diff --git a/QA/doqmtests.mpi b/QA/doqmtests.mpi index a8c063798b..942befa16f 100755 --- a/QA/doqmtests.mpi +++ b/QA/doqmtests.mpi @@ -25,7 +25,7 @@ endif ./runtests.mpi.unix procs $np auh2o autosym dft_he2+ h2mp2 h2o hess_h2o prop_h2o pyqa ./runtests.mpi.unix procs $np geom_zmatrix rimp2_ne scf_feco5 small_intchk tagcheck testtab ./runtests.mpi.unix procs $np h2o_dk u_sodft cosmo_h2o ch5n_nbo h2s_finite startag -./runtests.mpi.unix procs $np cosmo_h2o_dft +#./runtests.mpi.unix procs $np cosmo_h2o_dft # this test does not exist!? ./runtests.mpi.unix procs $np cosmo_trichloroethene esp esp_uhf dft_bsse ./runtests.mpi.unix procs $np dplot dft_meta dft_mpwb1khf dft_m05nh2ch3 prop_uhf_h2o ./runtests.mpi.unix procs $np et_zn_dimer vectors_rotate sad_ch3hf diff --git a/QA/tests/auh2o/auh2o.out b/QA/tests/auh2o/auh2o.out index 0bbbc0e3a2..63f7808886 100644 --- a/QA/tests/auh2o/auh2o.out +++ b/QA/tests/auh2o/auh2o.out @@ -1,122 +1,142 @@ - argument 1 = auh2o - Unable to open auh2o --- appending .nw + argument 1 = auh2o.nw + + + +============================== echo of input deck ============================== +# This input exposed bug in freeze core atomic for centers with ECPs +echo + +start Au+(H2O)2 +title "Au+(H2O)2, H2O aVTZ using optimal MP2/aVDZ geometry" + +charge 1 # Overall +1 charge + +geometry + +symmetry group C2 + +Au 0.0 0.0 0.009361 +O 0.0 2.036904 0.009358 +H 0.125560 2.461223 -0.856506 +H -0.776831 2.461225 0.411874 +end + +basis spherical + Au library LANL2DZ_ECP + H library 6-31g + O library 6-31g +end + +ecp spherical + Au library LANL2DZ_ECP +end + +mp2 + freeze core atomic +end + +task mp2 # Perform a single point MP2 +================================================================================ + + - - - Northwest Computational Chemistry Package (NWChem) 3.2 + + + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. - Job information - --------------- + Job information + --------------- - hostname = fermi - program = /msrc/home/d3g681/nwchem_pavel/bin/SOLARIS/nwchem - date = Wed Jul 8 15:38:20 1998 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:20:59 2010 - compiled = Wed Jul 8 15:35:43 PDT 1998 - source = /msrc/home/d3g681/nwchem_pavel - input = auh2o.nw - prefix = Au+(H2O)2. - data base = /tmp/Au+(H2O)2.db - status = startup - nproc = 1 - time left = -1s + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev + nwchem branch = Development + input = auh2o.nw + prefix = Au+(H2O)2. + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Au+(H2O)2.db + status = startup + nproc = 4 + time left = -1s - Memory information - ------------------ - heap = 2949121 doubles = 23.6 Mbytes - stack = 2949121 doubles = 23.6 Mbytes - global = 5898240 doubles = 47.2 Mbytes (distinct from heap & stack) - total = 11796482 doubles = 94.4 Mbytes - verify = yes - hardfail = no + Memory information + ------------------ + + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = /tmp - 0 scratch = /tmp - - Au+(H2O)2, H2O aVTZ using optimal MP2/aVDZ geometry - --------------------------------------------------- - + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + + NWChem Input Module + ------------------- + + + Au+(H2O)2, H2O aVTZ using optimal MP2/aVDZ geometry + --------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + Looking for out-of-plane bends + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 Au 79.0000 0.00000000 0.00000000 0.00936117 @@ -126,14 +146,14 @@ 5 H 1.0000 -0.12556000 -2.46122300 -0.85650583 6 H 1.0000 -0.77683100 2.46122500 0.41187417 7 H 1.0000 0.77683100 -2.46122500 0.41187417 - + Atomic Mass ----------- - + Au 196.966600 O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 422.9176493557 @@ -142,54 +162,109 @@ X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C2 Group number 4 Group order 2 No. of unique centers 4 - + Symmetry unique atoms - + 1 2 4 6 - - **** WARNING Zero Coefficient **** on atom " Au" - angular momentum value: 0 standard basis set name: "LANL2DZ_ECP" - input line that generated warning: - 40690: 0.2826000 0.0000000 1.3064399 + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 2.03690 + 2 Stretch 1 3 2.03690 + 3 Stretch 2 4 0.97238 + 4 Stretch 2 6 0.97239 + 5 Stretch 3 5 0.97238 + 6 Stretch 3 7 0.97239 + 7 Bend 1 2 4 115.87255 + 8 Bend 1 2 6 115.87253 + 9 Bend 1 3 5 115.87255 + 10 Bend 1 3 7 115.87253 + 11 Bend 2 3 5 115.87246 + 12 Bend 2 3 7 115.87257 + 13 Bend 3 2 4 115.87246 + 14 Bend 3 2 6 115.87257 + 15 Bend 4 2 6 106.34015 + 16 Bend 5 3 7 106.34015 + 17 Torsion 4 2 3 5 -16.50203 + 18 Torsion 4 2 3 7 109.13997 + 19 Torsion 2 4 1 3 179.99993 + 20 Torsion 5 3 2 6 109.13997 + 21 Torsion 2 1 5 3 179.99993 + 22 Torsion 6 2 3 7 -125.21802 + 23 Torsion 2 6 1 3 -179.99955 + 24 Torsion 2 1 7 3 -179.99955 + + + XYZ format geometry + ------------------- + 7 + geometry + Au 0.00000000 0.00000000 0.00936117 + O 0.00000000 2.03690400 0.00935817 + O 0.00000000 -2.03690400 0.00935817 + H 0.12556000 2.46122300 -0.85650583 + H -0.12556000 -2.46122300 -0.85650583 + H -0.77683100 2.46122500 0.41187417 + H 0.77683100 -2.46122500 0.41187417 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 O | 1 Au | 3.84919 | 2.03690 + 3 O | 1 Au | 3.84919 | 2.03690 + 4 H | 2 O | 1.83754 | 0.97238 + 5 H | 3 O | 1.83754 | 0.97238 + 6 H | 2 O | 1.83754 | 0.97239 + 7 H | 3 O | 1.83754 | 0.97239 + ------------------------------------------------------------------------------ + number of included internuclear distances: 6 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 O | 1 Au | 3 O | 180.00 + 1 Au | 2 O | 4 H | 115.87 + 1 Au | 2 O | 6 H | 115.87 + 4 H | 2 O | 6 H | 106.34 + 1 Au | 3 O | 5 H | 115.87 + 1 Au | 3 O | 7 H | 115.87 + 5 H | 3 O | 7 H | 106.34 + ------------------------------------------------------------------------------ + number of included internuclear angles: 7 + ============================================================================== + + + + library name resolved from: .nwchemrc + library file name is: **** WARNING Zero Coefficient **** on atom " Au" - angular momentum value: 1 standard basis set name: "LANL2DZ_ECP" + angular momentum value: 0 standard basis set name: "LANL2DZ ECP" input line that generated warning: - 40694: 3.6840000 -0.2802681 0.0000000 - - - **** WARNING Zero Coefficient **** on atom " Au" - angular momentum value: 1 standard basis set name: "LANL2DZ_ECP" - input line that generated warning: - 40695: 1.6660000 0.7818398 0.0000000 - - - **** WARNING Zero Coefficient **** on atom " Au" - angular momentum value: 1 standard basis set name: "LANL2DZ_ECP" - input line that generated warning: - 40696: 0.5989000 0.4804776 0.0000000 - - - **** WARNING Zero Coefficient **** on atom " Au" - angular momentum value: 1 standard basis set name: "LANL2DZ_ECP" - input line that generated warning: - 40697: 0.6838000 0.0000000 -0.0952078 - - - **** WARNING Zero Coefficient **** on atom " Au" - angular momentum value: 1 standard basis set name: "LANL2DZ_ECP" - input line that generated warning: - 40698: 0.0977000 0.0000000 1.0299147 + 1199: 0.2826000 0.0000000 1.3064399 Basis "ao basis" -> "" (spherical) ----- @@ -197,119 +272,121 @@ --------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 2.809000 -1.202156 - 1 S 1.595000 1.674158 - 1 S 0.532700 0.352659 - - 2 S 2.809000 1.160848 - 2 S 1.595000 -1.864285 - 2 S 0.532700 -1.035623 - 2 S 0.282600 1.306440 - - 3 S 0.059800 1.000000 - - 4 P 3.684000 -0.280268 - 4 P 1.666000 0.781840 - 4 P 0.598900 0.480478 - - 5 P 0.683800 -0.095208 - 5 P 0.097700 1.029915 - - 6 P 0.027900 1.000000 - - 7 D 1.287000 0.584427 - 7 D 0.433500 0.529816 - - 8 D 0.139600 1.000000 - + 1 S 2.80900000E+00 -1.202156 + 1 S 1.59500000E+00 1.674158 + 1 S 5.32700000E-01 0.352659 + + 2 S 2.80900000E+00 1.160848 + 2 S 1.59500000E+00 -1.864285 + 2 S 5.32700000E-01 -1.035623 + 2 S 2.82600000E-01 1.306440 + + 3 S 5.98000000E-02 1.000000 + + 4 P 3.68400000E+00 -0.280268 + 4 P 1.66600000E+00 0.781840 + 4 P 5.98900000E-01 0.480478 + + 5 P 6.83800000E-01 -0.095208 + 5 P 9.77000000E-02 1.029915 + + 6 P 2.79000000E-02 1.000000 + + 7 D 1.28700000E+00 0.584427 + 7 D 4.33500000E-01 0.529816 + + 8 D 1.39600000E-01 1.000000 + H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 18.731137 0.033495 - 1 S 2.825394 0.234727 - 1 S 0.640122 0.813757 - - 2 S 0.161278 1.000000 - + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 5484.671700 0.001831 - 1 S 825.234950 0.013950 - 1 S 188.046960 0.068445 - 1 S 52.964500 0.232714 - 1 S 16.897570 0.470193 - 1 S 5.799635 0.358521 - - 2 S 15.539616 -0.110778 - 2 S 3.599934 -0.148026 - 2 S 1.013762 1.130767 - - 3 P 15.539616 0.070874 - 3 P 3.599934 0.339753 - 3 P 1.013762 0.727159 - - 4 S 0.270006 1.000000 - - 5 P 0.270006 1.000000 - + 1 S 5.48467170E+03 0.001831 + 1 S 8.25234950E+02 0.013950 + 1 S 1.88046960E+02 0.068445 + 1 S 5.29645000E+01 0.232714 + 1 S 1.68975700E+01 0.470193 + 1 S 5.79963530E+00 0.358521 + + 2 S 1.55396160E+01 -0.110778 + 2 S 3.59993360E+00 -0.148026 + 2 S 1.01376180E+00 1.130767 + + 3 P 1.55396160E+01 0.070874 + 3 P 3.59993360E+00 0.339753 + 3 P 1.01376180E+00 0.727159 + + 4 S 2.70005800E-01 1.000000 + + 5 P 2.70005800E-01 1.000000 + Summary of "ao basis" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Au LANL2DZ_ECP 8 22 3s3p2d + Au LANL2DZ ECP 8 22 3s3p2d H 6-31g 2 2 2s O 6-31g 5 9 3s2p - ECP "ecp basis" -> "" - ----- - ECP Basis is spherical, 5d, 7f, 9g ... + library name resolved from: .nwchemrc + library file name is: + + ECP "ecp basis" -> "" (spherical) + ----- Au (Gold) Replaces 60 electrons ---------------------------------- R-exponent Exponent Coefficients - ------------ ------------------------------------------------------------ + ------------ --------------------------------------------------------- 1 U L 1.00 622.628796 -60.000000 1 U L 2.00 136.284361 -555.529231 1 U L 2.00 33.154978 -168.001979 - 1 U L 2.00 9.989489 -63.039988 + 1 U L 2.00 9.989490 -63.039988 1 U L 2.00 3.048131 -4.251668 - + 2 U-s 0.00 194.737430 3.000000 2 U-s 1.00 351.532745 38.602088 2 U-s 2.00 122.327040 864.837073 2 U-s 2.00 32.091462 374.993552 2 U-s 2.00 5.245181 289.791010 2 U-s 2.00 4.491622 -152.453277 - + 3 U-p 0.00 420.615880 2.000000 3 U-p 1.00 109.441782 73.888563 3 U-p 2.00 34.171428 326.672987 3 U-p 2.00 5.987975 126.581459 - + 4 U-d 0.00 219.266616 3.000000 4 U-d 1.00 122.729779 55.679315 4 U-d 2.00 63.106337 449.198734 4 U-d 2.00 18.368452 215.026909 4 U-d 2.00 4.497284 64.084100 - + 5 U-f 0.00 108.550604 4.000000 5 U-f 1.00 56.479553 51.806534 5 U-f 2.00 29.206916 231.218311 5 U-f 2.00 9.544054 119.004739 5 U-f 2.00 2.896512 15.342419 - + NWChem SCF Module ----------------- - - + + Au+(H2O)2, H2O aVTZ using optimal MP2/aVDZ geometry - - + + ao basis = "ao basis" functions = 48 @@ -319,7 +396,7 @@ charge = 1.00 wavefunction = RHF input vectors = atomic - output vectors = /tmp/Au+(H2O)2.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Au+(H2O)2.movecs use symmetry = T symmetry adapt = T @@ -328,56 +405,56 @@ ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - Au LANL2DZ_ECP 8 22 3s3p2d + Au LANL2DZ ECP 8 22 3s3p2d H 6-31g 2 2 2s O 6-31g 5 9 3s2p Symmetry analysis of basis -------------------------- - + a 25 b 23 - - Forming initial guess at 5.4s - + Forming initial guess at 0.1s + + Superposition of Atomic Density Guess ------------------------------------- - - Sum of atomic energies: -260.81966748 - Renormalizing density from 39.00 to 38 - + Sum of atomic energies: -268.11660703 + + Renormalizing density from 39.00 to 38 + Non-variational initial energy ------------------------------ - Total energy = -239.237429 - 1-e energy = -569.791882 - 2-e energy = 205.660596 - HOMO = -1.460534 - LUMO = -1.420037 - - + Total energy = -249.706158 + 1-e energy = -583.320362 + 2-e energy = 208.720348 + HOMO = -1.439826 + LUMO = -1.396047 + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a 2 b - + Orbital symmetries: - + 1 a 2 b 3 a 4 b 5 a 6 b 7 a 8 b 9 a 10 a 11 b 12 a 13 b 14 a 15 b 16 a 17 b 18 a 19 b 20 a 21 a 22 b 23 b 24 a 25 b 26 b 27 a 28 a 29 a - - Starting SCF solution at 12.1s + + Starting SCF solution at 0.2s @@ -385,60 +462,64 @@ Quadratically convergent ROHF Convergence threshold : 1.000E-06 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-08 ---------------------------------------------- - Integral file = /tmp/Au+(H2O)2.aoints.0 - Record size in doubles = 32769 No. of integs per rec = 21844 - Max. records in memory = 17 Max. records in file = 5350 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Au+(H2O)2.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 5 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 2.821D+04 #integrals = 2.366D+05 #direct = 0.0% #cached =100.0% + #quartets = 2.821D+04 #integrals = 2.431D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -282.3731214252 6.61D+00 2.63D+00 22.5 - 2 -285.7174155842 2.51D+00 7.97D-01 23.0 - 3 -286.2375917791 1.06D+00 2.52D-01 23.5 - 4 -286.3000972973 4.57D-01 1.47D-01 23.8 - 5 -286.3134088901 1.98D-01 6.38D-02 24.1 - 6 -286.3161128756 1.66D-02 4.64D-03 24.8 - 7 -286.3161838372 1.70D-04 6.11D-05 25.7 - 8 -286.3161838415 2.24D-08 5.12D-09 27.3 + 1 -282.3004291602 6.35D+00 2.88D+00 0.3 + 2 -285.7346887903 3.35D+00 1.62D+00 0.3 + 3 -286.0224613598 2.40D+00 1.42D+00 0.3 + 4 -286.2820724451 5.67D-01 2.03D-01 0.3 + 5 -286.3111730400 3.14D-01 1.88D-01 0.3 + 6 -286.3156769057 5.13D-02 2.09D-02 0.3 + 7 -286.3161818066 2.76D-03 1.13D-03 0.4 + 8 -286.3161840148 6.14D-06 1.91D-06 0.4 + 9 -286.3161840148 9.65D-08 3.26D-08 0.4 Final RHF results ------------------ - Total SCF energy = -286.316183841524 - One-electron energy = -688.128036128339 - Two-electron energy = 276.917995721743 + Total SCF energy = -286.316184014786 + One-electron energy = -688.128036912047 + Two-electron energy = 276.917996332190 Nuclear repulsion energy = 124.893856565071 - Time for solution = 15.4s + Time for solution = 0.3s + - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a 2 b - + Orbital symmetries: - + 1 a 2 b 3 a 4 b 5 a 6 b 7 a 8 b 9 b 10 a 11 a 12 b 13 a 14 b 15 b 16 a 17 b 18 a 19 a 20 b 21 a 22 a 23 b 24 a 25 b 26 a 27 b 28 b 29 a - + Final eigenvalues ----------------- @@ -472,214 +553,251 @@ 27 0.1019 28 0.1145 29 0.1160 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 9 Occ=2.000000D+00 E=-9.761671D-01 Symmetry=b + + Vector 9 Occ=2.000000D+00 E=-9.761670D-01 Symmetry=b + MO Center= -2.9D-17, 2.6D-15, -6.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.304781 3 O pz 27 -0.304781 2 O pz - 34 0.208142 3 O px 25 0.208142 2 O px - 31 -0.181368 2 O pz 40 0.181368 3 O pz - 43 -0.168638 5 H s 41 0.168638 4 H s - 45 -0.166832 6 H s 47 0.166832 7 H s - + 27 0.304781 2 O pz 36 -0.304781 3 O pz + 34 -0.208142 3 O px 25 -0.208142 2 O px + 31 0.181368 2 O pz 40 -0.181368 3 O pz + 43 0.168638 5 H s 41 -0.168638 4 H s + 45 0.166832 6 H s 47 -0.166832 7 H s + Vector 10 Occ=2.000000D+00 E=-9.743670D-01 Symmetry=a + MO Center= -1.1D-13, 1.3D-13, -6.1D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.297591 2 O pz 36 0.297591 3 O pz + 36 0.297591 3 O pz 27 0.297591 2 O pz 34 0.221342 3 O px 25 -0.221342 2 O px - 31 0.177367 2 O pz 40 0.177367 3 O pz + 40 0.177367 3 O pz 31 0.177367 2 O pz 45 0.170128 6 H s 47 0.170128 7 H s 41 -0.168031 4 H s 43 -0.168031 5 H s - + Vector 11 Occ=2.000000D+00 E=-9.182115D-01 Symmetry=a + MO Center= 4.6D-15, -1.7D-14, 3.0D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.344197 3 O py 26 -0.344197 2 O py 17 -0.272638 1 Au d 2 30 -0.250308 2 O py 39 0.250308 3 O py 15 -0.156849 1 Au d 0 - - Vector 12 Occ=2.000000D+00 E=-8.550245D-01 Symmetry=b + + Vector 12 Occ=2.000000D+00 E=-8.550244D-01 Symmetry=b + MO Center= 5.1D-15, 2.2D-14, 4.8D-02, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.316171 3 O py 26 0.316171 2 O py + 26 0.316171 2 O py 35 0.316171 3 O py 30 0.245812 2 O py 39 0.245812 3 O py 25 -0.203291 2 O px 34 -0.203291 3 O px - 37 0.157263 3 O s 28 -0.157263 2 O s - + 28 -0.157263 2 O s 37 0.157263 3 O s + Vector 13 Occ=2.000000D+00 E=-8.044526D-01 Symmetry=a + MO Center= 1.4D-14, 6.4D-14, 4.7D-02, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.298475 2 O px 34 -0.298475 3 O px - 13 0.298039 1 Au d -2 27 0.237726 2 O pz - 36 0.237726 3 O pz 38 -0.221275 3 O px + 13 0.298039 1 Au d -2 36 0.237726 3 O pz + 27 0.237726 2 O pz 38 -0.221275 3 O px 29 0.221275 2 O px 40 0.174999 3 O pz 31 0.174999 2 O pz - - Vector 14 Occ=2.000000D+00 E=-7.837531D-01 Symmetry=b + + Vector 14 Occ=2.000000D+00 E=-7.837530D-01 Symmetry=b + MO Center= -1.3D-14, -3.6D-14, -5.1D-03, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.286094 2 O px 34 0.286094 3 O px - 26 0.271509 2 O py 35 0.271509 3 O py + 35 0.271509 3 O py 26 0.271509 2 O py 14 0.225625 1 Au d -1 30 0.216474 2 O py - 39 0.216474 3 O py 38 0.215802 3 O px - 29 0.215802 2 O px 27 0.179068 2 O pz - + 39 0.216474 3 O py 29 0.215802 2 O px + 38 0.215802 3 O px 36 -0.179068 3 O pz + Vector 15 Occ=2.000000D+00 E=-6.649548D-01 Symmetry=b + MO Center= 2.6D-15, 1.4D-14, 2.1D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.712908 1 Au d -1 16 0.559994 1 Au d 1 - + 14 0.712907 1 Au d -1 16 0.559996 1 Au d 1 + Vector 16 Occ=2.000000D+00 E=-6.637600D-01 Symmetry=a + MO Center= -7.9D-16, 2.9D-16, 4.6D-03, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.789803 1 Au d 0 17 -0.462314 1 Au d 2 - + Vector 17 Occ=2.000000D+00 E=-6.628184D-01 Symmetry=b + MO Center= -9.3D-15, 9.3D-15, 9.1D-04, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.736538 1 Au d 1 14 -0.546196 1 Au d -1 - + 16 0.736537 1 Au d 1 14 -0.546198 1 Au d -1 + Vector 18 Occ=2.000000D+00 E=-6.566101D-01 Symmetry=a + MO Center= 7.9D-15, 1.0D-14, 2.4D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.875296 1 Au d -2 25 -0.162167 2 O px 34 0.162167 3 O px 15 -0.151666 1 Au d 0 - + Vector 19 Occ=2.000000D+00 E=-5.911129D-01 Symmetry=a + MO Center= -1.0D-14, -9.7D-15, -1.9D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.680989 1 Au d 2 3 0.384526 1 Au s 15 0.384203 1 Au d 0 2 0.231375 1 Au s - + Vector 20 Occ=0.000000D+00 E=-9.014866D-02 Symmetry=b + MO Center= 5.9D-15, -4.0D-15, -1.4D-02, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.785537 1 Au py 10 -0.635845 1 Au px - 28 -0.223864 2 O s 37 0.223864 3 O s - - Vector 21 Occ=0.000000D+00 E=-8.941499D-02 Symmetry=a + 11 0.785536 1 Au py 10 -0.635845 1 Au px + 37 0.223864 3 O s 28 -0.223864 2 O s + + Vector 21 Occ=0.000000D+00 E=-8.941501D-02 Symmetry=a + MO Center= 1.7D-14, 1.1D-13, -8.2D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.583867 1 Au pz 3 -0.515523 1 Au s - 28 0.389218 2 O s 37 0.389218 3 O s - 17 0.292530 1 Au d 2 46 -0.212966 6 H s + 12 0.583866 1 Au pz 3 -0.515524 1 Au s + 37 0.389219 3 O s 28 0.389219 2 O s + 17 0.292531 1 Au d 2 46 -0.212966 6 H s 48 -0.212966 7 H s 42 -0.200551 4 H s 44 -0.200551 5 H s 2 -0.190076 1 Au s - - Vector 22 Occ=0.000000D+00 E=-7.664430D-02 Symmetry=a + + Vector 22 Occ=0.000000D+00 E=-7.664431D-02 Symmetry=a + MO Center= 1.6D-14, 4.4D-14, 8.0D-01, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.687434 1 Au pz 3 0.449175 1 Au s - 37 -0.350907 3 O s 28 -0.350907 2 O s - 17 -0.259850 1 Au d 2 48 0.197733 7 H s - 46 0.197733 6 H s 42 0.192610 4 H s - 44 0.192610 5 H s 2 0.176733 1 Au s - + 12 0.687435 1 Au pz 3 0.449174 1 Au s + 37 -0.350906 3 O s 28 -0.350906 2 O s + 17 -0.259850 1 Au d 2 46 0.197733 6 H s + 48 0.197733 7 H s 42 0.192609 4 H s + 44 0.192609 5 H s 2 0.176733 1 Au s + Vector 23 Occ=0.000000D+00 E=-7.009797D-02 Symmetry=b + MO Center= -4.0D-14, -7.7D-14, -6.0D-02, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.729531 1 Au py 10 0.646310 1 Au px - 28 -0.225929 2 O s 37 0.225929 3 O s + 37 0.225929 3 O s 28 -0.225929 2 O s 7 0.159475 1 Au px - + Vector 24 Occ=0.000000D+00 E= 5.213552D-02 Symmetry=a + MO Center= 1.1D-14, -7.2D-14, -2.9D-01, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.210330 1 Au pz 12 -0.751212 1 Au pz - 44 0.463883 5 H s 42 0.463883 4 H s - 3 -0.211832 1 Au s 6 -0.199409 1 Au pz - 37 -0.159896 3 O s 28 -0.159896 2 O s - + 42 0.463883 4 H s 44 0.463883 5 H s + 3 -0.211833 1 Au s 6 -0.199409 1 Au pz + 28 -0.159896 2 O s 37 -0.159896 3 O s + Vector 25 Occ=0.000000D+00 E= 5.975317D-02 Symmetry=b + MO Center= 3.8D-14, -2.9D-14, -1.4D-02, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.263814 1 Au px 10 -0.817550 1 Au px - 46 0.340246 6 H s 48 -0.340246 7 H s + 7 1.263815 1 Au px 10 -0.817550 1 Au px + 48 -0.340246 7 H s 46 0.340246 6 H s 42 -0.219065 4 H s 44 0.219065 5 H s 4 -0.204488 1 Au px - - Vector 26 Occ=0.000000D+00 E= 7.493524D-02 Symmetry=a + + Vector 26 Occ=0.000000D+00 E= 7.493517D-02 Symmetry=a + MO Center= -3.0D-15, 4.2D-15, 2.0D-01, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.865356 6 H s 48 0.865356 7 H s 3 -0.757980 1 Au s 28 -0.544761 2 O s - 37 -0.544761 3 O s 44 0.468461 5 H s - 42 0.468461 4 H s 39 0.370682 3 O py - 30 -0.370682 2 O py 9 -0.280155 1 Au pz - + 37 -0.544761 3 O s 42 0.468461 4 H s + 44 0.468461 5 H s 30 -0.370682 2 O py + 39 0.370682 3 O py 9 -0.280156 1 Au pz + Vector 27 Occ=0.000000D+00 E= 1.019272D-01 Symmetry=b + MO Center= -5.5D-15, -4.7D-14, -5.4D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.203838 4 H s 44 -1.203838 5 H s - 11 -0.686926 1 Au py 28 -0.456682 2 O s - 37 0.456682 3 O s 40 -0.453548 3 O pz - 31 0.453548 2 O pz 10 -0.327258 1 Au px - 48 0.326106 7 H s 46 -0.326106 6 H s - + 44 1.203838 5 H s 42 -1.203838 4 H s + 11 0.686927 1 Au py 37 -0.456682 3 O s + 28 0.456682 2 O s 31 -0.453548 2 O pz + 40 0.453548 3 O pz 10 0.327258 1 Au px + 46 0.326105 6 H s 48 -0.326105 7 H s + Vector 28 Occ=0.000000D+00 E= 1.144729D-01 Symmetry=b + MO Center= 4.9D-14, -4.6D-14, 2.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 1.154439 6 H s 48 -1.154439 7 H s - 11 -1.081646 1 Au py 28 -0.770424 2 O s - 37 0.770424 3 O s 8 0.614348 1 Au py - 10 0.402727 1 Au px 29 0.332258 2 O px - 38 0.332258 3 O px 7 -0.287996 1 Au px - + 48 1.154439 7 H s 46 -1.154439 6 H s + 11 1.081646 1 Au py 37 -0.770424 3 O s + 28 0.770424 2 O s 8 -0.614348 1 Au py + 10 -0.402727 1 Au px 29 -0.332258 2 O px + 38 -0.332258 3 O px 7 0.287996 1 Au px + Vector 29 Occ=0.000000D+00 E= 1.160144D-01 Symmetry=a + MO Center= -1.8D-15, 3.7D-16, -3.4D-01, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.997416 4 H s 44 0.997416 5 H s - 46 -0.784228 6 H s 48 -0.784228 7 H s + 44 0.997416 5 H s 42 0.997416 4 H s + 46 -0.784229 6 H s 48 -0.784229 7 H s 12 0.623474 1 Au pz 9 -0.494019 1 Au pz - 31 0.463327 2 O pz 40 0.463327 3 O pz + 40 0.463327 3 O pz 31 0.463327 2 O pz 29 -0.286051 2 O px 38 0.286051 3 O px - + Vector 30 Occ=0.000000D+00 E= 2.198113D-01 Symmetry=b + MO Center= 5.0D-15, -2.1D-14, -3.4D-02, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.973912 1 Au py 46 -0.551102 6 H s - 48 0.551102 7 H s 39 0.511778 3 O py - 30 0.511778 2 O py 44 0.491464 5 H s - 42 -0.491464 4 H s 35 0.184836 3 O py - 26 0.184836 2 O py 37 0.162017 3 O s - - Vector 31 Occ=0.000000D+00 E= 3.369611D-01 Symmetry=b + 8 1.973913 1 Au py 48 0.551102 7 H s + 46 -0.551102 6 H s 30 0.511778 2 O py + 39 0.511778 3 O py 44 0.491464 5 H s + 42 -0.491464 4 H s 26 0.184836 2 O py + 35 0.184836 3 O py 28 -0.162017 2 O s + + Vector 31 Occ=0.000000D+00 E= 3.369610D-01 Symmetry=b + MO Center= -1.0D-14, -2.5D-14, 5.1D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.074226 1 Au d 1 16 -0.575008 1 Au d 1 - 46 -0.216006 6 H s 48 0.216006 7 H s - + 48 0.216006 7 H s 46 -0.216006 6 H s + Vector 32 Occ=0.000000D+00 E= 3.399435D-01 Symmetry=a + MO Center= -1.6D-15, 4.9D-15, 1.2D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.960879 1 Au d 0 15 -0.506662 1 Au d 0 22 -0.505710 1 Au d 2 17 0.279462 1 Au d 2 - 42 -0.194237 4 H s 44 -0.194237 5 H s - 48 0.157482 7 H s 46 0.157482 6 H s - + 44 -0.194237 5 H s 42 -0.194237 4 H s + 46 0.157482 6 H s 48 0.157482 7 H s + Vector 33 Occ=0.000000D+00 E= 3.793633D-01 Symmetry=b + MO Center= 2.4D-14, 1.2D-14, 3.4D-02, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.191349 1 Au d -1 14 -0.576391 1 Au d -1 - + Vector 34 Occ=0.000000D+00 E= 3.840890D-01 Symmetry=a + MO Center= 1.3D-14, 8.7D-15, 8.8D-03, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 1.208056 1 Au d -2 13 -0.574338 1 Au d -2 - + Vector 35 Occ=0.000000D+00 E= 6.198679D-01 Symmetry=a + MO Center= -5.0D-14, 2.7D-13, 6.7D-02, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.137415 1 Au d 2 3 -1.364556 1 Au s - 20 1.199491 1 Au d 0 28 0.884314 2 O s - 37 0.884314 3 O s 30 -0.764176 2 O py - 39 0.764176 3 O py 2 -0.433522 1 Au s + 22 2.137415 1 Au d 2 3 -1.364555 1 Au s + 20 1.199490 1 Au d 0 37 0.884314 3 O s + 28 0.884314 2 O s 30 -0.764175 2 O py + 39 0.764175 3 O py 2 -0.433522 1 Au s 42 0.426968 4 H s 44 0.426968 5 H s - - + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.01011408 + + moments of inertia (a.u.) + ------------------ + 567.724815918648 11.537877415498 0.000000000000 + 11.537877415498 11.006603263114 0.000000000000 + 0.000000000000 0.000000000000 565.632691984726 + Mulliken analysis of the total density -------------------------------------- @@ -693,17 +811,33 @@ 6 H 1 0.49 0.46 0.03 7 H 1 0.49 0.46 0.03 - Parallel integral file used 11 records with 0 large values + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 1.000000 0.000000 39.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.806256 0.000000 -1.061403 + + 2 2 0 0 -23.396696 0.000000 4.422633 + 2 1 1 0 -6.276521 0.000000 -11.448295 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -4.045295 0.000000 323.588924 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -22.124987 0.000000 6.462024 + + + Parallel integral file used 8 records with 0 large values NWChem MP2 Semi-direct Energy/Gradient Module --------------------------------------------- - - - Au+(H2O)2, H2O aVTZ using optimal MP2/aVDZ geometry - - - Read molecular orbitals from /tmp/Au+(H2O)2.movecs + + Au+(H2O)2, H2O aVTZ using optimal MP2/aVDZ geometry + Basis functions = 48 Molecular orbitals = 48 @@ -716,58 +850,64 @@ Use MO symmetry = T Use skeleton AO sym = T + AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09 GA uses MA = F GA memory limited = T - Available: local mem= 5881519 global mem= 47149056 local disk=184585216. - 1 passes of 17: 226938 17271 567925. - - Semi-direct pass number 1 of 1 for RHF alpha+beta at 29.8s -Node 0 wrote 4.4 Mb in 0.4 s Agg I/O rate: 10.5 Mb/s - Done moints_semi at 69.7s - Done maket at 71.3s - Done multipass loop at 71.3s + Available: + local mem= 3.28D+07 + global mem= 3.28D+07 + local disk= 1.44D+09 + 1 passes of 17: 353937 13746 157539. + + Semi-direct pass number 1 of 1 for RHF alpha+beta at 0.6s +Node 0 wrote 1.2 Mb in 0.0 s Agg I/O rate: 3092.3 Mb/s + Done moints_semi at 1.1s + Done maket at 1.1s + Done multipass loop at 1.1s ------------------------------------------- - SCF energy -286.316183841524 - Correlation energy -0.325513529500 - Total MP2 energy -286.641697371025 + SCF energy -286.316184014786 + Correlation energy -0.325513508317 + Singlet pairs -0.200377324403 + Triplet pairs -0.125136183914 + Total MP2 energy -286.641697523103 ------------------------------------------- ----------------------- Performance information ----------------------- - Timer overhead = 2.97D-05 seconds/call + Timer overhead = 4.00D-07 seconds/call - Nr. of calls CPU time (s) Wall time (s) - ------------------------- --------------------- --------------------- - Name Min Avg Max Min Avg Max Min Avg Max - mp2: moints 1 1 1 39. 39. 39. 40. 40. 40. - mp2: maket 1 1 1 1.5 1.5 1.5 1.6 1.6 1.6 - mp2: total 1 1 1 42. 42. 42. 43. 43. 43. + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +mp2: moin 1 1 1 0.44 0.44 0.44 0.45 0.45 0.45 0.45 0.0 0.0 0.0 +mp2: make 1 1 1 2.20E-2 2.87E-2 3.40E-2 3.61E-2 3.61E-2 3.61E-2 3.61E-2 0.0 0.0 0.0 +mp2: tota 1 1 1 0.51 0.51 0.52 0.57 0.57 0.57 0.57 0.0 0.0 0.0 - The average no. of pstat calls per process was 3.00D+00 with a timing overhead of 8.90D-05s + The average no. of pstat calls per process was 3.00D+00 + with a timing overhead of 1.20D-06s - Task times cpu: 65.6s wall: 67.0s + Task times cpu: 0.9s wall: 1.1s + Summary of allocated global arrays +----------------------------------- + No active global arrays - Summary of allocated global arrays - ---------------------------------- - No active global arrays - GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 562 562 3.78e+04 2.33e+04 3.84e+04 0 0 0 -bytes total: 1.34e+07 1.12e+07 7.34e+06 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 1022864 bytes - +calls: 580 580 1.31e+04 7309 1.23e+04 0 0 645 +number of processes/call 1.10e+00 1.65e+00 1.02e+00 0.00e+00 0.00e+00 +bytes total: 8.54e+06 3.99e+06 1.93e+06 0.00e+00 0.00e+00 5.16e+03 +bytes remote: 3.29e+06 1.35e+06 9.05e+05 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 1097224 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -778,55 +918,45 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 40 22 current total bytes 0 0 - maximum total bytes 4587900 4124908 - maximum total K-bytes 4588 4125 - maximum total M-bytes 5 5 + maximum total bytes 2713464 22510128 + maximum total K-bytes 2714 22511 + maximum total M-bytes 3 23 + + + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 3.1" (1997), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - Anchell, J.; Apra, E.; Bernholdt, D.; Borowski, P.; Clark, T.; - Clerc, D.; Dachsel, H.; Deegan, M.; Dupuis, M.;Dyall, K.; - Fann, G.; Fruchtl, H.; Gutowski, M.; Harrison, R.; Hess, A.; - Jaffe, J.; Kendall, R.; Kobayashi, R.; Kutteh, R.; Lin, Z.; - Littlefield, R.; Long, X.; Meng, B.; Nichols, J.; Nieplocha, J.; - Rendall, A.; Stave, M.; Straatsma, T.;Taylor, H.; Thomas, G.; - Wolinski, K.; Wong, A.; "NWChem, A Computational Chemistry - Package for Parallel Computers, Version 3.1" (1997), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - REFERENCES - ---------- - - Where appropriate, please cite the following reference(s) - when publishing results obtained with NWChem: - - - 1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison, - R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, - H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha, - "Parallel Computational Chemistry Made Easier: The Development of NWChem," - Int. J. Quantum Chem. Symposium 29, 475-483 (1995). - - - - Total times cpu: 70.3s wall: 71.7s + Total times cpu: 0.9s wall: 1.1s diff --git a/QA/tests/band/band.nw b/QA/tests/band/band.nw index fa822c31d1..c74cbed214 100644 --- a/QA/tests/band/band.nw +++ b/QA/tests/band/band.nw @@ -1,3 +1,4 @@ +echo title "GaN 8 atom cubic cell" start band diff --git a/QA/tests/br2_dk/br2_dk.nw b/QA/tests/br2_dk/br2_dk.nw index 2f4cd7727a..7c3e23b4df 100644 --- a/QA/tests/br2_dk/br2_dk.nw +++ b/QA/tests/br2_dk/br2_dk.nw @@ -1,3 +1,4 @@ +echo start br2 geometry diff --git a/QA/tests/br2_dk/br2_dk.out b/QA/tests/br2_dk/br2_dk.out index 40f828db72..9b13bca384 100644 --- a/QA/tests/br2_dk/br2_dk.out +++ b/QA/tests/br2_dk/br2_dk.out @@ -1,89 +1,129 @@ argument 1 = br2_dk.nw -ARMCI configured for 4 cluster nodes + + + +============================== echo of input deck ============================== +echo +start br2 + +geometry + br 0 0 1.5 + br 0 0 -1.5 +end + +basis spherical + br S; 574300. 1.0 + br S; 89070. 1.0 + br S; 20210. 1.0 + br S; 5736. 1.0 + br S; 1899. 1.0 + br S; 698.7 1.0 + br S; 277.8 1.0 + br S; 115.2 1.0 + br S; 35.97 1.0 + br S; 15.5 1.0 + br S; 4.771 1.0 + br S; 2.077 1.0 + br S; 0.4211 1.0 + br S; 0.161 1.0 + br S; 0.04 1.0 + br S; 0.02 1.0 + br P; 4406. 1.0 + br P; 1042. 1.0 + br P; 332.1 1.0 + br P; 121.9 1.0 + br P; 49.24 1.0 + br P; 21.16 1.0 + br P; 8.836 1.0 + br P; 3.829 1.0 + br P; 1.643 1.0 + br P; 0.465 1.0 + br P; 0.1427 1.0 + br P; 0.04 1.0 + br D; 108.4 1.0 + br D; 30.71 1.0 + br D; 10.66 1.0 + br D; 3.851 1.0 + br D; 1.317 1.0 + br D; 0.33 1.0 + br D; 0.13 1.0 + br F; 0.555 1.0 +end + +relativistic + douglas-kroll dkh + clight 137.0360000d0 +end + +scf + thresh 1.0d-8 +end + +set tng:fivept t + +task scf + +task scf gradient + +task scf gradient numerical + +relativistic + douglas-kroll dk3full +end + +task scf +================================================================================ + + - - - Northwest Computational Chemistry Package (NWChem) 4.0 + + + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = j02n13.jupiter.emsl.pnl.gov - program = /u/bert/sources/jupiter/nwchem/bin/LAPI_PWR3/nwchem - date = Thu Feb 7 10:29:57 2002 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:36:39 2010 - compiled = Thu Jan 31 15:31:14 PST 2002 - source = /u/bert/sources/jupiter/nwchem + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = br2_dk.nw prefix = br2. - data base = ./br2.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.db status = startup - nproc = 16 + nproc = 4 time left = -1s @@ -91,30 +131,30 @@ ARMCI configured for 4 cluster nodes Memory information ------------------ - heap = 24182776 doubles = 184.5 Mbytes - stack = 24182785 doubles = 184.5 Mbytes - global = 48365568 doubles = 369.0 Mbytes (distinct from heap & stack) - total = 96731129 doubles = 738.0 Mbytes - verify = yes - hardfail = no + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 - (inverse scale = .529177249) + (inverse scale = 0.529177249) ORDER OF PRIMARY AXIS IS BEING SET TO 4 D4H symmetry detected @@ -123,24 +163,23 @@ ARMCI configured for 4 cluster nodes auto-z ------ 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 - 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 br 35.0000 .00000000 .00000000 1.50000000 - 2 br 35.0000 .00000000 .00000000 -1.50000000 - + 1 br 35.0000 0.00000000 0.00000000 1.50000000 + 2 br 35.0000 0.00000000 0.00000000 -1.50000000 + Atomic Mass ----------- - + br 78.918300 - + Effective nuclear repulsion energy (a.u.) 216.0807100082 @@ -148,33 +187,41 @@ ARMCI configured for 4 cluster nodes ---------------------------- X Y Z ---------------- ---------------- ---------------- - .0000000000 .0000000000 .0000000000 - + 0.0000000000 0.0000000000 0.0000000000 + Symmetry information -------------------- - + Group name D4h Group number 28 Group order 16 No. of unique centers 1 - + Symmetry unique atoms - + 1 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 3.00000 - + + + XYZ format geometry + ------------------- + 2 + geometry + br 0.00000000 0.00000000 1.50000000 + br 0.00000000 0.00000000 -1.50000000 + library name resolved from: .nwchemrc - library file name is: + library file name is: Basis "ao basis" -> "" (spherical) ----- @@ -183,77 +230,77 @@ ARMCI configured for 4 cluster nodes Exponent Coefficients -------------- --------------------------------------------------------- 1 S 5.74300000E+05 1.000000 - + 2 S 8.90700000E+04 1.000000 - + 3 S 2.02100000E+04 1.000000 - + 4 S 5.73600000E+03 1.000000 - + 5 S 1.89900000E+03 1.000000 - + 6 S 6.98700000E+02 1.000000 - + 7 S 2.77800000E+02 1.000000 - + 8 S 1.15200000E+02 1.000000 - + 9 S 3.59700000E+01 1.000000 - + 10 S 1.55000000E+01 1.000000 - + 11 S 4.77100000E+00 1.000000 - + 12 S 2.07700000E+00 1.000000 - + 13 S 4.21100000E-01 1.000000 - + 14 S 1.61000000E-01 1.000000 - + 15 S 4.00000000E-02 1.000000 - + 16 S 2.00000000E-02 1.000000 - + 17 P 4.40600000E+03 1.000000 - + 18 P 1.04200000E+03 1.000000 - + 19 P 3.32100000E+02 1.000000 - + 20 P 1.21900000E+02 1.000000 - + 21 P 4.92400000E+01 1.000000 - + 22 P 2.11600000E+01 1.000000 - + 23 P 8.83600000E+00 1.000000 - + 24 P 3.82900000E+00 1.000000 - + 25 P 1.64300000E+00 1.000000 - + 26 P 4.65000000E-01 1.000000 - + 27 P 1.42700000E-01 1.000000 - + 28 P 4.00000000E-02 1.000000 - + 29 D 1.08400000E+02 1.000000 - + 30 D 3.07100000E+01 1.000000 - + 31 D 1.06600000E+01 1.000000 - + 32 D 3.85100000E+00 1.000000 - + 33 D 1.31700000E+00 1.000000 - + 34 D 3.30000000E-01 1.000000 - + 35 D 1.30000000E-01 1.000000 - + 36 F 5.55000000E-01 1.000000 - + Summary of "ao basis" -> "" (spherical) @@ -274,18 +321,18 @@ The speed of light used in the relativistic calculations is 137.0360000000au. NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 188 atoms = 2 closed shells = 35 open shells = 0 - charge = .00 + charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./br2.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs use symmetry = T symmetry adapt = T @@ -299,7 +346,7 @@ The speed of light used in the relativistic calculations is 137.0360000000au. Symmetry analysis of basis -------------------------- - + a1g 36 a1u 0 a2g 0 @@ -310,55 +357,55 @@ The speed of light used in the relativistic calculations is 137.0360000000au. b2u 8 eg 42 eu 42 - - Forming initial guess at 14.9s - + Forming initial guess at 0.7s + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -5144.74924043 - + Non-variational initial energy ------------------------------ Total energy = -5191.125080 1-e energy = -7642.114664 2-e energy = 2234.908874 - HOMO = -.382106 - LUMO = -.307499 - - + HOMO = -0.382106 + LUMO = -0.307499 + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - - !! scf_movecs_sym_adapt: 32 vectors were symmetry contaminated + + !! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 10 vectors were symmetry contaminated Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a2u 2 a1g 3 a2u 4 a1g 5 a1g 6 a2u 7 eg 8 eg 9 eu 10 eu 11 a1g 12 a2u 13 a2u 14 a1g 15 eu 16 eu 17 eg 18 eg 19 a1g 20 eu - 21 eu 22 eg 23 eg 24 b2g 25 b1g - 26 b2u 27 b1u 28 a2u 29 a1g 30 a2u + 21 eu 22 eg 23 eg 24 b1g 25 b2g + 26 b1u 27 b2u 28 a2u 29 a1g 30 a2u 31 a1g 32 eu 33 eu 34 eg 35 eg 36 a2u 37 a1g 38 a2u 39 eu 40 eu 41 eg 42 eg 43 a1g 44 a2u 45 a1g - - Starting SCF solution at 25.2s + + Starting SCF solution at 2.3s @@ -366,56 +413,56 @@ The speed of light used in the relativistic calculations is 137.0360000000au. Quadratically convergent ROHF Convergence threshold : 1.000E-08 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- - Integral file = ./br2.aoints.00 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 26 Max. records in file = 42078 + Max. records in memory = 100 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 1.249D+06 #integrals = 8.507D+06 #direct = .0% #cached =100.0% + #quartets = 1.249D+06 #integrals = 8.507D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= .0 +File balance: exchanges= 4 moved= 1 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -5208.3218826685 4.03D+00 8.31D-01 22.6 - 2 -5208.3509751642 6.65D-01 1.86D-01 34.1 - 3 -5208.3548664412 3.86D-01 7.83D-02 39.3 - 4 -5208.3553810749 1.04D-02 5.45D-03 46.4 - 5 -5208.3553958830 3.17D-05 1.17D-05 53.5 - 6 -5208.3553958832 5.29D-07 2.53D-07 62.1 - 7 -5208.3553958831 1.12D-10 2.12D-11 67.5 + 1 -5208.3218826665 4.03D+00 8.31D-01 4.7 + 2 -5208.3509751623 6.65D-01 1.86D-01 6.1 + 3 -5208.3548664393 3.86D-01 7.83D-02 6.8 + 4 -5208.3553810736 1.04D-02 5.45D-03 7.9 + 5 -5208.3553958817 3.17D-05 1.17D-05 9.4 + 6 -5208.3553958819 5.29D-07 2.53D-07 11.3 + 7 -5208.3553958819 1.12D-10 2.10D-11 12.0 Final RHF results ------------------ - Total SCF energy = -5208.355395883143 - One-electron energy = -7675.252505185873 - Two-electron energy = 2250.816399294520 + Total SCF energy = -5208.355395881870 + One-electron energy = -7675.252505184758 + Two-electron energy = 2250.816399294677 Nuclear repulsion energy = 216.080710008210 - Time for solution = 53.0s + Time for solution = 9.9s + - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a2u 2 a1g 3 a2u 4 a1g 5 a2u 6 a1g 7 eg 8 eg 9 eu 10 eu 11 a1g 12 a2u 13 a1g 14 a2u 15 eu @@ -425,7 +472,7 @@ File balance: exchanges= 0 moved= 0 time= .0 31 eu 32 eu 33 a1g 34 eg 35 eg 36 a2u 37 a1g 38 a2u 39 eu 40 eu 41 a1g 42 eg 43 eg 44 a2u 45 a1g - + Final eigenvalues ----------------- @@ -460,342 +507,341 @@ File balance: exchanges= 0 moved= 0 time= .0 28 -3.1685 29 -1.0569 30 -1.0193 - 31 -.4692 - 32 -.4692 - 33 -.4431 - 34 -.4414 - 35 -.4414 - 36 -.1256 - 37 .0314 - 38 .0431 - 39 .1174 - 40 .1174 - 41 .1340 - 42 .1388 - 43 .1388 - 44 .1607 - 45 .1707 - + 31 -0.4692 + 32 -0.4692 + 33 -0.4431 + 34 -0.4414 + 35 -0.4414 + 36 -0.1256 + 37 0.0314 + 38 0.0431 + 39 0.1174 + 40 0.1174 + 41 0.1340 + 42 0.1388 + 43 0.1388 + 44 0.1607 + 45 0.1707 + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 26 Occ=2.000000D+00 E=-3.168533D+00 Symmetry=b1u - MO Center= 3.4D-18, 4.4D-17, -2.2D-16, r^2= 2.4D+00 + MO Center= 4.0D-14, 3.0D-13, 2.2D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 .348226 1 Br d -2 162 -.348226 2 Br d -2 - 157 -.258576 2 Br d -2 63 .258576 1 Br d -2 - 73 .187006 1 Br d -2 167 -.187006 2 Br d -2 - + 68 0.348226 1 Br d -2 162 -0.348226 2 Br d -2 + 63 0.258576 1 Br d -2 157 -0.258576 2 Br d -2 + 73 0.187006 1 Br d -2 167 -0.187006 2 Br d -2 + Vector 27 Occ=2.000000D+00 E=-3.168530D+00 Symmetry=b1g - MO Center= 7.0D-16, 2.3D-15, 0.0D+00, r^2= 2.4D+00 + MO Center= 3.0D-13, -2.8D-13, -2.2D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 .348223 1 Br d 2 166 .348223 2 Br d 2 - 161 .258578 2 Br d 2 67 .258578 1 Br d 2 - 171 .187016 2 Br d 2 77 .187016 1 Br d 2 - + 166 0.348223 2 Br d 2 72 0.348223 1 Br d 2 + 161 0.258578 2 Br d 2 67 0.258578 1 Br d 2 + 171 0.187016 2 Br d 2 77 0.187016 1 Br d 2 + Vector 28 Occ=2.000000D+00 E=-3.168530D+00 Symmetry=b2g - MO Center= 5.6D-16, 2.6D-16, 1.1D-16, r^2= 2.4D+00 + MO Center= -4.6D-14, 5.6D-14, 0.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 .348223 1 Br d -2 162 .348223 2 Br d -2 - 157 .258578 2 Br d -2 63 .258578 1 Br d -2 - 167 .187016 2 Br d -2 73 .187016 1 Br d -2 - + 68 0.348223 1 Br d -2 162 0.348223 2 Br d -2 + 157 0.258578 2 Br d -2 63 0.258578 1 Br d -2 + 73 0.187016 1 Br d -2 167 0.187016 2 Br d -2 + Vector 29 Occ=2.000000D+00 E=-1.056908D+00 Symmetry=a1g - MO Center= 1.4D-18, -1.8D-16, -1.1D-14, r^2= 3.0D+00 + MO Center= 5.0D-15, -3.0D-15, 1.4D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 .507424 1 Br s 107 .507424 2 Br s - 106 -.341175 2 Br s 12 -.341175 1 Br s - 108 .336572 2 Br s 14 .336572 1 Br s - 11 -.182697 1 Br s 105 -.182697 2 Br s - + 13 0.507424 1 Br s 107 0.507424 2 Br s + 12 -0.341175 1 Br s 106 -0.341175 2 Br s + 108 0.336572 2 Br s 14 0.336572 1 Br s + 105 -0.182697 2 Br s 11 -0.182697 1 Br s + Vector 30 Occ=2.000000D+00 E=-1.019277D+00 Symmetry=a2u - MO Center= 2.0D-16, 7.3D-16, -1.3D-14, r^2= 3.4D+00 + MO Center= 1.2D-14, 9.2D-15, 1.5D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 .532682 2 Br s 13 -.532682 1 Br s - 12 .352385 1 Br s 106 -.352385 2 Br s - 14 -.337722 1 Br s 108 .337722 2 Br s - 105 -.188190 2 Br s 11 .188190 1 Br s - + 13 0.532682 1 Br s 107 -0.532682 2 Br s + 12 -0.352385 1 Br s 106 0.352385 2 Br s + 108 -0.337722 2 Br s 14 0.337722 1 Br s + 11 -0.188190 1 Br s 105 0.188190 2 Br s + Vector 31 Occ=2.000000D+00 E=-4.691881D-01 Symmetry=eu - MO Center= 5.3D-15, -8.6D-16, 4.2D-12, r^2= 3.6D+00 + MO Center= 1.8D-14, -2.7D-15, -1.2D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 .403625 1 Br px 138 .403625 2 Br px - 47 .346864 1 Br px 141 .346864 2 Br px - 38 -.151968 1 Br px 132 -.151968 2 Br px - + 44 0.395804 1 Br px 138 0.395804 2 Br px + 47 0.340142 1 Br px 141 0.340142 2 Br px + Vector 32 Occ=2.000000D+00 E=-4.691881D-01 Symmetry=eu - MO Center= 2.7D-16, -2.5D-16, 1.7D-14, r^2= 3.6D+00 + MO Center= 6.7D-13, -2.6D-12, -2.5D-11, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 139 .403625 2 Br py 45 .403625 1 Br py - 48 .346864 1 Br py 142 .346864 2 Br py - 39 -.151968 1 Br py 133 -.151968 2 Br py - + 139 0.395804 2 Br py 45 0.395804 1 Br py + 142 0.340142 2 Br py 48 0.340142 1 Br py + Vector 33 Occ=2.000000D+00 E=-4.430521D-01 Symmetry=a1g - MO Center= 8.5D-15, -1.1D-15, 2.1D-13, r^2= 3.4D+00 + MO Center= -9.1D-15, 1.2D-14, -1.3D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 140 .364155 2 Br pz 46 -.364155 1 Br pz - 143 .350652 2 Br pz 49 -.350652 1 Br pz - + 140 0.364155 2 Br pz 46 -0.364155 1 Br pz + 143 0.350652 2 Br pz 49 -0.350652 1 Br pz + Vector 34 Occ=2.000000D+00 E=-4.414310D-01 Symmetry=eg - MO Center= 3.3D-16, -7.8D-16, 4.4D-13, r^2= 3.8D+00 + MO Center= 2.2D-14, 1.6D-14, 3.0D-13, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 139 .361666 2 Br py 45 -.361666 1 Br py - 142 .313206 2 Br py 48 -.313206 1 Br py - 44 .232917 1 Br px 138 -.232917 2 Br px - 47 .201709 1 Br px 141 -.201709 2 Br px - + 44 0.424417 1 Br px 138 -0.424417 2 Br px + 47 0.367549 1 Br px 141 -0.367549 2 Br px + 38 -0.159279 1 Br px 132 0.159279 2 Br px + Vector 35 Occ=2.000000D+00 E=-4.414310D-01 Symmetry=eg - MO Center= -1.7D-14, -1.2D-14, -4.6D-12, r^2= 3.8D+00 + MO Center= -2.1D-15, 4.6D-15, 2.5D-11, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 138 .361666 2 Br px 44 -.361666 1 Br px - 141 .313206 2 Br px 47 -.313206 1 Br px - 139 .232917 2 Br py 45 -.232917 1 Br py - 142 .201709 2 Br py 48 -.201709 1 Br py - + 45 0.424417 1 Br py 139 -0.424417 2 Br py + 48 0.367549 1 Br py 142 -0.367549 2 Br py + 39 -0.159279 1 Br py 133 0.159279 2 Br py + Vector 36 Occ=0.000000D+00 E=-1.255973D-01 Symmetry=a2u - MO Center= 1.6D-15, 8.9D-15, -1.5D-13, r^2= 4.6D+00 + MO Center= 6.8D-14, 3.9D-13, 2.6D-12, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 143 .429826 2 Br pz 49 .429826 1 Br pz - 46 .405790 1 Br pz 140 .405790 2 Br pz - 52 .164236 1 Br pz 146 .164236 2 Br pz - 40 -.156286 1 Br pz 134 -.156286 2 Br pz - + 49 0.429826 1 Br pz 143 0.429826 2 Br pz + 140 0.405790 2 Br pz 46 0.405790 1 Br pz + 146 0.164236 2 Br pz 52 0.164236 1 Br pz + 134 -0.156286 2 Br pz 40 -0.156286 1 Br pz + Vector 37 Occ=0.000000D+00 E= 3.135822D-02 Symmetry=a1g - MO Center= 1.6D-14, 3.7D-15, 9.0D-16, r^2= 2.2D+01 + MO Center= -3.8D-13, 1.8D-14, -2.2D-12, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.207210 1 Br s 110 1.207210 2 Br s - 109 -.868195 2 Br s 15 -.868195 1 Br s - + 110 1.207210 2 Br s 16 1.207210 1 Br s + 109 -0.868195 2 Br s 15 -0.868195 1 Br s + Vector 38 Occ=0.000000D+00 E= 4.312505D-02 Symmetry=a2u - MO Center= 1.2D-14, 9.0D-15, -1.2D-14, r^2= 2.9D+01 + MO Center= 8.4D-15, 7.3D-15, 2.2D-12, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 110 2.753997 2 Br s 16 -2.753997 1 Br s - 109 -1.065965 2 Br s 15 1.065965 1 Br s - 146 .264030 2 Br pz 52 .264030 1 Br pz - + 16 2.753997 1 Br s 110 -2.753997 2 Br s + 15 -1.065965 1 Br s 109 1.065965 2 Br s + 146 -0.264030 2 Br pz 52 -0.264030 1 Br pz + Vector 39 Occ=0.000000D+00 E= 1.174151D-01 Symmetry=eu - MO Center= 9.6D-17, 9.3D-18, 1.1D-15, r^2= 1.3D+01 + MO Center= -7.5D-14, 1.0D-12, -2.3D-15, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 144 .722367 2 Br px 50 .722367 1 Br px - 47 -.392281 1 Br px 141 -.392281 2 Br px - + 145 0.722853 2 Br py 51 0.722853 1 Br py + 142 -0.392545 2 Br py 48 -0.392545 1 Br py + Vector 40 Occ=0.000000D+00 E= 1.174151D-01 Symmetry=eu - MO Center= -1.1D-14, 2.0D-13, 4.1D-12, r^2= 1.3D+01 + MO Center= -1.0D-12, -7.8D-14, -1.1D-12, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 .722367 1 Br py 145 .722367 2 Br py - 48 -.392281 1 Br py 142 -.392281 2 Br py - + 144 0.722853 2 Br px 50 0.722853 1 Br px + 141 -0.392545 2 Br px 47 -0.392545 1 Br px + Vector 41 Occ=0.000000D+00 E= 1.339705D-01 Symmetry=a1g - MO Center= 1.2D-14, -1.3D-13, -5.8D-15, r^2= 1.6D+01 + MO Center= 4.8D-13, 4.7D-14, -8.3D-13, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 1.168854 2 Br s 15 1.168854 1 Br s - 52 .972523 1 Br pz 146 -.972523 2 Br pz - 110 -.709949 2 Br s 16 -.709949 1 Br s - 49 -.383334 1 Br pz 143 .383334 2 Br pz - 14 -.163614 1 Br s 108 -.163614 2 Br s - + 15 1.168854 1 Br s 109 1.168854 2 Br s + 146 -0.972523 2 Br pz 52 0.972523 1 Br pz + 110 -0.709949 2 Br s 16 -0.709949 1 Br s + 49 -0.383334 1 Br pz 143 0.383334 2 Br pz + 108 -0.163614 2 Br s 14 -0.163614 1 Br s + Vector 42 Occ=0.000000D+00 E= 1.387597D-01 Symmetry=eg - MO Center= -8.0D-17, -1.8D-16, -4.7D-14, r^2= 1.6D+01 + MO Center= 5.4D-14, -5.9D-15, 6.8D-13, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 144 -1.250607 2 Br px 50 1.250607 1 Br px - 141 .386251 2 Br px 47 -.386251 1 Br px - + 50 1.250752 1 Br px 144 -1.250752 2 Br px + 47 -0.386296 1 Br px 141 0.386296 2 Br px + Vector 43 Occ=0.000000D+00 E= 1.387597D-01 Symmetry=eg - MO Center= -3.0D-17, -4.6D-16, -4.1D-12, r^2= 1.6D+01 + MO Center= 5.1D-16, -1.6D-13, 4.1D-13, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 145 1.250607 2 Br py 51 -1.250607 1 Br py - 142 -.386251 2 Br py 48 .386251 1 Br py - + 51 1.250752 1 Br py 145 -1.250752 2 Br py + 48 -0.386296 1 Br py 142 0.386296 2 Br py + Vector 44 Occ=0.000000D+00 E= 1.607108D-01 Symmetry=a2u - MO Center= 1.0D-15, 1.0D-15, -3.1D-15, r^2= 2.2D+01 + MO Center= 5.1D-15, 4.4D-15, 0.0D+00, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 3.448811 2 Br pz 52 3.448811 1 Br pz - 110 2.830314 2 Br s 16 -2.830314 1 Br s - 15 -2.133205 1 Br s 109 2.133205 2 Br s - 143 -.296153 2 Br pz 49 -.296153 1 Br pz - 179 .216014 2 Br d 0 85 -.216014 1 Br d 0 - + 16 -2.830314 1 Br s 110 2.830314 2 Br s + 109 2.133205 2 Br s 15 -2.133205 1 Br s + 143 -0.296153 2 Br pz 49 -0.296153 1 Br pz + 179 0.216014 2 Br d 0 85 -0.216014 1 Br d 0 + Vector 45 Occ=0.000000D+00 E= 1.706940D-01 Symmetry=a1g - MO Center= 3.1D-15, -6.2D-14, -1.4D-14, r^2= 1.4D+01 + MO Center= 3.9D-13, 1.4D-12, 9.9D-14, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.130452 1 Br s 109 2.130452 2 Br s - 110 -1.291549 2 Br s 16 -1.291549 1 Br s - 108 -.921208 2 Br s 14 -.921208 1 Br s - 49 .179344 1 Br pz 143 -.179344 2 Br pz - 52 -.163908 1 Br pz 146 .163908 2 Br pz - + 109 2.130452 2 Br s 15 2.130452 1 Br s + 16 -1.291549 1 Br s 110 -1.291549 2 Br s + 14 -0.921208 1 Br s 108 -0.921208 2 Br s + 49 0.179344 1 Br pz 143 -0.179344 2 Br pz + 146 0.163908 2 Br pz 52 -0.163908 1 Br pz + Vector 46 Occ=0.000000D+00 E= 1.952060D-01 Symmetry=a2u - MO Center= 6.4D-15, 5.6D-15, -1.9D-14, r^2= 1.5D+01 + MO Center= 2.0D-14, 1.7D-14, 2.2D-14, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.310843 1 Br s 109 -4.310843 2 Br s - 16 -1.624782 1 Br s 110 1.624782 2 Br s + 110 1.624782 2 Br s 16 -1.624782 1 Br s 146 -1.239101 2 Br pz 52 -1.239101 1 Br pz - 14 -.968485 1 Br s 108 .968485 2 Br s - 49 -.254262 1 Br pz 143 -.254262 2 Br pz - + 14 -0.968485 1 Br s 108 0.968485 2 Br s + 49 -0.254262 1 Br pz 143 -0.254262 2 Br pz + Vector 47 Occ=0.000000D+00 E= 2.759980D-01 Symmetry=eu - MO Center= -7.0D-14, -1.9D-17, -4.3D-13, r^2= 5.4D+00 + MO Center= 1.0D-12, 1.9D-13, -2.3D-13, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 180 .560315 2 Br d 1 86 -.560315 1 Br d 1 - + 180 0.560617 2 Br d 1 86 -0.560617 1 Br d 1 + Vector 48 Occ=0.000000D+00 E= 2.759980D-01 Symmetry=eu - MO Center= -1.1D-14, 4.0D-14, -1.0D-14, r^2= 5.4D+00 + MO Center= 3.5D-13, -1.1D-12, 1.7D-12, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 .560315 1 Br d -1 178 -.560315 2 Br d -1 - - Vector 49 Occ=0.000000D+00 E= 2.936111D-01 Symmetry=b1g - MO Center= 5.2D-15, -1.2D-14, 6.7D-16, r^2= 5.7D+00 + 84 0.560617 1 Br d -1 178 -0.560617 2 Br d -1 + + Vector 49 Occ=0.000000D+00 E= 2.936111D-01 Symmetry=b2g + MO Center= 5.3D-15, 3.1D-14, 4.4D-16, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 .663018 1 Br d 2 181 .663018 2 Br d 2 - - Vector 50 Occ=0.000000D+00 E= 2.936111D-01 Symmetry=b2g - MO Center= 2.7D-15, -1.1D-14, 4.4D-16, r^2= 5.7D+00 + 83 0.663018 1 Br d -2 177 0.663018 2 Br d -2 + + Vector 50 Occ=0.000000D+00 E= 2.936111D-01 Symmetry=b1g + MO Center= -1.1D-13, -2.0D-13, 0.0D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 .663018 1 Br d -2 177 .663018 2 Br d -2 - - Vector 51 Occ=0.000000D+00 E= 3.514309D-01 Symmetry=b2u - MO Center= -2.4D-15, 1.8D-15, -4.4D-16, r^2= 6.2D+00 + 87 0.663018 1 Br d 2 181 0.663018 2 Br d 2 + + Vector 51 Occ=0.000000D+00 E= 3.514309D-01 Symmetry=b1u + MO Center= -1.4D-16, -6.7D-15, -4.4D-16, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 181 .736030 2 Br d 2 87 -.736030 1 Br d 2 - - Vector 52 Occ=0.000000D+00 E= 3.514309D-01 Symmetry=b1u - MO Center= -6.3D-16, -1.1D-15, -3.3D-16, r^2= 6.2D+00 + 177 0.736030 2 Br d -2 83 -0.736030 1 Br d -2 + + Vector 52 Occ=0.000000D+00 E= 3.514309D-01 Symmetry=b2u + MO Center= -3.9D-15, 4.2D-15, 2.2D-16, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 177 .736030 2 Br d -2 83 -.736030 1 Br d -2 - + 87 -0.736030 1 Br d 2 181 0.736030 2 Br d 2 + Vector 53 Occ=0.000000D+00 E= 3.752237D-01 Symmetry=a1g - MO Center= 6.9D-14, 2.3D-14, -3.4D-11, r^2= 7.1D+00 + MO Center= -1.3D-12, 8.8D-13, -4.9D-12, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 179 .675900 2 Br d 0 85 .675900 1 Br d 0 - 146 .514950 2 Br pz 52 -.514950 1 Br pz - 49 .446942 1 Br pz 143 -.446942 2 Br pz - 15 -.189443 1 Br s 109 -.189443 2 Br s - 108 -.177640 2 Br s 14 -.177640 1 Br s - + 85 0.675900 1 Br d 0 179 0.675900 2 Br d 0 + 52 -0.514950 1 Br pz 146 0.514950 2 Br pz + 143 -0.446942 2 Br pz 49 0.446942 1 Br pz + 109 -0.189443 2 Br s 15 -0.189443 1 Br s + 14 -0.177640 1 Br s 108 -0.177640 2 Br s + Vector 54 Occ=0.000000D+00 E= 4.402138D-01 Symmetry=eg - MO Center= -1.2D-13, 6.0D-15, -2.6D-13, r^2= 7.7D+00 + MO Center= -3.2D-14, -9.7D-14, -2.6D-12, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 .985304 1 Br d 1 180 .985304 2 Br d 1 - 144 -.503311 2 Br px 50 .503311 1 Br px - + 178 0.971115 2 Br d -1 84 0.971115 1 Br d -1 + 145 0.496063 2 Br py 51 -0.496063 1 Br py + 180 -0.177848 2 Br d 1 86 -0.177848 1 Br d 1 + Vector 55 Occ=0.000000D+00 E= 4.402138D-01 Symmetry=eg - MO Center= 1.7D-15, 3.5D-14, -8.6D-13, r^2= 7.7D+00 + MO Center= -8.0D-15, -3.0D-14, 4.2D-13, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 178 .985304 2 Br d -1 84 .985304 1 Br d -1 - 145 .503311 2 Br py 51 -.503311 1 Br py - + 86 0.971115 1 Br d 1 180 0.971115 2 Br d 1 + 144 -0.496063 2 Br px 50 0.496063 1 Br px + 178 0.177848 2 Br d -1 84 0.177848 1 Br d -1 + Vector 56 Occ=0.000000D+00 E= 4.648617D-01 Symmetry=a2u - MO Center= 1.2D-14, 1.6D-14, 3.4D-11, r^2= 1.0D+01 + MO Center= -1.1D-13, -2.1D-13, -2.1D-12, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 3.710296 2 Br s 15 -3.710296 1 Br s - 52 2.470531 1 Br pz 146 2.470531 2 Br pz - 85 -1.386653 1 Br d 0 179 1.386653 2 Br d 0 - 16 -.529627 1 Br s 110 .529627 2 Br s - 143 .490118 2 Br pz 49 .490118 1 Br pz - + 15 -3.710296 1 Br s 109 3.710296 2 Br s + 146 2.470531 2 Br pz 52 2.470531 1 Br pz + 179 1.386653 2 Br d 0 85 -1.386653 1 Br d 0 + 110 0.529627 2 Br s 16 -0.529627 1 Br s + 49 0.490118 1 Br pz 143 0.490118 2 Br pz + Vector 57 Occ=0.000000D+00 E= 7.685530D-01 Symmetry=eu - MO Center= -2.3D-14, -2.5D-17, 6.2D-13, r^2= 6.1D+00 + MO Center= -4.7D-14, -3.2D-13, 1.7D-13, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 1.160939 1 Br px 141 1.160939 2 Br px - 44 -1.033533 1 Br px 138 -1.033533 2 Br px - 50 -.373048 1 Br px 144 -.373048 2 Br px - + 48 1.150037 1 Br py 142 1.150037 2 Br py + 45 -1.023828 1 Br py 139 -1.023828 2 Br py + 51 -0.369545 1 Br py 145 -0.369545 2 Br py + 141 0.158770 2 Br px 47 0.158770 1 Br px + center of mass -------------- - x = .00000000 y = .00000000 z = .00000000 + x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ - 1268.200461091386 .000000000000 .000000000000 - .000000000000 1268.200461091386 .000000000000 - .000000000000 .000000000000 .000000000000 - + 1268.200461091386 0.000000000000 0.000000000000 + 0.000000000000 1268.200461091386 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Br 35 35.00 .00 .00 .01 .05 .20 .56 .80 .34 .94 1.04 .89 1.13 1.18 .84 .01 .00 .00 .02 .21 1.16 2.61 1.84 1.49 3.31 1.40 - 2.48 2.38 .06 .04 .65 3.01 4.54 1.74 .05 .01 .00 - 2 Br 35 35.00 .00 .00 .01 .05 .20 .56 .80 .34 .94 1.04 .89 1.13 1.18 .84 .01 .00 .00 .02 .21 1.16 2.61 1.84 1.49 3.31 1.40 - 2.48 2.38 .06 .04 .65 3.01 4.54 1.74 .05 .01 .00 - + 1 Br 35 35.00 0.00 0.00 0.01 0.05 0.20 0.56 0.80 0.34 0.94 1.04 0.89 1.13 1.18 0.84 0.01 0.00 0.00 0.02 0.21 1.16 2.61 1.84 1.49 3.31 1.40 + 2.48 2.38 0.06 0.04 0.65 3.01 4.54 1.74 0.05 0.01 0.00 + 2 Br 35 35.00 0.00 0.00 0.01 0.05 0.20 0.56 0.80 0.34 0.94 1.04 0.89 1.13 1.18 0.84 0.01 0.00 0.00 0.02 0.21 1.16 2.61 1.84 1.49 3.31 1.40 + 2.48 2.38 0.06 0.04 0.65 3.01 4.54 1.74 0.05 0.01 0.00 + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 .000000 .000000 70.000000 - - 1 1 0 0 .000000 .000000 .000000 - 1 0 1 0 .000000 .000000 .000000 - 1 0 0 1 .000000 .000000 .000000 - - 2 2 0 0 -28.147421 .000000 .000000 - 2 1 1 0 .000000 .000000 .000000 - 2 1 0 1 .000000 .000000 .000000 - 2 0 2 0 -28.147421 .000000 .000000 - 2 0 1 1 .000000 .000000 .000000 - 2 0 0 2 -22.422198 .000000 562.442629 - + 0 0 0 0 0.000000 0.000000 70.000000 - Parallel integral file used 204 records with 0 large values + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -28.147421 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -28.147421 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -22.422198 0.000000 562.442629 + + + Parallel integral file used 196 records with 0 large values + + + Task times cpu: 12.2s wall: 13.2s - Task times cpu: 69.7s wall: 76.1s - - NWChem Input Module ------------------- - - + + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 188 atoms = 2 closed shells = 35 open shells = 0 - charge = .00 + charge = 0.00 wavefunction = RHF - input vectors = ./br2.movecs - output vectors = ./br2.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs use symmetry = T symmetry adapt = T @@ -809,7 +855,7 @@ File balance: exchanges= 0 moved= 0 time= .0 Symmetry analysis of basis -------------------------- - + a1g 36 a1u 0 a2g 0 @@ -820,23 +866,20 @@ File balance: exchanges= 0 moved= 0 time= .0 b2u 8 eg 42 eu 42 - + The SCF is already converged - Total SCF energy = -5208.355395883143 + Total SCF energy = -5208.355395881870 NWChem Gradients Module ----------------------- - - + + wavefunction = RHF Using symmetry - - Read molecular orbitals from ./br2.movecs - Douglas-Kroll gradients ----------------------- @@ -847,8 +890,8 @@ File balance: exchanges= 0 moved= 0 time= .0 NWChem Numerical Gradients Module --------------------------------- - - + + No. of totally-symmetric internal modes = 1 Finite difference step 1.00000D-02 @@ -858,4573 +901,61 @@ File balance: exchanges= 0 moved= 0 time= .0 step 1 +1 -102.91416511 step 1 -1 -102.91416463 step 1 -2 -102.91416439 - gradient -.000024 (3pt was -.000024) + gradient -0.000024 (3pt was -0.000024) DOUGLAS-KROLL CORRECTION TO ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 br .000000 .000000 2.834589 .000000 .000000 -.000017 - 2 br .000000 .000000 -2.834589 .000000 .000000 .000017 - - - iat testbf ibflo ibfhi sf value 1 1 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 2 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 3 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 4 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 5 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 6 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 1 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 1 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 2 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 3 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 4 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 5 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 6 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 7 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 8 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 9 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 10 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 11 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 12 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 13 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 1 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 2 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 3 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 4 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 5 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 6 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 7 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 8 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 9 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 10 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 1 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 2 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 3 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 4 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 5 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 6 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 7 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 8 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 9 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 10 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 11 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 12 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 13 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 14 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 15 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 1 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 2 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 3 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 4 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 5 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 6 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 7 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 8 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 9 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 10 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 11 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 12 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 13 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 14 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 1 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 1 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 2 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 3 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 4 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 5 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 6 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 1 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 2 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 3 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 4 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 5 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 6 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 7 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 8 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 9 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 10 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 11 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 12 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 13 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 14 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 15 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 16 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 7 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 8 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 9 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 10 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 11 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 12 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 13 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 14 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 15 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 16 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 17 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 18 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 19 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 20 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 21 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 22 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 23 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 11 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 12 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 13 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 14 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 15 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 16 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 17 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 18 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 19 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 20 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 21 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 14 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 15 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 16 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 17 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 18 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 19 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 20 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 21 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 22 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 23 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 24 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 25 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 1 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 2 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 3 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 15 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 16 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 17 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 18 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 19 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 20 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 21 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 22 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 23 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 24 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 25 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 16 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 17 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 18 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 19 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 20 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 21 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 22 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 23 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 24 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 25 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 26 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 1 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 2 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 3 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 4 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 5 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 6 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 1 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 2 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 3 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 4 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 5 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 6 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 7 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 8 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 9 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 10 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 11 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 12 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 17 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 18 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 19 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 20 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 21 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 22 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 23 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 24 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 25 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 26 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 24 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 25 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 26 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 27 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 28 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 29 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 30 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 31 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 32 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 33 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 1 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 2 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 3 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 4 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 5 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 6 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 7 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 1 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 2 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 3 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 4 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 5 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 6 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 7 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 8 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 9 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 10 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 11 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 12 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 22 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 23 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 24 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 25 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 26 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 27 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 28 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 29 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 26 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 27 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 28 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 29 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 30 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 31 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 32 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 33 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 34 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 1 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 1 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 26 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 27 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 28 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 29 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 30 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 31 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 32 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 33 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 34 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 27 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 28 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 29 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 30 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 4 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 5 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 6 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 7 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 8 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 9 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 10 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 11 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 12 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 13 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 14 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 7 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 8 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 9 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 10 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 11 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 12 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 13 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 14 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 15 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 16 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 17 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 18 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 19 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 20 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 21 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 22 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 27 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 28 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 29 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 30 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 31 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 32 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 33 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 34 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 35 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 34 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 35 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 36 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 37 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 38 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 39 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 40 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 41 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 7 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 8 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 9 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 10 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 11 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 12 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 13 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 14 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 15 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 16 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 13 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 14 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 15 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 16 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 17 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 18 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 19 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 20 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 21 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 22 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 23 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 24 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 30 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 31 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 32 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 33 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 34 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 35 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 36 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 37 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 38 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 35 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 36 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 37 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 38 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 39 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 40 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 41 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 42 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 43 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 8 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 9 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 10 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 11 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 12 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 13 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 14 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 15 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 16 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 17 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 13 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 14 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 15 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 16 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 17 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 18 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 19 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 20 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 21 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 22 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 23 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 24 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 35 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 36 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 37 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 38 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 39 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 40 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 41 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 42 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 43 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 44 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 31 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 32 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 33 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 34 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 35 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 36 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 37 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 38 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 15 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 16 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 17 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 18 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 19 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 20 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 21 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 22 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 23 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 24 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 25 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 26 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 27 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 28 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 29 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 30 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 31 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 36 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 37 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 38 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 39 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 40 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 41 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 42 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 43 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 44 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 45 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 42 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 43 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 44 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 45 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 46 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 47 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 48 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 49 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 50 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 17 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 18 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 19 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 20 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 21 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 22 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 23 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 24 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 25 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 25 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 26 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 27 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 28 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 29 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 30 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 31 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 32 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 33 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 39 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 40 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 41 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 42 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 43 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 44 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 45 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 46 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 47 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 44 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 45 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 46 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 47 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 48 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 49 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 50 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 51 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 52 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 18 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 19 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 20 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 21 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 22 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 23 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 24 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 25 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 26 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 25 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 26 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 27 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 28 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 29 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 30 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 31 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 32 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 33 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 45 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 46 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 47 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 48 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 49 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 50 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 51 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 52 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 53 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 39 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 40 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 41 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 42 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 43 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 44 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 45 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 46 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 47 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 23 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 24 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 25 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 26 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 27 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 28 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 29 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 30 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 31 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 32 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 33 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 34 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 35 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 36 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 37 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 38 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 39 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 40 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 46 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 47 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 48 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 49 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 50 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 51 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 52 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 53 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 54 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 51 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 52 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 53 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 54 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 55 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 56 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 57 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 58 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 59 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 26 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 27 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 28 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 29 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 30 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 31 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 32 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 33 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 34 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 34 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 35 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 36 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 37 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 38 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 39 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 40 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 41 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 42 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 48 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 49 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 50 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 51 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 52 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 53 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 54 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 55 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 56 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 53 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 54 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 55 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 56 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 57 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 58 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 59 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 60 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 61 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 27 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 28 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 29 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 30 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 31 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 32 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 33 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 34 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 35 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 34 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 35 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 36 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 37 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 38 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 39 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 40 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 41 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 42 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 54 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 55 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 56 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 57 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 58 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 59 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 60 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 61 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 62 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 63 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 48 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 49 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 50 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 51 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 52 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 53 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 54 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 55 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 56 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 32 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 33 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 34 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 35 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 36 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 37 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 38 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 39 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 41 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 42 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 43 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 44 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 45 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 46 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 47 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 48 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 49 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 50 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 51 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 55 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 56 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 57 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 58 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 59 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 60 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 61 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 62 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 63 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 60 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 61 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 62 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 63 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 64 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 65 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 66 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 67 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 68 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 35 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 36 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 37 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 38 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 39 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 40 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 41 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 42 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 43 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 44 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 45 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 46 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 47 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 48 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 49 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 50 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 51 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 52 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 53 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 57 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 58 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 59 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 60 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 61 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 62 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 63 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 64 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 65 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 62 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 63 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 64 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 65 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 66 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 67 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 68 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 69 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 70 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 36 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 37 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 38 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 39 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 40 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 41 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 42 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 43 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 44 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 43 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 44 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 45 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 46 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 47 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 48 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 49 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 50 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 51 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 52 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 53 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 64 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 65 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 66 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 67 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 68 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 69 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 70 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 71 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 72 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 57 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 58 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 59 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 60 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 61 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 62 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 63 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 64 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 65 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 40 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 41 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 42 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 43 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 44 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 45 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 46 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 47 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 48 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 52 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 53 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 54 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 55 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 56 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 57 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 58 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 59 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 60 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 64 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 65 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 66 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 67 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 68 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 69 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 70 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 71 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 72 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 69 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 70 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 71 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 72 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 73 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 74 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 75 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 76 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 77 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 43 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 44 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 45 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 46 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 47 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 48 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 49 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 50 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 51 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 54 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 55 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 56 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 57 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 58 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 59 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 60 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 61 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 62 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 66 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 67 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 68 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 69 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 70 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 71 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 72 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 73 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 74 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 71 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 72 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 73 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 74 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 75 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 76 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 77 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 78 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 79 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 45 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 46 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 47 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 48 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 49 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 50 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 51 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 52 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 53 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 54 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 55 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 56 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 57 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 58 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 59 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 60 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 61 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 62 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 73 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 74 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 75 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 76 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 77 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 78 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 79 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 80 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 81 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 66 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 67 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 68 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 69 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 70 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 71 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 72 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 73 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 74 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 49 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 50 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 51 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 52 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 53 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 54 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 55 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 56 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 61 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 62 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 63 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 64 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 65 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 66 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 67 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 68 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 69 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 73 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 74 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 75 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 76 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 77 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 78 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 79 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 80 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 81 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 78 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 79 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 80 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 81 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 82 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 83 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 84 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 85 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 86 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 52 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 53 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 54 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 55 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 56 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 57 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 58 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 59 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 60 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 63 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 64 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 65 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 66 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 67 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 68 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 69 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 70 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 71 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 75 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 76 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 77 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 78 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 79 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 80 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 81 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 82 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 83 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 80 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 81 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 82 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 83 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 84 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 85 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 86 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 87 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 54 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 55 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 56 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 57 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 58 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 59 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 60 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 61 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 62 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 63 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 64 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 65 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 66 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 67 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 68 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 69 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 70 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 71 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 82 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 83 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 84 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 85 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 86 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 87 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 88 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 89 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 90 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 75 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 76 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 77 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 78 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 79 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 80 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 81 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 82 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 83 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 57 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 58 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 59 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 60 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 61 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 62 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 63 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 64 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 70 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 71 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 72 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 73 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 74 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 75 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 76 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 77 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 78 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 82 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 83 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 84 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 85 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 86 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 87 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 88 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 89 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 90 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 91 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 87 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 88 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 89 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 90 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 91 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 92 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 93 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 94 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 95 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 61 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 62 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 63 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 64 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 65 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 66 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 67 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 68 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 69 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 70 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 72 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 73 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 74 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 75 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 76 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 77 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 78 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 79 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 80 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 84 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 85 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 86 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 87 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 88 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 89 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 90 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 91 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 92 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 88 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 89 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 90 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 91 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 92 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 93 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 94 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 95 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 95 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 63 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 64 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 65 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 66 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 67 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 68 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 69 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 70 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 71 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 72 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 73 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 72 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 73 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 74 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 75 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 76 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 77 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 78 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 79 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 80 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 91 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 92 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 93 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 94 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 95 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 95 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 96 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 96 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 97 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 97 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 84 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 85 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 86 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 87 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 88 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 89 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 90 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 91 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 92 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 65 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 66 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 67 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 68 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 69 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 70 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 71 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 72 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 73 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 74 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 75 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 79 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 80 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 81 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 82 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 83 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 84 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 85 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 86 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 87 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 92 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 93 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 94 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 95 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 95 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 96 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 96 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 97 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 97 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 95 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 96 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 96 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 97 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 97 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 98 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 98 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 99 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 99 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 71 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 72 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 73 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 74 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 75 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 76 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 77 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 78 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 79 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 81 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 82 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 83 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 84 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 85 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 86 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 87 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 88 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 89 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 93 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 94 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 95 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 95 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 96 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 96 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 97 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 97 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 98 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 96 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 96 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 97 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 97 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 98 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 98 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 99 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 99 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 100 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 74 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 75 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 76 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 77 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 78 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 79 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 80 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 81 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 82 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 81 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 82 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 83 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 84 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 85 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 86 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 87 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 88 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 89 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 98 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 98 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 99 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 99 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 100 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 100 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 101 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 101 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 102 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 93 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 94 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 95 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 95 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 96 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 96 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 97 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 97 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 98 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 76 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 77 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 78 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 79 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 80 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 81 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 82 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 83 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 88 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 89 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 90 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 91 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 92 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 93 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 94 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 95 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 95 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 98 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 98 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 99 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 99 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 100 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 100 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 101 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 101 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 102 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 100 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 100 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 101 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 101 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 102 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 102 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 103 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 103 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 104 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 104 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 80 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 81 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 82 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 83 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 84 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 85 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 86 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 87 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 88 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 90 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 91 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 92 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 93 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 94 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 95 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 95 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 96 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 96 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 98 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 99 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 99 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 100 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 100 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 101 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 101 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 102 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 102 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 103 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 100 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 101 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 101 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 102 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 102 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 103 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 103 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 104 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 104 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 105 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 83 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 84 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 85 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 86 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 87 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 88 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 89 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 90 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 91 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 90 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 91 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 92 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 93 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 94 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 95 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 95 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 96 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 96 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 102 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 103 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 103 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 104 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 104 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 105 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 105 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 106 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 106 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 107 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 98 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 99 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 99 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 100 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 100 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 101 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 101 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 102 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 102 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 84 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 85 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 86 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 87 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 88 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 89 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 90 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 91 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 92 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 96 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 96 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 97 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 97 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 98 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 98 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 99 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 99 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 100 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 102 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 103 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 103 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 104 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 104 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 105 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 105 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 106 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 106 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 107 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 105 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 105 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 106 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 106 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 107 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 107 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 108 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 108 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 109 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 89 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 90 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 91 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 92 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 93 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 94 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 95 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 95 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 96 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 97 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 97 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 98 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 98 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 99 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 99 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 100 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 100 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 101 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 103 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 104 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 104 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 105 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 105 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 106 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 106 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 107 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 107 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 105 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 106 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 106 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 107 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 107 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 108 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 108 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 109 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 109 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 92 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 93 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 94 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 95 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 95 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 96 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 96 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 97 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 97 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 97 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 97 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 98 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 98 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 99 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 99 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 100 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 100 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 101 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 107 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 108 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 108 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 109 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 109 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 110 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 110 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 111 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 111 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 103 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 103 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 104 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 104 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 105 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 105 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 106 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 106 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 107 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 93 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 94 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 95 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 95 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 96 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 96 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 97 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 97 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 100 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 101 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 101 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 102 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 102 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 103 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 103 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 104 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 104 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 107 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 108 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 108 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 109 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 109 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 110 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 110 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 111 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 111 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 109 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 110 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 110 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 111 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 111 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 112 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 112 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 113 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 113 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 96 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 97 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 97 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 98 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 98 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 99 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 99 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 100 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 100 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 101 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 102 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 102 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 103 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 103 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 104 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 104 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 105 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 105 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 108 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 108 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 109 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 109 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 110 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 110 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 111 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 111 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 112 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 112 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 110 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 110 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 111 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 111 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 112 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 112 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 113 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 113 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 114 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 98 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 98 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 99 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 99 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 100 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 100 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 101 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 101 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 102 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 101 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 102 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 102 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 103 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 103 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 104 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 104 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 105 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 105 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 112 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 112 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 113 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 113 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 114 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 114 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 115 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 115 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 116 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 116 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 107 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 108 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 108 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 109 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 109 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 110 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 110 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 111 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 111 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 98 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 98 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 99 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 99 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 100 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 100 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 101 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 101 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 102 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 105 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 105 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 106 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 106 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 107 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 107 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 108 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 108 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 109 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 112 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 112 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 113 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 113 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 114 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 114 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 115 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 115 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 116 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 116 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 114 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 114 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 115 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 115 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 116 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 116 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 117 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 117 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 118 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 101 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 101 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 102 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 102 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 103 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 103 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 104 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 104 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 105 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 106 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 106 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 107 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 107 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 108 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 108 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 109 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 109 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 110 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 113 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 113 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 114 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 114 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 115 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 115 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 116 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 116 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 117 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 114 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 115 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 115 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 116 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 116 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 117 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 117 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 118 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 118 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 102 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 103 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 103 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 104 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 104 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 105 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 105 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 106 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 106 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 106 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 106 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 107 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 107 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 108 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 108 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 109 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 109 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 110 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 117 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 117 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 118 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 118 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 119 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 119 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 120 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 120 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 121 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 112 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 112 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 113 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 113 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 114 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 114 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 115 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 115 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 116 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 102 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 103 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 103 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 104 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 104 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 105 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 105 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 106 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 109 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 110 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 110 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 111 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 111 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 112 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 112 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 113 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 113 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 117 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 117 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 118 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 118 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 119 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 119 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 120 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 120 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 121 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 118 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 119 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 119 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 120 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 120 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 121 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 121 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 122 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 122 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 105 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 106 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 106 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 107 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 107 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 108 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 108 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 109 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 109 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 110 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 111 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 111 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 112 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 112 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 113 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 113 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 114 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 114 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 117 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 118 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 118 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 119 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 119 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 120 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 120 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 121 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 121 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 122 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 119 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 119 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 120 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 120 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 121 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 121 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 122 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 122 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 123 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 107 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 107 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 108 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 108 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 109 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 109 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 110 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 110 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 111 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 110 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 111 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 111 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 112 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 112 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 113 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 113 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 114 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 114 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 121 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 122 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 122 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 123 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 123 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 124 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 124 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 125 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 125 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 126 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 116 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 117 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 117 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 118 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 118 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 119 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 119 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 120 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 120 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 106 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 107 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 107 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 108 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 108 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 109 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 109 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 110 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 110 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 114 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 114 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 115 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 115 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 116 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 116 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 117 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 117 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 118 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 121 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 122 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 122 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 123 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 123 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 124 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 124 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 125 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 125 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 126 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 123 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 123 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 124 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 124 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 125 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 125 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 126 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 126 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 127 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 110 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 110 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 111 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 111 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 112 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 112 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 113 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 113 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 114 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 115 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 115 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 116 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 116 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 117 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 117 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 118 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 118 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 119 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 119 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 122 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 123 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 123 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 124 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 124 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 125 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 125 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 126 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 126 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 123 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 124 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 124 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 125 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 125 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 126 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 126 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 127 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 127 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 111 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 112 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 112 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 113 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 113 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 114 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 114 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 115 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 115 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 115 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 115 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 116 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 116 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 117 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 117 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 118 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 118 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 119 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 119 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 126 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 127 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 127 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 128 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 128 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 129 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 129 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 130 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 130 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 121 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 121 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 122 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 122 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 123 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 123 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 124 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 124 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 125 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 111 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 111 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 112 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 112 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 113 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 113 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 114 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 114 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 115 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 118 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 119 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 119 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 120 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 120 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 121 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 121 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 122 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 122 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 126 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 127 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 127 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 128 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 128 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 129 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 129 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 130 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 130 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 127 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 128 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 128 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 129 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 129 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 130 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 130 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 131 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 131 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 114 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 115 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 115 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 116 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 116 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 117 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 117 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 118 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 118 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 120 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 120 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 121 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 121 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 122 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 122 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 123 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 123 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 124 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 127 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 127 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 128 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 128 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 129 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 129 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 130 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 130 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 131 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 128 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 128 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 129 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 129 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 130 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 130 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 131 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 131 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 132 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 116 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 116 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 117 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 117 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 118 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 118 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 119 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 119 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 120 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 120 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 120 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 121 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 121 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 122 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 122 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 123 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 123 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 124 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 131 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 131 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 132 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 132 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 133 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 133 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 134 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 134 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 135 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 135 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 125 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 126 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 126 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 127 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 127 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 128 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 128 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 129 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 129 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 115 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 116 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 116 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 117 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 117 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 118 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 118 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 119 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 123 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 123 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 124 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 124 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 125 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 125 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 126 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 126 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 127 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 131 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 131 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 132 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 132 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 133 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 133 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 134 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 134 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 135 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 135 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 132 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 132 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 133 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 133 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 134 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 134 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 135 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 135 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 136 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 119 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 119 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 120 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 120 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 121 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 121 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 122 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 122 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 123 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 124 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 125 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 125 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 126 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 126 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 127 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 127 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 128 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 128 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 131 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 132 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 132 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 133 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 133 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 134 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 134 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 135 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 135 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 136 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 132 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 133 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 133 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 134 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 134 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 135 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 135 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 136 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 136 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 120 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 121 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 121 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 122 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 122 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 123 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 123 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 124 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 124 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 124 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 125 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 125 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 126 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 126 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 127 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 127 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 128 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 128 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 136 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 136 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 137 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 137 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 138 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 138 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 139 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 139 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 140 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 140 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 130 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 130 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 131 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 131 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 132 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 132 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 133 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 133 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 134 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 119 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 120 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 120 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 121 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 121 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 122 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 122 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 123 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 123 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 127 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 128 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 128 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 129 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 129 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 130 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 130 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 131 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 131 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 136 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 136 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 137 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 137 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 138 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 138 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 139 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 139 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 140 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 140 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 136 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 137 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 137 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 138 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 138 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 139 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 139 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 140 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 140 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 123 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 124 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 124 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 125 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 125 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 126 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 126 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 127 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 127 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 129 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 129 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 130 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 130 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 131 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 131 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 132 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 132 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 133 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 136 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 137 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 137 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 138 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 138 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 139 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 139 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 140 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 140 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 137 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 137 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 138 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 138 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 139 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 139 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 140 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 140 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 141 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 141 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 125 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 125 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 126 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 126 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 127 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 127 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 128 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 128 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 129 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 129 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 129 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 130 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 130 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 131 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 131 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 132 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 132 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 133 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 141 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 141 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 142 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 142 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 143 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 143 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 144 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 144 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 145 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 134 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 135 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 135 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 136 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 136 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 137 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 137 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 138 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 138 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 139 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 124 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 124 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 125 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 125 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 126 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 126 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 127 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 127 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 132 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 132 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 133 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 133 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 134 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 134 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 135 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 135 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 136 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 141 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 141 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 142 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 142 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 143 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 143 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 144 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 144 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 145 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 141 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 141 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 142 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 142 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 143 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 128 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 128 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 129 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 129 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 130 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 130 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 131 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 131 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 132 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 133 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 134 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 134 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 135 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 135 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 136 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 136 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 137 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 137 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 141 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 141 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 142 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 142 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 143 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 143 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 144 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 144 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 145 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 145 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 142 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 142 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 143 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 143 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 144 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 144 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 145 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 145 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 146 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 129 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 130 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 130 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 131 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 131 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 132 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 132 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 133 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 133 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 133 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 134 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 134 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 135 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 135 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 136 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 136 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 137 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 137 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 145 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 146 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 146 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 147 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 147 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 148 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 148 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 149 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 149 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 150 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 139 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 140 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 140 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 141 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 141 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 142 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 142 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 143 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 143 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 128 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 128 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 129 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 129 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 130 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 130 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 131 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 131 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 132 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 136 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 137 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 137 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 138 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 138 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 139 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 139 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 140 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 140 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 145 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 146 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 146 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 147 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 147 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 148 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 148 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 149 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 149 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 150 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 143 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 144 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 144 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 145 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 145 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 146 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 146 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 147 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 147 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 132 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 133 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 133 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 134 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 134 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 135 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 135 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 136 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 136 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 138 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 138 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 139 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 139 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 140 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 140 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 141 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 141 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 142 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 146 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 146 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 147 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 147 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 148 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 148 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 149 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 149 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 150 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 146 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 147 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 147 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 148 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 148 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 149 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 149 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 150 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 150 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 134 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 134 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 135 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 135 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 136 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 136 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 137 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 137 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 138 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 138 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 138 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 139 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 139 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 140 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 140 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 141 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 141 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 142 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 150 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 151 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 151 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 152 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 152 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 153 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 153 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 154 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 154 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 144 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 144 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 145 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 145 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 146 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 146 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 147 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 147 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 148 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 132 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 133 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 133 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 134 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 134 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 135 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 135 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 136 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 136 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 137 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 137 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 138 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 141 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 141 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 142 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 142 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 143 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 143 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 144 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 144 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 145 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 150 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 151 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 151 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 152 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 152 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 153 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 153 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 154 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 154 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 148 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 148 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 149 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 149 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 150 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 150 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 151 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 151 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 152 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 137 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 137 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 138 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 138 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 139 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 139 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 140 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 140 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 141 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 141 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 142 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 142 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 143 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 142 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 143 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 143 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 144 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 144 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 145 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 145 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 146 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 146 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 150 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 151 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 151 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 152 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 152 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 153 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 153 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 154 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 154 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 151 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 151 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 152 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 152 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 153 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 153 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 154 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 154 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 155 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 155 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 156 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 138 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 139 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 139 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 140 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 140 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 141 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 141 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 142 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 142 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 143 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 143 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 144 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 144 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 145 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 142 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 143 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 143 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 144 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 144 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 145 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 145 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 146 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 146 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 155 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 155 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 156 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 156 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 157 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 157 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 158 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 158 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 159 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 148 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 149 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 149 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 150 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 150 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 151 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 151 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 152 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 152 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 153 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 153 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 138 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 139 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 139 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 140 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 140 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 141 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 141 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 142 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 142 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 143 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 145 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 146 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 146 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 147 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 147 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 148 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 148 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 149 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 149 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 155 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 155 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 156 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 156 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 157 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 157 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 158 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 158 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 159 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 159 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 160 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 160 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 161 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 161 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 162 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 162 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 163 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 163 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 164 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 164 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 152 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 153 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 153 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 154 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 154 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 155 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 155 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 156 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 156 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 157 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 157 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 143 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 144 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 144 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 145 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 145 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 146 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 146 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 147 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 147 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 147 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 147 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 148 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 148 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 149 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 149 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 150 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 150 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 151 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 155 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 155 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 156 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 156 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 157 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 157 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 158 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 158 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 159 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 159 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 160 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 160 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 161 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 161 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 162 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 162 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 163 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 163 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 164 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 164 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 156 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 157 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 157 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 158 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 158 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 159 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 159 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 160 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 160 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 145 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 146 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 146 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 147 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 147 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 148 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 148 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 149 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 149 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 147 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 147 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 148 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 148 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 149 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 149 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 150 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 150 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 151 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 159 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 160 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 160 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 161 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 161 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 162 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 162 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 163 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 163 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 164 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 164 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 165 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 165 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 166 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 166 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 167 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 167 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 168 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 168 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 169 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 154 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 154 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 155 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 155 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 156 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 156 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 157 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 157 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 158 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 158 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 159 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 159 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 160 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 160 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 161 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 161 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 162 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 162 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 163 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 163 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 143 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 144 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 144 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 145 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 145 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 146 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 146 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 147 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 147 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 150 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 150 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 151 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 151 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 152 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 152 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 153 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 153 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 154 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 165 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 165 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 166 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 166 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 167 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 167 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 168 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 168 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 169 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 169 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 170 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 170 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 171 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 171 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 172 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 172 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 173 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 173 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 174 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 174 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 158 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 158 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 159 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 159 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 160 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 160 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 161 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 161 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 162 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 162 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 163 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 163 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 164 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 164 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 165 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 165 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 166 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 166 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 167 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 167 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 148 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 148 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 149 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 149 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 150 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 150 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 151 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 151 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 152 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 152 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 151 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 152 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 152 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 153 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 153 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 154 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 154 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 155 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 155 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 165 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 165 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 166 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 166 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 167 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 167 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 168 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 168 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 169 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 169 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 170 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 170 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 171 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 171 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 172 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 172 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 173 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 173 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 174 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 174 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 161 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 161 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 162 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 162 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 163 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 163 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 164 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 164 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 165 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 165 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 166 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 166 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 167 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 167 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 168 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 168 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 169 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 169 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 170 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 170 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 150 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 150 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 151 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 151 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 152 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 152 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 153 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 153 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 154 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 154 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 151 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 152 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 152 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 153 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 153 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 154 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 154 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 155 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 155 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 169 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 170 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 170 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 171 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 171 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 172 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 172 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 173 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 173 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 174 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 174 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 175 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 175 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 176 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 176 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 177 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 177 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 178 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 178 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 179 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 164 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 164 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 165 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 165 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 166 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 166 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 167 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 167 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 168 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 168 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 169 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 169 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 170 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 170 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 171 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 171 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 172 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 172 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 173 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 173 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 148 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 148 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 149 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 149 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 150 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 150 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 151 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 151 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 152 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 154 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 155 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 155 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 156 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 156 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 157 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 157 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 158 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 158 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 175 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 175 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 176 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 176 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 177 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 177 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 178 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 178 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 179 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 179 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 180 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 180 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 181 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 181 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 182 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 182 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 183 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 183 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 184 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 184 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 168 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 168 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 169 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 169 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 170 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 170 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 171 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 171 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 172 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 172 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 173 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 173 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 174 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 174 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 175 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 175 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 176 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 176 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 177 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 177 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 153 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 153 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 154 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 154 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 155 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 155 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 156 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 156 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 157 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 156 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 156 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 157 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 157 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 158 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 158 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 159 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 159 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 160 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 160 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 161 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 161 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 162 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 162 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 163 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 163 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 164 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 164 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 165 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 165 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 175 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 175 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 176 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 176 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 177 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 177 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 178 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 178 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 179 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 179 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 180 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 180 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 181 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 181 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 182 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 182 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 183 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 183 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 184 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 184 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 171 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 171 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 172 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 172 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 173 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 173 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 174 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 174 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 175 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 175 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 176 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 176 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 177 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 177 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 178 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 178 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 179 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 179 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 180 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 180 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 155 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 155 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 156 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 156 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 157 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 157 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 158 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 158 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 159 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 156 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 156 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 157 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 157 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 158 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 158 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 159 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 159 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 160 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 160 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 161 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 161 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 162 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 162 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 163 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 163 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 164 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 164 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 165 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 165 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 179 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 180 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 180 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 181 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 181 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 182 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 182 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 183 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 183 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 184 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 184 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 185 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 185 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 186 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 186 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 187 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 187 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 188 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 188 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 174 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 174 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 175 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 175 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 176 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 176 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 177 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 177 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 178 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 178 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 179 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 179 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 180 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 180 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 181 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 181 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 182 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 182 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 183 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 183 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 152 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 153 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 153 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 154 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 154 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 155 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 155 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 156 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 156 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 157 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 157 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 158 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 158 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 159 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 159 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 160 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 160 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 161 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 161 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 162 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 159 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 159 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 160 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 160 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 161 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 161 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 162 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 162 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 163 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 163 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 164 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 164 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 165 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 165 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 166 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 166 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 167 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 167 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 168 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 168 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 185 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 185 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 186 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 186 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 187 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 187 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 188 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 188 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 178 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 178 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 179 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 179 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 180 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 180 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 181 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 181 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 182 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 182 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 183 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 183 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 184 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 184 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 185 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 185 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 186 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 186 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 187 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 187 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 157 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 158 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 158 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 159 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 159 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 160 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 160 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 161 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 161 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 162 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 162 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 163 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 163 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 164 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 164 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 165 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 165 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 166 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 166 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 167 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 166 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 166 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 167 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 167 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 168 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 168 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 169 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 169 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 170 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 170 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 171 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 171 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 172 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 172 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 173 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 173 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 174 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 174 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 175 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 175 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 185 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 185 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 186 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 186 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 187 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 187 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 188 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 188 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 181 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 181 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 182 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 182 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 183 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 183 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 184 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 184 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 185 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 185 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 186 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 186 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 187 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 187 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 188 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 188 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 159 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 160 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 160 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 161 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 161 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 162 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 162 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 163 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 163 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 164 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 164 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 165 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 165 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 166 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 166 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 167 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 167 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 168 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 168 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 169 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 166 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 166 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 167 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 167 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 168 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 168 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 169 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 169 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 170 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 170 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 171 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 171 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 172 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 172 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 173 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 173 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 174 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 174 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 175 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 175 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 2 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 3 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 4 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 5 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 6 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 7 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 8 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 9 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 10 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 11 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 12 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 13 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 14 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 15 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 16 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 17 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 18 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 19 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 20 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 21 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 22 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 184 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 184 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 185 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 185 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 186 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 186 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 187 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 187 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 188 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 188 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 162 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 163 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 163 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 164 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 164 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 165 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 165 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 166 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 166 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 167 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 167 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 168 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 168 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 169 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 169 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 170 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 170 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 171 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 171 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 172 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 169 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 169 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 170 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 170 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 171 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 171 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 172 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 172 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 173 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 173 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 174 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 174 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 175 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 175 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 176 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 176 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 177 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 177 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 178 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 178 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 23 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 24 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 25 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 26 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 27 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 28 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 29 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 30 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 31 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 32 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 33 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 34 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 35 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 36 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 37 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 38 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 39 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 40 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 41 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 42 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 43 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 188 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 188 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 167 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 168 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 168 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 169 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 169 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 170 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 170 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 171 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 171 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 172 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 172 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 173 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 173 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 174 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 174 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 175 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 175 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 176 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 176 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 177 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 176 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 176 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 177 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 177 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 178 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 178 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 179 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 179 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 180 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 180 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 181 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 181 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 182 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 182 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 183 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 183 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 184 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 184 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 185 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 185 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 44 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 45 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 46 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 47 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 48 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 49 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 50 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 51 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 52 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 53 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 54 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 55 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 56 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 57 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 58 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 59 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 60 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 61 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 62 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 63 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 64 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 65 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 2 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 169 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 170 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 170 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 171 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 171 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 172 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 172 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 173 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 173 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 174 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 174 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 175 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 175 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 176 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 176 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 177 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 177 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 178 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 178 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 179 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 176 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 176 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 177 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 177 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 178 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 178 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 179 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 179 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 180 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 180 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 181 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 181 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 182 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 182 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 183 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 183 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 184 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 184 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 185 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 185 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 66 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 67 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 68 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 69 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 70 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 71 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 72 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 73 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 74 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 75 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 76 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 77 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 78 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 79 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 80 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 81 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 82 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 83 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 84 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 85 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 86 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 3 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 172 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 173 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 173 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 174 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 174 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 175 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 175 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 176 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 176 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 177 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 177 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 178 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 178 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 179 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 179 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 180 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 180 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 181 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 181 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 182 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 179 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 179 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 180 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 180 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 181 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 181 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 182 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 182 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 183 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 183 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 184 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 184 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 185 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 185 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 186 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 186 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 187 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 187 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 188 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 188 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 87 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 88 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 89 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 90 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 91 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 92 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 93 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 94 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 95 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 95 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 4 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 177 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 178 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 178 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 179 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 179 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 180 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 180 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 181 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 181 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 182 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 182 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 183 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 183 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 184 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 184 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 185 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 185 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 186 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 186 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 187 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 186 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 186 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 187 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 187 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 188 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 188 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 96 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 96 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 97 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 97 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 5 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 179 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 180 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 180 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 181 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 181 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 182 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 182 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 183 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 183 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 184 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 184 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 185 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 185 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 186 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 186 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 187 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 187 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 188 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 188 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 186 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 186 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 187 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 187 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 188 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 188 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 98 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 98 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 99 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 99 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 100 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 100 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 6 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 182 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 183 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 183 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 184 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 184 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 185 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 185 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 186 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 186 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 187 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 187 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 188 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 188 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 2 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 3 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 4 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 5 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 6 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 7 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 8 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 9 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 10 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 11 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 12 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 13 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 14 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 15 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 16 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 17 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 18 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 19 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 20 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 21 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 22 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 101 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 101 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 102 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 102 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 103 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 103 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 7 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 187 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 188 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 188 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 23 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 24 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 25 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 26 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 27 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 28 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 29 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 30 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 31 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 32 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 33 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 34 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 35 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 36 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 37 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 38 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 39 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 40 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 41 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 42 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 43 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 104 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 104 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 105 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 105 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 106 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 106 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 8 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 2 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 44 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 45 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 46 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 47 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 48 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 49 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 50 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 51 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 52 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 53 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 54 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 55 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 56 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 57 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 58 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 59 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 60 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 61 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 62 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 63 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 64 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 65 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 107 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 107 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 108 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 108 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 109 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 109 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 9 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 3 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 66 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 67 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 68 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 69 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 70 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 71 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 72 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 73 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 74 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 75 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 76 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 77 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 78 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 79 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 80 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 81 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 82 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 83 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 84 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 85 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 86 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 110 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 110 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 111 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 111 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 112 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 112 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 10 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 11 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 12 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 13 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 14 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 15 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 16 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 17 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 18 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 19 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 20 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 21 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 22 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 23 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 24 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 25 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 26 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 27 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 28 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 29 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 30 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 4 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 87 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 88 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 89 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 90 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 91 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 92 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 93 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 94 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 95 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 95 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 96 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 96 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 97 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 97 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 98 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 98 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 99 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 99 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 100 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 100 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 101 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 113 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 113 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 114 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 114 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 115 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 115 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 31 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 32 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 33 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 34 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 35 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 36 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 37 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 38 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 39 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 40 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 41 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 42 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 43 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 44 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 45 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 46 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 47 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 48 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 49 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 50 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 51 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 5 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 101 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 102 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 102 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 103 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 103 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 104 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 104 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 105 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 105 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 106 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 106 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 107 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 107 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 108 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 108 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 109 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 109 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 110 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 110 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 111 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 116 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 116 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 117 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 117 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 118 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 118 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 52 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 53 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 54 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 55 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 56 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 57 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 58 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 59 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 60 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 61 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 62 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 63 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 64 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 65 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 66 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 67 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 68 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 69 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 70 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 71 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 72 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 73 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 6 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 111 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 112 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 112 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 113 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 113 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 114 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 114 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 115 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 115 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 116 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 116 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 117 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 117 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 118 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 118 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 119 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 119 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 120 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 120 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 121 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 119 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 119 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 120 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 120 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 121 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 121 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 74 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 75 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 76 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 77 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 78 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 79 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 80 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 81 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 82 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 83 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 84 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 85 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 86 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 87 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 88 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 89 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 90 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 91 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 92 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 93 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 94 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 7 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 121 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 122 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 122 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 123 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 123 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 124 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 124 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 125 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 125 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 126 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 126 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 127 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 122 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 122 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 123 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 123 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 124 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 124 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 95 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 95 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 96 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 96 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 97 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 97 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 98 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 98 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 99 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 99 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 100 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 100 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 101 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 101 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 102 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 102 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 103 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 103 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 104 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 104 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 8 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 127 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 128 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 128 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 129 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 129 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 130 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 125 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 125 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 126 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 126 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 127 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 127 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 105 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 105 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 106 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 106 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 107 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 107 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 108 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 108 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 109 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 109 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 110 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 110 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 111 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 111 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 112 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 112 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 113 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 113 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 114 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 114 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 115 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 9 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 130 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 131 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 131 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 132 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 132 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 133 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 133 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 128 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 128 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 129 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 129 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 130 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 130 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 115 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 116 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 116 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 117 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 117 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 118 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 118 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 119 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 119 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 120 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 120 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 121 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 121 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 122 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 122 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 123 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 123 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 124 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 124 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 125 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 10 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 134 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 134 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 135 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 135 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 136 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 136 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 137 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 131 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 131 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 132 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 132 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 133 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 133 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 125 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 126 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 126 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 127 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 127 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 128 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 128 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 129 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 129 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 130 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 130 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 131 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 131 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 132 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 132 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 133 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 133 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 134 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 134 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 135 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 11 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 137 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 138 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 138 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 139 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 139 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 140 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 134 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 134 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 135 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 135 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 136 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 136 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 135 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 136 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 136 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 137 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 137 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 138 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 138 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 139 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 139 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 140 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 140 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 141 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 141 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 142 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 142 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 143 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 143 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 144 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 144 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 145 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 12 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 140 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 141 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 141 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 142 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 142 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 143 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 143 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 137 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 137 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 138 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 138 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 139 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 139 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 145 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 146 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 146 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 147 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 147 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 148 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 148 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 149 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 149 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 150 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 150 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 151 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 151 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 152 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 152 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 153 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 153 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 154 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 154 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 155 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 155 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 13 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 14 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 15 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 16 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 17 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 18 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 19 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 20 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 21 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 22 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 23 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 24 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 25 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 26 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 27 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 28 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 29 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 30 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 31 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 32 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 33 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 144 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 144 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 145 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 145 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 146 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 146 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 140 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 140 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 141 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 141 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 142 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 142 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 156 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 156 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 157 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 157 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 158 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 158 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 159 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 159 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 160 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 160 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 161 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 161 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 162 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 162 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 163 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 163 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 164 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 164 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 165 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 165 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 34 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 35 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 36 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 37 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 38 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 39 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 40 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 41 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 42 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 43 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 44 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 45 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 46 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 47 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 48 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 49 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 50 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 51 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 52 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 53 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 54 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 147 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 147 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 148 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 148 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 149 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 149 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 150 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 143 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 143 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 144 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 144 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 145 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 145 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 166 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 166 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 167 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 167 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 168 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 168 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 169 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 169 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 170 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 170 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 171 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 171 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 172 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 172 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 173 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 173 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 174 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 174 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 175 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 175 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 55 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 56 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 57 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 58 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 59 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 60 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 61 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 62 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 63 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 64 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 65 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 66 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 67 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 68 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 69 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 70 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 71 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 72 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 73 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 74 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 75 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 76 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 150 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 151 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 151 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 152 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 152 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 153 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 146 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 146 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 147 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 147 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 148 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 148 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 176 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 176 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 177 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 177 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 178 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 178 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 179 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 179 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 180 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 180 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 181 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 181 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 182 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 182 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 183 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 183 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 184 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 184 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 185 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 185 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 186 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 77 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 78 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 79 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 80 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 81 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 82 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 83 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 84 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 85 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 86 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 87 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 88 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 89 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 90 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 91 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 92 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 93 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 94 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 95 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 95 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 96 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 153 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 154 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 154 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 155 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 155 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 156 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 156 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 149 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 149 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 150 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 150 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 151 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 151 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 186 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 187 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 187 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 188 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 188 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 96 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 97 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 97 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 98 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 98 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 99 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 99 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 100 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 100 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 101 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 101 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 102 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 102 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 103 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 103 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 104 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 104 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 105 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 105 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 106 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 157 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 157 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 158 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 158 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 159 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 159 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 152 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 152 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 153 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 153 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 154 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 154 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 106 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 107 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 107 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 108 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 108 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 109 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 109 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 110 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 110 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 111 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 111 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 112 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 112 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 113 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 113 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 114 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 114 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 115 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 115 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 116 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 160 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 160 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 161 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 161 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 162 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 162 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 163 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 155 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 155 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 156 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 156 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 157 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 157 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 116 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 117 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 117 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 118 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 118 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 119 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 119 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 120 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 120 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 121 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 121 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 122 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 122 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 123 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 123 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 124 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 124 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 125 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 125 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 126 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 126 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 163 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 164 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 164 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 165 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 165 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 166 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 166 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 158 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 158 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 159 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 159 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 160 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 160 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 127 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 127 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 128 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 128 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 129 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 129 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 130 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 130 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 131 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 131 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 132 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 132 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 133 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 133 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 134 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 134 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 135 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 135 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 136 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 136 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 167 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 167 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 168 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 168 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 169 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 169 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 161 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 161 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 162 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 162 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 163 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 163 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 137 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 137 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 138 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 138 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 139 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 139 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 140 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 140 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 141 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 141 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 142 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 142 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 143 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 143 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 144 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 144 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 145 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 145 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 146 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 146 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 170 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 170 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 171 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 171 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 172 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 172 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 173 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 164 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 164 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 165 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 165 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 166 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 166 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 147 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 147 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 148 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 148 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 149 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 149 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 150 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 150 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 151 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 151 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 152 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 152 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 153 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 153 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 154 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 154 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 155 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 155 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 156 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 156 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 157 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 173 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 174 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 174 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 175 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 175 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 176 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 167 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 167 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 168 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 168 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 169 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 169 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 157 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 158 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 158 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 159 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 159 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 160 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 160 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 161 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 161 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 162 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 162 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 163 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 163 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 164 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 164 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 165 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 165 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 166 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 166 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 167 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 176 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 177 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 177 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 178 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 178 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 179 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 179 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 170 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 170 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 171 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 171 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 172 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 172 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 167 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 168 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 168 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 169 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 169 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 170 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 170 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 171 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 171 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 172 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 172 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 173 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 173 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 174 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 174 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 175 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 175 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 176 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 176 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 177 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 180 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 180 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 181 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 181 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 182 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 182 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 173 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 173 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 174 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 174 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 175 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 175 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 177 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 178 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 178 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 179 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 179 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 180 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 180 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 181 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 181 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 182 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 182 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 183 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 183 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 184 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 184 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 185 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 185 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 186 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 186 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 187 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 183 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 183 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 184 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 184 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 185 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 185 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 186 1 94 1 36 - iat testbf ibflo ibfhi sf value 1 176 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 176 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 177 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 177 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 178 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 178 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 187 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 188 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 188 95 188 37 72 - iat testbf ibflo ibfhi sf value 2 186 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 187 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 187 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 188 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 188 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 179 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 179 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 180 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 180 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 181 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 181 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 182 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 182 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 183 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 183 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 184 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 184 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 185 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 185 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 186 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 186 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 187 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 187 95 188 37 72 - iat testbf ibflo ibfhi sf value 1 188 1 94 1 36 - iat testbf ibflo ibfhi sf value 2 188 95 188 37 72 + 1 br 0.000000 0.000000 2.834589 0.000000 0.000000 -0.000017 + 2 br 0.000000 0.000000 -2.834589 0.000000 0.000000 0.000017 + + RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 br .000000 .000000 2.834589 .000000 .000000 .063438 - 2 br .000000 .000000 -2.834589 .000000 .000000 -.063438 - + 1 br 0.000000 0.000000 2.834589 0.000000 0.000000 0.063438 + 2 br 0.000000 0.000000 -2.834589 0.000000 0.000000 -0.063438 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 15.27 | 17.31 | + | CPU | 1.94 | 6.08 | ---------------------------------------- - | WALL | 24.62 | 13.61 | + | WALL | 1.97 | 6.09 | ---------------------------------------- - Task times cpu: 34.4s wall: 40.9s - - + Task times cpu: 8.1s wall: 8.2s + + NWChem Input Module ------------------- - - + + NWChem Numerical Gradients Module --------------------------------- - - + + No. of totally-symmetric internal modes = 1 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 188 atoms = 2 closed shells = 35 open shells = 0 - charge = .00 + charge = 0.00 wavefunction = RHF - input vectors = ./br2.movecs - output vectors = ./br2.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs use symmetry = T symmetry adapt = T @@ -5438,7 +969,7 @@ File balance: exchanges= 0 moved= 0 time= .0 Symmetry analysis of basis -------------------------- - + a1g 36 a1u 0 a2g 0 @@ -5449,35 +980,35 @@ File balance: exchanges= 0 moved= 0 time= .0 b2u 8 eg 42 eu 42 - + The SCF is already converged - Total SCF energy = -5208.355395883143 + Total SCF energy = -5208.355395881870 Reference energy -5208.35539588 Saving state for scf with suffix numg - ./br2.movecs - + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs + Finite difference step 1.00000D-02 Use five point formula T NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 188 atoms = 2 closed shells = 35 open shells = 0 - charge = .00 + charge = 0.00 wavefunction = RHF - input vectors = ./br2.movecs - output vectors = ./br2.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs use symmetry = T symmetry adapt = T @@ -5491,7 +1022,7 @@ File balance: exchanges= 0 moved= 0 time= .0 Symmetry analysis of basis -------------------------- - + a1g 36 a1u 0 a2g 0 @@ -5502,29 +1033,26 @@ File balance: exchanges= 0 moved= 0 time= .0 b2u 8 eg 42 eu 42 - - - Forming initial guess at 132.4s - Read molecular orbitals from ./br2.movecs + Forming initial guess at 22.0s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a2u 2 a1g 3 a2u 4 a1g 5 a2u 6 a1g 7 eg 8 eg 9 eu 10 eu 11 a1g 12 a2u 13 a1g 14 a2u 15 eu @@ -5534,9 +1062,9 @@ File balance: exchanges= 0 moved= 0 time= .0 31 eu 32 eu 33 a1g 34 eg 35 eg 36 a2u 37 a1g 38 a2u 39 eu 40 eu 41 a1g 42 eg 43 eg 44 a2u 45 a1g - - Starting SCF solution at 135.1s + + Starting SCF solution at 22.1s @@ -5544,53 +1072,53 @@ File balance: exchanges= 0 moved= 0 time= .0 Quadratically convergent ROHF Convergence threshold : 1.000E-08 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- - Integral file = ./br2.aoints.00 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 26 Max. records in file = 42054 + Max. records in memory = 100 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 1.248D+06 #integrals = 8.480D+06 #direct = .0% #cached =100.0% + #quartets = 1.248D+06 #integrals = 8.480D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 8 moved= 7 time= .0 +File balance: exchanges= 4 moved= 2 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -5208.3536026510 8.51D-03 3.60D-03 119.5 - 2 -5208.3536070870 2.66D-05 8.69D-06 127.2 - 3 -5208.3536070871 7.21D-07 4.90D-07 135.9 - 4 -5208.3536070871 2.30D-10 8.42D-11 141.5 + 1 -5208.3536026488 8.51D-03 3.60D-03 23.6 + 2 -5208.3536070847 2.66D-05 8.69D-06 24.7 + 3 -5208.3536070848 7.24D-07 4.89D-07 26.0 + 4 -5208.3536070848 2.32D-10 8.42D-11 26.8 Final RHF results ------------------ - Total SCF energy = -5208.353607087088 - One-electron energy = -7673.098458226968 - Two-electron energy = 2249.736844233331 + Total SCF energy = -5208.353607084750 + One-electron energy = -7673.098458225366 + Two-electron energy = 2249.736844234067 Nuclear repulsion energy = 215.008006906549 - Time for solution = 30.3s + Time for solution = 5.8s + - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a2u 2 a1g 3 a2u 4 a1g 5 a2u 6 a1g 7 eg 8 eg 9 eu 10 eu 11 a1g 12 a2u 13 a1g 14 a2u 15 eu @@ -5600,7 +1128,7 @@ File balance: exchanges= 8 moved= 7 time= .0 31 eu 32 eu 33 eg 34 eg 35 a1g 36 a2u 37 a1g 38 a2u 39 eu 40 eu 41 a1g 42 eg 43 eg 44 a2u 45 a1g - + Final eigenvalues ----------------- @@ -5635,338 +1163,335 @@ File balance: exchanges= 8 moved= 7 time= .0 28 -3.1687 29 -1.0563 30 -1.0197 - 31 -.4689 - 32 -.4689 - 33 -.4418 - 34 -.4418 - 35 -.4415 - 36 -.1273 - 37 .0313 - 38 .0431 - 39 .1173 - 40 .1173 - 41 .1341 - 42 .1387 - 43 .1387 - 44 .1607 - 45 .1707 - + 31 -0.4689 + 32 -0.4689 + 33 -0.4418 + 34 -0.4418 + 35 -0.4415 + 36 -0.1273 + 37 0.0313 + 38 0.0431 + 39 0.1173 + 40 0.1173 + 41 0.1341 + 42 0.1387 + 43 0.1387 + 44 0.1607 + 45 0.1707 + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 26 Occ=2.000000D+00 E=-3.168660D+00 Symmetry=b1u - MO Center= 4.6D-15, 6.4D-15, -2.2D-16, r^2= 2.4D+00 + MO Center= 3.8D-14, 3.0D-13, 3.3D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 .348226 1 Br d -2 162 -.348226 2 Br d -2 - 157 -.258577 2 Br d -2 63 .258577 1 Br d -2 - 73 .187005 1 Br d -2 167 -.187005 2 Br d -2 - + 68 0.348226 1 Br d -2 162 -0.348226 2 Br d -2 + 63 0.258577 1 Br d -2 157 -0.258577 2 Br d -2 + 73 0.187005 1 Br d -2 167 -0.187005 2 Br d -2 + Vector 27 Occ=2.000000D+00 E=-3.168657D+00 Symmetry=b1g - MO Center= 7.0D-16, 2.3D-15, 1.1D-16, r^2= 2.4D+00 + MO Center= 2.9D-13, -4.0D-13, -6.7D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 .348223 1 Br d 2 166 .348223 2 Br d 2 - 161 .258578 2 Br d 2 67 .258578 1 Br d 2 - 171 .187015 2 Br d 2 77 .187015 1 Br d 2 - + 166 0.348223 2 Br d 2 72 0.348223 1 Br d 2 + 161 0.258578 2 Br d 2 67 0.258578 1 Br d 2 + 171 0.187015 2 Br d 2 77 0.187015 1 Br d 2 + Vector 28 Occ=2.000000D+00 E=-3.168657D+00 Symmetry=b2g - MO Center= 5.8D-16, 2.6D-16, 1.1D-16, r^2= 2.4D+00 + MO Center= -6.4D-14, 5.6D-14, 0.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 .348223 1 Br d -2 162 .348223 2 Br d -2 - 157 .258578 2 Br d -2 63 .258578 1 Br d -2 - 167 .187015 2 Br d -2 73 .187015 1 Br d -2 - + 68 0.348223 1 Br d -2 162 0.348223 2 Br d -2 + 157 0.258578 2 Br d -2 63 0.258578 1 Br d -2 + 73 0.187015 1 Br d -2 167 0.187015 2 Br d -2 + Vector 29 Occ=2.000000D+00 E=-1.056337D+00 Symmetry=a1g - MO Center= 4.6D-18, -1.7D-16, -1.0D-14, r^2= 3.0D+00 + MO Center= 5.2D-15, -3.5D-15, 1.2D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 .507851 1 Br s 107 .507851 2 Br s - 106 -.341357 2 Br s 12 -.341357 1 Br s - 108 .336599 2 Br s 14 .336599 1 Br s - 11 -.182801 1 Br s 105 -.182801 2 Br s - + 107 0.507851 2 Br s 13 0.507851 1 Br s + 12 -0.341357 1 Br s 106 -0.341357 2 Br s + 14 0.336599 1 Br s 108 0.336599 2 Br s + 105 -0.182801 2 Br s 11 -0.182801 1 Br s + Vector 30 Occ=2.000000D+00 E=-1.019709D+00 Symmetry=a2u - MO Center= 2.1D-16, 7.3D-16, -1.4D-14, r^2= 3.4D+00 + MO Center= 1.1D-14, 9.2D-15, 1.5D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 .532604 2 Br s 13 -.532604 1 Br s - 106 -.352332 2 Br s 12 .352332 1 Br s - 14 -.337596 1 Br s 108 .337596 2 Br s - 105 -.188161 2 Br s 11 .188161 1 Br s - + 13 0.532604 1 Br s 107 -0.532604 2 Br s + 12 -0.352332 1 Br s 106 0.352332 2 Br s + 108 -0.337596 2 Br s 14 0.337596 1 Br s + 11 -0.188161 1 Br s 105 0.188161 2 Br s + Vector 31 Occ=2.000000D+00 E=-4.688724D-01 Symmetry=eu - MO Center= 9.5D-17, -1.9D-17, 2.1D-15, r^2= 3.6D+00 + MO Center= 1.9D-14, -3.0D-15, -1.2D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 138 .410614 2 Br px 44 .410614 1 Br px - 47 .352867 1 Br px 141 .352867 2 Br px - 38 -.154587 1 Br px 132 -.154587 2 Br px - + 44 0.395531 1 Br px 138 0.395531 2 Br px + 47 0.339906 1 Br px 141 0.339906 2 Br px + Vector 32 Occ=2.000000D+00 E=-4.688724D-01 Symmetry=eu - MO Center= 7.6D-17, 4.1D-16, 3.3D-15, r^2= 3.6D+00 + MO Center= -1.2D-14, 3.3D-15, -6.8D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 139 .410614 2 Br py 45 .410614 1 Br py - 48 .352867 1 Br py 142 .352867 2 Br py - 39 -.154587 1 Br py 133 -.154587 2 Br py - + 45 0.395531 1 Br py 139 0.395531 2 Br py + 48 0.339906 1 Br py 142 0.339906 2 Br py + Vector 33 Occ=2.000000D+00 E=-4.418353D-01 Symmetry=eg - MO Center= 7.2D-16, 4.2D-16, -1.7D-15, r^2= 3.8D+00 + MO Center= -2.0D-15, 4.5D-15, 4.4D-15, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 .350094 1 Br px 138 -.350094 2 Br px - 141 -.303005 2 Br px 47 .303005 1 Br px - 45 .249800 1 Br py 139 -.249800 2 Br py - 142 -.216201 2 Br py 48 .216201 1 Br py - + 139 -0.424253 2 Br py 45 0.424253 1 Br py + 48 0.367189 1 Br py 142 -0.367189 2 Br py + 133 0.159211 2 Br py 39 -0.159211 1 Br py + Vector 34 Occ=2.000000D+00 E=-4.418353D-01 Symmetry=eg - MO Center= -3.2D-16, 3.5D-16, -5.3D-15, r^2= 3.8D+00 + MO Center= 2.2D-14, 1.6D-14, -6.7D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 .350094 1 Br py 139 -.350094 2 Br py - 48 .303005 1 Br py 142 -.303005 2 Br py - 138 .249800 2 Br px 44 -.249800 1 Br px - 47 -.216201 1 Br px 141 .216201 2 Br px - + 44 -0.424253 1 Br px 138 0.424253 2 Br px + 47 -0.367189 1 Br px 141 0.367189 2 Br px + 132 -0.159211 2 Br px 38 0.159211 1 Br px + Vector 35 Occ=2.000000D+00 E=-4.415293D-01 Symmetry=a1g - MO Center= 8.4D-15, -1.1D-15, 2.0D-13, r^2= 3.4D+00 + MO Center= -9.8D-15, 1.4D-14, -1.9D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 140 .363883 2 Br pz 46 -.363883 1 Br pz - 143 .351290 2 Br pz 49 -.351290 1 Br pz - + 46 0.363883 1 Br pz 140 -0.363883 2 Br pz + 143 -0.351290 2 Br pz 49 0.351290 1 Br pz + Vector 36 Occ=0.000000D+00 E=-1.272633D-01 Symmetry=a2u - MO Center= 2.4D-15, 9.7D-15, -1.6D-13, r^2= 4.6D+00 + MO Center= 1.1D-13, 9.6D-14, 1.1D-13, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 143 .428901 2 Br pz 49 .428901 1 Br pz - 46 .405719 1 Br pz 140 .405719 2 Br pz - 52 .161350 1 Br pz 146 .161350 2 Br pz - 40 -.156283 1 Br pz 134 -.156283 2 Br pz - + 143 0.428901 2 Br pz 49 0.428901 1 Br pz + 46 0.405719 1 Br pz 140 0.405719 2 Br pz + 52 0.161350 1 Br pz 146 0.161350 2 Br pz + 134 -0.156283 2 Br pz 40 -0.156283 1 Br pz + Vector 37 Occ=0.000000D+00 E= 3.133711D-02 Symmetry=a1g - MO Center= -2.6D-17, 6.4D-17, 1.6D-15, r^2= 2.2D+01 + MO Center= -1.4D-15, 1.3D-15, -1.3D-15, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.207523 2 Br s 16 1.207523 1 Br s - 15 -.867965 1 Br s 109 -.867965 2 Br s - + 15 -0.867965 1 Br s 109 -0.867965 2 Br s + Vector 38 Occ=0.000000D+00 E= 4.308429D-02 Symmetry=a2u - MO Center= 1.8D-16, 6.3D-16, -1.0D-14, r^2= 2.9D+01 + MO Center= 8.2D-15, 7.1D-15, 1.2D-14, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 110 2.742480 2 Br s 16 -2.742480 1 Br s - 109 -1.067838 2 Br s 15 1.067838 1 Br s - 146 .260511 2 Br pz 52 .260511 1 Br pz - + 16 2.742480 1 Br s 110 -2.742480 2 Br s + 15 -1.067838 1 Br s 109 1.067838 2 Br s + 52 -0.260511 1 Br pz 146 -0.260511 2 Br pz + Vector 39 Occ=0.000000D+00 E= 1.173427D-01 Symmetry=eu - MO Center= -1.4D-17, 1.0D-16, 2.2D-16, r^2= 1.3D+01 + MO Center= 8.4D-16, 4.7D-17, -6.7D-16, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 144 .722931 2 Br px 50 .722931 1 Br px - 47 -.392189 1 Br px 141 -.392189 2 Br px - + 50 0.722524 1 Br px 144 0.722524 2 Br px + 141 -0.391968 2 Br px 47 -0.391968 1 Br px + Vector 40 Occ=0.000000D+00 E= 1.173427D-01 Symmetry=eu - MO Center= -5.9D-17, -2.9D-17, 1.1D-16, r^2= 1.3D+01 + MO Center= -4.6D-16, -5.8D-16, -2.1D-15, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 .722931 1 Br py 145 .722931 2 Br py - 48 -.392189 1 Br py 142 -.392189 2 Br py - + 51 0.722524 1 Br py 145 0.722524 2 Br py + 142 -0.391968 2 Br py 48 -0.391968 1 Br py + Vector 41 Occ=0.000000D+00 E= 1.340989D-01 Symmetry=a1g - MO Center= 2.1D-17, -1.4D-16, -5.6D-15, r^2= 1.6D+01 + MO Center= 4.4D-15, -4.5D-15, 9.1D-15, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 1.175965 2 Br s 15 1.175965 1 Br s - 52 .968536 1 Br pz 146 -.968536 2 Br pz - 16 -.714174 1 Br s 110 -.714174 2 Br s - 49 -.384154 1 Br pz 143 .384154 2 Br pz - 14 -.168063 1 Br s 108 -.168063 2 Br s - + 146 -0.968536 2 Br pz 52 0.968536 1 Br pz + 110 -0.714174 2 Br s 16 -0.714174 1 Br s + 143 0.384154 2 Br pz 49 -0.384154 1 Br pz + 108 -0.168063 2 Br s 14 -0.168063 1 Br s + Vector 42 Occ=0.000000D+00 E= 1.387427D-01 Symmetry=eg - MO Center= 1.9D-16, -2.3D-16, 4.4D-16, r^2= 1.6D+01 + MO Center= -2.2D-15, -1.8D-15, -3.3D-15, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -1.197434 1 Br px 144 1.197434 2 Br px - 47 .371455 1 Br px 141 -.371455 2 Br px - 51 .346483 1 Br py 145 -.346483 2 Br py - + 51 1.239846 1 Br py 145 -1.239846 2 Br py + 48 -0.384612 1 Br py 142 0.384612 2 Br py + Vector 43 Occ=0.000000D+00 E= 1.387427D-01 Symmetry=eg - MO Center= -1.4D-16, -1.9D-16, 2.2D-16, r^2= 1.6D+01 + MO Center= -5.9D-15, -6.1D-15, -2.2D-15, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 145 -1.197434 2 Br py 51 1.197434 1 Br py - 142 .371455 2 Br py 48 -.371455 1 Br py - 144 -.346483 2 Br px 50 .346483 1 Br px - + 50 1.239846 1 Br px 144 -1.239846 2 Br px + 141 0.384612 2 Br px 47 -0.384612 1 Br px + Vector 44 Occ=0.000000D+00 E= 1.606745D-01 Symmetry=a2u - MO Center= -1.3D-15, 2.8D-16, 4.4D-16, r^2= 2.2D+01 + MO Center= 5.0D-15, 4.4D-15, -4.4D-16, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.417126 1 Br pz 146 3.417126 2 Br pz + 146 3.417126 2 Br pz 52 3.417126 1 Br pz 16 -2.820765 1 Br s 110 2.820765 2 Br s 109 2.058802 2 Br s 15 -2.058802 1 Br s - 49 -.299747 1 Br pz 143 -.299747 2 Br pz - 85 -.213483 1 Br d 0 179 .213483 2 Br d 0 - + 143 -0.299747 2 Br pz 49 -0.299747 1 Br pz + 179 0.213483 2 Br d 0 85 -0.213483 1 Br d 0 + Vector 45 Occ=0.000000D+00 E= 1.706720D-01 Symmetry=a1g - MO Center= 3.8D-17, -2.6D-16, -1.2D-14, r^2= 1.4D+01 + MO Center= 7.0D-15, -6.2D-15, 1.8D-14, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 2.126799 2 Br s 15 2.126799 1 Br s - 110 -1.289684 2 Br s 16 -1.289684 1 Br s - 108 -.919026 2 Br s 14 -.919026 1 Br s - 49 .183032 1 Br pz 143 -.183032 2 Br pz - 52 -.168600 1 Br pz 146 .168600 2 Br pz - + 15 2.126799 1 Br s 109 2.126799 2 Br s + 16 -1.289684 1 Br s 110 -1.289684 2 Br s + 14 -0.919026 1 Br s 108 -0.919026 2 Br s + 49 0.183032 1 Br pz 143 -0.183032 2 Br pz + 52 -0.168600 1 Br pz 146 0.168600 2 Br pz + Vector 46 Occ=0.000000D+00 E= 1.951460D-01 Symmetry=a2u - MO Center= 4.2D-16, 1.4D-15, -1.7D-14, r^2= 1.5D+01 + MO Center= 2.0D-14, 1.7D-14, 1.9D-14, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 109 4.272804 2 Br s 15 -4.272804 1 Br s 110 -1.619094 2 Br s 16 1.619094 1 Br s 52 1.228021 1 Br pz 146 1.228021 2 Br pz - 14 .971658 1 Br s 108 -.971658 2 Br s - 49 .246131 1 Br pz 143 .246131 2 Br pz - + 108 -0.971658 2 Br s 14 0.971658 1 Br s + 143 0.246131 2 Br pz 49 0.246131 1 Br pz + Vector 47 Occ=0.000000D+00 E= 2.757465D-01 Symmetry=eu - MO Center= -9.0D-15, 3.7D-14, -3.0D-14, r^2= 5.4D+00 + MO Center= 1.2D-12, 1.0D-13, -4.3D-13, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 .567044 1 Br d -1 178 -.567044 2 Br d -1 - + 180 0.569362 2 Br d 1 86 -0.569362 1 Br d 1 + Vector 48 Occ=0.000000D+00 E= 2.757465D-01 Symmetry=eu - MO Center= -7.3D-14, 2.6D-15, -4.4D-13, r^2= 5.4D+00 + MO Center= 1.9D-13, -1.0D-12, 1.9D-12, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 180 .567044 2 Br d 1 86 -.567044 1 Br d 1 - - Vector 49 Occ=0.000000D+00 E= 2.939071D-01 Symmetry=b1g - MO Center= 8.0D-15, -1.1D-14, 6.7D-16, r^2= 5.7D+00 + 84 0.569362 1 Br d -1 178 -0.569362 2 Br d -1 + + Vector 49 Occ=0.000000D+00 E= 2.939071D-01 Symmetry=b2g + MO Center= -2.3D-16, 4.4D-14, 5.6D-16, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 .663904 1 Br d 2 181 .663904 2 Br d 2 - - Vector 50 Occ=0.000000D+00 E= 2.939071D-01 Symmetry=b2g - MO Center= 5.2D-15, -1.1D-14, 4.4D-16, r^2= 5.7D+00 + 83 0.663904 1 Br d -2 177 0.663904 2 Br d -2 + + Vector 50 Occ=0.000000D+00 E= 2.939071D-01 Symmetry=b1g + MO Center= -9.6D-15, -3.4D-13, 0.0D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 .663904 1 Br d -2 177 .663904 2 Br d -2 - - Vector 51 Occ=0.000000D+00 E= 3.509532D-01 Symmetry=b2u - MO Center= -8.0D-17, 1.1D-16, -8.9D-16, r^2= 6.2D+00 + 87 0.663904 1 Br d 2 181 0.663904 2 Br d 2 + + Vector 51 Occ=0.000000D+00 E= 3.509532D-01 Symmetry=b1u + MO Center= -4.7D-17, -6.8D-15, -3.3D-16, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 181 .734884 2 Br d 2 87 -.734884 1 Br d 2 - - Vector 52 Occ=0.000000D+00 E= 3.509532D-01 Symmetry=b1u - MO Center= -6.5D-18, -2.2D-16, -6.7D-16, r^2= 6.2D+00 + 177 0.734884 2 Br d -2 83 -0.734884 1 Br d -2 + + Vector 52 Occ=0.000000D+00 E= 3.509532D-01 Symmetry=b2u + MO Center= -3.9D-15, 4.3D-15, 1.1D-16, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 177 .734884 2 Br d -2 83 -.734884 1 Br d -2 - + 87 0.734884 1 Br d 2 181 -0.734884 2 Br d 2 + Vector 53 Occ=0.000000D+00 E= 3.739619D-01 Symmetry=a1g - MO Center= 8.3D-14, 2.5D-14, -3.4D-11, r^2= 7.0D+00 + MO Center= -1.4D-12, 1.2D-12, -4.7D-12, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 179 .671146 2 Br d 0 85 .671146 1 Br d 0 - 146 .508334 2 Br pz 52 -.508334 1 Br pz - 49 .441841 1 Br pz 143 -.441841 2 Br pz - 15 -.198648 1 Br s 109 -.198648 2 Br s - 110 .177759 2 Br s 16 .177759 1 Br s - + 85 0.671146 1 Br d 0 179 0.671146 2 Br d 0 + 52 -0.508334 1 Br pz 146 0.508334 2 Br pz + 143 -0.441841 2 Br pz 49 0.441841 1 Br pz + 109 -0.198648 2 Br s 15 -0.198648 1 Br s + 110 0.177759 2 Br s 16 0.177759 1 Br s + Vector 54 Occ=0.000000D+00 E= 4.392167D-01 Symmetry=eg - MO Center= -1.2D-13, 1.6D-14, -2.5D-13, r^2= 7.7D+00 + MO Center= -1.8D-14, 4.6D-14, -1.3D-12, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 .971491 1 Br d 1 180 .971491 2 Br d 1 - 144 -.494719 2 Br px 50 .494719 1 Br px - + 178 0.860544 2 Br d -1 84 0.860544 1 Br d -1 + 86 0.471370 1 Br d 1 180 0.471370 2 Br d 1 + 145 0.438221 2 Br py 51 -0.438221 1 Br py + 144 -0.240039 2 Br px 50 0.240039 1 Br px + Vector 55 Occ=0.000000D+00 E= 4.392167D-01 Symmetry=eg - MO Center= 2.6D-15, 2.1D-14, -8.1D-13, r^2= 7.7D+00 + MO Center= -6.9D-17, -1.2D-14, -7.9D-13, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 178 .971491 2 Br d -1 84 .971491 1 Br d -1 - 145 .494719 2 Br py 51 -.494719 1 Br py - + 180 0.860544 2 Br d 1 86 0.860544 1 Br d 1 + 178 -0.471370 2 Br d -1 84 -0.471370 1 Br d -1 + 144 -0.438221 2 Br px 50 0.438221 1 Br px + 145 -0.240039 2 Br py 51 0.240039 1 Br py + Vector 56 Occ=0.000000D+00 E= 4.646862D-01 Symmetry=a2u - MO Center= 1.1D-14, 1.5D-14, 3.4D-11, r^2= 1.0D+01 + MO Center= -1.0D-13, -2.1D-13, -2.0D-12, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 3.652802 2 Br s 15 -3.652802 1 Br s - 52 2.451943 1 Br pz 146 2.451943 2 Br pz - 85 -1.380271 1 Br d 0 179 1.380271 2 Br d 0 - 16 -.529744 1 Br s 110 .529744 2 Br s - 143 .469979 2 Br pz 49 .469979 1 Br pz - + 15 3.652802 1 Br s 109 -3.652802 2 Br s + 146 -2.451943 2 Br pz 52 -2.451943 1 Br pz + 179 -1.380271 2 Br d 0 85 1.380271 1 Br d 0 + 110 -0.529744 2 Br s 16 0.529744 1 Br s + 49 -0.469979 1 Br pz 143 -0.469979 2 Br pz + Vector 57 Occ=0.000000D+00 E= 7.684949D-01 Symmetry=eu - MO Center= 4.1D-15, -3.0D-14, 9.6D-13, r^2= 6.1D+00 + MO Center= 4.0D-14, 3.9D-15, 2.6D-13, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 1.150085 1 Br py 142 1.150085 2 Br py - 45 -1.023482 1 Br py 139 -1.023482 2 Br py - 51 -.369804 1 Br py 145 -.369804 2 Br py - 47 -.161998 1 Br px 141 -.161998 2 Br px - + 47 1.156710 1 Br px 141 1.156710 2 Br px + 44 -1.029378 1 Br px 138 -1.029378 2 Br px + 50 -0.371934 1 Br px 144 -0.371934 2 Br px + center of mass -------------- - x = .00000000 y = .00000000 z = .00000000 + x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ - 1280.886464752752 .000000000000 .000000000000 - .000000000000 1280.886464752752 .000000000000 - .000000000000 .000000000000 .000000000000 - + 1280.886464752752 0.000000000000 0.000000000000 + 0.000000000000 1280.886464752752 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Br 35 35.00 .00 .00 .01 .05 .20 .56 .80 .34 .94 1.04 .89 1.13 1.18 .84 .01 .00 .00 .02 .21 1.16 2.61 1.84 1.49 3.31 1.40 - 2.48 2.38 .06 .04 .65 3.01 4.54 1.74 .05 .01 .00 - 2 Br 35 35.00 .00 .00 .01 .05 .20 .56 .80 .34 .94 1.04 .89 1.13 1.18 .84 .01 .00 .00 .02 .21 1.16 2.61 1.84 1.49 3.31 1.40 - 2.48 2.38 .06 .04 .65 3.01 4.54 1.74 .05 .01 .00 - + 1 Br 35 35.00 0.00 0.00 0.01 0.05 0.20 0.56 0.80 0.34 0.94 1.04 0.89 1.13 1.18 0.84 0.01 0.00 0.00 0.02 0.21 1.16 2.61 1.84 1.49 3.31 1.40 + 2.48 2.38 0.06 0.04 0.65 3.01 4.54 1.74 0.05 0.01 0.00 + 2 Br 35 35.00 0.00 0.00 0.01 0.05 0.20 0.56 0.80 0.34 0.94 1.04 0.89 1.13 1.18 0.84 0.01 0.00 0.00 0.02 0.21 1.16 2.61 1.84 1.49 3.31 1.40 + 2.48 2.38 0.06 0.04 0.65 3.01 4.54 1.74 0.05 0.01 0.00 + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 .000000 .000000 70.000000 - - 1 1 0 0 .000000 .000000 .000000 - 1 0 1 0 .000000 .000000 .000000 - 1 0 0 1 .000000 .000000 .000000 - - 2 2 0 0 -28.153060 .000000 .000000 - 2 1 1 0 .000000 .000000 .000000 - 2 1 0 1 .000000 .000000 .000000 - 2 0 2 0 -28.153060 .000000 .000000 - 2 0 1 1 .000000 .000000 .000000 - 2 0 0 2 -22.405126 .000000 568.068829 - + 0 0 0 0 0.000000 0.000000 70.000000 - Parallel integral file used 201 records with 0 large values + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 - step 1 +2 -5208.35360709 + 2 2 0 0 -28.153060 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -28.153060 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -22.405126 0.000000 568.068829 + + + Parallel integral file used 196 records with 0 large values + + step 1 +2 -5208.35360708 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 188 atoms = 2 closed shells = 35 open shells = 0 - charge = .00 + charge = 0.00 wavefunction = RHF - input vectors = ./br2.movecs - output vectors = ./br2.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs use symmetry = T symmetry adapt = T @@ -5980,7 +1505,7 @@ File balance: exchanges= 8 moved= 7 time= .0 Symmetry analysis of basis -------------------------- - + a1g 36 a1u 0 a2g 0 @@ -5991,29 +1516,26 @@ File balance: exchanges= 8 moved= 7 time= .0 b2u 8 eg 42 eu 42 - - - Forming initial guess at 176.8s - Read molecular orbitals from ./br2.movecs + Forming initial guess at 28.7s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a2u 2 a1g 3 a2u 4 a1g 5 a2u 6 a1g 7 eg 8 eg 9 eu 10 eu 11 a1g 12 a2u 13 a1g 14 a2u 15 eu @@ -6023,9 +1545,9 @@ File balance: exchanges= 8 moved= 7 time= .0 31 eu 32 eu 33 a1g 34 eg 35 eg 36 a2u 37 a1g 38 a2u 39 eu 40 eu 41 a1g 42 eg 43 eg 44 a2u 45 a1g - - Starting SCF solution at 179.9s + + Starting SCF solution at 28.8s @@ -6033,63 +1555,63 @@ File balance: exchanges= 8 moved= 7 time= .0 Quadratically convergent ROHF Convergence threshold : 1.000E-08 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- - Integral file = ./br2.aoints.00 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 26 Max. records in file = 42046 + Max. records in memory = 100 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 1.248D+06 #integrals = 8.496D+06 #direct = .0% #cached =100.0% + #quartets = 1.248D+06 #integrals = 8.496D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= .0 +File balance: exchanges= 4 moved= 6 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -5208.3544989783 4.27D-03 1.81D-03 158.4 - 2 -5208.3545000993 1.35D-05 4.39D-06 166.4 - 3 -5208.3545000993 6.71D-07 4.84D-07 174.8 - 4 -5208.3545000993 1.37D-10 4.38D-11 180.3 + 1 -5208.3544989766 4.27D-03 1.81D-03 30.2 + 2 -5208.3545000976 1.35D-05 4.39D-06 31.3 + 3 -5208.3545000976 6.71D-07 4.84D-07 32.7 + 4 -5208.3545000976 1.36D-10 4.38D-11 33.4 Final RHF results ------------------ - Total SCF energy = -5208.354500099264 - One-electron energy = -7674.172784643400 - Two-electron energy = 2250.275260721483 + Total SCF energy = -5208.354500097642 + One-electron energy = -7674.172784641813 + Two-electron energy = 2250.275260721519 Nuclear repulsion energy = 215.543023822652 - Time for solution = 29.8s + Time for solution = 5.8s + - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a2u 2 a1g 3 a2u 4 a1g 5 a2u 6 a1g 7 eg 8 eg 9 eu 10 eu 11 a1g 12 a2u 13 a1g 14 a2u 15 eu 16 eu 17 eg 18 eg 19 a1g 20 a2u - 21 eu 22 eu 23 eg 24 eg 25 b2u - 26 b1u 27 b1g 28 b2g 29 a1g 30 a2u + 21 eu 22 eu 23 eg 24 eg 25 b1u + 26 b2u 27 b2g 28 b1g 29 a1g 30 a2u 31 eu 32 eu 33 a1g 34 eg 35 eg 36 a2u 37 a1g 38 a2u 39 eu 40 eu 41 a1g 42 eg 43 eg 44 a2u 45 a1g - + Final eigenvalues ----------------- @@ -6124,343 +1646,337 @@ File balance: exchanges= 0 moved= 0 time= .0 28 -3.1686 29 -1.0566 30 -1.0195 - 31 -.4690 - 32 -.4690 - 33 -.4423 - 34 -.4416 - 35 -.4416 - 36 -.1264 - 37 .0313 - 38 .0431 - 39 .1174 - 40 .1174 - 41 .1340 - 42 .1388 - 43 .1388 - 44 .1607 - 45 .1707 - + 31 -0.4690 + 32 -0.4690 + 33 -0.4423 + 34 -0.4416 + 35 -0.4416 + 36 -0.1264 + 37 0.0313 + 38 0.0431 + 39 0.1174 + 40 0.1174 + 41 0.1340 + 42 0.1388 + 43 0.1388 + 44 0.1607 + 45 0.1707 + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 26 Occ=2.000000D+00 E=-3.168597D+00 Symmetry=b1u - MO Center= -4.9D-15, 4.3D-15, -1.1D-16, r^2= 2.4D+00 + + Vector 26 Occ=2.000000D+00 E=-3.168597D+00 Symmetry=b2u + MO Center= 1.9D-13, -1.2D-13, 5.6D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 .348226 1 Br d -2 162 -.348226 2 Br d -2 - 157 -.258577 2 Br d -2 63 .258577 1 Br d -2 - 73 .187006 1 Br d -2 167 -.187006 2 Br d -2 - - Vector 27 Occ=2.000000D+00 E=-3.168594D+00 Symmetry=b1g - MO Center= 7.0D-16, 2.3D-15, -3.3D-16, r^2= 2.4D+00 + 72 0.348226 1 Br d 2 166 -0.348226 2 Br d 2 + 67 0.258577 1 Br d 2 161 -0.258577 2 Br d 2 + 77 0.187006 1 Br d 2 171 -0.187006 2 Br d 2 + + Vector 27 Occ=2.000000D+00 E=-3.168594D+00 Symmetry=b2g + MO Center= -6.5D-14, 5.6D-14, -5.6D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 .348223 1 Br d 2 166 .348223 2 Br d 2 - 161 .258578 2 Br d 2 67 .258578 1 Br d 2 - 171 .187016 2 Br d 2 77 .187016 1 Br d 2 - - Vector 28 Occ=2.000000D+00 E=-3.168594D+00 Symmetry=b2g - MO Center= 5.8D-16, 2.6D-16, 1.1D-16, r^2= 2.4D+00 + 162 0.348223 2 Br d -2 68 0.348223 1 Br d -2 + 157 0.258578 2 Br d -2 63 0.258578 1 Br d -2 + 167 0.187016 2 Br d -2 73 0.187016 1 Br d -2 + + Vector 28 Occ=2.000000D+00 E=-3.168594D+00 Symmetry=b1g + MO Center= 2.9D-13, -4.0D-13, -7.8D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 .348223 1 Br d -2 162 .348223 2 Br d -2 - 157 .258578 2 Br d -2 63 .258578 1 Br d -2 - 167 .187016 2 Br d -2 73 .187016 1 Br d -2 - + 166 0.348223 2 Br d 2 72 0.348223 1 Br d 2 + 161 0.258578 2 Br d 2 67 0.258578 1 Br d 2 + 171 0.187016 2 Br d 2 77 0.187016 1 Br d 2 + Vector 29 Occ=2.000000D+00 E=-1.056620D+00 Symmetry=a1g - MO Center= 1.5D-18, -1.7D-16, -1.1D-14, r^2= 3.0D+00 + MO Center= 5.4D-15, -3.7D-15, 1.3D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 .507638 1 Br s 107 .507638 2 Br s - 106 -.341267 2 Br s 12 -.341267 1 Br s - 108 .336586 2 Br s 14 .336586 1 Br s - 11 -.182750 1 Br s 105 -.182750 2 Br s - + 107 0.507638 2 Br s 13 0.507638 1 Br s + 12 -0.341267 1 Br s 106 -0.341267 2 Br s + 14 0.336586 1 Br s 108 0.336586 2 Br s + 105 -0.182750 2 Br s 11 -0.182750 1 Br s + Vector 30 Occ=2.000000D+00 E=-1.019494D+00 Symmetry=a2u - MO Center= 2.2D-16, 7.5D-16, -1.3D-14, r^2= 3.4D+00 + MO Center= 1.2D-14, 9.2D-15, 1.5D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 .532643 2 Br s 13 -.532643 1 Br s - 106 -.352359 2 Br s 12 .352359 1 Br s - 14 -.337658 1 Br s 108 .337658 2 Br s - 105 -.188176 2 Br s 11 .188176 1 Br s - + 13 0.532643 1 Br s 107 -0.532643 2 Br s + 12 -0.352359 1 Br s 106 0.352359 2 Br s + 108 -0.337658 2 Br s 14 0.337658 1 Br s + 11 -0.188176 1 Br s 105 0.188176 2 Br s + Vector 31 Occ=2.000000D+00 E=-4.690290D-01 Symmetry=eu - MO Center= -2.7D-17, 4.0D-16, 1.8D-14, r^2= 3.6D+00 + MO Center= -6.5D-14, -3.6D-14, -6.6D-14, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 139 .404132 2 Br py 45 .404132 1 Br py - 48 .347298 1 Br py 142 .347298 2 Br py - 39 -.152153 1 Br py 133 -.152153 2 Br py - + 44 0.390843 1 Br px 138 0.390843 2 Br px + 47 0.335878 1 Br px 141 0.335878 2 Br px + Vector 32 Occ=2.000000D+00 E=-4.690290D-01 Symmetry=eu - MO Center= 1.9D-16, 5.9D-17, 2.2D-15, r^2= 3.6D+00 + MO Center= -1.2D-14, 5.9D-15, -7.1D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 138 .404132 2 Br px 44 .404132 1 Br px - 47 .347298 1 Br px 141 .347298 2 Br px - 38 -.152153 1 Br px 132 -.152153 2 Br px - + 139 0.390843 2 Br py 45 0.390843 1 Br py + 48 0.335878 1 Br py 142 0.335878 2 Br py + Vector 33 Occ=2.000000D+00 E=-4.422884D-01 Symmetry=a1g - MO Center= 4.5D-18, 2.2D-16, 7.0D-15, r^2= 3.4D+00 + MO Center= -1.0D-14, 1.5D-14, -1.4D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 .364017 1 Br pz 140 -.364017 2 Br pz - 143 -.350973 2 Br pz 49 .350973 1 Br pz - + 140 -0.364017 2 Br pz 46 0.364017 1 Br pz + 49 0.350973 1 Br pz 143 -0.350973 2 Br pz + Vector 34 Occ=2.000000D+00 E=-4.416344D-01 Symmetry=eg - MO Center= 7.5D-16, 4.5D-16, -9.2D-15, r^2= 3.8D+00 + MO Center= 2.2D-14, 1.6D-14, -7.5D-14, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 .368636 1 Br px 138 -.368636 2 Br px - 47 .319147 1 Br px 141 -.319147 2 Br px - 139 -.221622 2 Br py 45 .221622 1 Br py - 142 -.191870 2 Br py 48 .191870 1 Br py - + 138 0.423231 2 Br px 44 -0.423231 1 Br px + 141 0.366412 2 Br px 47 -0.366412 1 Br px + 132 -0.158830 2 Br px 38 0.158830 1 Br px + Vector 35 Occ=2.000000D+00 E=-4.416344D-01 Symmetry=eg - MO Center= -3.2D-16, 3.5D-16, -1.2D-14, r^2= 3.8D+00 + MO Center= -2.4D-15, 4.5D-15, 1.5D-13, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 139 .368636 2 Br py 45 -.368636 1 Br py - 142 .319147 2 Br py 48 -.319147 1 Br py - 138 -.221622 2 Br px 44 .221622 1 Br px - 141 -.191870 2 Br px 47 .191870 1 Br px - + 45 0.423231 1 Br py 139 -0.423231 2 Br py + 48 0.366412 1 Br py 142 -0.366412 2 Br py + 39 -0.158830 1 Br py 133 0.158830 2 Br py + Vector 36 Occ=0.000000D+00 E=-1.264337D-01 Symmetry=a2u - MO Center= 1.5D-15, 8.1D-15, -9.3D-14, r^2= 4.6D+00 + MO Center= 6.8D-14, 3.9D-13, 2.6D-12, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 49 .429363 1 Br pz 143 .429363 2 Br pz - 140 .405755 2 Br pz 46 .405755 1 Br pz - 146 .162781 2 Br pz 52 .162781 1 Br pz - 40 -.156285 1 Br pz 134 -.156285 2 Br pz - + 49 0.429363 1 Br pz 143 0.429363 2 Br pz + 140 0.405755 2 Br pz 46 0.405755 1 Br pz + 146 0.162781 2 Br pz 52 0.162781 1 Br pz + 134 -0.156285 2 Br pz 40 -0.156285 1 Br pz + Vector 37 Occ=0.000000D+00 E= 3.134771D-02 Symmetry=a1g - MO Center= -5.0D-17, 4.9D-16, 9.4D-16, r^2= 2.2D+01 + MO Center= -1.3D-14, -1.1D-12, -2.2D-12, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 110 1.207367 2 Br s 16 1.207367 1 Br s - 15 -.868080 1 Br s 109 -.868080 2 Br s - + 109 -0.868080 2 Br s 15 -0.868080 1 Br s + Vector 38 Occ=0.000000D+00 E= 4.310452D-02 Symmetry=a2u - MO Center= 2.0D-16, 6.5D-16, -1.2D-14, r^2= 2.9D+01 + MO Center= 8.3D-15, 7.2D-15, 2.2D-12, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -2.748217 1 Br s 110 2.748217 2 Br s - 15 1.066916 1 Br s 109 -1.066916 2 Br s - 52 .262258 1 Br pz 146 .262258 2 Br pz - + 16 2.748217 1 Br s 110 -2.748217 2 Br s + 15 -1.066916 1 Br s 109 1.066916 2 Br s + 146 -0.262258 2 Br pz 52 -0.262258 1 Br pz + Vector 39 Occ=0.000000D+00 E= 1.173791D-01 Symmetry=eu - MO Center= 5.6D-17, -3.6D-16, 8.9D-16, r^2= 1.3D+01 + MO Center= 7.9D-15, 1.1D-17, -8.9D-16, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 .717885 1 Br py 145 .717885 2 Br py - 48 -.389651 1 Br py 142 -.389651 2 Br py - + 50 0.724275 1 Br px 144 0.724275 2 Br px + 141 -0.393119 2 Br px 47 -0.393119 1 Br px + Vector 40 Occ=0.000000D+00 E= 1.173791D-01 Symmetry=eu - MO Center= 1.1D-14, 2.0D-15, 6.8D-15, r^2= 1.3D+01 + MO Center= 4.5D-14, 1.1D-12, -2.3D-15, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 144 .717885 2 Br px 50 .717885 1 Br px - 47 -.389651 1 Br px 141 -.389651 2 Br px - + 145 0.724275 2 Br py 51 0.724275 1 Br py + 142 -0.393119 2 Br py 48 -0.393119 1 Br py + Vector 41 Occ=0.000000D+00 E= 1.340348D-01 Symmetry=a1g - MO Center= -8.2D-15, -1.2D-15, -7.3D-15, r^2= 1.6D+01 + MO Center= 8.7D-15, -7.3D-15, -8.2D-13, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 1.172427 2 Br s 15 1.172427 1 Br s - 52 .970525 1 Br pz 146 -.970525 2 Br pz - 16 -.712073 1 Br s 110 -.712073 2 Br s - 143 .383746 2 Br pz 49 -.383746 1 Br pz - 108 -.165847 2 Br s 14 -.165847 1 Br s - + 15 1.172427 1 Br s 109 1.172427 2 Br s + 146 -0.970525 2 Br pz 52 0.970525 1 Br pz + 16 -0.712073 1 Br s 110 -0.712073 2 Br s + 49 -0.383746 1 Br pz 143 0.383746 2 Br pz + 108 -0.165847 2 Br s 14 -0.165847 1 Br s + Vector 42 Occ=0.000000D+00 E= 1.387512D-01 Symmetry=eg - MO Center= -1.5D-16, -8.1D-17, -1.1D-13, r^2= 1.6D+01 + MO Center= 1.1D-13, -4.7D-14, -3.6D-15, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 145 1.164924 2 Br py 51 -1.164924 1 Br py - 144 .449583 2 Br px 50 -.449583 1 Br px - 142 -.360581 2 Br py 48 .360581 1 Br py - + 50 1.165990 1 Br px 144 -1.165990 2 Br px + 51 -0.446811 1 Br py 145 0.446811 2 Br py + 47 -0.360911 1 Br px 141 0.360911 2 Br px + Vector 43 Occ=0.000000D+00 E= 1.387512D-01 Symmetry=eg - MO Center= 1.7D-16, -2.3D-16, 1.0D-13, r^2= 1.6D+01 + MO Center= -5.2D-14, -1.2D-13, -2.7D-15, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 -1.164924 1 Br px 144 1.164924 2 Br px - 145 -.449583 2 Br py 51 .449583 1 Br py - 47 .360581 1 Br px 141 -.360581 2 Br px - + 51 1.165990 1 Br py 145 -1.165990 2 Br py + 144 -0.446811 2 Br px 50 0.446811 1 Br px + 48 -0.360911 1 Br py 142 0.360911 2 Br py + Vector 44 Occ=0.000000D+00 E= 1.606923D-01 Symmetry=a2u - MO Center= -7.0D-16, 2.6D-16, 4.0D-15, r^2= 2.2D+01 + MO Center= 4.9D-15, 4.4D-15, 4.4D-15, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 3.432908 1 Br pz 146 3.432908 2 Br pz - 110 2.825536 2 Br s 16 -2.825536 1 Br s - 15 -2.095798 1 Br s 109 2.095798 2 Br s - 49 -.297957 1 Br pz 143 -.297957 2 Br pz - 85 -.214747 1 Br d 0 179 .214747 2 Br d 0 - + 146 3.432908 2 Br pz 52 3.432908 1 Br pz + 16 -2.825536 1 Br s 110 2.825536 2 Br s + 109 2.095798 2 Br s 15 -2.095798 1 Br s + 143 -0.297957 2 Br pz 49 -0.297957 1 Br pz + 179 0.214747 2 Br d 0 85 -0.214747 1 Br d 0 + Vector 45 Occ=0.000000D+00 E= 1.706836D-01 Symmetry=a1g - MO Center= -3.7D-15, -7.5D-16, -1.1D-14, r^2= 1.4D+01 + MO Center= 5.6D-14, 1.1D-14, 9.5D-14, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.128624 1 Br s 109 2.128624 2 Br s - 110 -1.290614 2 Br s 16 -1.290614 1 Br s - 108 -.920122 2 Br s 14 -.920122 1 Br s - 143 -.181196 2 Br pz 49 .181196 1 Br pz - 52 -.166265 1 Br pz 146 .166265 2 Br pz - + 109 2.128624 2 Br s 15 2.128624 1 Br s + 16 -1.290614 1 Br s 110 -1.290614 2 Br s + 14 -0.920122 1 Br s 108 -0.920122 2 Br s + 49 0.181196 1 Br pz 143 -0.181196 2 Br pz + 146 0.166265 2 Br pz 52 -0.166265 1 Br pz + Vector 46 Occ=0.000000D+00 E= 1.951760D-01 Symmetry=a2u - MO Center= 3.9D-16, 1.4D-15, -1.3D-14, r^2= 1.5D+01 + MO Center= 2.0D-14, 1.7D-14, 2.5D-14, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 4.291746 1 Br s 109 -4.291746 2 Br s - 16 -1.621922 1 Br s 110 1.621922 2 Br s - 146 -1.233551 2 Br pz 52 -1.233551 1 Br pz - 14 -.970093 1 Br s 108 .970093 2 Br s - 49 -.250180 1 Br pz 143 -.250180 2 Br pz - + 109 4.291746 2 Br s 15 -4.291746 1 Br s + 110 -1.621922 2 Br s 16 1.621922 1 Br s + 52 1.233551 1 Br pz 146 1.233551 2 Br pz + 108 -0.970093 2 Br s 14 0.970093 1 Br s + 143 0.250180 2 Br pz 49 0.250180 1 Br pz + Vector 47 Occ=0.000000D+00 E= 2.758713D-01 Symmetry=eu - MO Center= -8.6D-15, 3.4D-14, -2.9D-14, r^2= 5.4D+00 + MO Center= -3.0D-13, -4.5D-13, 2.3D-12, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 .566571 1 Br d -1 178 -.566571 2 Br d -1 - + 84 0.550276 1 Br d -1 178 -0.550276 2 Br d -1 + 180 0.158113 2 Br d 1 86 -0.158113 1 Br d 1 + Vector 48 Occ=0.000000D+00 E= 2.758713D-01 Symmetry=eu - MO Center= -6.6D-14, 3.9D-15, -4.4D-13, r^2= 5.4D+00 + MO Center= 1.7D-12, -4.5D-13, -8.2D-13, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 180 .566571 2 Br d 1 86 -.566571 1 Br d 1 - + 180 0.550276 2 Br d 1 86 -0.550276 1 Br d 1 + 178 0.158113 2 Br d -1 84 -0.158113 1 Br d -1 + Vector 49 Occ=0.000000D+00 E= 2.937594D-01 Symmetry=b1g - MO Center= 8.2D-15, -1.1D-14, 6.7D-16, r^2= 5.7D+00 + MO Center= -1.6D-14, -3.5D-13, 0.0D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 .663463 1 Br d 2 181 .663463 2 Br d 2 - + 87 0.663463 1 Br d 2 181 0.663463 2 Br d 2 + Vector 50 Occ=0.000000D+00 E= 2.937594D-01 Symmetry=b2g - MO Center= 5.2D-15, -1.1D-14, 3.3D-16, r^2= 5.7D+00 + MO Center= -2.0D-16, 4.5D-14, 3.3D-16, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 .663463 1 Br d -2 177 .663463 2 Br d -2 - + 83 0.663463 1 Br d -2 177 0.663463 2 Br d -2 + Vector 51 Occ=0.000000D+00 E= 3.511915D-01 Symmetry=b2u - MO Center= -6.8D-17, 1.0D-16, -1.0D-15, r^2= 6.2D+00 + MO Center= -3.9D-15, 4.2D-15, -1.1D-16, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 181 .735453 2 Br d 2 87 -.735453 1 Br d 2 - + 181 0.735453 2 Br d 2 87 -0.735453 1 Br d 2 + Vector 52 Occ=0.000000D+00 E= 3.511915D-01 Symmetry=b1u - MO Center= 3.9D-20, -2.1D-16, -1.1D-16, r^2= 6.2D+00 + MO Center= -9.5D-17, -6.7D-15, -5.6D-16, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 177 .735453 2 Br d -2 83 -.735453 1 Br d -2 - + 177 0.735453 2 Br d -2 83 -0.735453 1 Br d -2 + Vector 53 Occ=0.000000D+00 E= 3.745941D-01 Symmetry=a1g - MO Center= 8.3D-14, 2.5D-14, -3.4D-11, r^2= 7.0D+00 + MO Center= -1.4D-12, 1.2D-12, -4.8D-12, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 179 .673510 2 Br d 0 85 .673510 1 Br d 0 - 146 .511638 2 Br pz 52 -.511638 1 Br pz - 49 .444405 1 Br pz 143 -.444405 2 Br pz - 15 -.194051 1 Br s 109 -.194051 2 Br s - 110 .175726 2 Br s 16 .175726 1 Br s - + 85 0.673510 1 Br d 0 179 0.673510 2 Br d 0 + 52 -0.511638 1 Br pz 146 0.511638 2 Br pz + 143 -0.444405 2 Br pz 49 0.444405 1 Br pz + 109 -0.194051 2 Br s 15 -0.194051 1 Br s + 110 0.175726 2 Br s 16 0.175726 1 Br s + Vector 54 Occ=0.000000D+00 E= 4.397152D-01 Symmetry=eg - MO Center= -1.1D-13, 5.0D-14, -4.5D-13, r^2= 7.7D+00 + MO Center= 2.5D-15, -2.9D-14, 4.2D-13, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 .892783 1 Br d 1 180 .892783 2 Br d 1 - 144 -.455347 2 Br px 50 .455347 1 Br px - 178 .414268 2 Br d -1 84 .414268 1 Br d -1 - 145 .211290 2 Br py 51 -.211290 1 Br py - + 86 0.948051 1 Br d 1 180 0.948051 2 Br d 1 + 144 -0.483535 2 Br px 50 0.483535 1 Br px + 178 0.264346 2 Br d -1 84 0.264346 1 Br d -1 + Vector 55 Occ=0.000000D+00 E= 4.397152D-01 Symmetry=eg - MO Center= -4.2D-15, -1.0D-14, -6.1D-13, r^2= 7.7D+00 + MO Center= -4.1D-14, -8.4D-14, -2.5D-12, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 178 .892783 2 Br d -1 84 .892783 1 Br d -1 - 145 .455347 2 Br py 51 -.455347 1 Br py - 86 -.414268 1 Br d 1 180 -.414268 2 Br d 1 - 144 .211290 2 Br px 50 -.211290 1 Br px - + 178 0.948051 2 Br d -1 84 0.948051 1 Br d -1 + 145 0.483535 2 Br py 51 -0.483535 1 Br py + 180 -0.264346 2 Br d 1 86 -0.264346 1 Br d 1 + Vector 56 Occ=0.000000D+00 E= 4.647726D-01 Symmetry=a2u - MO Center= 1.1D-14, 1.5D-14, 3.4D-11, r^2= 1.0D+01 + MO Center= -1.0D-13, -2.1D-13, -2.0D-12, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 3.681437 2 Br s 15 -3.681437 1 Br s - 52 2.461220 1 Br pz 146 2.461220 2 Br pz - 85 -1.383461 1 Br d 0 179 1.383461 2 Br d 0 - 16 -.529692 1 Br s 110 .529692 2 Br s - 143 .480007 2 Br pz 49 .480007 1 Br pz - + 15 3.681437 1 Br s 109 -3.681437 2 Br s + 146 -2.461220 2 Br pz 52 -2.461220 1 Br pz + 179 -1.383461 2 Br d 0 85 1.383461 1 Br d 0 + 110 -0.529692 2 Br s 16 0.529692 1 Br s + 49 -0.480007 1 Br pz 143 -0.480007 2 Br pz + Vector 57 Occ=0.000000D+00 E= 7.685227D-01 Symmetry=eu - MO Center= 7.1D-15, -2.5D-14, 9.7D-13, r^2= 6.1D+00 + MO Center= 4.5D-14, -2.1D-16, 2.9D-13, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 1.115032 1 Br py 142 1.115032 2 Br py - 45 -.992476 1 Br py 139 -.992476 2 Br py - 51 -.358415 1 Br py 145 -.358415 2 Br py - 47 -.324150 1 Br px 141 -.324150 2 Br px - 44 .288522 1 Br px 138 .288522 2 Br px - + 47 1.160830 1 Br px 141 1.160830 2 Br px + 44 -1.033239 1 Br px 138 -1.033239 2 Br px + 50 -0.373136 1 Br px 144 -0.373136 2 Br px + center of mass -------------- - x = .00000000 y = .00000000 z = .00000000 + x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ - 1274.535571092069 .000000000000 .000000000000 - .000000000000 1274.535571092069 .000000000000 - .000000000000 .000000000000 .000000000000 - + 1274.535571092069 0.000000000000 0.000000000000 + 0.000000000000 1274.535571092069 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Br 35 35.00 .00 .00 .01 .05 .20 .56 .80 .34 .94 1.04 .89 1.13 1.18 .84 .01 .00 .00 .02 .21 1.16 2.61 1.84 1.49 3.31 1.40 - 2.48 2.38 .06 .04 .65 3.01 4.54 1.74 .05 .01 .00 - 2 Br 35 35.00 .00 .00 .01 .05 .20 .56 .80 .34 .94 1.04 .89 1.13 1.18 .84 .01 .00 .00 .02 .21 1.16 2.61 1.84 1.49 3.31 1.40 - 2.48 2.38 .06 .04 .65 3.01 4.54 1.74 .05 .01 .00 - + 1 Br 35 35.00 0.00 0.00 0.01 0.05 0.20 0.56 0.80 0.34 0.94 1.04 0.89 1.13 1.18 0.84 0.01 0.00 0.00 0.02 0.21 1.16 2.61 1.84 1.49 3.31 1.40 + 2.48 2.38 0.06 0.04 0.65 3.01 4.54 1.74 0.05 0.01 0.00 + 2 Br 35 35.00 0.00 0.00 0.01 0.05 0.20 0.56 0.80 0.34 0.94 1.04 0.89 1.13 1.18 0.84 0.01 0.00 0.00 0.02 0.21 1.16 2.61 1.84 1.49 3.31 1.40 + 2.48 2.38 0.06 0.04 0.65 3.01 4.54 1.74 0.05 0.01 0.00 + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 .000000 .000000 70.000000 - - 1 1 0 0 .000000 .000000 .000000 - 1 0 1 0 .000000 .000000 .000000 - 1 0 0 1 .000000 .000000 .000000 - - 2 2 0 0 -28.150257 .000000 .000000 - 2 1 1 0 .000000 .000000 .000000 - 2 1 0 1 .000000 .000000 .000000 - 2 0 2 0 -28.150257 .000000 .000000 - 2 0 1 1 .000000 .000000 .000000 - 2 0 0 2 -22.413601 .000000 565.252229 - + 0 0 0 0 0.000000 0.000000 70.000000 - Parallel integral file used 204 records with 0 large values + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -28.150257 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -28.150257 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -22.413601 0.000000 565.252229 + + + Parallel integral file used 196 records with 0 large values step 1 +1 -5208.35450010 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 188 atoms = 2 closed shells = 35 open shells = 0 - charge = .00 + charge = 0.00 wavefunction = RHF - input vectors = ./br2.movecs - output vectors = ./br2.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs use symmetry = T symmetry adapt = T @@ -6474,7 +1990,7 @@ File balance: exchanges= 0 moved= 0 time= .0 Symmetry analysis of basis -------------------------- - + a1g 36 a1u 0 a2g 0 @@ -6485,29 +2001,26 @@ File balance: exchanges= 0 moved= 0 time= .0 b2u 8 eg 42 eu 42 - - - Forming initial guess at 220.8s - Read molecular orbitals from ./br2.movecs + Forming initial guess at 35.5s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a2u 2 a1g 3 a2u 4 a1g 5 a2u 6 a1g 7 eg 8 eg 9 eu 10 eu 11 a1g 12 a2u 13 a1g 14 a2u 15 eu @@ -6517,9 +2030,9 @@ File balance: exchanges= 0 moved= 0 time= .0 31 eu 32 eu 33 a1g 34 eg 35 eg 36 a2u 37 a1g 38 a2u 39 eu 40 eu 41 a1g 42 eg 43 eg 44 a2u 45 a1g - - Starting SCF solution at 223.7s + + Starting SCF solution at 35.6s @@ -6527,63 +2040,63 @@ File balance: exchanges= 0 moved= 0 time= .0 Quadratically convergent ROHF Convergence threshold : 1.000E-08 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- - Integral file = ./br2.aoints.00 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 26 Max. records in file = 42038 + Max. records in memory = 100 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 1.249D+06 #integrals = 8.528D+06 #direct = .0% #cached =100.0% + #quartets = 1.249D+06 #integrals = 8.528D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= .0 +File balance: exchanges= 2 moved= 3 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -5208.3562932301 4.32D-03 1.83D-03 197.2 - 2 -5208.3562943755 1.39D-05 4.49D-06 205.1 - 3 -5208.3562943755 6.77D-07 4.83D-07 213.6 - 4 -5208.3562943755 1.43D-10 4.77D-11 219.0 + 1 -5208.3562932293 4.32D-03 1.83D-03 36.9 + 2 -5208.3562943747 1.39D-05 4.49D-06 38.0 + 3 -5208.3562943747 6.76D-07 4.83D-07 39.4 + 4 -5208.3562943747 1.42D-10 4.77D-11 40.1 Final RHF results ------------------ - Total SCF energy = -5208.356294375513 - One-electron energy = -7676.337660020495 - Two-electron energy = 2251.360280155800 + Total SCF energy = -5208.356294374698 + One-electron energy = -7676.337660020594 + Two-electron energy = 2251.360280156714 Nuclear repulsion energy = 216.621085489181 - Time for solution = 29.8s + Time for solution = 5.9s + - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a2u 2 a1g 3 a2u 4 a1g 5 a2u 6 a1g 7 eg 8 eg 9 eu 10 eu 11 a1g 12 a2u 13 a1g 14 a2u 15 eu 16 eu 17 eg 18 eg 19 a1g 20 a2u 21 eu 22 eu 23 eg 24 eg 25 b2u - 26 b1u 27 b1g 28 b2g 29 a1g 30 a2u + 26 b1u 27 b2g 28 b1g 29 a1g 30 a2u 31 eu 32 eu 33 a1g 34 eg 35 eg 36 a2u 37 a1g 38 a2u 39 eu 40 eu 41 a1g 42 eg 43 eg 44 a2u 45 a1g - + Final eigenvalues ----------------- @@ -6618,351 +2131,337 @@ File balance: exchanges= 0 moved= 0 time= .0 28 -3.1685 29 -1.0572 30 -1.0191 - 31 -.4693 - 32 -.4693 - 33 -.4438 - 34 -.4412 - 35 -.4412 - 36 -.1248 - 37 .0314 - 38 .0431 - 39 .1175 - 40 .1175 - 41 .1339 - 42 .1388 - 43 .1388 - 44 .1607 - 45 .1707 - + 31 -0.4693 + 32 -0.4693 + 33 -0.4438 + 34 -0.4412 + 35 -0.4412 + 36 -0.1248 + 37 0.0314 + 38 0.0431 + 39 0.1175 + 40 0.1175 + 41 0.1339 + 42 0.1388 + 43 0.1388 + 44 0.1607 + 45 0.1707 + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 26 Occ=2.000000D+00 E=-3.168468D+00 Symmetry=b1u - MO Center= 2.7D-15, 9.9D-15, -2.2D-16, r^2= 2.4D+00 + MO Center= 5.9D-14, 4.0D-13, 2.2D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 .348226 1 Br d -2 162 -.348226 2 Br d -2 - 157 -.258576 2 Br d -2 63 .258576 1 Br d -2 - 73 .187007 1 Br d -2 167 -.187007 2 Br d -2 - - Vector 27 Occ=2.000000D+00 E=-3.168465D+00 Symmetry=b1g - MO Center= 7.0D-16, 2.3D-15, 2.2D-16, r^2= 2.4D+00 + 68 0.348226 1 Br d -2 162 -0.348226 2 Br d -2 + 63 0.258576 1 Br d -2 157 -0.258576 2 Br d -2 + 73 0.187007 1 Br d -2 167 -0.187007 2 Br d -2 + + Vector 27 Occ=2.000000D+00 E=-3.168465D+00 Symmetry=b2g + MO Center= -6.5D-14, 5.7D-14, -4.4D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 .348222 1 Br d 2 166 .348222 2 Br d 2 - 161 .258577 2 Br d 2 67 .258577 1 Br d 2 - 171 .187017 2 Br d 2 77 .187017 1 Br d 2 - - Vector 28 Occ=2.000000D+00 E=-3.168465D+00 Symmetry=b2g - MO Center= 6.1D-16, 2.8D-16, -3.3D-16, r^2= 2.4D+00 + 162 0.348222 2 Br d -2 68 0.348222 1 Br d -2 + 157 0.258577 2 Br d -2 63 0.258577 1 Br d -2 + 167 0.187017 2 Br d -2 73 0.187017 1 Br d -2 + + Vector 28 Occ=2.000000D+00 E=-3.168465D+00 Symmetry=b1g + MO Center= 3.0D-13, -4.0D-13, -2.2D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 .348222 1 Br d -2 162 .348222 2 Br d -2 - 157 .258577 2 Br d -2 63 .258577 1 Br d -2 - 167 .187017 2 Br d -2 73 .187017 1 Br d -2 - + 166 0.348222 2 Br d 2 72 0.348222 1 Br d 2 + 161 0.258577 2 Br d 2 67 0.258577 1 Br d 2 + 171 0.187017 2 Br d 2 77 0.187017 1 Br d 2 + Vector 29 Occ=2.000000D+00 E=-1.057202D+00 Symmetry=a1g - MO Center= 1.3D-18, -1.8D-16, -1.2D-14, r^2= 3.0D+00 + MO Center= 5.6D-15, -3.8D-15, 1.4D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 .507208 1 Br s 107 .507208 2 Br s - 106 -.341083 2 Br s 12 -.341083 1 Br s - 108 .336556 2 Br s 14 .336556 1 Br s - 11 -.182644 1 Br s 105 -.182644 2 Br s - + 107 0.507208 2 Br s 13 0.507208 1 Br s + 12 -0.341083 1 Br s 106 -0.341083 2 Br s + 14 0.336556 1 Br s 108 0.336556 2 Br s + 105 -0.182644 2 Br s 11 -0.182644 1 Br s + Vector 30 Occ=2.000000D+00 E=-1.019057D+00 Symmetry=a2u - MO Center= 2.1D-16, 7.4D-16, -1.3D-14, r^2= 3.4D+00 + MO Center= 1.2D-14, 9.3D-15, 1.5D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 .532721 2 Br s 13 -.532721 1 Br s - 106 -.352412 2 Br s 12 .352412 1 Br s - 14 -.337786 1 Br s 108 .337786 2 Br s - 105 -.188205 2 Br s 11 .188205 1 Br s - + 13 0.532721 1 Br s 107 -0.532721 2 Br s + 12 -0.352412 1 Br s 106 0.352412 2 Br s + 108 -0.337786 2 Br s 14 0.337786 1 Br s + 11 -0.188205 1 Br s 105 0.188205 2 Br s + Vector 31 Occ=2.000000D+00 E=-4.693498D-01 Symmetry=eu - MO Center= 5.3D-15, -8.4D-16, 4.2D-12, r^2= 3.6D+00 + MO Center= -1.1D-14, 5.0D-15, -6.1D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 .402198 1 Br px 138 .402198 2 Br px - 47 .345636 1 Br px 141 .345636 2 Br px - 38 -.151436 1 Br px 132 -.151436 2 Br px - + 45 0.397857 1 Br py 139 0.397857 2 Br py + 48 0.341907 1 Br py 142 0.341907 2 Br py + Vector 32 Occ=2.000000D+00 E=-4.693498D-01 Symmetry=eu - MO Center= -2.8D-17, 3.9D-16, 4.6D-15, r^2= 3.6D+00 + MO Center= 1.7D-14, -2.4D-15, -7.8D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 139 .402198 2 Br py 45 .402198 1 Br py - 48 .345636 1 Br py 142 .345636 2 Br py - 39 -.151436 1 Br py 133 -.151436 2 Br py - + 44 0.397857 1 Br px 138 0.397857 2 Br px + 47 0.341907 1 Br px 141 0.341907 2 Br px + Vector 33 Occ=2.000000D+00 E=-4.438204D-01 Symmetry=a1g - MO Center= 8.6D-15, -1.1D-15, 2.1D-13, r^2= 3.4D+00 + MO Center= -9.5D-15, 1.4D-14, -1.0D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 140 .364299 2 Br pz 46 -.364299 1 Br pz - 143 .350326 2 Br pz 49 -.350326 1 Br pz - + 140 0.364299 2 Br pz 46 -0.364299 1 Br pz + 49 -0.350326 1 Br pz 143 0.350326 2 Br pz + Vector 34 Occ=2.000000D+00 E=-4.412254D-01 Symmetry=eg - MO Center= -3.3D-16, 3.5D-16, 4.3D-13, r^2= 3.8D+00 + MO Center= -2.5D-15, 4.6D-15, 4.3D-15, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 139 .364941 2 Br py 45 -.364941 1 Br py - 142 .316139 2 Br py 48 -.316139 1 Br py - 44 .227847 1 Br px 138 -.227847 2 Br px - 47 .197378 1 Br px 141 -.197378 2 Br px - + 139 -0.423285 2 Br py 45 0.423285 1 Br py + 142 -0.366681 2 Br py 48 0.366681 1 Br py + 133 0.158858 2 Br py 39 -0.158858 1 Br py + Vector 35 Occ=2.000000D+00 E=-4.412254D-01 Symmetry=eg - MO Center= 8.1D-16, 4.9D-16, -4.6D-12, r^2= 3.8D+00 + MO Center= 2.3D-14, 1.7D-14, -1.1D-15, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 138 .364941 2 Br px 44 -.364941 1 Br px - 141 .316139 2 Br px 47 -.316139 1 Br px - 139 .227847 2 Br py 45 -.227847 1 Br py - 142 .197378 2 Br py 48 -.197378 1 Br py - + 138 0.423285 2 Br px 44 -0.423285 1 Br px + 141 0.366681 2 Br px 47 -0.366681 1 Br px + 132 -0.158858 2 Br px 38 0.158858 1 Br px + Vector 36 Occ=0.000000D+00 E=-1.247539D-01 Symmetry=a2u - MO Center= 1.5D-15, 8.1D-15, -1.1D-13, r^2= 4.6D+00 + MO Center= 6.8D-14, 3.9D-13, 2.7D-12, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 143 .430291 2 Br pz 49 .430291 1 Br pz - 140 .405821 2 Br pz 46 .405821 1 Br pz - 146 .165715 2 Br pz 52 .165715 1 Br pz - 134 -.156286 2 Br pz 40 -.156286 1 Br pz - + 49 0.430291 1 Br pz 143 0.430291 2 Br pz + 140 0.405821 2 Br pz 46 0.405821 1 Br pz + 146 0.165715 2 Br pz 52 0.165715 1 Br pz + 134 -0.156286 2 Br pz 40 -0.156286 1 Br pz + Vector 37 Occ=0.000000D+00 E= 3.136866D-02 Symmetry=a1g - MO Center= 1.6D-14, 3.9D-15, 1.0D-15, r^2= 2.2D+01 + MO Center= -1.5D-15, 1.4D-15, -2.5D-14, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.207052 1 Br s 110 1.207052 2 Br s - 109 -.868308 2 Br s 15 -.868308 1 Br s - + 110 1.207052 2 Br s 16 1.207052 1 Br s + 109 -0.868308 2 Br s 15 -0.868308 1 Br s + Vector 38 Occ=0.000000D+00 E= 4.314586D-02 Symmetry=a2u - MO Center= 1.5D-16, 6.2D-16, -4.1D-15, r^2= 2.9D+01 + MO Center= 8.5D-15, 7.8D-15, 6.2D-15, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 2.759820 1 Br s 110 -2.759820 2 Br s 15 -1.064985 1 Br s 109 1.064985 2 Br s - 146 -.265827 2 Br pz 52 -.265827 1 Br pz - + 52 -0.265827 1 Br pz 146 -0.265827 2 Br pz + Vector 39 Occ=0.000000D+00 E= 1.174507D-01 Symmetry=eu - MO Center= -1.3D-13, 9.3D-14, 2.3D-12, r^2= 1.3D+01 + MO Center= -5.9D-16, -2.2D-15, -2.7D-15, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 .584365 1 Br px 144 .584365 2 Br px - 51 -.428157 1 Br py 145 -.428157 2 Br py - 141 -.317496 2 Br px 47 -.317496 1 Br px - 48 .232626 1 Br py 142 .232626 2 Br py - + 51 0.721880 1 Br py 145 0.721880 2 Br py + 48 -0.392211 1 Br py 142 -0.392211 2 Br py + Vector 40 Occ=0.000000D+00 E= 1.174507D-01 Symmetry=eu - MO Center= -2.9D-17, -3.3D-17, 2.2D-16, r^2= 1.3D+01 + MO Center= 7.5D-16, 4.6D-17, -5.6D-16, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 .584365 1 Br py 145 .584365 2 Br py - 144 .428157 2 Br px 50 .428157 1 Br px - 48 -.317496 1 Br py 142 -.317496 2 Br py - 141 -.232626 2 Br px 47 -.232626 1 Br px - + 50 0.721880 1 Br px 144 0.721880 2 Br px + 141 -0.392211 2 Br px 47 -0.392211 1 Br px + Vector 41 Occ=0.000000D+00 E= 1.339059D-01 Symmetry=a1g - MO Center= 9.0D-14, -6.5D-14, -5.3D-15, r^2= 1.6D+01 + MO Center= 4.7D-15, -4.7D-15, -8.3D-13, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 1.165245 2 Br s 15 1.165245 1 Br s - 52 .974529 1 Br pz 146 -.974529 2 Br pz - 110 -.707804 2 Br s 16 -.707804 1 Br s - 49 -.382918 1 Br pz 143 .382918 2 Br pz - 14 -.161365 1 Br s 108 -.161365 2 Br s - + 15 1.165245 1 Br s 109 1.165245 2 Br s + 146 -0.974529 2 Br pz 52 0.974529 1 Br pz + 110 -0.707804 2 Br s 16 -0.707804 1 Br s + 49 -0.382918 1 Br pz 143 0.382918 2 Br pz + 108 -0.161365 2 Br s 14 -0.161365 1 Br s + Vector 42 Occ=0.000000D+00 E= 1.387683D-01 Symmetry=eg - MO Center= -2.4D-16, -2.2D-16, -3.9D-13, r^2= 1.6D+01 + MO Center= 1.1D-13, -1.3D-13, -4.4D-15, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 145 1.106979 2 Br py 51 -1.106979 1 Br py - 50 -.586899 1 Br px 144 .586899 2 Br px - 142 -.341136 2 Br py 48 .341136 1 Br py - 47 .180864 1 Br px 141 -.180864 2 Br px - + 51 0.979534 1 Br py 145 -0.979534 2 Br py + 144 0.781260 2 Br px 50 -0.781260 1 Br px + 48 -0.301861 1 Br py 142 0.301861 2 Br py + 141 -0.240759 2 Br px 47 0.240759 1 Br px + Vector 43 Occ=0.000000D+00 E= 1.387683D-01 Symmetry=eg - MO Center= 1.8D-16, -2.3D-16, -1.9D-12, r^2= 1.6D+01 + MO Center= -5.2D-14, -3.8D-14, 6.7D-16, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 144 1.106979 2 Br px 50 -1.106979 1 Br px - 145 -.586899 2 Br py 51 .586899 1 Br py - 141 -.341136 2 Br px 47 .341136 1 Br px - 142 .180864 2 Br py 48 -.180864 1 Br py - + 50 0.979534 1 Br px 144 -0.979534 2 Br px + 51 0.781260 1 Br py 145 -0.781260 2 Br py + 47 -0.301861 1 Br px 141 0.301861 2 Br px + 48 -0.240759 1 Br py 142 0.240759 2 Br py + Vector 44 Occ=0.000000D+00 E= 1.607302D-01 Symmetry=a2u - MO Center= 3.2D-17, 3.1D-16, -5.8D-15, r^2= 2.2D+01 + MO Center= 1.1D-14, 2.5D-15, 3.2D-14, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 146 3.464836 2 Br pz 52 3.464836 1 Br pz - 110 2.835100 2 Br s 16 -2.835100 1 Br s - 15 -2.171030 1 Br s 109 2.171030 2 Br s - 143 -.294334 2 Br pz 49 -.294334 1 Br pz - 179 .217285 2 Br d 0 85 -.217285 1 Br d 0 - + 52 3.464836 1 Br pz 146 3.464836 2 Br pz + 16 -2.835100 1 Br s 110 2.835100 2 Br s + 109 2.171030 2 Br s 15 -2.171030 1 Br s + 49 -0.294334 1 Br pz 143 -0.294334 2 Br pz + 179 0.217285 2 Br d 0 85 -0.217285 1 Br d 0 + Vector 45 Occ=0.000000D+00 E= 1.707032D-01 Symmetry=a1g - MO Center= 3.9D-14, -3.0D-14, -1.2D-14, r^2= 1.4D+01 + MO Center= 6.6D-15, -5.8D-15, 9.8D-14, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.132284 1 Br s 109 2.132284 2 Br s - 110 -1.292487 2 Br s 16 -1.292487 1 Br s - 108 -.922284 2 Br s 14 -.922284 1 Br s - 143 -.177476 2 Br pz 49 .177476 1 Br pz - 52 -.161531 1 Br pz 146 .161531 2 Br pz - + 109 2.132284 2 Br s 15 2.132284 1 Br s + 16 -1.292487 1 Br s 110 -1.292487 2 Br s + 14 -0.922284 1 Br s 108 -0.922284 2 Br s + 49 0.177476 1 Br pz 143 -0.177476 2 Br pz + 146 0.161531 2 Br pz 52 -0.161531 1 Br pz + Vector 46 Occ=0.000000D+00 E= 1.952360D-01 Symmetry=a2u - MO Center= 4.1D-16, 1.4D-15, -2.4D-14, r^2= 1.5D+01 + MO Center= 2.1D-14, 1.7D-14, 3.1D-14, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 -4.330097 2 Br s 15 4.330097 1 Br s - 110 1.627674 2 Br s 16 -1.627674 1 Br s - 52 -1.244670 1 Br pz 146 -1.244670 2 Br pz - 14 -.966834 1 Br s 108 .966834 2 Br s - 49 -.258380 1 Br pz 143 -.258380 2 Br pz - + 15 4.330097 1 Br s 109 -4.330097 2 Br s + 16 -1.627674 1 Br s 110 1.627674 2 Br s + 146 -1.244670 2 Br pz 52 -1.244670 1 Br pz + 108 0.966834 2 Br s 14 -0.966834 1 Br s + 143 -0.258380 2 Br pz 49 -0.258380 1 Br pz + Vector 47 Occ=0.000000D+00 E= 2.761268D-01 Symmetry=eu - MO Center= -1.7D-14, -4.1D-15, -2.4D-13, r^2= 5.4D+00 + MO Center= 1.0D-12, 1.8D-13, -2.4D-13, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 178 .485390 2 Br d -1 84 -.485390 1 Br d -1 - 180 -.301692 2 Br d 1 86 .301692 1 Br d 1 - + 180 0.560411 2 Br d 1 86 -0.560411 1 Br d 1 + Vector 48 Occ=0.000000D+00 E= 2.761268D-01 Symmetry=eu - MO Center= -6.4D-14, 4.5D-14, -2.2D-13, r^2= 5.4D+00 + MO Center= 3.4D-13, -1.1D-12, 1.7D-12, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 180 .485390 2 Br d 1 86 -.485390 1 Br d 1 - 84 -.301692 1 Br d -1 178 .301692 2 Br d -1 - + 84 0.560411 1 Br d -1 178 -0.560411 2 Br d -1 + Vector 49 Occ=0.000000D+00 E= 2.934623D-01 Symmetry=b1g - MO Center= 4.3D-15, -1.2D-14, 7.8D-16, r^2= 5.7D+00 + MO Center= -1.0D-14, -3.6D-13, 0.0D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 .662571 1 Br d 2 181 .662571 2 Br d 2 - + 87 0.662571 1 Br d 2 181 0.662571 2 Br d 2 + Vector 50 Occ=0.000000D+00 E= 2.934623D-01 Symmetry=b2g - MO Center= 4.3D-15, -1.0D-14, 4.4D-16, r^2= 5.7D+00 + MO Center= -2.4D-16, 4.6D-14, 4.4D-16, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 .662571 1 Br d -2 177 .662571 2 Br d -2 - + 83 0.662571 1 Br d -2 177 0.662571 2 Br d -2 + Vector 51 Occ=0.000000D+00 E= 3.516713D-01 Symmetry=b2u - MO Center= -6.9D-17, 1.1D-16, -5.6D-16, r^2= 6.2D+00 + MO Center= -4.0D-15, 4.3D-15, 3.3D-16, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 181 .736613 2 Br d 2 87 -.736613 1 Br d 2 - + 87 0.736613 1 Br d 2 181 -0.736613 2 Br d 2 + Vector 52 Occ=0.000000D+00 E= 3.516713D-01 Symmetry=b1u - MO Center= 1.8D-18, -2.2D-16, -3.3D-16, r^2= 6.2D+00 + MO Center= -1.8D-16, -6.8D-15, -5.6D-16, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 177 .736613 2 Br d -2 83 -.736613 1 Br d -2 - + 177 -0.736613 2 Br d -2 83 0.736613 1 Br d -2 + Vector 53 Occ=0.000000D+00 E= 3.758505D-01 Symmetry=a1g - MO Center= 6.9D-14, 2.2D-14, -3.4D-11, r^2= 7.1D+00 + MO Center= -1.4D-12, 1.2D-12, -4.9D-12, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 179 .678316 2 Br d 0 85 .678316 1 Br d 0 - 146 .518271 2 Br pz 52 -.518271 1 Br pz - 49 .449451 1 Br pz 143 -.449451 2 Br pz - 15 -.184823 1 Br s 109 -.184823 2 Br s - 108 -.183733 2 Br s 14 -.183733 1 Br s - + 85 0.678316 1 Br d 0 179 0.678316 2 Br d 0 + 52 -0.518271 1 Br pz 146 0.518271 2 Br pz + 143 -0.449451 2 Br pz 49 0.449451 1 Br pz + 109 -0.184823 2 Br s 15 -0.184823 1 Br s + 14 -0.183733 1 Br s 108 -0.183733 2 Br s + Vector 54 Occ=0.000000D+00 E= 4.407124D-01 Symmetry=eg - MO Center= -3.5D-15, -8.1D-15, -6.4D-13, r^2= 7.7D+00 + MO Center= 4.2D-15, -3.1D-14, 4.1D-13, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 178 .890863 2 Br d -1 84 .890863 1 Br d -1 - 145 .455765 2 Br py 51 -.455765 1 Br py - 86 -.432591 1 Br d 1 180 -.432591 2 Br d 1 - 144 .221314 2 Br px 50 -.221314 1 Br px - + 86 0.956375 1 Br d 1 180 0.956375 2 Br d 1 + 144 -0.489282 2 Br px 50 0.489282 1 Br px + 178 0.257135 2 Br d -1 84 0.257135 1 Br d -1 + Vector 55 Occ=0.000000D+00 E= 4.407124D-01 Symmetry=eg - MO Center= -1.1D-13, 5.2D-14, -5.0D-13, r^2= 7.7D+00 + MO Center= -4.7D-14, -1.1D-13, -2.5D-12, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 .890863 1 Br d 1 180 .890863 2 Br d 1 - 144 -.455765 2 Br px 50 .455765 1 Br px - 178 .432591 2 Br d -1 84 .432591 1 Br d -1 - 145 .221314 2 Br py 51 -.221314 1 Br py - + 178 0.956375 2 Br d -1 84 0.956375 1 Br d -1 + 145 0.489282 2 Br py 51 -0.489282 1 Br py + 180 -0.257135 2 Br d 1 86 -0.257135 1 Br d 1 + Vector 56 Occ=0.000000D+00 E= 4.649534D-01 Symmetry=a2u - MO Center= 1.0D-14, 1.5D-14, 3.4D-11, r^2= 1.0D+01 + MO Center= -1.1D-13, -2.1D-13, -2.1D-12, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 3.739382 2 Br s 15 -3.739382 1 Br s - 52 2.479879 1 Br pz 146 2.479879 2 Br pz - 85 -1.389849 1 Br d 0 179 1.389849 2 Br d 0 - 16 -.529549 1 Br s 110 .529549 2 Br s - 143 .500312 2 Br pz 49 .500312 1 Br pz - + 15 3.739382 1 Br s 109 -3.739382 2 Br s + 146 -2.479879 2 Br pz 52 -2.479879 1 Br pz + 179 -1.389849 2 Br d 0 85 1.389849 1 Br d 0 + 110 -0.529549 2 Br s 16 0.529549 1 Br s + 49 -0.500312 1 Br pz 143 -0.500312 2 Br pz + Vector 57 Occ=0.000000D+00 E= 7.685858D-01 Symmetry=eu - MO Center= 8.4D-15, -1.2D-14, 9.4D-13, r^2= 6.1D+00 + MO Center= 2.1D-16, 5.4D-16, 2.1D-13, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 .950424 1 Br py 142 .950424 2 Br py - 45 -.846283 1 Br py 139 -.846283 2 Br py - 47 -.666259 1 Br px 141 -.666259 2 Br px - 44 .593256 1 Br px 138 .593256 2 Br px - 51 -.305302 1 Br py 145 -.305302 2 Br py - + 48 1.159647 1 Br py 142 1.159647 2 Br py + 45 -1.032582 1 Br py 139 -1.032582 2 Br py + 51 -0.372510 1 Br py 145 -0.372510 2 Br py + center of mass -------------- - x = .00000000 y = .00000000 z = .00000000 + x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ - 1261.881134750704 .000000000000 .000000000000 - .000000000000 1261.881134750704 .000000000000 - .000000000000 .000000000000 .000000000000 - + 1261.881134750704 0.000000000000 0.000000000000 + 0.000000000000 1261.881134750704 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Br 35 35.00 .00 .00 .01 .05 .20 .56 .80 .34 .94 1.04 .89 1.13 1.18 .84 .01 .00 .00 .02 .21 1.16 2.61 1.84 1.49 3.31 1.40 - 2.48 2.38 .06 .04 .65 3.01 4.54 1.74 .05 .01 .00 - 2 Br 35 35.00 .00 .00 .01 .05 .20 .56 .80 .34 .94 1.04 .89 1.13 1.18 .84 .01 .00 .00 .02 .21 1.16 2.61 1.84 1.49 3.31 1.40 - 2.48 2.38 .06 .04 .65 3.01 4.54 1.74 .05 .01 .00 - + 1 Br 35 35.00 0.00 0.00 0.01 0.05 0.20 0.56 0.80 0.34 0.94 1.04 0.89 1.13 1.18 0.84 0.01 0.00 0.00 0.02 0.21 1.16 2.61 1.84 1.49 3.31 1.40 + 2.48 2.38 0.06 0.04 0.65 3.01 4.54 1.74 0.05 0.01 0.00 + 2 Br 35 35.00 0.00 0.00 0.01 0.05 0.20 0.56 0.80 0.34 0.94 1.04 0.89 1.13 1.18 0.84 0.01 0.00 0.00 0.02 0.21 1.16 2.61 1.84 1.49 3.31 1.40 + 2.48 2.38 0.06 0.04 0.65 3.01 4.54 1.74 0.05 0.01 0.00 + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 .000000 .000000 70.000000 - - 1 1 0 0 .000000 .000000 .000000 - 1 0 1 0 .000000 .000000 .000000 - 1 0 0 1 .000000 .000000 .000000 - - 2 2 0 0 -28.144553 .000000 .000000 - 2 1 1 0 .000000 .000000 .000000 - 2 1 0 1 .000000 .000000 .000000 - 2 0 2 0 -28.144553 .000000 .000000 - 2 0 1 1 .000000 .000000 .000000 - 2 0 0 2 -22.430917 .000000 559.640029 - + 0 0 0 0 0.000000 0.000000 70.000000 - Parallel integral file used 204 records with 0 large values + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 - step 1 -1 -5208.35629438 + 2 2 0 0 -28.144553 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -28.144553 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -22.430917 0.000000 559.640029 + + + Parallel integral file used 196 records with 0 large values + + step 1 -1 -5208.35629437 NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 188 atoms = 2 closed shells = 35 open shells = 0 - charge = .00 + charge = 0.00 wavefunction = RHF - input vectors = ./br2.movecs - output vectors = ./br2.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs use symmetry = T symmetry adapt = T @@ -6976,7 +2475,7 @@ File balance: exchanges= 0 moved= 0 time= .0 Symmetry analysis of basis -------------------------- - + a1g 36 a1u 0 a2g 0 @@ -6987,29 +2486,26 @@ File balance: exchanges= 0 moved= 0 time= .0 b2u 8 eg 42 eu 42 - - - Forming initial guess at 264.9s - Read molecular orbitals from ./br2.movecs + Forming initial guess at 42.4s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a2u 2 a1g 3 a2u 4 a1g 5 a2u 6 a1g 7 eg 8 eg 9 eu 10 eu 11 a1g 12 a2u 13 a1g 14 a2u 15 eu @@ -7019,9 +2515,9 @@ File balance: exchanges= 0 moved= 0 time= .0 31 eu 32 eu 33 a1g 34 eg 35 eg 36 a2u 37 a1g 38 a2u 39 eu 40 eu 41 a1g 42 eg 43 eg 44 a2u 45 a1g - - Starting SCF solution at 267.9s + + Starting SCF solution at 42.5s @@ -7029,63 +2525,63 @@ File balance: exchanges= 0 moved= 0 time= .0 Quadratically convergent ROHF Convergence threshold : 1.000E-08 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- - Integral file = ./br2.aoints.00 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 26 Max. records in file = 42038 + Max. records in memory = 100 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 1.249D+06 #integrals = 8.543D+06 #direct = .0% #cached =100.0% + #quartets = 1.249D+06 #integrals = 8.543D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= .0 +File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -5208.3571908819 8.68D-03 3.67D-03 235.7 - 2 -5208.3571955131 2.81D-05 9.09D-06 243.6 - 3 -5208.3571955132 7.52D-07 5.06D-07 251.9 - 4 -5208.3571955132 2.49D-10 1.00D-10 257.4 + 1 -5208.3571908793 8.68D-03 3.67D-03 43.6 + 2 -5208.3571955105 2.81D-05 9.09D-06 44.7 + 3 -5208.3571955106 7.51D-07 5.05D-07 46.0 + 4 -5208.3571955106 2.49D-10 1.00D-10 46.8 Final RHF results ------------------ - Total SCF energy = -5208.357195513189 - One-electron energy = -7677.428289677005 - Two-electron energy = 2251.906923671465 + Total SCF energy = -5208.357195510585 + One-electron energy = -7677.428289675771 + Two-electron energy = 2251.906923672836 Nuclear repulsion energy = 217.164170492350 - Time for solution = 29.8s + Time for solution = 5.8s + - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a2u 2 a1g 3 a2u 4 a1g 5 a2u 6 a1g 7 eg 8 eg 9 eu 10 eu 11 a1g 12 a2u 13 a1g 14 a2u 15 eu 16 eu 17 eg 18 eg 19 a1g 20 a2u - 21 eu 22 eu 23 eg 24 eg 25 b2u - 26 b1u 27 b1g 28 b2g 29 a1g 30 a2u + 21 eu 22 eu 23 eg 24 eg 25 b1u + 26 b2u 27 b2g 28 b1g 29 a1g 30 a2u 31 eu 32 eu 33 a1g 34 eg 35 eg 36 a2u 37 a1g 38 a2u 39 eu 40 eu 41 a1g 42 eg 43 eg 44 a2u 45 a1g - + Final eigenvalues ----------------- @@ -7120,348 +2616,345 @@ File balance: exchanges= 0 moved= 0 time= .0 28 -3.1684 29 -1.0575 30 -1.0188 - 31 -.4695 - 32 -.4695 - 33 -.4446 - 34 -.4410 - 35 -.4410 - 36 -.1239 - 37 .0314 - 38 .0432 - 39 .1175 - 40 .1175 - 41 .1338 - 42 .1388 - 43 .1388 - 44 .1608 - 45 .1707 - + 31 -0.4695 + 32 -0.4695 + 33 -0.4446 + 34 -0.4410 + 35 -0.4410 + 36 -0.1239 + 37 0.0314 + 38 0.0432 + 39 0.1175 + 40 0.1175 + 41 0.1338 + 42 0.1388 + 43 0.1388 + 44 0.1608 + 45 0.1707 + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 26 Occ=2.000000D+00 E=-3.168402D+00 Symmetry=b1u - MO Center= 2.6D-18, 3.2D-17, -2.2D-16, r^2= 2.3D+00 + + Vector 26 Occ=2.000000D+00 E=-3.168402D+00 Symmetry=b2u + MO Center= 1.9D-13, -1.1D-13, 5.6D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 .348225 1 Br d -2 162 -.348225 2 Br d -2 - 157 -.258576 2 Br d -2 63 .258576 1 Br d -2 - 73 .187008 1 Br d -2 167 -.187008 2 Br d -2 - - Vector 27 Occ=2.000000D+00 E=-3.168399D+00 Symmetry=b1g - MO Center= 7.2D-16, 2.4D-15, 2.2D-16, r^2= 2.3D+00 + 72 0.348225 1 Br d 2 166 -0.348225 2 Br d 2 + 67 0.258576 1 Br d 2 161 -0.258576 2 Br d 2 + 77 0.187008 1 Br d 2 171 -0.187008 2 Br d 2 + + Vector 27 Occ=2.000000D+00 E=-3.168399D+00 Symmetry=b2g + MO Center= -4.8D-14, 6.3D-14, 0.0D+00, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 .348222 1 Br d 2 166 .348222 2 Br d 2 - 161 .258577 2 Br d 2 67 .258577 1 Br d 2 - 171 .187018 2 Br d 2 77 .187018 1 Br d 2 - - Vector 28 Occ=2.000000D+00 E=-3.168399D+00 Symmetry=b2g - MO Center= 5.4D-16, 2.7D-16, 2.2D-16, r^2= 2.3D+00 + 68 0.348222 1 Br d -2 162 0.348222 2 Br d -2 + 157 0.258577 2 Br d -2 63 0.258577 1 Br d -2 + 73 0.187018 1 Br d -2 167 0.187018 2 Br d -2 + + Vector 28 Occ=2.000000D+00 E=-3.168399D+00 Symmetry=b1g + MO Center= 2.6D-13, -2.9D-13, -2.2D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 .348222 1 Br d -2 162 .348222 2 Br d -2 - 157 .258577 2 Br d -2 63 .258577 1 Br d -2 - 167 .187018 2 Br d -2 73 .187018 1 Br d -2 - + 166 0.348222 2 Br d 2 72 0.348222 1 Br d 2 + 161 0.258577 2 Br d 2 67 0.258577 1 Br d 2 + 171 0.187018 2 Br d 2 77 0.187018 1 Br d 2 + Vector 29 Occ=2.000000D+00 E=-1.057500D+00 Symmetry=a1g - MO Center= 1.1D-18, -1.9D-16, -1.1D-14, r^2= 3.0D+00 + MO Center= 5.7D-15, -3.8D-15, 1.4D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 .506989 1 Br s 107 .506989 2 Br s - 106 -.340989 2 Br s 12 -.340989 1 Br s - 108 .336539 2 Br s 14 .336539 1 Br s - 11 -.182590 1 Br s 105 -.182590 2 Br s - + 107 0.506989 2 Br s 13 0.506989 1 Br s + 12 -0.340989 1 Br s 106 -0.340989 2 Br s + 14 0.336539 1 Br s 108 0.336539 2 Br s + 105 -0.182590 2 Br s 11 -0.182590 1 Br s + Vector 30 Occ=2.000000D+00 E=-1.018834D+00 Symmetry=a2u - MO Center= 1.5D-16, 7.1D-16, -1.5D-14, r^2= 3.4D+00 + MO Center= 1.2D-14, 9.3D-15, 1.3D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 .532760 2 Br s 13 -.532760 1 Br s - 12 .352438 1 Br s 106 -.352438 2 Br s - 14 -.337852 1 Br s 108 .337852 2 Br s - 105 -.188219 2 Br s 11 .188219 1 Br s - + 13 0.532760 1 Br s 107 -0.532760 2 Br s + 12 -0.352438 1 Br s 106 0.352438 2 Br s + 108 -0.337852 2 Br s 14 0.337852 1 Br s + 11 -0.188219 1 Br s 105 0.188219 2 Br s + Vector 31 Occ=2.000000D+00 E=-4.695140D-01 Symmetry=eu - MO Center= 2.0D-16, 1.1D-16, 1.4D-15, r^2= 3.6D+00 + MO Center= 1.7D-14, -2.2D-15, -8.9D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 .401385 1 Br px 138 .401385 2 Br px - 141 .344938 2 Br px 47 .344938 1 Br px - 132 -.151136 2 Br px 38 -.151136 1 Br px - + 44 0.397697 1 Br px 138 0.397697 2 Br px + 47 0.341768 1 Br px 141 0.341768 2 Br px + Vector 32 Occ=2.000000D+00 E=-4.695140D-01 Symmetry=eu - MO Center= -4.6D-17, 4.1D-16, 4.9D-15, r^2= 3.6D+00 + MO Center= -1.0D-14, 5.1D-15, -5.8D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 139 .401385 2 Br py 45 .401385 1 Br py - 48 .344938 1 Br py 142 .344938 2 Br py - 39 -.151136 1 Br py 133 -.151136 2 Br py - + 139 0.397697 2 Br py 45 0.397697 1 Br py + 48 0.341768 1 Br py 142 0.341768 2 Br py + Vector 33 Occ=2.000000D+00 E=-4.445933D-01 Symmetry=a1g - MO Center= 1.6D-16, 2.1D-16, 7.1D-15, r^2= 3.4D+00 + MO Center= -8.3D-15, 1.3D-14, -1.1D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 140 .364448 2 Br pz 46 -.364448 1 Br pz - 143 .349996 2 Br pz 49 -.349996 1 Br pz - + 140 0.364448 2 Br pz 46 -0.364448 1 Br pz + 143 0.349996 2 Br pz 49 -0.349996 1 Br pz + Vector 34 Occ=2.000000D+00 E=-4.410174D-01 Symmetry=eg - MO Center= 8.6D-16, 5.4D-16, -1.7D-15, r^2= 3.8D+00 + MO Center= -1.9D-15, 4.7D-15, 4.9D-15, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 -.325319 1 Br px 138 .325319 2 Br px - 47 -.281903 1 Br px 141 .281903 2 Br px - 139 .281616 2 Br py 45 -.281616 1 Br py - 48 -.244033 1 Br py 142 .244033 2 Br py - + 45 -0.425134 1 Br py 139 0.425134 2 Br py + 142 0.368398 2 Br py 48 -0.368398 1 Br py + 133 -0.159555 2 Br py 39 0.159555 1 Br py + Vector 35 Occ=2.000000D+00 E=-4.410174D-01 Symmetry=eg - MO Center= -3.2D-16, 3.6D-16, -5.1D-15, r^2= 3.8D+00 + MO Center= 2.3D-14, 1.7D-14, -4.4D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -.325319 1 Br py 139 .325319 2 Br py - 48 -.281903 1 Br py 142 .281903 2 Br py - 44 .281616 1 Br px 138 -.281616 2 Br px - 47 .244033 1 Br px 141 -.244033 2 Br px - + 44 -0.425134 1 Br px 138 0.425134 2 Br px + 47 -0.368398 1 Br px 141 0.368398 2 Br px + 38 0.159555 1 Br px 132 -0.159555 2 Br px + Vector 36 Occ=0.000000D+00 E=-1.239035D-01 Symmetry=a2u - MO Center= 1.9D-15, 8.8D-15, -1.2D-13, r^2= 4.6D+00 + MO Center= 1.1D-13, 9.7D-14, 1.1D-13, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 143 .430758 2 Br pz 49 .430758 1 Br pz - 46 .405850 1 Br pz 140 .405850 2 Br pz - 52 .167220 1 Br pz 146 .167220 2 Br pz - 40 -.156285 1 Br pz 134 -.156285 2 Br pz - + 143 0.430758 2 Br pz 49 0.430758 1 Br pz + 46 0.405850 1 Br pz 140 0.405850 2 Br pz + 52 0.167220 1 Br pz 146 0.167220 2 Br pz + 134 -0.156285 2 Br pz 40 -0.156285 1 Br pz + Vector 37 Occ=0.000000D+00 E= 3.137901D-02 Symmetry=a1g - MO Center= -8.8D-19, 4.4D-17, 2.1D-15, r^2= 2.2D+01 + MO Center= -1.6D-15, 1.4D-15, -1.0D-15, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.206895 1 Br s 110 1.206895 2 Br s - 109 -.868421 2 Br s 15 -.868421 1 Br s - + 110 1.206895 2 Br s 16 1.206895 1 Br s + 15 -0.868421 1 Br s 109 -0.868421 2 Br s + Vector 38 Occ=0.000000D+00 E= 4.316696D-02 Symmetry=a2u - MO Center= 1.5D-16, 6.3D-16, -1.2D-14, r^2= 2.9D+01 + MO Center= 8.5D-15, 7.4D-15, 1.2D-14, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 110 2.765686 2 Br s 16 -2.765686 1 Br s - 109 -1.063975 2 Br s 15 1.063975 1 Br s - 146 .267649 2 Br pz 52 .267649 1 Br pz - + 16 -2.765686 1 Br s 110 2.765686 2 Br s + 15 1.063975 1 Br s 109 -1.063975 2 Br s + 52 0.267649 1 Br pz 146 0.267649 2 Br pz + Vector 39 Occ=0.000000D+00 E= 1.174857D-01 Symmetry=eu - MO Center= 3.7D-17, -2.0D-16, -3.1D-15, r^2= 1.3D+01 + MO Center= -4.6D-16, -1.0D-15, -1.7D-15, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 145 .715769 2 Br py 51 .715769 1 Br py - 48 -.389081 1 Br py 142 -.389081 2 Br py - + 51 0.720655 1 Br py 145 0.720655 2 Br py + 48 -0.391737 1 Br py 142 -0.391737 2 Br py + Vector 40 Occ=0.000000D+00 E= 1.174857D-01 Symmetry=eu - MO Center= 4.0D-17, 7.7D-18, 0.0D+00, r^2= 1.3D+01 + MO Center= 7.4D-16, 1.7D-17, -2.2D-16, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 144 .715769 2 Br px 50 .715769 1 Br px - 141 -.389081 2 Br px 47 -.389081 1 Br px - + 50 0.720655 1 Br px 144 0.720655 2 Br px + 47 -0.391737 1 Br px 141 -0.391737 2 Br px + Vector 41 Occ=0.000000D+00 E= 1.338410D-01 Symmetry=a1g - MO Center= 1.0D-18, -3.8D-17, -6.7D-15, r^2= 1.6D+01 + MO Center= 4.8D-15, -4.9D-15, 9.3D-15, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 1.161601 2 Br s 15 1.161601 1 Br s - 52 .976544 1 Br pz 146 -.976544 2 Br pz - 110 -.705638 2 Br s 16 -.705638 1 Br s - 143 .382497 2 Br pz 49 -.382497 1 Br pz - 14 -.159099 1 Br s 108 -.159099 2 Br s - + 15 1.161601 1 Br s 109 1.161601 2 Br s + 146 -0.976544 2 Br pz 52 0.976544 1 Br pz + 16 -0.705638 1 Br s 110 -0.705638 2 Br s + 143 0.382497 2 Br pz 49 -0.382497 1 Br pz + 108 -0.159099 2 Br s 14 -0.159099 1 Br s + Vector 42 Occ=0.000000D+00 E= 1.387767D-01 Symmetry=eg - MO Center= -2.0D-16, -2.5D-16, 4.9D-15, r^2= 1.6D+01 + MO Center= -2.3D-15, -1.8D-15, -4.7D-15, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 -1.175611 1 Br py 145 1.175611 2 Br py - 144 .439544 2 Br px 50 -.439544 1 Br px - 48 .361480 1 Br py 142 -.361480 2 Br py - + 145 1.248085 2 Br py 51 -1.248085 1 Br py + 142 -0.383765 2 Br py 48 0.383765 1 Br py + Vector 43 Occ=0.000000D+00 E= 1.387767D-01 Symmetry=eg - MO Center= 1.8D-16, -2.3D-16, 1.8D-15, r^2= 1.6D+01 + MO Center= -5.9D-15, -6.2D-15, -1.6D-15, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.175611 1 Br px 144 -1.175611 2 Br px - 51 -.439544 1 Br py 145 .439544 2 Br py - 47 -.361480 1 Br px 141 .361480 2 Br px - + 50 1.248085 1 Br px 144 -1.248085 2 Br px + 141 0.383765 2 Br px 47 -0.383765 1 Br px + Vector 44 Occ=0.000000D+00 E= 1.607503D-01 Symmetry=a2u - MO Center= 2.8D-17, 3.2D-16, -1.0D-14, r^2= 2.2D+01 + MO Center= 5.1D-15, 4.5D-15, 1.8D-15, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 146 3.480985 2 Br pz 52 3.480985 1 Br pz - 110 2.839892 2 Br s 16 -2.839892 1 Br s - 15 -2.209278 1 Br s 109 2.209278 2 Br s - 143 -.292500 2 Br pz 49 -.292500 1 Br pz - 179 .218558 2 Br d 0 85 -.218558 1 Br d 0 - + 52 3.480985 1 Br pz 146 3.480985 2 Br pz + 16 -2.839892 1 Br s 110 2.839892 2 Br s + 109 2.209278 2 Br s 15 -2.209278 1 Br s + 49 -0.292500 1 Br pz 143 -0.292500 2 Br pz + 179 0.218558 2 Br d 0 85 -0.218558 1 Br d 0 + Vector 45 Occ=0.000000D+00 E= 1.707112D-01 Symmetry=a1g - MO Center= -1.6D-17, -1.6D-16, -8.2D-15, r^2= 1.4D+01 + MO Center= 6.6D-15, -5.7D-15, 1.8D-14, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 2.134119 1 Br s 109 2.134119 2 Br s 16 -1.293429 1 Br s 110 -1.293429 2 Br s - 108 -.923348 2 Br s 14 -.923348 1 Br s - 49 .175592 1 Br pz 143 -.175592 2 Br pz - 146 .159132 2 Br pz 52 -.159132 1 Br pz - + 14 -0.923348 1 Br s 108 -0.923348 2 Br s + 49 0.175592 1 Br pz 143 -0.175592 2 Br pz + 52 -0.159132 1 Br pz 146 0.159132 2 Br pz + Vector 46 Occ=0.000000D+00 E= 1.952660D-01 Symmetry=a2u - MO Center= 4.1D-16, 1.4D-15, -2.4D-14, r^2= 1.5D+01 + MO Center= 2.1D-14, 1.7D-14, 2.4D-14, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 4.349509 1 Br s 109 -4.349509 2 Br s 16 -1.630601 1 Br s 110 1.630601 2 Br s - 146 -1.250258 2 Br pz 52 -1.250258 1 Br pz - 14 -.965139 1 Br s 108 .965139 2 Br s - 49 -.262533 1 Br pz 143 -.262533 2 Br pz - + 52 -1.250258 1 Br pz 146 -1.250258 2 Br pz + 14 -0.965139 1 Br s 108 0.965139 2 Br s + 143 -0.262533 2 Br pz 49 -0.262533 1 Br pz + Vector 47 Occ=0.000000D+00 E= 2.762576D-01 Symmetry=eu - MO Center= -9.2D-15, 3.5D-14, -3.0D-14, r^2= 5.4D+00 + MO Center= -2.1D-13, -6.2D-13, 2.3D-12, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 .564297 1 Br d -1 178 -.564297 2 Br d -1 - + 84 0.564092 1 Br d -1 178 -0.564092 2 Br d -1 + Vector 48 Occ=0.000000D+00 E= 2.762576D-01 Symmetry=eu - MO Center= -6.4D-14, 4.2D-15, -4.3D-13, r^2= 5.4D+00 + MO Center= 1.6D-12, -2.6D-13, -7.8D-13, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 180 .564297 2 Br d 1 86 -.564297 1 Br d 1 - + 180 0.564092 2 Br d 1 86 -0.564092 1 Br d 1 + Vector 49 Occ=0.000000D+00 E= 2.933129D-01 Symmetry=b1g - MO Center= 8.6D-15, -1.2D-14, 5.6D-16, r^2= 5.7D+00 + MO Center= -1.1D-14, -3.7D-13, 0.0D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 .662120 1 Br d 2 181 .662120 2 Br d 2 - + 87 0.662120 1 Br d 2 181 0.662120 2 Br d 2 + Vector 50 Occ=0.000000D+00 E= 2.933129D-01 Symmetry=b2g - MO Center= 5.6D-15, -1.2D-14, 4.4D-16, r^2= 5.7D+00 + MO Center= -2.7D-16, 4.7D-14, 4.4D-16, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 .662120 1 Br d -2 177 .662120 2 Br d -2 - + 83 0.662120 1 Br d -2 177 0.662120 2 Br d -2 + Vector 51 Occ=0.000000D+00 E= 3.519128D-01 Symmetry=b2u - MO Center= -6.7D-17, 1.2D-16, -4.4D-16, r^2= 6.2D+00 + MO Center= -4.0D-15, 4.1D-15, 4.4D-16, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 181 .737202 2 Br d 2 87 -.737202 1 Br d 2 - + 87 0.737202 1 Br d 2 181 -0.737202 2 Br d 2 + Vector 52 Occ=0.000000D+00 E= 3.519128D-01 Symmetry=b1u - MO Center= 2.9D-18, -2.2D-16, -3.3D-16, r^2= 6.2D+00 + MO Center= -2.6D-16, -6.9D-15, -5.6D-16, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 177 .737202 2 Br d -2 83 -.737202 1 Br d -2 - + 177 0.737202 2 Br d -2 83 -0.737202 1 Br d -2 + Vector 53 Occ=0.000000D+00 E= 3.764744D-01 Symmetry=a1g - MO Center= 6.4D-14, 2.7D-15, 5.6D-14, r^2= 7.1D+00 + MO Center= -1.4D-12, 1.2D-12, -4.8D-12, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 179 .680758 2 Br d 0 85 .680758 1 Br d 0 - 146 .521601 2 Br pz 52 -.521601 1 Br pz - 49 .451933 1 Br pz 143 -.451933 2 Br pz - 14 -.189862 1 Br s 108 -.189862 2 Br s - 15 -.180190 1 Br s 109 -.180190 2 Br s - + 85 0.680758 1 Br d 0 179 0.680758 2 Br d 0 + 52 -0.521601 1 Br pz 146 0.521601 2 Br pz + 143 -0.451933 2 Br pz 49 0.451933 1 Br pz + 14 -0.189862 1 Br s 108 -0.189862 2 Br s + 109 -0.180190 2 Br s 15 -0.180190 1 Br s + Vector 54 Occ=0.000000D+00 E= 4.412110D-01 Symmetry=eg - MO Center= -1.2D-13, 1.5D-14, -2.7D-13, r^2= 7.7D+00 + MO Center= -1.8D-14, 7.4D-15, -2.4D-12, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 .983753 1 Br d 1 180 .983753 2 Br d 1 - 144 -.504051 2 Br px 50 .504051 1 Br px - + 178 0.932490 2 Br d -1 84 0.932490 1 Br d -1 + 145 0.477785 2 Br py 51 -0.477785 1 Br py + 180 -0.342599 2 Br d 1 86 -0.342599 1 Br d 1 + 50 -0.175539 1 Br px 144 0.175539 2 Br px + Vector 55 Occ=0.000000D+00 E= 4.412110D-01 Symmetry=eg - MO Center= 3.8D-15, 3.0D-14, -8.3D-13, r^2= 7.7D+00 + MO Center= -8.7D-15, -2.4D-14, 3.5D-13, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 178 .983753 2 Br d -1 84 .983753 1 Br d -1 - 145 .504051 2 Br py 51 -.504051 1 Br py - + 86 0.932490 1 Br d 1 180 0.932490 2 Br d 1 + 144 -0.477785 2 Br px 50 0.477785 1 Br px + 178 0.342599 2 Br d -1 84 0.342599 1 Br d -1 + 145 0.175539 2 Br py 51 -0.175539 1 Br py + Vector 56 Occ=0.000000D+00 E= 4.650479D-01 Symmetry=a2u - MO Center= 1.0D-14, 1.4D-14, 3.9D-14, r^2= 1.0D+01 + MO Center= -1.1D-13, -2.1D-13, -2.2D-12, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 3.768697 2 Br s 15 -3.768697 1 Br s - 52 2.489262 1 Br pz 146 2.489262 2 Br pz - 85 -1.393048 1 Br d 0 179 1.393048 2 Br d 0 - 16 -.529457 1 Br s 110 .529457 2 Br s - 143 .510590 2 Br pz 49 .510590 1 Br pz - + 15 3.768697 1 Br s 109 -3.768697 2 Br s + 146 -2.489262 2 Br pz 52 -2.489262 1 Br pz + 179 -1.393048 2 Br d 0 85 1.393048 1 Br d 0 + 110 -0.529457 2 Br s 16 0.529457 1 Br s + 49 -0.510590 1 Br pz 143 -0.510590 2 Br pz + Vector 57 Occ=0.000000D+00 E= 7.686212D-01 Symmetry=eu - MO Center= -2.9D-16, 1.0D-16, 9.1D-13, r^2= 6.1D+00 + MO Center= 6.6D-15, -8.3D-15, 2.9D-13, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 1.145468 1 Br py 142 1.145468 2 Br py - 45 -1.020154 1 Br py 139 -1.020154 2 Br py - 51 -.367834 1 Br py 145 -.367834 2 Br py - 141 .185778 2 Br px 47 .185778 1 Br px - 138 -.165454 2 Br px 44 -.165454 1 Br px - + 48 1.148521 1 Br py 142 1.148521 2 Br py + 45 -1.022873 1 Br py 139 -1.022873 2 Br py + 51 -0.368815 1 Br py 145 -0.368815 2 Br py + 47 -0.165859 1 Br px 141 -0.165859 2 Br px + center of mass -------------- - x = .00000000 y = .00000000 z = .00000000 + x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ - 1255.577592070020 .000000000000 .000000000000 - .000000000000 1255.577592070020 .000000000000 - .000000000000 .000000000000 .000000000000 - + 1255.577592070020 0.000000000000 0.000000000000 + 0.000000000000 1255.577592070020 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Br 35 35.00 .00 .00 .01 .05 .20 .56 .80 .34 .94 1.04 .89 1.13 1.18 .84 .01 .00 .00 .02 .21 1.16 2.61 1.84 1.49 3.31 1.40 - 2.48 2.38 .06 .04 .65 3.01 4.54 1.74 .05 .01 .00 - 2 Br 35 35.00 .00 .00 .01 .05 .20 .56 .80 .34 .94 1.04 .89 1.13 1.18 .84 .01 .00 .00 .02 .21 1.16 2.61 1.84 1.49 3.31 1.40 - 2.48 2.38 .06 .04 .65 3.01 4.54 1.74 .05 .01 .00 - + 1 Br 35 35.00 0.00 0.00 0.01 0.05 0.20 0.56 0.80 0.34 0.94 1.04 0.89 1.13 1.18 0.84 0.01 0.00 0.00 0.02 0.21 1.16 2.61 1.84 1.49 3.31 1.40 + 2.48 2.38 0.06 0.04 0.65 3.01 4.54 1.74 0.05 0.01 0.00 + 2 Br 35 35.00 0.00 0.00 0.01 0.05 0.20 0.56 0.80 0.34 0.94 1.04 0.89 1.13 1.18 0.84 0.01 0.00 0.00 0.02 0.21 1.16 2.61 1.84 1.49 3.31 1.40 + 2.48 2.38 0.06 0.04 0.65 3.01 4.54 1.74 0.05 0.01 0.00 + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 .000000 .000000 70.000000 - - 1 1 0 0 .000000 .000000 .000000 - 1 0 1 0 .000000 .000000 .000000 - 1 0 0 1 .000000 .000000 .000000 - - 2 2 0 0 -28.141651 .000000 .000000 - 2 1 1 0 .000000 .000000 .000000 - 2 1 0 1 .000000 .000000 .000000 - 2 0 2 0 -28.141651 .000000 .000000 - 2 0 1 1 .000000 .000000 .000000 - 2 0 0 2 -22.439758 .000000 556.844429 - + 0 0 0 0 0.000000 0.000000 70.000000 - Parallel integral file used 203 records with 0 large values + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -28.141651 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -28.141651 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -22.439758 0.000000 556.844429 + + + Parallel integral file used 198 records with 0 large values step 1 -2 -5208.35719551 - gradient .089715 (3pt was .089714) + gradient 0.089715 (3pt was 0.089714) SCF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 br .000000 .000000 2.834589 .000000 .000000 .063438 - 2 br .000000 .000000 -2.834589 .000000 .000000 -.063438 - - + 1 br 0.000000 0.000000 2.834589 0.000000 0.000000 0.063438 + 2 br 0.000000 0.000000 -2.834589 0.000000 0.000000 -0.063438 + + Deleting state for scf with suffix numg - ./br2.movecs - + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs + + + Task times cpu: 26.6s wall: 27.2s + - Task times cpu: 155.7s wall: 179.1s - - NWChem Input Module ------------------- - - + + Douglas-Kroll integrals are switched on ! @@ -7471,18 +2964,18 @@ including cross-product terms will be computed. NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 188 atoms = 2 closed shells = 35 open shells = 0 - charge = .00 + charge = 0.00 wavefunction = RHF - input vectors = ./br2.movecs - output vectors = ./br2.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.movecs use symmetry = T symmetry adapt = T @@ -7496,7 +2989,7 @@ including cross-product terms will be computed. Symmetry analysis of basis -------------------------- - + a1g 36 a1u 0 a2g 0 @@ -7507,29 +3000,26 @@ including cross-product terms will be computed. b2u 8 eg 42 eu 42 - - - Forming initial guess at 313.2s - Read molecular orbitals from ./br2.movecs + Forming initial guess at 50.0s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a2u 2 a1g 3 a2u 4 a1g 5 a2u 6 a1g 7 eg 8 eg 9 eu 10 eu 11 a1g 12 a2u 13 a1g 14 a2u 15 eu @@ -7539,9 +3029,9 @@ including cross-product terms will be computed. 31 eu 32 eu 33 a1g 34 eg 35 eg 36 a2u 37 a1g 38 a2u 39 eu 40 eu 41 a1g 42 eg 43 eg 44 a2u 45 a1g - - Starting SCF solution at 315.9s + + Starting SCF solution at 50.1s @@ -7549,54 +3039,54 @@ including cross-product terms will be computed. Quadratically convergent ROHF Convergence threshold : 1.000E-08 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- - Integral file = ./br2.aoints.00 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/br2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 26 Max. records in file = 42033 + Max. records in memory = 100 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 1.249D+06 #integrals = 8.512D+06 #direct = .0% #cached =100.0% + #quartets = 1.249D+06 #integrals = 8.512D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= .0 +File balance: exchanges= 2 moved= 4 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -5208.5830741027 3.44D+00 1.40D+00 280.8 - 2 -5208.5832859552 1.77D-02 5.13D-03 290.5 - 3 -5208.5832863837 2.24D-04 5.31D-05 299.6 - 4 -5208.5832863850 9.59D-07 5.83D-07 311.1 - 5 -5208.5832863850 4.86D-10 1.24D-10 321.1 + 1 -5208.5830741013 3.44D+00 1.40D+00 51.9 + 2 -5208.5832859533 1.77D-02 5.13D-03 53.4 + 3 -5208.5832863818 2.24D-04 5.31D-05 55.1 + 4 -5208.5832863831 9.59D-07 5.83D-07 57.2 + 5 -5208.5832863830 4.86D-10 1.25D-10 58.9 Final RHF results ------------------ - Total SCF energy = -5208.583286384984 - One-electron energy = -7675.420202134848 - Two-electron energy = 2250.756205741655 + Total SCF energy = -5208.583286383043 + One-electron energy = -7675.420202133475 + Two-electron energy = 2250.756205742222 Nuclear repulsion energy = 216.080710008210 - Time for solution = 51.8s + Time for solution = 10.5s + - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a2u 2 a1g 3 a2u 4 a1g 5 a2u 6 a1g 7 eg 8 eg 9 eu 10 eu 11 a1g 12 a2u 13 a1g 14 a2u 15 eu @@ -7606,7 +3096,7 @@ File balance: exchanges= 0 moved= 0 time= .0 31 eu 32 eu 33 a1g 34 eg 35 eg 36 a2u 37 a1g 38 a2u 39 eu 40 eu 41 a1g 42 eg 43 eg 44 a2u 45 a1g - + Final eigenvalues ----------------- @@ -7641,335 +3131,324 @@ File balance: exchanges= 0 moved= 0 time= .0 28 -3.1688 29 -1.0571 30 -1.0195 - 31 -.4691 - 32 -.4691 - 33 -.4430 - 34 -.4414 - 35 -.4414 - 36 -.1255 - 37 .0314 - 38 .0431 - 39 .1174 - 40 .1174 - 41 .1340 - 42 .1388 - 43 .1388 - 44 .1607 - 45 .1707 - + 31 -0.4691 + 32 -0.4691 + 33 -0.4430 + 34 -0.4414 + 35 -0.4414 + 36 -0.1255 + 37 0.0314 + 38 0.0431 + 39 0.1174 + 40 0.1174 + 41 0.1340 + 42 0.1388 + 43 0.1388 + 44 0.1607 + 45 0.1707 + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 26 Occ=2.000000D+00 E=-3.168833D+00 Symmetry=b1u - MO Center= -1.5D-15, 3.6D-16, -1.1D-16, r^2= 2.4D+00 + MO Center= 5.9D-14, 4.0D-13, 2.2D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 .348227 1 Br d -2 162 -.348227 2 Br d -2 - 157 -.258584 2 Br d -2 63 .258584 1 Br d -2 - 73 .186994 1 Br d -2 167 -.186994 2 Br d -2 - + 68 0.348227 1 Br d -2 162 -0.348227 2 Br d -2 + 63 0.258584 1 Br d -2 157 -0.258584 2 Br d -2 + 73 0.186994 1 Br d -2 167 -0.186994 2 Br d -2 + Vector 27 Occ=2.000000D+00 E=-3.168830D+00 Symmetry=b1g - MO Center= 7.1D-16, 2.3D-15, -2.2D-16, r^2= 2.4D+00 + MO Center= 3.0D-13, -4.0D-13, -7.8D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 .348223 1 Br d 2 166 .348223 2 Br d 2 - 161 .258585 2 Br d 2 67 .258585 1 Br d 2 - 171 .187004 2 Br d 2 77 .187004 1 Br d 2 - + 166 0.348223 2 Br d 2 72 0.348223 1 Br d 2 + 161 0.258585 2 Br d 2 67 0.258585 1 Br d 2 + 171 0.187004 2 Br d 2 77 0.187004 1 Br d 2 + Vector 28 Occ=2.000000D+00 E=-3.168830D+00 Symmetry=b2g - MO Center= 5.8D-16, 2.6D-16, 2.2D-16, r^2= 2.4D+00 + MO Center= -6.5D-14, 5.7D-14, 0.0D+00, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 .348223 1 Br d -2 162 .348223 2 Br d -2 - 157 .258585 2 Br d -2 63 .258585 1 Br d -2 - 167 .187004 2 Br d -2 73 .187004 1 Br d -2 - + 68 0.348223 1 Br d -2 162 0.348223 2 Br d -2 + 157 0.258585 2 Br d -2 63 0.258585 1 Br d -2 + 73 0.187004 1 Br d -2 167 0.187004 2 Br d -2 + Vector 29 Occ=2.000000D+00 E=-1.057124D+00 Symmetry=a1g - MO Center= 1.7D-18, -1.8D-16, -1.2D-14, r^2= 3.0D+00 + MO Center= 5.5D-15, -3.7D-15, 1.3D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 .507576 1 Br s 107 .507576 2 Br s - 12 -.341085 1 Br s 106 -.341085 2 Br s - 108 .336422 2 Br s 14 .336422 1 Br s - 11 -.182807 1 Br s 105 -.182807 2 Br s - + 107 0.507576 2 Br s 13 0.507576 1 Br s + 106 -0.341085 2 Br s 12 -0.341085 1 Br s + 14 0.336422 1 Br s 108 0.336422 2 Br s + 105 -0.182807 2 Br s 11 -0.182807 1 Br s + Vector 30 Occ=2.000000D+00 E=-1.019506D+00 Symmetry=a2u - MO Center= 2.0D-16, 7.5D-16, 7.3D-16, r^2= 3.4D+00 + MO Center= 1.2D-14, 9.3D-15, 1.4D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 .532838 1 Br s 107 -.532838 2 Br s - 12 -.352290 1 Br s 106 .352290 2 Br s - 14 .337557 1 Br s 108 -.337557 2 Br s - 11 -.188301 1 Br s 105 .188301 2 Br s - + 13 0.532838 1 Br s 107 -0.532838 2 Br s + 12 -0.352290 1 Br s 106 0.352290 2 Br s + 108 -0.337557 2 Br s 14 0.337557 1 Br s + 11 -0.188301 1 Br s 105 0.188301 2 Br s + Vector 31 Occ=2.000000D+00 E=-4.691245D-01 Symmetry=eu - MO Center= 3.3D-16, -5.7D-16, 1.6D-14, r^2= 3.6D+00 + MO Center= 1.9D-14, -3.1D-15, -7.8D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 .401882 1 Br py 139 .401882 2 Br py - 48 .345460 1 Br py 142 .345460 2 Br py - 39 -.151321 1 Br py 133 -.151321 2 Br py - + 44 0.392791 1 Br px 138 0.392791 2 Br px + 47 0.337646 1 Br px 141 0.337646 2 Br px + Vector 32 Occ=2.000000D+00 E=-4.691245D-01 Symmetry=eu - MO Center= 9.5D-18, 2.2D-17, 2.3D-15, r^2= 3.6D+00 + MO Center= -1.2D-14, 5.6D-15, -6.2D-15, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 138 .401882 2 Br px 44 .401882 1 Br px - 47 .345460 1 Br px 141 .345460 2 Br px - 38 -.151321 1 Br px 132 -.151321 2 Br px - + 45 0.392791 1 Br py 139 0.392791 2 Br py + 48 0.337646 1 Br py 142 0.337646 2 Br py + Vector 33 Occ=2.000000D+00 E=-4.430104D-01 Symmetry=a1g - MO Center= 8.5D-15, -1.1D-15, 2.1D-13, r^2= 3.4D+00 + MO Center= -1.0D-14, 1.5D-14, -1.3D-14, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 140 .364110 2 Br pz 46 -.364110 1 Br pz - 143 .350693 2 Br pz 49 -.350693 1 Br pz - + 46 0.364110 1 Br pz 140 -0.364110 2 Br pz + 143 -0.350693 2 Br pz 49 0.350693 1 Br pz + Vector 34 Occ=2.000000D+00 E=-4.413608D-01 Symmetry=eg - MO Center= 7.9D-16, 4.7D-16, -1.0D-14, r^2= 3.8D+00 + MO Center= -2.6D-15, 4.6D-15, 4.9D-15, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 .343129 1 Br px 138 -.343129 2 Br px - 47 .297235 1 Br px 141 -.297235 2 Br px - 139 -.259375 2 Br py 45 .259375 1 Br py - 142 -.224683 2 Br py 48 .224683 1 Br py - + 45 0.422827 1 Br py 139 -0.422827 2 Br py + 142 -0.366274 2 Br py 48 0.366274 1 Br py + 39 -0.158692 1 Br py 133 0.158692 2 Br py + Vector 35 Occ=2.000000D+00 E=-4.413608D-01 Symmetry=eg - MO Center= -3.2D-16, 3.5D-16, -9.9D-15, r^2= 3.8D+00 + MO Center= 2.3D-14, 1.6D-14, -7.8D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 139 .343129 2 Br py 45 -.343129 1 Br py - 142 .297235 2 Br py 48 -.297235 1 Br py - 138 -.259375 2 Br px 44 .259375 1 Br px - 141 -.224683 2 Br px 47 .224683 1 Br px - + 44 -0.422827 1 Br px 138 0.422827 2 Br px + 47 -0.366274 1 Br px 141 0.366274 2 Br px + 38 0.158692 1 Br px 132 -0.158692 2 Br px + Vector 36 Occ=0.000000D+00 E=-1.255438D-01 Symmetry=a2u - MO Center= 1.5D-15, 8.0D-15, -1.5D-14, r^2= 4.6D+00 + MO Center= 1.1D-13, 9.6D-14, 1.1D-13, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 143 .429875 2 Br pz 49 .429875 1 Br pz - 140 .405729 2 Br pz 46 .405729 1 Br pz - 146 .164325 2 Br pz 52 .164325 1 Br pz - 134 -.156275 2 Br pz 40 -.156275 1 Br pz - + 143 0.429875 2 Br pz 49 0.429875 1 Br pz + 46 0.405729 1 Br pz 140 0.405729 2 Br pz + 52 0.164325 1 Br pz 146 0.164325 2 Br pz + 134 -0.156275 2 Br pz 40 -0.156275 1 Br pz + Vector 37 Occ=0.000000D+00 E= 3.135351D-02 Symmetry=a1g - MO Center= -1.6D-17, 1.1D-16, 6.7D-16, r^2= 2.2D+01 + MO Center= -1.5D-15, 1.4D-15, -3.3D-15, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.207097 1 Br s 110 1.207097 2 Br s - 15 -.868019 1 Br s 109 -.868019 2 Br s - + 110 1.207097 2 Br s 16 1.207097 1 Br s + 15 -0.868019 1 Br s 109 -0.868019 2 Br s + Vector 38 Occ=0.000000D+00 E= 4.312505D-02 Symmetry=a2u - MO Center= 1.5D-16, 6.2D-16, 8.0D-15, r^2= 2.9D+01 + MO Center= 8.4D-15, 7.2D-15, 3.1D-15, r^2= 2.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 2.753994 1 Br s 110 -2.753994 2 Br s - 15 -1.065907 1 Br s 109 1.065907 2 Br s - 146 -.264070 2 Br pz 52 -.264070 1 Br pz - + 110 2.753994 2 Br s 16 -2.753994 1 Br s + 109 -1.065907 2 Br s 15 1.065907 1 Br s + 52 0.264070 1 Br pz 146 0.264070 2 Br pz + Vector 39 Occ=0.000000D+00 E= 1.174226D-01 Symmetry=eu - MO Center= 2.1D-17, -1.2D-16, 6.7D-16, r^2= 1.3D+01 + MO Center= -3.8D-16, -7.7D-16, -2.1D-15, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 .718230 1 Br py 145 .718230 2 Br py - 48 -.390080 1 Br py 142 -.390080 2 Br py - + 51 0.723761 1 Br py 145 0.723761 2 Br py + 142 -0.393085 2 Br py 48 -0.393085 1 Br py + Vector 40 Occ=0.000000D+00 E= 1.174226D-01 Symmetry=eu - MO Center= 4.8D-17, 5.7D-18, 4.4D-16, r^2= 1.3D+01 + MO Center= 7.1D-16, 1.2D-16, -6.7D-16, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 .718230 1 Br px 144 .718230 2 Br px - 141 -.390080 2 Br px 47 -.390080 1 Br px - + 50 0.723761 1 Br px 144 0.723761 2 Br px + 141 -0.393085 2 Br px 47 -0.393085 1 Br px + Vector 41 Occ=0.000000D+00 E= 1.339672D-01 Symmetry=a1g - MO Center= 3.7D-18, -1.3D-16, -6.7D-15, r^2= 1.6D+01 + MO Center= 4.8D-15, -4.8D-15, 1.1D-14, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 1.169339 2 Br s 15 1.169339 1 Br s - 52 .972470 1 Br pz 146 -.972470 2 Br pz - 16 -.710274 1 Br s 110 -.710274 2 Br s - 143 .383301 2 Br pz 49 -.383301 1 Br pz - 14 -.163775 1 Br s 108 -.163775 2 Br s - + 15 1.169339 1 Br s 109 1.169339 2 Br s + 146 -0.972470 2 Br pz 52 0.972470 1 Br pz + 16 -0.710274 1 Br s 110 -0.710274 2 Br s + 49 -0.383301 1 Br pz 143 0.383301 2 Br pz + 108 -0.163775 2 Br s 14 -0.163775 1 Br s + Vector 42 Occ=0.000000D+00 E= 1.387638D-01 Symmetry=eg - MO Center= -1.3D-16, -1.4D-16, 1.8D-15, r^2= 1.6D+01 + MO Center= -3.3D-15, -5.3D-15, -2.7D-15, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.202096 1 Br px 144 -1.202096 2 Br px - 141 .371313 2 Br px 47 -.371313 1 Br px - 51 .345660 1 Br py 145 -.345660 2 Br py - + 50 1.191166 1 Br px 144 -1.191166 2 Br px + 51 -0.381628 1 Br py 145 0.381628 2 Br py + 47 -0.367937 1 Br px 141 0.367937 2 Br px + Vector 43 Occ=0.000000D+00 E= 1.387638D-01 Symmetry=eg - MO Center= 1.4D-16, -3.3D-16, 1.8D-15, r^2= 1.6D+01 + MO Center= -4.9D-15, -2.5D-15, -2.4D-15, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 145 1.202096 2 Br py 51 -1.202096 1 Br py - 142 -.371313 2 Br py 48 .371313 1 Br py - 144 -.345660 2 Br px 50 .345660 1 Br px - + 51 1.191166 1 Br py 145 -1.191166 2 Br py + 144 -0.381628 2 Br px 50 0.381628 1 Br px + 48 -0.367937 1 Br py 142 0.367937 2 Br py + Vector 44 Occ=0.000000D+00 E= 1.607131D-01 Symmetry=a2u - MO Center= 2.4D-17, 3.0D-16, -8.9D-16, r^2= 2.2D+01 + MO Center= 5.1D-15, 4.5D-15, -2.2D-16, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 146 3.448815 2 Br pz 52 3.448815 1 Br pz - 16 -2.830324 1 Br s 110 2.830324 2 Br s - 109 2.133183 2 Br s 15 -2.133183 1 Br s - 143 -.296224 2 Br pz 49 -.296224 1 Br pz - 179 .216018 2 Br d 0 85 -.216018 1 Br d 0 - + 110 2.830324 2 Br s 16 -2.830324 1 Br s + 15 -2.133183 1 Br s 109 2.133183 2 Br s + 143 -0.296224 2 Br pz 49 -0.296224 1 Br pz + 179 0.216018 2 Br d 0 85 -0.216018 1 Br d 0 + Vector 45 Occ=0.000000D+00 E= 1.706689D-01 Symmetry=a1g - MO Center= -2.6D-17, -1.5D-16, -1.5D-14, r^2= 1.4D+01 + MO Center= 6.7D-15, -5.9D-15, 1.6D-14, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 2.130118 1 Br s 109 2.130118 2 Br s - 110 -1.291419 2 Br s 16 -1.291419 1 Br s - 108 -.920949 2 Br s 14 -.920949 1 Br s - 49 .179464 1 Br pz 143 -.179464 2 Br pz - 52 -.164151 1 Br pz 146 .164151 2 Br pz - + 109 2.130118 2 Br s 15 2.130118 1 Br s + 16 -1.291419 1 Br s 110 -1.291419 2 Br s + 14 -0.920949 1 Br s 108 -0.920949 2 Br s + 49 0.179464 1 Br pz 143 -0.179464 2 Br pz + 146 0.164151 2 Br pz 52 -0.164151 1 Br pz + Vector 46 Occ=0.000000D+00 E= 1.951874D-01 Symmetry=a2u - MO Center= 4.0D-16, 1.4D-15, -4.8D-15, r^2= 1.5D+01 + MO Center= 2.0D-14, 1.7D-14, 2.1D-14, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 4.310621 2 Br s 15 -4.310621 1 Br s - 110 -1.624757 2 Br s 16 1.624757 1 Br s - 52 1.239038 1 Br pz 146 1.239038 2 Br pz - 108 -.968295 2 Br s 14 .968295 1 Br s - 49 .254266 1 Br pz 143 .254266 2 Br pz - + 15 4.310621 1 Br s 109 -4.310621 2 Br s + 16 -1.624757 1 Br s 110 1.624757 2 Br s + 146 -1.239038 2 Br pz 52 -1.239038 1 Br pz + 14 -0.968295 1 Br s 108 0.968295 2 Br s + 49 -0.254266 1 Br pz 143 -0.254266 2 Br pz + Vector 47 Occ=0.000000D+00 E= 2.759770D-01 Symmetry=eu - MO Center= -7.7D-14, 1.3D-14, -4.1D-13, r^2= 5.4D+00 + MO Center= 1.2D-12, 9.2D-14, -4.4D-13, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 180 .571854 2 Br d 1 86 -.571854 1 Br d 1 - + 180 0.568806 2 Br d 1 86 -0.568806 1 Br d 1 + Vector 48 Occ=0.000000D+00 E= 2.759770D-01 Symmetry=eu - MO Center= -4.8D-15, 2.6D-14, -5.3D-14, r^2= 5.4D+00 + MO Center= 1.7D-13, -9.9D-13, 1.9D-12, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 84 .571854 1 Br d -1 178 -.571854 2 Br d -1 - - Vector 49 Occ=0.000000D+00 E= 2.935932D-01 Symmetry=b1g - MO Center= 8.4D-15, -1.1D-14, 6.7D-16, r^2= 5.7D+00 + 84 0.568806 1 Br d -1 178 -0.568806 2 Br d -1 + + Vector 49 Occ=0.000000D+00 E= 2.935932D-01 Symmetry=b2g + MO Center= -2.6D-16, 4.5D-14, 4.4D-16, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 .662999 1 Br d 2 181 .662999 2 Br d 2 - - Vector 50 Occ=0.000000D+00 E= 2.935932D-01 Symmetry=b2g - MO Center= 5.0D-15, -1.1D-14, 4.4D-16, r^2= 5.7D+00 + 83 0.662999 1 Br d -2 177 0.662999 2 Br d -2 + + Vector 50 Occ=0.000000D+00 E= 2.935932D-01 Symmetry=b1g + MO Center= -1.0D-14, -3.6D-13, 0.0D+00, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 .662999 1 Br d -2 177 .662999 2 Br d -2 - - Vector 51 Occ=0.000000D+00 E= 3.514105D-01 Symmetry=b2u - MO Center= -6.8D-17, 1.1D-16, -4.4D-16, r^2= 6.2D+00 + 87 0.662999 1 Br d 2 181 0.662999 2 Br d 2 + + Vector 51 Occ=0.000000D+00 E= 3.514105D-01 Symmetry=b1u + MO Center= -1.3D-16, -6.7D-15, -6.7D-16, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 181 .736003 2 Br d 2 87 -.736003 1 Br d 2 - - Vector 52 Occ=0.000000D+00 E= 3.514105D-01 Symmetry=b1u - MO Center= 5.2D-19, -2.1D-16, -2.2D-16, r^2= 6.2D+00 + 177 -0.736003 2 Br d -2 83 0.736003 1 Br d -2 + + Vector 52 Occ=0.000000D+00 E= 3.514105D-01 Symmetry=b2u + MO Center= -3.9D-15, 4.2D-15, -3.3D-16, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 177 .736003 2 Br d -2 83 -.736003 1 Br d -2 - + 181 0.736003 2 Br d 2 87 -0.736003 1 Br d 2 + Vector 53 Occ=0.000000D+00 E= 3.751944D-01 Symmetry=a1g - MO Center= 8.3D-14, 2.5D-14, -3.4D-11, r^2= 7.1D+00 + MO Center= -1.4D-12, 1.2D-12, -4.8D-12, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 179 .675859 2 Br d 0 85 .675859 1 Br d 0 - 146 .514985 2 Br pz 52 -.514985 1 Br pz - 49 .446969 1 Br pz 143 -.446969 2 Br pz - 15 -.189640 1 Br s 109 -.189640 2 Br s - 108 -.177454 2 Br s 14 -.177454 1 Br s - + 85 0.675859 1 Br d 0 179 0.675859 2 Br d 0 + 52 -0.514985 1 Br pz 146 0.514985 2 Br pz + 143 -0.446969 2 Br pz 49 0.446969 1 Br pz + 109 -0.189640 2 Br s 15 -0.189640 1 Br s + 14 -0.177454 1 Br s 108 -0.177454 2 Br s + Vector 54 Occ=0.000000D+00 E= 4.401937D-01 Symmetry=eg - MO Center= -4.0D-14, -3.8D-14, -3.1D-13, r^2= 7.7D+00 + MO Center= -1.4D-14, -2.4D-14, 4.0D-13, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 .731082 1 Br d 1 180 .731082 2 Br d 1 - 178 -.663436 2 Br d -1 84 -.663436 1 Br d -1 - 144 -.373447 2 Br px 50 .373447 1 Br px - 145 -.338893 2 Br py 51 .338893 1 Br py - + 86 0.943688 1 Br d 1 180 0.943688 2 Br d 1 + 144 -0.482050 2 Br px 50 0.482050 1 Br px + 178 0.289965 2 Br d -1 84 0.289965 1 Br d -1 + Vector 55 Occ=0.000000D+00 E= 4.401937D-01 Symmetry=eg - MO Center= -7.4D-14, 8.0D-14, -7.6D-13, r^2= 7.7D+00 + MO Center= -8.5D-15, 3.3D-14, -2.5D-12, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 178 .731082 2 Br d -1 84 .731082 1 Br d -1 - 180 .663436 2 Br d 1 86 .663436 1 Br d 1 - 145 .373447 2 Br py 51 -.373447 1 Br py - 144 -.338893 2 Br px 50 .338893 1 Br px - + 178 0.943688 2 Br d -1 84 0.943688 1 Br d -1 + 145 0.482050 2 Br py 51 -0.482050 1 Br py + 180 -0.289965 2 Br d 1 86 -0.289965 1 Br d 1 + Vector 56 Occ=0.000000D+00 E= 4.648495D-01 Symmetry=a2u - MO Center= 1.1D-14, 1.5D-14, 3.4D-11, r^2= 1.0D+01 + MO Center= -1.1D-13, -2.1D-13, -2.1D-12, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 3.710614 2 Br s 15 -3.710614 1 Br s - 52 2.470510 1 Br pz 146 2.470510 2 Br pz - 85 -1.386653 1 Br d 0 179 1.386653 2 Br d 0 - 16 -.529419 1 Br s 110 .529419 2 Br s - 143 .490248 2 Br pz 49 .490248 1 Br pz - + 15 3.710614 1 Br s 109 -3.710614 2 Br s + 146 -2.470510 2 Br pz 52 -2.470510 1 Br pz + 179 -1.386653 2 Br d 0 85 1.386653 1 Br d 0 + 110 -0.529419 2 Br s 16 0.529419 1 Br s + 49 -0.490248 1 Br pz 143 -0.490248 2 Br pz + Vector 57 Occ=0.000000D+00 E= 7.686225D-01 Symmetry=eu - MO Center= -2.7D-14, -3.8D-15, 6.0D-13, r^2= 6.1D+00 + MO Center= 7.9D-15, -1.3D-14, 3.0D-13, r^2= 6.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 1.149604 1 Br px 141 1.149604 2 Br px - 44 -1.023548 1 Br px 138 -1.023548 2 Br px - 50 -.369395 1 Br px 144 -.369395 2 Br px - 48 .161726 1 Br py 142 .161726 2 Br py - + 48 1.144234 1 Br py 142 1.144234 2 Br py + 45 -1.018767 1 Br py 139 -1.018767 2 Br py + 51 -0.367670 1 Br py 145 -0.367670 2 Br py + 47 -0.196147 1 Br px 141 -0.196147 2 Br px + 44 0.174640 1 Br px 138 0.174640 2 Br px + center of mass -------------- - x = .00000000 y = .00000000 z = .00000000 + x = 0.00000000 y = 0.00000000 z = 0.00000000 moments of inertia (a.u.) ------------------ - 1268.200461091386 .000000000000 .000000000000 - .000000000000 1268.200461091386 .000000000000 - .000000000000 .000000000000 .000000000000 - + 1268.200461091386 0.000000000000 0.000000000000 + 0.000000000000 1268.200461091386 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Br 35 35.00 .00 .00 .01 .05 .20 .56 .80 .34 .94 1.04 .89 1.13 1.18 .84 .01 .00 .00 .02 .21 1.16 2.61 1.84 1.49 3.31 1.40 - 2.48 2.38 .06 .04 .65 3.01 4.54 1.73 .05 .01 .00 - 2 Br 35 35.00 .00 .00 .01 .05 .20 .56 .80 .34 .94 1.04 .89 1.13 1.18 .84 .01 .00 .00 .02 .21 1.16 2.61 1.84 1.49 3.31 1.40 - 2.48 2.38 .06 .04 .65 3.01 4.54 1.73 .05 .01 .00 - + 1 Br 35 35.00 0.00 0.00 0.01 0.05 0.20 0.56 0.80 0.34 0.94 1.04 0.89 1.13 1.18 0.84 0.01 0.00 0.00 0.02 0.21 1.16 2.61 1.84 1.49 3.31 1.40 + 2.48 2.38 0.06 0.04 0.65 3.01 4.54 1.73 0.05 0.01 0.00 + 2 Br 35 35.00 0.00 0.00 0.01 0.05 0.20 0.56 0.80 0.34 0.94 1.04 0.89 1.13 1.18 0.84 0.01 0.00 0.00 0.02 0.21 1.16 2.61 1.84 1.49 3.31 1.40 + 2.48 2.38 0.06 0.04 0.65 3.01 4.54 1.73 0.05 0.01 0.00 + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 .000000 .000000 70.000000 - - 1 1 0 0 .000000 .000000 .000000 - 1 0 1 0 .000000 .000000 .000000 - 1 0 0 1 .000000 .000000 .000000 - - 2 2 0 0 -28.149674 .000000 .000000 - 2 1 1 0 .000000 .000000 .000000 - 2 1 0 1 .000000 .000000 .000000 - 2 0 2 0 -28.149674 .000000 .000000 - 2 0 1 1 .000000 .000000 .000000 - 2 0 0 2 -22.422063 .000000 562.442629 - + 0 0 0 0 0.000000 0.000000 70.000000 - Parallel integral file used 204 records with 0 large values + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 + + 2 2 0 0 -28.149674 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -28.149674 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -22.422063 0.000000 562.442629 - Task times cpu: 63.6s wall: 68.8s - - - NWChem Input Module - ------------------- - - + Parallel integral file used 197 records with 0 large values + + + Task times cpu: 12.2s wall: 12.3s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -7980,11 +3459,11 @@ File balance: exchanges= 0 moved= 0 time= .0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 3828 3828 5.73e+06 5.78e+06 2.55e+04 1 0 0 -bytes total: 9.05e+08 1.44e+08 4.89e+08 2.80e+02 0.00e+00 0.00e+00 -bytes remote: 6.87e+08 4.32e+07 4.07e+08 2.56e+02 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 813224 bytes - +calls: 4364 4364 2.26e+07 2.26e+07 4.60e+04 0 0 426 +number of processes/call 1.00e+00 1.00e+00 1.03e+00 0.00e+00 0.00e+00 +bytes total: 1.25e+09 4.43e+08 1.83e+08 0.00e+00 0.00e+00 3.41e+03 +bytes remote: 5.97e+08 8.55e+07 1.27e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 1808456 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -7995,56 +3474,45 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 31 29 current total bytes 0 0 - maximum total bytes 13676752 52679884 - maximum total K-bytes 13677 52680 - maximum total M-bytes 14 53 + maximum total bytes 52477720 112416680 + maximum total K-bytes 52478 112417 + maximum total M-bytes 53 113 + + + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.0.1" (2001), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - R. J. Harrison, J. A. Nichols, T. P. Straatsma, M. Dupuis, E. J. Bylaska, - G. I. Fann, T. L. Windus, E. Apra, J. Anchell, D. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, B. de Jong, M. Deegan, K. Dyall, D. Elwood, - H. Fruchtl, E. Glendenning, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, - R. Kendall, R. Kobayashi, R, Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - J. Nieplocha, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, - J. van Lenthe, K. Wolinski, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.0.1" (2001), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - REFERENCES - ---------- - - Where appropriate, please cite the following reference(s) - when publishing results obtained with NWChem: - - - 1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison, - R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, - H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha, - "Parallel Computational Chemistry Made Easier: The Development of NWChem," - Int. J. Quantum Chem. Symposium 29, 475-483 (1995). - - - - Total times cpu: 323.9s wall: 383.4s + Total times cpu: 59.1s wall: 60.9s diff --git a/QA/tests/ch5n_nbo/ch5n_nbo.out b/QA/tests/ch5n_nbo/ch5n_nbo.out index c0386c93b8..2c3119faa8 100644 --- a/QA/tests/ch5n_nbo/ch5n_nbo.out +++ b/QA/tests/ch5n_nbo/ch5n_nbo.out @@ -1,5 +1,5 @@ argument 1 = ch5n_nbo.nw - + ============================== echo of input deck ============================== @@ -38,101 +38,55 @@ task scf property ================================================================================ - RR0 - - - - | - RR1 - ./methylamine.db - - - | - - - Northwest Computational Chemistry Package (NWChem) 4.6 + + + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, - 1999, 2000, 2001, 2002, 2003, 2004 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = grissino - program = /home/edo/nwchem/bin/LINUX64/nwchem - date = Tue Dec 21 11:02:24 2004 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:27:13 2010 - compiled = Tue Dec 21 09:09:45 PST 2004 - source = /home/edo/nwchem + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = ch5n_nbo.nw prefix = methylamine. - data base = ./methylamine.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/methylamine.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -140,60 +94,32 @@ task scf property Memory information ------------------ - heap = 29491201 doubles = 225.0 Mbytes - stack = 9830401 doubles = 75.0 Mbytes - global = 39321615 doubles = 300.0 Mbytes (within heap+stack) - total = 39321602 doubles = 300.0 Mbytes - verify = yes - hardfail = no + heap = 9830401 doubles = 75.0 Mbytes + stack = 9830401 doubles = 75.0 Mbytes + global = 19660800 doubles = 150.0 Mbytes (distinct from heap & stack) + total = 39321602 doubles = 300.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - flfl - methylamine - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + Methylamine...rhf/3-21g//Pople-Gordon standard geometry ------------------------------------------------------- + library name resolved from: .nwchemrc + library file name is: + Basis "ao basis" -> "" (cartesian) ----- C (Carbon) @@ -203,17 +129,17 @@ task scf property 1 S 1.72256000E+02 0.061767 1 S 2.59109000E+01 0.358794 1 S 5.53335000E+00 0.700713 - + 2 S 3.66498000E+00 -0.395897 2 S 7.70545000E-01 1.215840 - + 3 P 3.66498000E+00 0.236460 3 P 7.70545000E-01 0.860619 - + 4 S 1.95857000E-01 1.000000 - + 5 P 1.95857000E-01 1.000000 - + N (Nitrogen) ------------ Exponent Coefficients @@ -221,26 +147,26 @@ task scf property 1 S 2.42766000E+02 0.059866 1 S 3.64851000E+01 0.352955 1 S 7.81449000E+00 0.706513 - + 2 S 5.42522000E+00 -0.413301 2 S 1.14915000E+00 1.224420 - + 3 P 5.42522000E+00 0.237972 3 P 1.14915000E+00 0.858953 - + 4 S 2.83205000E-01 1.000000 - + 5 P 2.83205000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 5.44717800E+00 0.156285 1 S 8.24547000E-01 0.904691 - + 2 S 1.83192000E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -258,22 +184,18 @@ task scf property Turning off AUTOSYM since SYMMETRY directive was detected! - + ------ auto-z ------ - lda n 21 21 - lda n 21 21 - lda n 21 21 - lda n 21 21 - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.05290211 0.71185194 0.00000000 @@ -283,14 +205,14 @@ task scf property 5 H 1.0000 0.56673311 1.07518494 -0.88998100 6 H 1.0000 -0.42321689 -1.09481506 0.82466200 7 H 1.0000 -0.42321689 -1.09481506 -0.82466200 - + Atomic Mass ----------- - + C 12.000000 N 14.003070 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 42.0501640369 @@ -299,14 +221,14 @@ task scf property X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.47000 @@ -330,7 +252,20 @@ task scf property 19 Torsion 4 1 2 7 -180.00000 20 Torsion 5 1 2 6 180.00000 21 Torsion 5 1 2 7 -60.00002 - + + + XYZ format geometry + ------------------- + 7 + geometry + C 0.05290211 0.71185194 0.00000000 + N 0.05290211 -0.75814806 0.00000000 + H -0.97475989 1.07518494 0.00000000 + H 0.56673311 1.07518494 0.88998100 + H 0.56673311 1.07518494 -0.88998100 + H -0.42321689 -1.09481506 0.82466200 + H -0.42321689 -1.09481506 -0.82466200 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -370,11 +305,11 @@ task scf property NWChem SCF Module ----------------- - - + + Methylamine...rhf/3-21g//Pople-Gordon standard geometry - - + + ao basis = "ao basis" functions = 28 @@ -384,7 +319,7 @@ task scf property charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./methylamine.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/methylamine.movecs use symmetry = F symmetry adapt = F @@ -399,14 +334,14 @@ task scf property - Forming initial guess at 0.1s + Forming initial guess at 0.0s + - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -93.95811521 - + Non-variational initial energy ------------------------------ @@ -415,9 +350,9 @@ task scf property 2-e energy = 71.724848 HOMO = -0.284461 LUMO = 0.165748 - - Starting SCF solution at 0.2s + + Starting SCF solution at 0.1s @@ -425,34 +360,37 @@ task scf property Quadratically convergent ROHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- - Integral file = ./methylamine.aoints.0 + #quartets = 2.187D+04 #integrals = 7.148D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/methylamine.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 81898 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 2.187D+04 #integrals = 7.148D+04 #direct = 0.0% #cached =100.0% +File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- 1 -94.6569803631 5.76D-01 1.61D-01 0.1 2 -94.6769427089 2.08D-01 9.60D-02 0.1 - 3 -94.6794323074 7.27D-03 4.02D-03 0.2 - 4 -94.6794449267 4.80D-05 1.69D-05 0.2 + 3 -94.6794323074 7.27D-03 4.02D-03 0.1 + 4 -94.6794449267 4.80D-05 1.69D-05 0.1 Final RHF results ------------------ - Total SCF energy = -94.679444926650 - One-electron energy = -210.716788531245 - Two-electron energy = 73.987179567658 + Total SCF energy = -94.679444926652 + One-electron energy = -210.716788531248 + Two-electron energy = 73.987179567659 Nuclear repulsion energy = 42.050164036937 Time for solution = 0.1s @@ -481,73 +419,73 @@ task scf property 17 0.9779 18 0.9873 19 1.2592 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.118262D+01 - MO Center= 5.3D-02, 7.1D-01, -8.4D-18, r^2= 2.8D-02 + MO Center= 5.3D-02, 7.1D-01, -3.0D-18, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.987262 1 C s - + Vector 3 Occ=2.000000D+00 E=-1.163995D+00 - MO Center= -9.1D-02, -4.6D-01, -2.7D-15, r^2= 9.2D-01 + MO Center= -9.1D-02, -4.6D-01, 2.0D-16, r^2= 9.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.597567 2 N s 6 0.208631 1 C s 10 -0.198832 2 N s 11 0.176693 2 N s - + Vector 4 Occ=2.000000D+00 E=-8.920205D-01 - MO Center= -6.2D-04, 4.5D-01, -6.3D-15, r^2= 1.7D+00 + MO Center= -6.2D-04, 4.5D-01, 2.2D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.573814 1 C s 15 -0.334534 2 N s 1 -0.180647 1 C s 2 0.174168 1 C s - + Vector 5 Occ=2.000000D+00 E=-6.589713D-01 - MO Center= -3.1D-02, -4.0D-01, 6.9D-17, r^2= 1.6D+00 + MO Center= -3.1D-02, -4.0D-01, -1.7D-15, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.323151 2 N pz 18 0.278358 2 N pz - 5 0.203085 1 C pz 25 0.187028 6 H s - 27 -0.187028 7 H s 9 0.172893 1 C pz - + 5 0.203085 1 C pz 27 -0.187028 7 H s + 25 0.187028 6 H s 9 0.172893 1 C pz + Vector 6 Occ=2.000000D+00 E=-5.928089D-01 - MO Center= -2.0D-01, 4.5D-01, -1.4D-15, r^2= 1.5D+00 + MO Center= -2.0D-01, 4.5D-01, 1.7D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.312415 1 C px 7 0.242701 1 C px 19 -0.234275 3 H s 20 -0.215917 3 H s 12 0.192309 2 N px 16 0.189106 2 N px - + Vector 7 Occ=2.000000D+00 E=-5.492397D-01 - MO Center= 9.9D-02, 7.8D-02, 2.5D-15, r^2= 1.7D+00 + MO Center= 9.9D-02, 7.8D-02, 1.3D-14, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 0.318200 2 N py 13 0.316324 2 N py 4 -0.295967 1 C py 8 -0.209280 1 C py 3 -0.165730 1 C px 7 -0.155348 1 C px - + Vector 8 Occ=2.000000D+00 E=-5.170761D-01 - MO Center= 1.7D-01, 3.8D-01, 1.7D-14, r^2= 2.0D+00 + MO Center= 1.7D-01, 3.8D-01, -1.6D-14, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.325108 1 C pz 9 0.275670 1 C pz 14 -0.205748 2 N pz 18 -0.205258 2 N pz 23 -0.201916 5 H s 21 0.201916 4 H s - 22 0.194878 4 H s 24 -0.194878 5 H s - + 24 -0.194878 5 H s 22 0.194878 4 H s + Vector 9 Occ=2.000000D+00 E=-3.687332D-01 - MO Center= 1.1D-01, -5.2D-01, 8.2D-15, r^2= 1.4D+00 + MO Center= 1.1D-01, -5.2D-01, -2.2D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.543111 2 N px 12 0.412271 2 N px 15 0.262843 2 N s 20 0.210201 3 H s 17 -0.204476 2 N py - + Vector 10 Occ=0.000000D+00 E= 2.663259D-01 - MO Center= -3.6D-01, -2.3D-01, 6.7D-14, r^2= 3.7D+00 + MO Center= -3.6D-01, -2.3D-01, 5.8D-14, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.178751 2 N s 6 1.174257 1 C s @@ -555,35 +493,35 @@ task scf property 20 -0.735769 3 H s 8 0.581692 1 C py 22 -0.572895 4 H s 24 -0.572895 5 H s 16 -0.324419 2 N px - + Vector 11 Occ=0.000000D+00 E= 3.293294D-01 - MO Center= 5.1D-02, 4.3D-01, 1.7D-12, r^2= 4.3D+00 + MO Center= 5.1D-02, 4.3D-01, 3.0D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.025202 1 C s 22 -1.042909 4 H s - 24 -1.042909 5 H s 15 -1.039043 2 N s - 20 -0.708399 3 H s 28 0.607271 7 H s - 26 0.607271 6 H s 16 0.233517 2 N px + 6 2.025202 1 C s 24 -1.042909 5 H s + 22 -1.042909 4 H s 15 -1.039043 2 N s + 20 -0.708399 3 H s 26 0.607271 6 H s + 28 0.607271 7 H s 16 0.233517 2 N px 8 0.198996 1 C py 7 0.174492 1 C px - + Vector 12 Occ=0.000000D+00 E= 3.359293D-01 - MO Center= 2.6D-01, 3.7D-01, -1.2D-12, r^2= 3.9D+00 + MO Center= 2.6D-01, 3.7D-01, -2.7D-14, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.231542 5 H s 22 -1.231542 4 H s - 9 1.165735 1 C pz 26 -0.711953 6 H s - 28 0.711953 7 H s 18 0.408873 2 N pz - 5 0.253926 1 C pz - + 22 1.231542 4 H s 24 -1.231542 5 H s + 9 -1.165735 1 C pz 28 -0.711953 7 H s + 26 0.711953 6 H s 18 -0.408873 2 N pz + 5 -0.253926 1 C pz + Vector 13 Occ=0.000000D+00 E= 3.570776D-01 - MO Center= -5.2D-01, 1.0D+00, -4.4D-13, r^2= 2.6D+00 + MO Center= -5.2D-01, 1.0D+00, 3.9D-14, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 1.779083 3 H s 7 1.442406 1 C px - 24 -0.775480 5 H s 22 -0.775480 4 H s + 22 -0.775480 4 H s 24 -0.775480 5 H s 3 0.308293 1 C px 16 -0.279779 2 N px 6 -0.266421 1 C s 15 0.245126 2 N s - + Vector 14 Occ=0.000000D+00 E= 3.821130D-01 MO Center= -2.1D-01, -4.3D-01, -1.1D-13, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -592,9 +530,9 @@ task scf property 18 0.955791 2 N pz 9 -0.903276 1 C pz 24 -0.852884 5 H s 22 0.852884 4 H s 14 0.261729 2 N pz - + Vector 15 Occ=0.000000D+00 E= 4.500272D-01 - MO Center= 2.0D-02, 2.6D-01, 5.0D-14, r^2= 2.5D+00 + MO Center= 2.0D-02, 2.6D-01, 1.7D-14, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.467766 1 C py 17 1.185692 2 N py @@ -602,44 +540,44 @@ task scf property 26 0.513205 6 H s 28 0.513205 7 H s 13 0.304274 2 N py 16 0.263857 2 N px 4 0.207184 1 C py 20 -0.196480 3 H s - + Vector 16 Occ=0.000000D+00 E= 9.475520D-01 - MO Center= -4.5D-02, 4.9D-01, 6.5D-15, r^2= 2.1D+00 + MO Center= -4.5D-02, 4.9D-01, 3.7D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.191358 1 C pz 5 -0.669222 1 C pz 21 -0.530543 4 H s 23 0.530543 5 H s 27 0.316789 7 H s 25 -0.316789 6 H s - + Vector 17 Occ=0.000000D+00 E= 9.778717D-01 - MO Center= 1.4D-01, 6.4D-01, 5.3D-15, r^2= 1.9D+00 + MO Center= 1.4D-01, 6.4D-01, 1.2D-15, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.205749 1 C px 19 0.645240 3 H s 3 -0.616987 1 C px 8 -0.602107 1 C py 4 0.482270 1 C py 15 -0.290392 2 N s - 23 -0.182480 5 H s 21 -0.182480 4 H s + 21 -0.182480 4 H s 23 -0.182480 5 H s 25 0.174582 6 H s 27 0.174582 7 H s - + Vector 18 Occ=0.000000D+00 E= 9.873206D-01 - MO Center= 7.5D-02, 7.9D-01, -4.7D-15, r^2= 1.5D+00 + MO Center= 7.5D-02, 7.9D-01, 3.6D-15, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.113164 1 C py 4 -0.924767 1 C py 7 0.747221 1 C px 3 -0.371456 1 C px 15 0.319233 2 N s 23 -0.309582 5 H s 21 -0.309582 4 H s - + Vector 19 Occ=0.000000D+00 E= 1.259216D+00 - MO Center= 4.8D-02, 3.0D-02, -1.5D-12, r^2= 2.7D+00 + MO Center= 4.8D-02, 3.0D-02, 3.4D-13, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.512396 1 C pz 22 -0.945070 4 H s - 24 0.945070 5 H s 5 -0.815081 1 C pz - 27 -0.672602 7 H s 25 0.672602 6 H s - 18 -0.661802 2 N pz 28 0.459385 7 H s - 26 -0.459385 6 H s 23 -0.305529 5 H s - + 9 1.512396 1 C pz 24 0.945070 5 H s + 22 -0.945070 4 H s 5 -0.815081 1 C pz + 25 0.672602 6 H s 27 -0.672602 7 H s + 18 -0.661802 2 N pz 26 -0.459385 6 H s + 28 0.459385 7 H s 21 0.305529 4 H s + center of mass -------------- @@ -650,7 +588,7 @@ task scf property 82.041366847001 -3.638323981209 0.000000000000 -3.638323981209 17.823512633679 0.000000000000 0.000000000000 0.000000000000 78.671997791295 - + Mulliken analysis of the total density -------------------------------------- @@ -663,49 +601,49 @@ task scf property 5 H 1 0.79 0.48 0.32 6 H 1 0.71 0.46 0.25 7 H 1 0.71 0.46 0.25 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 18.000000 - + 1 1 0 0 -0.639214 0.000000 0.000000 1 0 1 0 0.237259 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 - + 2 2 0 0 -10.994111 0.000000 7.096194 2 1 1 0 1.787392 0.000000 3.722922 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -10.586845 0.000000 46.171099 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -9.210448 0.000000 10.514167 - - - Parallel integral file used 2 records with 0 large values - Task times cpu: 0.2s wall: 0.3s - - + Parallel integral file used 4 records with 0 large values + + + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - + + NWChem Property Module ---------------------- - - + + Methylamine...rhf/3-21g//Pople-Gordon standard geometry - + NWChem SCF Module ----------------- - - + + Methylamine...rhf/3-21g//Pople-Gordon standard geometry - - + + ao basis = "ao basis" functions = 28 @@ -714,8 +652,8 @@ task scf property open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./methylamine.movecs - output vectors = ./methylamine.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/methylamine.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/methylamine.movecs use symmetry = F symmetry adapt = F @@ -732,18 +670,12 @@ task scf property The SCF is already converged - Total SCF energy = -94.679444926650 + Total SCF energy = -94.679444926652 - Input for gennbo program written to file ./methylamine.gen. + Input for gennbo program written to file /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/methylamine.gen. Task times cpu: 0.0s wall: 0.0s - - - NWChem Input Module - ------------------- - - Summary of allocated global arrays ----------------------------------- No active global arrays @@ -754,58 +686,11 @@ task scf property ------------------------------ create destroy get put acc scatter gather read&inc -calls: 200 200 2142 3100 1096 2 0 67 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 -bytes total: 1.63e+06 1.08e+06 2.44e+05 4.48e+02 0.00e+00 5.36e+02 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 89280 bytes - - - - - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.6" (2004), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. - - - CITATION - -------- - - Please use the following citation when publishing results - obtained with NWChem: - - T. P. Straatsma, E. Apra, T. L. Windus, E. J. Bylaska, W. de Jong, - S. Hirata, M. Valiev, M. T. Hackler, L. Pollack, R. J. Harrison, - M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, A. A. Auer, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, - G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.6" (2004), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. - - - Aggregate GFloating-point ops: 0.07 - Aggregate GFLOPS (Real_time): 0.16 - Aggregate GFLOPS (Proc_time): 0.32 - Average GFLOPS: 0.16 - Max GFLOPS: 0.16 - Min GFLOPS: 0.16 - - Total times cpu: 0.2s wall: 0.5s +calls: 204 204 1310 572 1024 2 0 70 +number of processes/call 1.23e+00 1.24e+00 1.10e+00 2.00e+00 0.00e+00 +bytes total: 1.35e+06 4.37e+05 1.61e+05 4.48e+02 0.00e+00 5.60e+02 +bytes remote: 2.06e+05 8.66e+04 6.82e+04 2.24e+02 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 52712 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -814,8 +699,47 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 32 15 + maximum number of blocks 17 15 current total bytes 0 0 - maximum total bytes 2199712 16001056 - maximum total K-bytes 2200 16002 - maximum total M-bytes 3 17 + maximum total bytes 1060296 22509648 + maximum total K-bytes 1061 22510 + maximum total M-bytes 2 23 + + + NWChem Input Module + ------------------- + + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + + Total times cpu: 0.1s wall: 0.2s diff --git a/QA/tests/cosmo_h2o/cosmo_h2o.out b/QA/tests/cosmo_h2o/cosmo_h2o.out index 80732a77ac..c494cc62d4 100644 --- a/QA/tests/cosmo_h2o/cosmo_h2o.out +++ b/QA/tests/cosmo_h2o/cosmo_h2o.out @@ -1,8 +1,9 @@ argument 1 = cosmo_h2o.nw - + ============================== echo of input deck ============================== +start cosmo_h2o echo title "h2o" geometry nocenter noautosym @@ -28,116 +29,81 @@ end - - - Northwest Computational Chemistry Package (NWChem) 4.6 + + + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, - 1999, 2000, 2001, 2002, 2003, 2004 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = m571 - program = /home/bert/nwchem.latest.p2/bin/LINUX64/nwchem - date = Mon Dec 20 14:39:36 2004 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:27:12 2010 - compiled = Mon Dec 20 14:35:08 PST 2004 - source = /home/bert/nwchem.latest.p2 + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = cosmo_h2o.nw prefix = cosmo_h2o. - data base = ./cosmo_h2o.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo_h2o.db status = startup - nproc = 1 + nproc = 4 time left = -1s - batch job id = 184608 + + Memory information ------------------ - heap = 39321601 doubles = 300.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 52428815 doubles = 400.0 Mbytes (within heap+stack) - total = 52428802 doubles = 400.0 Mbytes - verify = yes - hardfail = no + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = /scratch - - - - + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + h2o --- @@ -148,25 +114,25 @@ end ------ auto-z ------ - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 o 8.0000 0.00000000 0.00000000 -0.04860203 2 h 1.0000 0.75456554 0.00000000 0.52430107 3 h 1.0000 -0.75456554 0.00000000 0.52430107 - + Atomic Mass ----------- - + o 15.994910 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.2874668371 @@ -175,20 +141,29 @@ end X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 1.2468145009 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.94741 2 Stretch 1 3 0.94741 3 Bend 2 1 3 105.58490 - + + + XYZ format geometry + ------------------- + 3 + geometry + o 0.00000000 0.00000000 -0.04860203 + h 0.75456554 0.00000000 0.52430107 + h -0.75456554 0.00000000 0.52430107 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -215,7 +190,7 @@ end library name resolved from: .nwchemrc - library file name is: + library file name is: Basis "ao basis" -> "" (cartesian) ----- @@ -229,21 +204,21 @@ end 1 S 5.29645000E+01 0.232714 1 S 1.68975700E+01 0.470193 1 S 5.79963530E+00 0.358521 - + 2 S 1.55396160E+01 -0.110778 2 S 3.59993360E+00 -0.148026 2 S 1.01376180E+00 1.130767 - + 3 P 1.55396160E+01 0.070874 3 P 3.59993360E+00 0.339753 3 P 1.01376180E+00 0.727159 - + 4 S 2.70005800E-01 1.000000 - + 5 P 2.70005800E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + h (Hydrogen) ------------ Exponent Coefficients @@ -251,11 +226,11 @@ end 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + 3 P 1.10000000E+00 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -307,11 +282,11 @@ end NWChem SCF Module ----------------- - - + + h2o - - + + ao basis = "ao basis" functions = 25 @@ -321,7 +296,7 @@ end charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./cosmo_h2o.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo_h2o.movecs use symmetry = F symmetry adapt = F @@ -335,14 +310,14 @@ end - Forming initial guess at 0.5s + Forming initial guess at 0.0s + - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.75081731 - + Non-variational initial energy ------------------------------ @@ -351,9 +326,9 @@ end 2-e energy = 36.655964 HOMO = -0.474852 LUMO = 0.117559 - - Starting SCF solution at 0.6s + + Starting SCF solution at 0.1s @@ -361,7 +336,7 @@ end Quadratically convergent ROHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- @@ -370,27 +345,34 @@ end #quartets = 3.081D+03 #integrals = 2.937D+04 #direct = 0.0% #cached =100.0% - Integral file = /scratch/cosmo_h2o.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo_h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 21796 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -75.9892268446 8.38D-01 3.47D-01 0.6 - 2 -76.0214334273 1.75D-01 9.15D-02 0.6 - 3 -76.0235574625 1.41D-02 7.51D-03 0.7 - 4 -76.0235721773 1.96D-04 7.59D-05 0.7 - 5 -76.0235721798 7.16D-06 3.64D-06 0.7 - COSMO solvation phase +File balance: exchanges= 0 moved= 0 time= 0.0 + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0307190820 7.10D-02 3.27D-02 0.7 - 2 -76.0312666965 6.15D-03 2.77D-03 0.8 - 3 -76.0312707873 4.90D-04 2.40D-04 0.9 - 4 -76.0312708095 3.82D-05 1.87D-05 1.0 + 1 -75.9892268446 8.38D-01 3.47D-01 0.1 + 2 -76.0214334273 1.75D-01 9.15D-02 0.1 + 3 -76.0235574625 1.41D-02 7.51D-03 0.1 + 4 -76.0235721773 1.96D-04 7.59D-05 0.1 + 5 -76.0235721798 7.16D-06 3.64D-06 0.1 + COSMO solvation phase + printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -76.0307190820 7.10D-02 3.27D-02 0.1 + printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz + 2 -76.0312666965 6.15D-03 2.77D-03 0.1 + printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz + 3 -76.0312707873 4.90D-04 2.40D-04 0.1 + printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz + 4 -76.0312708095 3.82D-05 1.87D-05 0.2 COSMO solvation results ----------------------- @@ -404,11 +386,11 @@ end ------------------ Total SCF energy = -76.031270809541 - One-electron energy = -123.391281533884 - Two-electron energy = 37.994740238545 + One-electron energy = -123.391281533885 + Two-electron energy = 37.994740238546 Nuclear repulsion energy = 9.287466837077 - Time for solution = 0.4s + Time for solution = 0.1s Final eigenvalues @@ -430,72 +412,72 @@ end 13 1.4146 14 1.8005 15 1.8210 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.347292D+00 - MO Center= 7.0D-16, 1.3D-16, 1.2D-01, r^2= 5.0D-01 + MO Center= -1.9D-15, -8.6D-17, 1.2D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.471848 1 O s 6 0.425441 1 O s 1 -0.211284 1 O s - + Vector 3 Occ=2.000000D+00 E=-7.130547D-01 - MO Center= -3.3D-16, -6.3D-17, 1.5D-01, r^2= 7.5D-01 + MO Center= 1.3D-15, -3.6D-17, 1.5D-01, r^2= 7.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.505453 1 O px 7 0.284195 1 O px 16 0.239017 2 H s 21 -0.239017 3 H s - + Vector 4 Occ=2.000000D+00 E=-5.761578D-01 - MO Center= -1.8D-16, 6.0D-17, -1.1D-01, r^2= 6.7D-01 + MO Center= -4.7D-16, 8.4D-17, -1.1D-01, r^2= 6.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.558217 1 O pz 9 0.401384 1 O pz 6 -0.323244 1 O s 2 -0.152186 1 O s - + Vector 5 Occ=2.000000D+00 E=-5.032345D-01 - MO Center= -4.7D-17, -3.1D-16, -2.6D-02, r^2= 6.0D-01 + MO Center= 7.8D-18, 1.6D-16, -2.6D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.635355 1 O py 8 0.504250 1 O py - + Vector 6 Occ=0.000000D+00 E= 2.261109D-01 - MO Center= -3.5D-15, -4.2D-17, 7.1D-01, r^2= 2.6D+00 + MO Center= -6.0D-14, -8.7D-17, 7.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.415599 1 O s 22 -1.049102 3 H s 17 -1.049102 2 H s 9 0.503160 1 O pz 5 0.199578 1 O pz - + Vector 7 Occ=0.000000D+00 E= 3.203393D-01 - MO Center= 7.7D-15, 7.2D-18, 6.9D-01, r^2= 2.8D+00 + MO Center= 6.1D-14, -3.0D-17, 6.9D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.426387 2 H s 22 -1.426387 3 H s 7 -0.854955 1 O px 3 -0.327863 1 O px - + Vector 8 Occ=0.000000D+00 E= 1.012435D+00 - MO Center= 5.3D-14, -7.6D-17, 2.0D-01, r^2= 1.5D+00 + MO Center= -2.3D-15, 2.5D-17, 2.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.772154 2 H s 21 -0.772154 3 H s - 17 -0.572040 2 H s 22 0.572040 3 H s - 12 0.474676 1 O dxz 7 -0.433571 1 O px - + 21 0.772154 3 H s 16 -0.772154 2 H s + 17 0.572040 2 H s 22 -0.572040 3 H s + 12 -0.474676 1 O dxz 7 0.433571 1 O px + Vector 9 Occ=0.000000D+00 E= 1.086779D+00 - MO Center= -4.6D-14, -4.5D-16, -4.7D-02, r^2= 1.3D+00 + MO Center= 9.3D-15, -7.0D-16, -4.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.718110 1 O pz 9 -0.642242 1 O pz - 6 0.444646 1 O s 21 -0.419326 3 H s - 16 -0.419326 2 H s 10 -0.389590 1 O dxx - 22 0.365020 3 H s 17 0.365020 2 H s + 6 0.444646 1 O s 16 -0.419326 2 H s + 21 -0.419326 3 H s 10 -0.389590 1 O dxx + 17 0.365020 2 H s 22 0.365020 3 H s 2 -0.214489 1 O s 15 -0.198587 1 O dzz - + Vector 10 Occ=0.000000D+00 E= 1.126082D+00 - MO Center= 2.2D-15, 3.8D-16, 3.7D-02, r^2= 1.6D+00 + MO Center= -6.4D-15, -2.4D-16, 3.7D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.523023 1 O s 2 -0.863146 1 O s @@ -503,60 +485,60 @@ end 16 0.605767 2 H s 22 -0.524457 3 H s 17 -0.524457 2 H s 13 -0.383966 1 O dyy 5 0.349579 1 O pz 15 -0.276331 1 O dzz - + Vector 11 Occ=0.000000D+00 E= 1.160528D+00 - MO Center= 3.1D-16, 3.7D-16, -5.2D-02, r^2= 1.1D+00 + MO Center= -4.0D-16, 4.2D-16, -5.2D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.043217 1 O py 4 -0.964196 1 O py - + Vector 12 Occ=0.000000D+00 E= 1.291111D+00 - MO Center= 1.7D-14, -5.6D-17, 1.0D-02, r^2= 1.6D+00 + MO Center= -1.1D-14, -3.7D-16, 1.0D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.786324 1 O px 17 -1.011308 2 H s - 22 1.011308 3 H s 3 -0.874649 1 O px - 12 0.292403 1 O dxz 18 0.180175 2 H px - 23 0.180175 3 H px - + 7 1.786324 1 O px 22 1.011308 3 H s + 17 -1.011308 2 H s 3 -0.874649 1 O px + 12 0.292403 1 O dxz 23 0.180175 3 H px + 18 0.180175 2 H px + Vector 13 Occ=0.000000D+00 E= 1.414570D+00 - MO Center= -2.9D-14, -4.7D-16, 4.7D-01, r^2= 1.4D+00 + MO Center= 6.9D-15, 5.1D-16, 4.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.583170 1 O s 2 -1.399477 1 O s - 9 1.077270 1 O pz 22 -0.802569 3 H s - 17 -0.802569 2 H s 10 -0.593338 1 O dxx + 9 1.077270 1 O pz 17 -0.802569 2 H s + 22 -0.802569 3 H s 10 -0.593338 1 O dxx 5 -0.423785 1 O pz 15 -0.348556 1 O dzz 16 -0.326509 2 H s 21 -0.326509 3 H s - + Vector 14 Occ=0.000000D+00 E= 1.800484D+00 - MO Center= 2.2D-15, 2.3D-16, 1.9D-01, r^2= 7.6D-01 + MO Center= 4.3D-15, 5.7D-16, 1.9D-01, r^2= 7.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.168018 1 O dxy 19 0.348640 2 H py 24 -0.348640 3 H py - + Vector 15 Occ=0.000000D+00 E= 1.821007D+00 - MO Center= -8.8D-16, 3.8D-16, 5.1D-02, r^2= 8.2D-01 + MO Center= 1.8D-15, 2.7D-17, 5.1D-02, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.821731 1 O s 15 -0.789986 1 O dzz 9 0.465094 1 O pz 2 -0.284520 1 O s - 13 0.273294 1 O dyy 25 -0.257461 3 H pz - 20 -0.257461 2 H pz 10 0.241754 1 O dxx + 13 0.273294 1 O dyy 20 -0.257461 2 H pz + 25 -0.257461 3 H pz 10 0.241754 1 O dxx 21 -0.226521 3 H s 16 -0.226521 2 H s - + center of mass -------------- - x = -0.00000000 y = 0.00000000 z = 0.02931789 + x = 0.00000000 y = 0.00000000 z = 0.02931789 moments of inertia (a.u.) ------------------ - 2.098117097590 0.000000000000 -0.000000000000 + 2.098117097590 0.000000000000 0.000000000000 0.000000000000 6.196445222521 0.000000000000 - -0.000000000000 0.000000000000 4.098328124931 - + 0.000000000000 0.000000000000 4.098328124931 + Mulliken analysis of the total density -------------------------------------- @@ -565,36 +547,30 @@ end 1 O 8 8.72 2.00 0.89 2.90 0.89 2.01 0.03 2 H 1 0.64 0.48 0.11 0.04 3 H 1 0.64 0.48 0.11 0.04 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- - 0 0 0 0 -0.000000 0.000000 10.000000 - - 1 1 0 0 -0.000000 0.000000 0.000000 + 0 0 0 0 0.000000 0.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.924345 0.000000 1.246815 - + 2 2 0 0 -2.964120 0.000000 4.066508 - 2 1 1 0 -0.000000 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.319620 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.190134 0.000000 2.030795 - - - Parallel integral file used 1 records with 0 large values - Task times cpu: 0.6s wall: 0.6s - - - NWChem Input Module - ------------------- - - + Parallel integral file used 4 records with 0 large values + + + Task times cpu: 0.2s wall: 0.2s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -605,12 +581,11 @@ end ------------------------------ create destroy get put acc scatter gather read&inc -calls: 442 442 3174 2441 2107 0 0 0 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 2.48e+06 1.57e+06 4.66e+05 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 65000 bytes - +calls: 452 452 2092 732 2013 0 0 54 +number of processes/call 1.20e+00 1.26e+00 1.14e+00 0.00e+00 0.00e+00 +bytes total: 2.08e+06 6.93e+05 3.43e+05 0.00e+00 0.00e+00 4.32e+02 +bytes remote: 3.31e+05 1.39e+05 1.75e+05 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 41000 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -619,48 +594,47 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 32 14 + maximum number of blocks 17 14 current total bytes 0 0 - maximum total bytes 1650384 16000984 - maximum total K-bytes 1651 16001 - maximum total M-bytes 2 17 + maximum total bytes 1060264 22509480 + maximum total K-bytes 1061 22510 + maximum total M-bytes 2 23 + + + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.6" (2004), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - T. P. Straatsma, E. Apra, T. L. Windus, E. J. Bylaska, W. de Jong, - S. Hirata, M. Valiev, M. T. Hackler, L. Pollack, R. J. Harrison, - M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, A. A. Auer, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, - G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.6" (2004), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - - Total times cpu: 1.0s wall: 1.1s + Total times cpu: 0.2s wall: 0.3s diff --git a/QA/tests/cosmo_trichloroethene/cosmo_trichloroethene.nw b/QA/tests/cosmo_trichloroethene/cosmo_trichloroethene.nw index 3af5e9678b..5bbcca3827 100644 --- a/QA/tests/cosmo_trichloroethene/cosmo_trichloroethene.nw +++ b/QA/tests/cosmo_trichloroethene/cosmo_trichloroethene.nw @@ -1,3 +1,4 @@ +echo title "Trichloroethene BLYP/DZVP2 solvated (UA Radii)" start trichloro diff --git a/QA/tests/cosmo_trichloroethene/cosmo_trichloroethene.out b/QA/tests/cosmo_trichloroethene/cosmo_trichloroethene.out index e4313379a3..72fe3310a9 100644 --- a/QA/tests/cosmo_trichloroethene/cosmo_trichloroethene.out +++ b/QA/tests/cosmo_trichloroethene/cosmo_trichloroethene.out @@ -1,90 +1,100 @@ -ARMCI configured for 2 cluster nodes argument 1 = cosmo_trichloroethene.nw + + + +============================== echo of input deck ============================== +echo +title "Trichloroethene BLYP/DZVP2 solvated (UA Radii)" + +start trichloro + +charge 0 + +geometry nocenter noautosym +C -0.432708 -0.106760 -0.000110 +C 0.651851 -0.916931 0.000102 +Cl -2.050484 -0.814197 -0.000276 +Cl -0.368033 1.642387 -0.000113 +Cl 2.309119 -0.349158 0.000383 +H 0.544897 -2.001406 0.000149 +end + +basis "ao basis" print +H library "DZVP2 (DFT Orbital)" +C library "DZVP2 (DFT Orbital)" +Cl library "DZVP2 (DFT Orbital)" +end + +dft + mult 1 + xc becke88 lyp + convergence lshift 0.05 + iterations 5000 +end +cosmo + lineq 0 + radius 1.962 + 2.178 + 2.376 + 2.376 + 2.376 + 0.000 +end +task dft energy + + +================================================================================ + + - - - Northwest Computational Chemistry Package (NWChem) 4.1 + + + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, - 1999, 2000, 2001, 2002 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = ng124 - program = /home/bert/nwchem.latest/bin/LINUX64/nwchem - date = Fri Feb 7 12:03:23 2003 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:27:20 2010 - compiled = Fri Feb 7 12:02:51 PST 2003 - source = /home/bert/nwchem.latest + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = cosmo_trichloroethene.nw prefix = trichloro. - data base = ./trichloro.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/trichloro.db status = startup - nproc = 4 + nproc = 4 time left = -1s @@ -92,30 +102,29 @@ ARMCI configured for 2 cluster nodes Memory information ------------------ - heap = 91750396 doubles = 700.0 Mbytes - stack = 91750393 doubles = 700.0 Mbytes - global = 52428800 doubles = 400.0 Mbytes (distinct from heap & stack) - total = 235929589 doubles = 1800.0 Mbytes - verify = yes - hardfail = no + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + NWChem Input Module ------------------- - - - Trichloroethene BLYP/DZVP2 solvated (UA Radii) - ---------------------------------------------- - + + + Trichloroethene BLYP/DZVP2 solvated (UA Radii) + ---------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -124,13 +133,13 @@ ARMCI configured for 2 cluster nodes ------ auto-z ------ - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.43270800 -0.10676000 -0.00011000 @@ -139,14 +148,14 @@ ARMCI configured for 2 cluster nodes 4 Cl 17.0000 -0.36803300 1.64238700 -0.00011300 5 Cl 17.0000 2.30911900 -0.34915800 0.00038300 6 H 1.0000 0.54489700 -2.00140600 0.00014900 - + Atomic Mass ----------- - + C 12.000000 Cl 34.968850 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 311.2008159772 @@ -155,14 +164,14 @@ ARMCI configured for 2 cluster nodes X Y Z ---------------- ---------------- ---------------- -0.0000207870 -0.0000151178 -0.0000018897 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.35375 @@ -180,7 +189,19 @@ ARMCI configured for 2 cluster nodes 13 Torsion 3 1 2 6 0.00144 14 Torsion 4 1 2 5 -0.00108 15 Torsion 4 1 2 6 179.99645 - + + + XYZ format geometry + ------------------- + 6 + geometry + C -0.43270800 -0.10676000 -0.00011000 + C 0.65185100 -0.91693100 0.00010200 + Cl -2.05048400 -0.81419700 -0.00027600 + Cl -0.36803300 1.64238700 -0.00011300 + Cl 2.30911900 -0.34915800 0.00038300 + H 0.54489700 -2.00140600 0.00014900 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -214,6 +235,9 @@ ARMCI configured for 2 cluster nodes + library name resolved from: .nwchemrc + library file name is: + Basis "ao basis" -> "" (cartesian) ----- H (Hydrogen) @@ -224,11 +248,11 @@ ARMCI configured for 2 cluster nodes 1 S 7.48321810E+00 0.073729 1 S 1.77746760E+00 0.295858 1 S 5.19329500E-01 0.715905 - + 2 S 1.54110000E-01 1.000000 - + 3 P 7.50000000E-01 1.000000 - + C (Carbon) ---------- Exponent Coefficients @@ -240,22 +264,22 @@ ARMCI configured for 2 cluster nodes 1 S 1.82854570E+01 0.303476 1 S 6.44871460E+00 0.453521 1 S 2.34185960E+00 0.243059 - + 2 S 5.45953280E+00 -0.077804 2 S 4.78196800E-01 0.571495 - + 3 S 1.45730100E-01 1.000000 - + 4 P 3.42585630E+01 0.005804 4 P 7.86389540E+00 0.040640 4 P 2.34451930E+00 0.155022 4 P 7.96171500E-01 0.353144 4 P 2.72680400E-01 0.455006 - + 5 P 8.92605000E-02 1.000000 - + 6 D 6.00000000E-01 1.000000 - + Cl (Chlorine) ------------- Exponent Coefficients @@ -267,30 +291,30 @@ ARMCI configured for 2 cluster nodes 1 S 1.90028550E+02 -0.269320 1 S 6.62619630E+01 -0.462961 1 S 2.40966080E+01 -0.293712 - + 2 S 5.29332530E+01 0.095477 2 S 5.59230800E+00 -0.593016 2 S 2.09395600E+00 -0.481690 - + 3 S 3.55768590E+00 -0.180750 3 S 4.84746900E-01 0.688959 - + 4 S 1.73304600E-01 1.000000 - + 5 P 5.83201150E+02 -0.003051 5 P 1.35447250E+02 -0.024912 5 P 4.23356250E+01 -0.114711 5 P 1.51542700E+01 -0.314748 5 P 5.68306770E+00 -0.478101 5 P 2.09023900E+00 -0.271770 - + 6 P 1.09799700E+00 -0.278579 6 P 3.82276100E-01 -0.545183 - + 7 P 1.24998500E-01 1.000000 - + 8 D 7.50000000E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -302,13 +326,14 @@ ARMCI configured for 2 cluster nodes Cl DZVP2 (DFT Orbital) 8 19 4s3p1d + NWChem DFT Module ----------------- - - + + Trichloroethene BLYP/DZVP2 solvated (UA Radii) - - + + --------------- -cosmo- solvent @@ -323,15 +348,23 @@ ARMCI configured for 2 cluster nodes solvent radius (ang.) = 0.000 atomic radii = -------------- - 1 6 1.962 - 2 6 2.178 - 3 17 2.376 - 4 17 2.376 - 5 17 2.376 - 6 1 0.000 + 1 6.000 1.962 + 2 6.000 2.178 + 3 17.000 2.376 + 4 17.000 2.376 + 5 17.000 2.376 + 6 1.000 0.000 solvent accessible surface -------------------------- + + ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- + 1 -0.81769955 -0.20174715 -0.00020787 1.962 + 2 1.23181978 -1.73274834 0.00019275 2.178 + 3 -3.87485290 -1.53860923 -0.00052156 2.376 + 4 -0.69548152 3.10366140 -0.00021354 2.376 + 5 4.36360219 -0.65981295 0.00072377 2.376 + 6 1.02970602 -3.78210893 0.00028157 0.000 number of segments per atom = 32 number of points per atom = 128 atom ( nspa, nppa ) @@ -350,7 +383,7 @@ ARMCI configured for 2 cluster nodes Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -368,12 +401,12 @@ ARMCI configured for 2 cluster nodes Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Becke 1988 Exchange Functional 1.00 - Lee-Yang-Parr Correlation Functional 1.00 - + Becke 1988 Exchange Functional 1.000 + Lee-Yang-Parr Correlation Functional 1.000 + Grid Information ---------------- Grid used for XC integration: medium @@ -387,7 +420,7 @@ ARMCI configured for 2 cluster nodes Grid pruning is: on Number of quadrature shells: 407 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -402,7 +435,7 @@ ARMCI configured for 2 cluster nodes dE on: start ASAP start dE off: 2 iters *** iters *** iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -410,14 +443,13 @@ ARMCI configured for 2 cluster nodes CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 2.44D+01 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -1454.14620161 - + Non-variational initial energy ------------------------------ @@ -426,90 +458,104 @@ ARMCI configured for 2 cluster nodes 2-e energy = 859.574682 HOMO = -0.238917 LUMO = 0.023867 - - Time prior to 1st pass: 2.0 - Integral file = ./trichloro.aoints.0 + Time after variat. SCF: 0.6 + Time prior to 1st pass: 0.6 + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/trichloro.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 73 Max. records in file = ****** + Max. records in memory = 73 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 2.470D+05 #integrals = 6.083D+06 #direct = 0.0% #cached =100.0% + #quartets = 2.470D+05 #integrals = 6.084D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 2 moved= 3 time= 0.0 +File balance: exchanges= 3 moved= 8 time= 0.0 - Grid_pts file = ./trichloro.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/trichloro.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 23 Max. recs in file = 10175101 + Max. records in memory = 23 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 86.68 86677340 - Stack Space remaining (MW): 91.75 91749700 + Heap Space remaining (MW): 11.31 11311105 + Stack Space remaining (MW): 16.38 16383372 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -1457.2112691930 -1.77D+03 2.54D-02 1.32D+00 6.3 - d= 0,ls=0.0,diis 2 -1456.7467877863 4.64D-01 2.09D-02 4.45D+00 7.7 - d= 0,ls=0.0,diis 3 -1457.3078082852 -5.61D-01 6.57D-03 2.01D-01 9.0 - d= 0,ls=0.0,diis 4 -1457.3200966128 -1.23D-02 3.93D-03 1.09D-01 10.4 - d= 0,ls=0.0,diis 5 -1457.3349118035 -1.48D-02 1.05D-03 1.02D-02 11.7 - d= 0,ls=0.0,diis 6 -1457.3362593850 -1.35D-03 2.60D-04 4.38D-04 13.1 - d= 0,ls=0.0,diis 7 -1457.3363122401 -5.29D-05 9.86D-05 4.63D-05 14.5 - d= 0,ls=0.0,diis 8 -1457.3363197928 -7.55D-06 1.51D-05 1.35D-06 15.9 - d= 0,ls=0.0,diis 9 -1457.3363199913 -1.98D-07 4.16D-06 5.60D-08 17.2 + d= 0,ls=0.0,diis 1 -1457.2112695236 -1.77D+03 2.54D-02 1.32D+00 2.7 + d= 0,ls=0.0,diis 2 -1456.7467878975 4.64D-01 2.09D-02 4.45D+00 3.6 + d= 0,ls=0.0,diis 3 -1457.3078082791 -5.61D-01 6.57D-03 2.01D-01 4.4 + d= 0,ls=0.0,diis 4 -1457.3200966107 -1.23D-02 3.93D-03 1.09D-01 5.3 + d= 0,ls=0.0,diis 5 -1457.3349118007 -1.48D-02 1.05D-03 1.02D-02 6.2 + d= 0,ls=0.0,diis 6 -1457.3362593831 -1.35D-03 2.60D-04 4.38D-04 7.1 + d= 0,ls=0.0,diis 7 -1457.3363122383 -5.29D-05 9.86D-05 4.63D-05 8.0 + d= 0,ls=0.0,diis 8 -1457.3363197910 -7.55D-06 1.51D-05 1.35D-06 8.9 + d= 0,ls=0.0,diis 9 -1457.3363199894 -1.98D-07 4.16D-06 5.60D-08 9.7 + printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 86.68 86677340 - Stack Space remaining (MW): 91.75 91749700 + Heap Space remaining (MW): 11.31 11311105 + Stack Space remaining (MW): 16.38 16383372 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -1457.3393070878 -2.99D-03 1.46D-03 1.06D-03 19.3 - d= 0,ls=0.0,diis 2 -1457.3395815614 -2.74D-04 4.83D-04 7.17D-04 21.4 - d= 0,ls=0.0,diis 3 -1457.3396258833 -4.43D-05 2.41D-04 5.53D-04 23.5 - d= 0,ls=0.0,diis 4 -1457.3396953093 -6.94D-05 8.74D-05 4.15D-05 25.6 - d= 0,ls=0.0,diis 5 -1457.3396993241 -4.01D-06 3.57D-05 1.42D-05 27.7 - d= 0,ls=0.0,diis 6 -1457.3397010011 -1.68D-06 9.66D-06 6.88D-07 29.7 - d= 0,ls=0.0,diis 7 -1457.3397011424 -1.41D-07 2.84D-06 4.92D-08 31.8 + d= 0,ls=0.0,diis 1 -1457.3393070860 -2.99D-03 1.46D-03 1.06D-03 10.7 + printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz + d= 0,ls=0.0,diis 2 -1457.3395815596 -2.74D-04 4.83D-04 7.17D-04 11.8 + printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz + d= 0,ls=0.0,diis 3 -1457.3396258815 -4.43D-05 2.41D-04 5.53D-04 13.0 + printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz + d= 0,ls=0.0,diis 4 -1457.3396953075 -6.94D-05 8.74D-05 4.15D-05 14.1 + printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz + d= 0,ls=0.0,diis 5 -1457.3396993223 -4.01D-06 3.57D-05 1.42D-05 15.1 + printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz + d= 0,ls=0.0,diis 6 -1457.3397009994 -1.68D-06 9.66D-06 6.88D-07 16.1 + printing cosmo charges for bq module/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/cosmo.xyz + d= 0,ls=0.0,diis 7 -1457.3397011406 -1.41D-07 2.84D-06 4.92D-08 17.1 - Total DFT energy = -1457.339701142372 - One electron energy = -2627.989202810331 - Coulomb energy = 955.246530507552 - Exchange-Corr. energy = -95.699582887318 - Nuclear repulsion energy = 311.200815977165 + Total DFT energy = -1457.339701140586 + One electron energy = -2627.989202821503 + Coulomb energy = 955.246530516828 + Exchange-Corr. energy = -95.699582886433 + Nuclear repulsion energy = 311.200815977165 - Numeric. integr. density = 63.999999299982 + Numeric. integr. density = 63.999999296675 - Total iterative time = 29.8s + Total iterative time = 16.5s COSMO solvation results ----------------------- - gas phase energy = -1457.3363199913 - sol phase energy = -1457.3397011424 + gas phase energy = -1457.3363199894 + sol phase energy = -1457.3397011406 (electrostatic) solvation energy = 0.0033811511 ( 2.12 kcal/mol) - + DFT Final Molecular Orbital Analysis ------------------------------------ - + + Vector 17 Occ=2.000000D+00 E=-7.027794D+00 + MO Center= 2.3D+00, -3.5D-01, 3.8D-04, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.950085 5 Cl py 73 -0.302529 5 Cl px + Vector 18 Occ=2.000000D+00 E=-8.481422D-01 MO Center= -4.5D-01, 1.1D-01, -8.4D-05, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.318979 4 Cl s 33 0.288228 3 Cl s - 2 0.282317 1 C s 51 0.194441 4 Cl s - 53 0.182767 4 Cl s 32 0.175490 3 Cl s - 17 0.165842 2 C s 71 0.164479 5 Cl s - 34 0.161353 3 Cl s - + 52 -0.318979 4 Cl s 33 -0.288228 3 Cl s + 2 -0.282317 1 C s 51 -0.194441 4 Cl s + 53 -0.182767 4 Cl s 32 -0.175490 3 Cl s + 17 -0.165842 2 C s 71 -0.164479 5 Cl s + 34 -0.161353 3 Cl s + Vector 19 Occ=2.000000D+00 E=-7.967762D-01 MO Center= 1.3D+00, -4.2D-01, 2.1D-04, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -517,7 +563,7 @@ File balance: exchanges= 2 moved= 3 time= 0.0 71 -0.502555 5 Cl s 72 -0.304509 5 Cl s 70 -0.303468 5 Cl s 33 0.222379 3 Cl s 17 -0.179093 2 C s - + Vector 20 Occ=2.000000D+00 E=-7.723170D-01 MO Center= -1.0D+00, 3.8D-01, -1.7D-04, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -526,7 +572,7 @@ File balance: exchanges= 2 moved= 3 time= 0.0 53 0.287925 4 Cl s 51 0.270776 4 Cl s 34 -0.269427 3 Cl s 32 -0.252181 3 Cl s 5 0.169595 1 C py - + Vector 21 Occ=2.000000D+00 E=-6.645537D-01 MO Center= 2.3D-01, -4.4D-01, 3.3D-05, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -536,7 +582,7 @@ File balance: exchanges= 2 moved= 3 time= 0.0 72 0.208850 5 Cl s 4 -0.191445 1 C px 19 0.186672 2 C px 52 0.183611 4 Cl s 34 0.179207 3 Cl s 70 0.171298 5 Cl s - + Vector 22 Occ=2.000000D+00 E=-5.187045D-01 MO Center= 6.8D-02, -2.0D-01, 1.1D-05, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -546,16 +592,16 @@ File balance: exchanges= 2 moved= 3 time= 0.0 17 -0.221592 2 C s 20 0.214335 2 C py 52 -0.209057 4 Cl s 53 -0.190148 4 Cl s 88 -0.174063 6 H s 38 -0.169255 3 Cl px - + Vector 23 Occ=2.000000D+00 E=-4.546293D-01 MO Center= -4.5D-01, -6.4D-01, -5.5D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.368968 1 C px 20 -0.368793 2 C py - 38 -0.359493 3 Cl px 76 -0.191545 5 Cl px - 34 -0.173413 3 Cl s 33 -0.166073 3 Cl s - 88 0.159895 6 H s - + 4 0.368968 1 C px 20 0.368793 2 C py + 38 0.359493 3 Cl px 76 0.191545 5 Cl px + 34 0.173413 3 Cl s 33 0.166073 3 Cl s + 88 -0.159895 6 H s + Vector 24 Occ=2.000000D+00 E=-4.400886D-01 MO Center= 5.4D-01, 1.2D-01, 7.1D-05, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -564,7 +610,7 @@ File balance: exchanges= 2 moved= 3 time= 0.0 58 0.353275 4 Cl py 76 0.301763 5 Cl px 77 0.185927 5 Cl py 4 -0.184520 1 C px 53 -0.170477 4 Cl s 72 -0.160780 5 Cl s - + Vector 25 Occ=2.000000D+00 E=-3.824413D-01 MO Center= 3.4D-01, -3.4D-01, 6.6D-05, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -574,15 +620,15 @@ File balance: exchanges= 2 moved= 3 time= 0.0 5 -0.210531 1 C py 19 0.206702 2 C px 88 -0.176329 6 H s 4 -0.165717 1 C px 73 -0.164370 5 Cl px - + Vector 26 Occ=2.000000D+00 E=-3.752310D-01 MO Center= -3.0D-01, -1.3D-04, -7.0D-05, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.423551 1 C pz 59 -0.355358 4 Cl pz - 40 -0.326291 3 Cl pz 21 0.283826 2 C pz - 78 -0.222855 5 Cl pz - + 6 -0.423551 1 C pz 59 0.355358 4 Cl pz + 40 0.326291 3 Cl pz 21 -0.283826 2 C pz + 78 0.222855 5 Cl pz + Vector 27 Occ=2.000000D+00 E=-3.176712D-01 MO Center= 1.2D+00, -3.0D-01, 2.1D-04, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -590,7 +636,7 @@ File balance: exchanges= 2 moved= 3 time= 0.0 78 0.635367 5 Cl pz 40 -0.297506 3 Cl pz 81 -0.258254 5 Cl pz 75 -0.244370 5 Cl pz 59 -0.239257 4 Cl pz 21 -0.229168 2 C pz - + Vector 28 Occ=2.000000D+00 E=-3.108367D-01 MO Center= -1.0D+00, 4.5D-01, -1.8D-04, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -598,34 +644,34 @@ File balance: exchanges= 2 moved= 3 time= 0.0 57 -0.535827 4 Cl px 39 0.387641 3 Cl py 38 -0.342004 3 Cl px 60 0.223761 4 Cl px 54 0.205431 4 Cl px 42 -0.163869 3 Cl py - + Vector 29 Occ=2.000000D+00 E=-2.990002D-01 MO Center= -1.1D+00, 4.6D-01, -1.9D-04, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.582641 4 Cl pz 40 -0.552905 3 Cl pz - 62 -0.256199 4 Cl pz 43 0.245137 3 Cl pz - 56 -0.222650 4 Cl pz 37 0.211564 3 Cl pz - + 59 -0.582641 4 Cl pz 40 0.552905 3 Cl pz + 62 0.256199 4 Cl pz 43 -0.245137 3 Cl pz + 56 0.222650 4 Cl pz 37 -0.211564 3 Cl pz + Vector 30 Occ=2.000000D+00 E=-2.912324D-01 MO Center= 5.2D-01, -2.9D-01, 9.8D-05, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.552967 5 Cl py 39 0.446158 3 Cl py - 57 0.289317 4 Cl px 80 -0.247589 5 Cl py - 74 -0.211568 5 Cl py 42 -0.193116 3 Cl py - 36 -0.170057 3 Cl py - + 77 -0.552967 5 Cl py 39 -0.446158 3 Cl py + 57 -0.289317 4 Cl px 80 0.247589 5 Cl py + 74 0.211568 5 Cl py 42 0.193116 3 Cl py + 36 0.170057 3 Cl py + Vector 31 Occ=2.000000D+00 E=-2.802344D-01 MO Center= 3.6D-01, 1.5D-01, 5.8D-05, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.494608 5 Cl py 57 -0.478736 4 Cl px - 39 -0.392819 3 Cl py 80 -0.218958 5 Cl py - 60 0.207658 4 Cl px 74 -0.188614 5 Cl py - 76 -0.187550 5 Cl px 54 0.181730 4 Cl px - 42 0.171968 3 Cl py - + 77 -0.494608 5 Cl py 57 0.478736 4 Cl px + 39 0.392819 3 Cl py 80 0.218958 5 Cl py + 60 -0.207658 4 Cl px 74 0.188614 5 Cl py + 76 0.187550 5 Cl px 54 -0.181730 4 Cl px + 42 -0.171968 3 Cl py + Vector 32 Occ=2.000000D+00 E=-2.249848D-01 MO Center= 2.0D-01, -2.7D-01, 1.9D-05, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -634,17 +680,17 @@ File balance: exchanges= 2 moved= 3 time= 0.0 78 -0.390180 5 Cl pz 40 -0.341613 3 Cl pz 59 -0.299933 4 Cl pz 81 0.221780 5 Cl pz 43 0.193681 3 Cl pz 62 0.179238 4 Cl pz - + Vector 33 Occ=0.000000D+00 E=-6.021592D-02 MO Center= 1.5D-01, -4.6D-01, -2.3D-04, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.648001 1 C pz 24 -0.624858 2 C pz - 9 0.623376 1 C pz 21 -0.594888 2 C pz - 81 0.236226 5 Cl pz 62 -0.234157 4 Cl pz - 43 -0.224307 3 Cl pz 78 -0.196852 5 Cl pz - 59 0.189239 4 Cl pz 40 0.160839 3 Cl pz - + 6 -0.648001 1 C pz 24 0.624858 2 C pz + 9 -0.623376 1 C pz 21 0.594888 2 C pz + 81 -0.236226 5 Cl pz 62 0.234157 4 Cl pz + 43 0.224307 3 Cl pz 78 0.196852 5 Cl pz + 59 -0.189239 4 Cl pz 40 -0.160839 3 Cl pz + Vector 34 Occ=0.000000D+00 E=-5.465988D-02 MO Center= -9.5D-01, -1.4D-01, 7.7D-05, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -654,17 +700,17 @@ File balance: exchanges= 2 moved= 3 time= 0.0 38 -0.450177 3 Cl px 4 0.426405 1 C px 61 -0.388536 4 Cl py 2 -0.338350 1 C s 58 0.291325 4 Cl py 7 0.286121 1 C px - + Vector 35 Occ=0.000000D+00 E=-4.032466D-02 MO Center= 5.7D-01, 2.4D-01, 7.1D-05, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.619403 1 C s 5 -0.539072 1 C py - 18 -0.515414 2 C s 53 0.514325 4 Cl s - 61 -0.503885 4 Cl py 19 -0.459204 2 C px - 79 -0.447016 5 Cl px 72 0.433456 5 Cl s - 8 -0.406321 1 C py 58 0.399579 4 Cl py - + 3 0.619403 1 C s 5 0.539072 1 C py + 18 0.515414 2 C s 53 -0.514325 4 Cl s + 61 0.503885 4 Cl py 19 0.459204 2 C px + 79 0.447016 5 Cl px 72 -0.433456 5 Cl s + 8 0.406321 1 C py 58 -0.399579 4 Cl py + Vector 36 Occ=0.000000D+00 E= 3.661708D-02 MO Center= 4.3D-01, -6.3D-01, 8.3D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -674,7 +720,7 @@ File balance: exchanges= 2 moved= 3 time= 0.0 79 0.559222 5 Cl px 89 -0.511422 6 H s 4 -0.474774 1 C px 23 0.445160 2 C py 3 -0.413947 1 C s 5 -0.396000 1 C py - + Vector 37 Occ=0.000000D+00 E= 1.093417D-01 MO Center= 5.2D-01, -7.5D-01, 8.9D-05, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -684,7 +730,7 @@ File balance: exchanges= 2 moved= 3 time= 0.0 8 1.209847 1 C py 23 0.916341 2 C py 72 0.780295 5 Cl s 53 -0.721205 4 Cl s 34 -0.418496 3 Cl s 61 0.381053 4 Cl py - + Vector 38 Occ=0.000000D+00 E= 1.546774D-01 MO Center= 1.2D-01, -1.1D+00, 1.3D-05, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -694,26 +740,26 @@ File balance: exchanges= 2 moved= 3 time= 0.0 41 0.476760 3 Cl px 61 0.369994 4 Cl py 19 -0.355744 2 C px 89 0.353979 6 H s 34 0.326227 3 Cl s 79 0.297434 5 Cl px - + Vector 39 Occ=0.000000D+00 E= 1.793147D-01 MO Center= -3.0D-01, 2.6D-01, -1.3D-04, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 3.296235 1 C py 53 -1.535501 4 Cl s - 23 -1.409608 2 C py 18 0.950784 2 C s - 34 0.791255 3 Cl s 22 -0.782564 2 C px - 72 0.553466 5 Cl s 61 0.534547 4 Cl py - 5 -0.504917 1 C py 42 -0.369988 3 Cl py - + 8 -3.296235 1 C py 53 1.535501 4 Cl s + 23 1.409608 2 C py 18 -0.950784 2 C s + 34 -0.791255 3 Cl s 22 0.782564 2 C px + 72 -0.553466 5 Cl s 61 -0.534547 4 Cl py + 5 0.504917 1 C py 42 0.369988 3 Cl py + Vector 40 Occ=0.000000D+00 E= 1.869451D-01 MO Center= 1.9D-01, -6.5D-01, -2.9D-05, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -0.795028 2 C pz 21 0.597797 2 C pz - 9 -0.540981 1 C pz 6 0.397748 1 C pz - 40 -0.214664 3 Cl pz 59 -0.192073 4 Cl pz - 78 -0.180162 5 Cl pz - + 24 0.795028 2 C pz 21 -0.597797 2 C pz + 9 0.540981 1 C pz 6 -0.397748 1 C pz + 40 0.214664 3 Cl pz 59 0.192073 4 Cl pz + 78 0.180162 5 Cl pz + Vector 41 Occ=0.000000D+00 E= 2.150894D-01 MO Center= -4.3D-01, -4.7D-01, -9.0D-05, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -723,7 +769,7 @@ File balance: exchanges= 2 moved= 3 time= 0.0 3 -0.899388 1 C s 72 0.764456 5 Cl s 8 0.679888 1 C py 60 -0.605841 4 Cl px 42 0.507960 3 Cl py 23 -0.467104 2 C py - + Vector 42 Occ=0.000000D+00 E= 2.280061D-01 MO Center= 4.2D-01, -5.2D-01, 4.5D-05, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -733,26 +779,26 @@ File balance: exchanges= 2 moved= 3 time= 0.0 7 1.076652 1 C px 22 -0.961976 2 C px 53 -0.923140 4 Cl s 34 0.661192 3 Cl s 72 0.623725 5 Cl s 61 0.566951 4 Cl py - + Vector 43 Occ=0.000000D+00 E= 2.609641D-01 MO Center= -4.3D-02, -4.5D-01, -3.2D-05, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.875773 1 C pz 24 1.691662 2 C pz - 6 0.593367 1 C pz 21 -0.515163 2 C pz - 59 -0.291971 4 Cl pz 81 -0.208817 5 Cl pz - 43 0.198287 3 Cl pz 40 -0.163171 3 Cl pz - + 9 1.875773 1 C pz 24 -1.691662 2 C pz + 6 -0.593367 1 C pz 21 0.515163 2 C pz + 59 0.291971 4 Cl pz 81 0.208817 5 Cl pz + 43 -0.198287 3 Cl pz 40 0.163171 3 Cl pz + Vector 44 Occ=0.000000D+00 E= 2.888960D-01 MO Center= 4.4D-01, -2.6D-01, 1.1D-04, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -1.232505 2 C s 3 1.012177 1 C s - 79 -0.993690 5 Cl px 41 -0.981076 3 Cl px - 76 -0.615310 5 Cl px 38 -0.592936 3 Cl px - 80 -0.467227 5 Cl py 7 0.458351 1 C px - 60 -0.425925 4 Cl px 72 0.310072 5 Cl s - + 18 1.232505 2 C s 3 -1.012177 1 C s + 79 0.993690 5 Cl px 41 0.981076 3 Cl px + 76 0.615310 5 Cl px 38 0.592936 3 Cl px + 80 0.467227 5 Cl py 7 -0.458351 1 C px + 60 0.425925 4 Cl px 72 -0.310072 5 Cl s + Vector 45 Occ=0.000000D+00 E= 3.012984D-01 MO Center= -3.6D-01, 8.1D-01, -6.6D-05, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -762,7 +808,7 @@ File balance: exchanges= 2 moved= 3 time= 0.0 89 0.520146 6 H s 18 -0.469727 2 C s 23 0.409214 2 C py 79 0.406762 5 Cl px 39 -0.384318 3 Cl py 80 0.367811 5 Cl py - + Vector 46 Occ=0.000000D+00 E= 3.280555D-01 MO Center= 7.2D-01, 4.5D-01, 9.7D-05, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -772,37 +818,37 @@ File balance: exchanges= 2 moved= 3 time= 0.0 57 -0.667347 4 Cl px 80 -0.613476 5 Cl py 7 0.575310 1 C px 76 0.524875 5 Cl px 18 -0.518754 2 C s 42 0.425830 3 Cl py - + Vector 47 Occ=0.000000D+00 E= 3.373675D-01 MO Center= 3.2D-01, -4.1D-03, 8.7D-05, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 81 -0.916854 5 Cl pz 78 -0.718458 5 Cl pz - 43 0.696124 3 Cl pz 62 -0.647001 4 Cl pz - 40 0.599358 3 Cl pz 59 -0.541324 4 Cl pz - 24 0.368436 2 C pz 75 0.194240 5 Cl pz - 37 -0.162442 3 Cl pz - + 81 0.916854 5 Cl pz 78 0.718458 5 Cl pz + 43 -0.696124 3 Cl pz 62 0.647001 4 Cl pz + 40 -0.599358 3 Cl pz 59 0.541324 4 Cl pz + 24 -0.368436 2 C pz 75 -0.194240 5 Cl pz + 37 0.162442 3 Cl pz + Vector 48 Occ=0.000000D+00 E= 3.453038D-01 MO Center= -5.5D-01, -4.1D-01, -4.7D-05, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.951951 1 C s 42 -0.859876 3 Cl py - 8 0.768476 1 C py 53 -0.732406 4 Cl s - 17 0.496182 2 C s 23 0.494083 2 C py - 39 -0.478266 3 Cl py 89 0.462355 6 H s - 80 -0.421671 5 Cl py 52 0.338771 4 Cl s - + 3 0.951950 1 C s 42 0.859876 3 Cl py + 8 -0.768476 1 C py 53 0.732406 4 Cl s + 17 -0.496182 2 C s 23 -0.494083 2 C py + 39 0.478266 3 Cl py 89 -0.462355 6 H s + 80 0.421671 5 Cl py 52 -0.338771 4 Cl s + Vector 49 Occ=0.000000D+00 E= 3.595536D-01 MO Center= 7.4D-01, -2.1D-01, 1.3D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 80 -0.676190 5 Cl py 3 0.593724 1 C s - 61 0.582796 4 Cl py 2 -0.570270 1 C s - 77 -0.460620 5 Cl py 23 0.370610 2 C py - 58 0.368482 4 Cl py 19 -0.357764 2 C px - 4 -0.352701 1 C px 18 0.348104 2 C s - + 80 0.676190 5 Cl py 3 -0.593724 1 C s + 61 -0.582796 4 Cl py 2 0.570270 1 C s + 77 0.460620 5 Cl py 23 -0.370610 2 C py + 58 -0.368482 4 Cl py 19 0.357763 2 C px + 4 0.352701 1 C px 18 -0.348104 2 C s + Vector 50 Occ=0.000000D+00 E= 3.756665D-01 MO Center= -1.3D+00, -1.4D-01, -1.9D-04, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -812,7 +858,7 @@ File balance: exchanges= 2 moved= 3 time= 0.0 59 -0.508274 4 Cl pz 24 -0.342579 2 C pz 81 -0.315980 5 Cl pz 6 -0.271187 1 C pz 78 -0.262381 5 Cl pz 37 0.220282 3 Cl pz - + Vector 51 Occ=0.000000D+00 E= 3.793382D-01 MO Center= -1.0D+00, -5.4D-01, -1.9D-04, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -822,7 +868,7 @@ File balance: exchanges= 2 moved= 3 time= 0.0 39 -0.781534 3 Cl py 89 -0.758861 6 H s 3 0.671401 1 C s 60 -0.511234 4 Cl px 34 0.501363 3 Cl s 20 -0.340686 2 C py - + Vector 52 Occ=0.000000D+00 E= 3.902440D-01 MO Center= 9.3D-01, 5.9D-01, 1.3D-04, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -832,36 +878,36 @@ File balance: exchanges= 2 moved= 3 time= 0.0 78 0.749350 5 Cl pz 59 -0.716631 4 Cl pz 40 0.243248 3 Cl pz 75 -0.197633 5 Cl pz 67 -0.189072 4 Cl dyz 56 0.188416 4 Cl pz - + Vector 53 Occ=0.000000D+00 E= 4.096332D-01 MO Center= 5.9D-01, 2.0D-01, 8.4D-05, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.121658 2 C py 80 1.041374 5 Cl py + 23 -1.121658 2 C py 80 1.041373 5 Cl py 7 0.941176 1 C px 60 -0.930536 4 Cl px 89 -0.863920 6 H s 18 0.855305 2 C s 77 0.685524 5 Cl py 57 -0.606723 4 Cl px 34 0.524796 3 Cl s 19 -0.407653 2 C px - + Vector 54 Occ=0.000000D+00 E= 4.610458D-01 MO Center= 1.3D-02, -2.1D-01, -2.3D-05, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 2.853477 2 C py 89 2.325837 6 H s - 8 -2.096987 1 C py 18 -1.824540 2 C s - 22 1.811288 2 C px 7 -1.578161 1 C px - 72 -0.959696 5 Cl s 34 -0.871378 3 Cl s - 41 0.641030 3 Cl px 38 0.613796 3 Cl px - + 23 -2.853477 2 C py 89 -2.325837 6 H s + 8 2.096987 1 C py 18 1.824540 2 C s + 22 -1.811288 2 C px 7 1.578161 1 C px + 72 0.959696 5 Cl s 34 0.871378 3 Cl s + 41 -0.641030 3 Cl px 38 -0.613796 3 Cl px + Vector 55 Occ=0.000000D+00 E= 6.522729D-01 MO Center= -6.7D-01, 2.6D-01, -1.1D-04, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 67 0.983703 4 Cl dyz 46 0.885617 3 Cl dxz - 14 -0.569456 1 C dyz 84 0.440721 5 Cl dxz - 12 -0.339714 1 C dxz 48 0.249013 3 Cl dyz - 27 -0.228753 2 C dxz 29 -0.160660 2 C dyz - + 67 -0.983703 4 Cl dyz 46 -0.885617 3 Cl dxz + 14 0.569456 1 C dyz 84 -0.440721 5 Cl dxz + 12 0.339714 1 C dxz 48 -0.249013 3 Cl dyz + 27 0.228753 2 C dxz 29 0.160660 2 C dyz + center of mass -------------- @@ -872,36 +918,30 @@ File balance: exchanges= 2 moved= 3 time= 0.0 485.619892866209 -4.802683739175 -0.191482623359 -4.802683739175 1235.085508017877 0.016380550691 -0.191482623359 0.016380550691 1720.705339946829 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -32.000000 -32.000000 64.000000 - + 1 1 0 0 -0.022466 -0.011222 -0.011222 -0.000021 1 0 1 0 -0.506239 -0.253112 -0.253112 -0.000015 1 0 0 1 0.000025 0.000014 0.000014 -0.000002 - + 2 2 0 0 -37.728231 -319.535531 -319.535531 601.342831 2 1 1 0 0.044549 0.022335 0.022335 -0.000122 2 1 0 1 -0.000021 -0.046663 -0.046663 0.093306 2 0 2 0 -34.076919 -139.020767 -139.020767 243.964615 2 0 1 1 -0.000121 0.004219 0.004219 -0.008560 2 0 0 2 -37.607527 -18.803771 -18.803771 0.000015 - - - Parallel integral file used 141 records with 0 large values - Task times cpu: 32.0s wall: 40.7s - - - NWChem Input Module - ------------------- - - + Parallel integral file used 142 records with 0 large values + + + Task times cpu: 17.1s wall: 18.3s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -912,12 +952,11 @@ File balance: exchanges= 2 moved= 3 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 238 238 1.47e+04 5972 1.31e+04 0 0 0 -number of processes/call 1.30e+00 1.19e+00 1.04e+00 0.00e+00 0.00e+00 -bytes total: 4.66e+07 5.81e+06 3.61e+07 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 3.04e+07 2.50e+06 2.52e+07 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 740328 bytes - +calls: 241 241 1.41e+04 1060 6922 0 0 226 +number of processes/call 1.16e+00 1.33e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 3.52e+07 7.17e+06 1.39e+07 0.00e+00 0.00e+00 1.81e+03 +bytes remote: 1.99e+07 2.90e+06 9.05e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 778744 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -926,46 +965,47 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 21 44 + maximum number of blocks 23 48 current total bytes 0 0 - maximum total bytes 40584184 1321162792 - maximum total K-bytes 40585 1321163 - maximum total M-bytes 41 1322 + maximum total bytes 40583168 22513696 + maximum total K-bytes 40584 22514 + maximum total M-bytes 41 23 + + + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.1" (2002), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - R. J. Harrison, J. A. Nichols, T. P. Straatsma, M. Dupuis, - E. J. Bylaska, G. I. Fann, T. L. Windus, E. Apra, W. de Jong, - S. Hirata, M. T. Hackler, J. Anchell, D. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, - H. Fruchtl, E. Glendening, M. Gutowski, K. Hirao, A. Hess, - J. Jaffe, B. Johnson, J. Ju, R. Kendall, R. Kobayashi, R. Kutteh, - Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, - J. Nieplocha, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, - G. Thomas, J. van Lenthe, K. Wolinski, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.1" (2002), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - - Total times cpu: 32.1s wall: 41.4s + Total times cpu: 17.1s wall: 18.3s diff --git a/QA/tests/crown/crown_md.nw b/QA/tests/crown/crown_md.nw index 375166d3ae..02c8a8adc4 100644 --- a/QA/tests/crown/crown_md.nw +++ b/QA/tests/crown/crown_md.nw @@ -1,3 +1,4 @@ +echo memory noverify heap 1 mb stack 48 mb global 24 mb start crown_job diff --git a/QA/tests/dft_bsse/dft_bsse.nw b/QA/tests/dft_bsse/dft_bsse.nw index a80cf4fefb..8c6dabfb3f 100644 --- a/QA/tests/dft_bsse/dft_bsse.nw +++ b/QA/tests/dft_bsse/dft_bsse.nw @@ -1,3 +1,4 @@ +echo start dft_bsse charge 0 diff --git a/QA/tests/dft_cr2/dft_cr2.out b/QA/tests/dft_cr2/dft_cr2.out index d256ce176e..631e553117 100644 --- a/QA/tests/dft_cr2/dft_cr2.out +++ b/QA/tests/dft_cr2/dft_cr2.out @@ -3,7 +3,7 @@ ============================== echo of input deck ============================== -# $Id: dft_cr2.out,v 1.1 2006-01-07 01:15:49 edo Exp $ +# $Id: dft_cr2.nw,v 1.1 2006-01-07 01:15:49 edo Exp $ echo @@ -78,7 +78,7 @@ task dft optimize - Northwest Computational Chemistry Package (NWChem) 4.7 + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ @@ -86,79 +86,43 @@ task dft optimize Pacific Northwest National Laboratory Richland, WA 99352 - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, - 1999, 2000, 2001, 2002, 2003, 2004 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = grissino - program = /home/edo/nwchem/bin/LINUX64/nwchem - date = Fri Jan 6 17:08:16 2006 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:30:45 2010 - compiled = Fri Jan 6 17:05:35 PST 2006 - source = /home/edo/nwchem + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = dft_cr2.nw prefix = dft_cr2. - data base = ./dft_cr2.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.db status = startup - nproc = 2 + nproc = 4 time left = -1s @@ -166,19 +130,19 @@ task dft optimize Memory information ------------------ - heap = 13107201 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428802 doubles = 400.0 Mbytes - verify = yes - hardfail = no + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - 0 permanent = . - 0 scratch = . + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir @@ -366,7 +330,7 @@ task dft optimize library name resolved from: .nwchemrc - library file name is: + library file name is: @@ -380,6 +344,7 @@ task dft optimize Deleted DRIVER restart files + NWChem DFT Module ----------------- @@ -519,7 +484,6 @@ task dft optimize CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-10 - Spatial weight screening/radius(au): 1.81D+01 Superposition of Atomic Density Guess @@ -529,67 +493,67 @@ task dft optimize Time after variat. SCF: 0.2 Time prior to 1st pass: 0.2 - Integral file = ./dft_cr2.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 7 Max. records in file = 24026 - No. of bits per label = 8 No. of bits per value = 64 - - #quartets = 1.814D+04 #integrals = 1.250D+05 #direct = 0.0% #cached =100.0% + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 20851 + No. of bits per label = 8 No. of bits per value = 64 + + File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./dft_cr2.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 13 Max. recs in file = 128136 + Max. records in memory = 7 Max. recs in file = 111204 !! scf_movecs_sym_adapt: 45 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 45 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 45 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 45 vectors were symmetry contaminated Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.48 12484865 - Stack Space remaining (MW): 13.11 13106673 + Heap Space remaining (MW): 16.03 16032007 + Stack Space remaining (MW): 16.38 16383473 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1044.5197039111 -1.04D+03 1.90D-02 1.45D+00 1.3 + d= 0,ls=0.0,diis 1 -1044.5197039111 -1.04D+03 1.90D-02 1.45D+00 0.7 1.80D-02 4.24D-01 - !! scf_movecs_sym_adapt: 39 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 29 vectors were symmetry contaminated - !! scf_movecs_sym_adapt: 33 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 37 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated - d= 0,ls=0.0,diis 2 -1044.0476888015 4.72D-01 1.31D-02 8.60D-01 1.5 + d= 0,ls=0.0,diis 2 -1044.0476888015 4.72D-01 1.31D-02 8.60D-01 0.8 2.15D-03 3.68D-01 !! scf_movecs_sym_adapt: 39 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated @@ -598,72 +562,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated - d= 0,ls=0.0,diis 3 -1044.0489213309 -1.23D-03 7.87D-03 5.96D-01 1.8 + d= 0,ls=0.0,diis 3 -1044.0489213309 -1.23D-03 7.87D-03 5.96D-01 0.9 2.00D-03 3.93D-01 - !! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 32 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 33 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 4 -1044.1503016357 -1.01D-01 2.35D-03 6.80D-02 2.0 - 2.21D-04 1.81D-02 - !! scf_movecs_sym_adapt: 39 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 35 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 23 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 5 -1044.1599216128 -9.62D-03 3.05D-04 8.18D-05 2.2 - 4.04D-05 5.41D-05 - - !! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated - - Symmetry fudging - !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated - !! scf_movecs_sym_adapt: 35 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 6 -1044.1599364501 -1.48D-05 8.90D-05 5.39D-05 2.5 - 1.50D-05 1.45D-05 - - !! scf_movecs_sym_adapt: 39 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated - - !! scf_movecs_sym_adapt: 34 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 32 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated - d= 0,ls=0.0,diis 7 -1044.1599480595 -1.16D-05 2.52D-06 1.84D-08 2.7 - 3.08D-06 2.65D-08 + d= 0,ls=0.0,diis 4 -1044.1503016357 -1.01D-01 2.35D-03 6.80D-02 1.1 + 2.21D-04 1.81D-02 !! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated @@ -672,244 +588,298 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 32 vectors were symmetry contaminated - !! scf_movecs_sym_adapt: 33 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated - d= 0,ls=0.0,diis 8 -1044.1599480657 -6.25D-09 4.99D-07 1.70D-09 2.9 - 1.11D-06 5.22D-09 + d= 0,ls=0.0,diis 5 -1044.1599216128 -9.62D-03 3.05D-04 8.18D-05 1.2 + 4.04D-05 5.41D-05 !! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 35 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 9 -1044.1599480672 -1.49D-09 4.80D-08 3.47D-11 3.1 - 5.62D-08 4.16D-11 - - !! scf_movecs_sym_adapt: 37 vectors were symmetry contaminated - - Symmetry fudging - !! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 35 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 21 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -1044.1599364501 -1.48D-05 8.90D-05 5.39D-05 1.4 + 1.50D-05 1.45D-05 + + !! scf_movecs_sym_adapt: 39 vectors were symmetry contaminated + + Symmetry fudging + !! scf_movecs_sym_adapt: 33 vectors were symmetry contaminated + + !! scf_movecs_sym_adapt: 33 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 7 -1044.1599480595 -1.16D-05 2.52D-06 1.84D-08 1.5 + 3.08D-06 2.65D-08 + + !! scf_movecs_sym_adapt: 39 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 35 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 8 -1044.1599480657 -6.25D-09 4.99D-07 1.70D-09 1.6 + 1.11D-06 5.22D-09 + + !! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated + Symmetry fudging !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated - d= 0,ls=0.0,diis 10 -1044.1599480672 -1.09D-11 1.57D-09 6.30D-14 3.4 + d= 0,ls=0.0,diis 9 -1044.1599480672 -1.48D-09 4.80D-08 3.47D-11 1.8 + 5.62D-08 4.16D-11 + + !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 33 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 10 -1044.1599480672 -7.73D-12 1.57D-09 6.30D-14 1.9 9.35D-10 2.89D-14 - Total DFT energy = -1044.159948067209 - One electron energy = -1438.396449591387 - Coulomb energy = 442.731933771988 - Exchange-Corr. energy = -48.495432247810 + Total DFT energy = -1044.159948067207 + One electron energy = -1438.396449591389 + Coulomb energy = 442.731933771993 + Exchange-Corr. energy = -48.495432247811 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 24.000000022990 - Total iterative time = 3.1s + Total iterative time = 1.8s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 2 Occ=1.000000D+00 E=-2.414530D+01 Symmetry=a1 - MO Center= 1.2D-19, -3.6D-18, 6.1D-17, r^2= 2.9D-02 + Vector 1 Occ=1.000000D+00 E=-2.144090D+02 Symmetry=a1 + MO Center= -1.8D-18, 2.6D-18, -4.9D-19, r^2= 1.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.618030 1 Cr s 3 0.492274 1 Cr s - 2 -0.338598 1 Cr s 1 -0.152180 1 Cr s + 2 -0.616893 1 Cr s 1 -0.457608 1 Cr s + + Vector 2 Occ=1.000000D+00 E=-2.414530D+01 Symmetry=a1 + MO Center= -7.2D-19, 2.2D-18, 1.3D-17, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.618030 1 Cr s 3 -0.492274 1 Cr s + 2 0.338598 1 Cr s 1 0.152180 1 Cr s Vector 3 Occ=1.000000D+00 E=-2.052575D+01 Symmetry=a1 - MO Center= -7.2D-18, -7.3D-18, -7.2D-17, r^2= 2.3D-02 + MO Center= -7.5D-18, -7.5D-18, -1.4D-17, r^2= 2.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -0.913416 1 Cr pz + 14 0.913416 1 Cr pz - Vector 4 Occ=1.000000D+00 E=-2.052575D+01 Symmetry=b2 - MO Center= -9.4D-30, 2.0D-27, 4.9D-18, r^2= 2.3D-02 + Vector 4 Occ=1.000000D+00 E=-2.052575D+01 Symmetry=b1 + MO Center= -2.4D-27, -4.5D-30, -1.6D-17, r^2= 2.3D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.913416 1 Cr px + + Vector 5 Occ=1.000000D+00 E=-2.052575D+01 Symmetry=b2 + MO Center= -4.5D-30, -2.4D-28, 1.6D-18, r^2= 2.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.913416 1 Cr py - Vector 5 Occ=1.000000D+00 E=-2.052575D+01 Symmetry=b1 - MO Center= 1.2D-28, -9.4D-30, -8.8D-18, r^2= 2.3D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 -0.913416 1 Cr px - Vector 6 Occ=1.000000D+00 E=-2.681761D+00 Symmetry=a1 - MO Center= 5.6D-19, 2.6D-18, 8.8D-16, r^2= 2.7D-01 + MO Center= 1.9D-18, -2.2D-18, 1.3D-16, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.657559 1 Cr s 6 0.590640 1 Cr s - 4 -0.493604 1 Cr s 3 -0.287939 1 Cr s + 5 -0.657559 1 Cr s 6 -0.590640 1 Cr s + 4 0.493604 1 Cr s 3 0.287939 1 Cr s Vector 7 Occ=1.000000D+00 E=-1.677230D+00 Symmetry=b2 - MO Center= 3.8D-33, 5.4D-26, 1.9D-16, r^2= 3.1D-01 + MO Center= 5.0D-33, 6.3D-27, 6.5D-17, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -0.789780 1 Cr py 13 0.362810 1 Cr py 16 -0.324496 1 Cr py Vector 8 Occ=1.000000D+00 E=-1.677230D+00 Symmetry=b1 - MO Center= 1.2D-26, 4.2D-33, 1.2D-16, r^2= 3.1D-01 + MO Center= 2.0D-26, 3.4D-33, 9.8D-17, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.789780 1 Cr px 12 0.362810 1 Cr px - 15 -0.324496 1 Cr px + 18 0.789780 1 Cr px 12 -0.362810 1 Cr px + 15 0.324496 1 Cr px Vector 9 Occ=1.000000D+00 E=-1.677230D+00 Symmetry=a1 - MO Center= -2.7D-16, -3.1D-16, -5.5D-16, r^2= 3.1D-01 + MO Center= -2.7D-16, -2.7D-16, 4.2D-16, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.789780 1 Cr pz 14 0.362810 1 Cr pz 17 -0.324496 1 Cr pz Vector 10 Occ=1.000000D+00 E=-1.519869D-01 Symmetry=a1 - MO Center= 2.5D-19, -9.4D-18, 1.0D-14, r^2= 3.7D+00 + MO Center= -9.0D-19, 7.0D-18, -4.2D-15, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.666145 1 Cr s 8 0.482662 1 Cr s 6 -0.313283 1 Cr s 5 -0.243317 1 Cr s Vector 11 Occ=1.000000D+00 E=-1.286266D-01 Symmetry=a2 - MO Center= -5.5D-33, -3.7D-32, 9.9D-17, r^2= 8.6D-01 + MO Center= -5.4D-32, -3.1D-32, -4.8D-17, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -0.409838 1 Cr d -2 27 -0.400927 1 Cr d -2 - 37 -0.375834 1 Cr d -2 42 -0.198753 1 Cr d -2 + 32 0.409838 1 Cr d -2 27 0.400927 1 Cr d -2 + 37 0.375834 1 Cr d -2 42 0.198753 1 Cr d -2 Vector 12 Occ=1.000000D+00 E=-1.286266D-01 Symmetry=a1 - MO Center= -2.6D-33, 1.7D-33, 1.8D-16, r^2= 8.6D-01 + MO Center= 7.8D-34, -2.5D-33, -2.5D-17, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.409838 1 Cr d 2 31 0.400927 1 Cr d 2 - 41 0.375834 1 Cr d 2 46 0.198753 1 Cr d 2 + 36 -0.409838 1 Cr d 2 31 -0.400927 1 Cr d 2 + 41 -0.375834 1 Cr d 2 46 -0.198753 1 Cr d 2 - Vector 13 Occ=1.000000D+00 E=-1.286266D-01 Symmetry=b1 - MO Center= 2.5D-16, -3.5D-32, 2.1D-15, r^2= 8.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.409838 1 Cr d 1 30 0.400927 1 Cr d 1 - 40 0.375834 1 Cr d 1 45 0.198753 1 Cr d 1 - - Vector 14 Occ=1.000000D+00 E=-1.286266D-01 Symmetry=b2 - MO Center= -3.4D-32, 2.5D-16, 1.9D-15, r^2= 8.6D-01 + Vector 13 Occ=1.000000D+00 E=-1.286266D-01 Symmetry=b2 + MO Center= -3.5D-32, 2.5D-16, 6.0D-17, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -0.409838 1 Cr d -1 28 -0.400927 1 Cr d -1 38 -0.375834 1 Cr d -1 43 -0.198753 1 Cr d -1 - Vector 15 Occ=1.000000D+00 E=-1.286266D-01 Symmetry=a1 - MO Center= 3.0D-33, 2.1D-33, -5.1D-15, r^2= 8.6D-01 + Vector 14 Occ=1.000000D+00 E=-1.286266D-01 Symmetry=b1 + MO Center= 2.5D-16, -3.4D-32, -1.6D-15, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.409838 1 Cr d 0 29 0.400927 1 Cr d 0 - 39 0.375834 1 Cr d 0 44 0.198753 1 Cr d 0 + 35 0.409838 1 Cr d 1 30 0.400927 1 Cr d 1 + 40 0.375834 1 Cr d 1 45 0.198753 1 Cr d 1 + + Vector 15 Occ=1.000000D+00 E=-1.286266D-01 Symmetry=a1 + MO Center= -6.1D-33, -4.7D-33, 2.1D-15, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -0.409838 1 Cr d 0 29 -0.400927 1 Cr d 0 + 39 -0.375834 1 Cr d 0 44 -0.198753 1 Cr d 0 Vector 16 Occ=0.000000D+00 E=-3.104443D-02 Symmetry=a1 - MO Center= -1.4D-15, -1.4D-15, 2.4D-15, r^2= 5.5D+00 + MO Center= -1.4D-15, -1.4D-15, 5.7D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.897828 1 Cr pz 20 -0.180246 1 Cr pz - 23 0.171581 1 Cr pz + 26 -0.897828 1 Cr pz 20 0.180246 1 Cr pz + 23 -0.171581 1 Cr pz Vector 17 Occ=0.000000D+00 E=-3.104443D-02 Symmetry=b2 - MO Center= -3.2D-31, -5.4D-25, 2.2D-15, r^2= 5.5D+00 + MO Center= 7.6D-30, -2.5D-25, -2.4D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.897828 1 Cr py 19 -0.180246 1 Cr py 22 0.171581 1 Cr py Vector 18 Occ=0.000000D+00 E=-3.104443D-02 Symmetry=b1 - MO Center= -2.8D-25, 9.3D-31, 5.6D-16, r^2= 5.5D+00 + MO Center= -1.4D-25, -1.1D-29, 3.5D-16, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.897828 1 Cr px 18 -0.180246 1 Cr px - 21 0.171581 1 Cr px + 24 -0.897828 1 Cr px 18 0.180246 1 Cr px + 21 -0.171581 1 Cr px Vector 19 Occ=0.000000D+00 E= 7.947140D-02 Symmetry=a1 - MO Center= -3.6D-18, 4.3D-17, -3.0D-15, r^2= 8.9D+00 + MO Center= -2.7D-17, 3.6D-17, 2.7D-16, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -2.127379 1 Cr s 8 1.925824 1 Cr s - 6 0.444931 1 Cr s 5 0.173722 1 Cr s + 7 2.127379 1 Cr s 8 -1.925824 1 Cr s + 6 -0.444931 1 Cr s 5 -0.173722 1 Cr s Vector 20 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=a1 - MO Center= -4.9D-33, -6.1D-34, -2.4D-14, r^2= 5.3D+00 + MO Center= -5.7D-33, -2.8D-35, -8.1D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 -1.029344 1 Cr d 0 39 0.219191 1 Cr d 0 - 29 0.192017 1 Cr d 0 34 0.171229 1 Cr d 0 + 44 1.029344 1 Cr d 0 39 -0.219191 1 Cr d 0 + 29 -0.192017 1 Cr d 0 34 -0.171229 1 Cr d 0 - Vector 21 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=b1 - MO Center= 1.4D-15, 6.7D-32, 2.4D-15, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -1.029344 1 Cr d 1 40 0.219191 1 Cr d 1 - 30 0.192017 1 Cr d 1 35 0.171229 1 Cr d 1 - - Vector 22 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=b2 - MO Center= 6.1D-32, 1.4D-15, -1.0D-15, r^2= 5.3D+00 + Vector 21 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=b2 + MO Center= -1.8D-33, 1.4D-15, 1.5D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.029344 1 Cr d -1 38 -0.219191 1 Cr d -1 28 -0.192017 1 Cr d -1 33 -0.171229 1 Cr d -1 - Vector 23 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=a1 - MO Center= 3.0D-32, -1.9D-32, -4.2D-18, r^2= 5.3D+00 + Vector 22 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=b1 + MO Center= 1.4D-15, -7.6D-33, 1.1D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 -1.029344 1 Cr d 2 41 0.219191 1 Cr d 2 - 31 0.192017 1 Cr d 2 36 0.171229 1 Cr d 2 + 45 1.029344 1 Cr d 1 40 -0.219191 1 Cr d 1 + 30 -0.192017 1 Cr d 1 35 -0.171229 1 Cr d 1 - Vector 24 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=a2 - MO Center= -8.9D-33, -4.3D-32, 3.2D-18, r^2= 5.3D+00 + Vector 23 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=a2 + MO Center= -7.4D-33, -3.6D-32, 5.0D-18, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.029344 1 Cr d -2 37 -0.219191 1 Cr d -2 - 27 -0.192017 1 Cr d -2 32 -0.171229 1 Cr d -2 + 42 -1.029344 1 Cr d -2 37 0.219191 1 Cr d -2 + 27 0.192017 1 Cr d -2 32 0.171229 1 Cr d -2 + + Vector 24 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=a1 + MO Center= 3.2D-33, -2.5D-32, -2.9D-18, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.029344 1 Cr d 2 41 -0.219191 1 Cr d 2 + 31 -0.192017 1 Cr d 2 36 -0.171229 1 Cr d 2 Vector 25 Occ=0.000000D+00 E= 3.016940D-01 Symmetry=b2 - MO Center= 4.7D-33, -5.0D-25, -4.2D-15, r^2= 4.8D+00 + MO Center= -2.8D-33, 1.3D-24, 9.3D-16, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 1.560374 1 Cr py 25 -1.085184 1 Cr py 19 -0.472191 1 Cr py Vector 26 Occ=0.000000D+00 E= 3.016940D-01 Symmetry=b1 - MO Center= -1.2D-25, 5.9D-33, -5.7D-15, r^2= 4.8D+00 + MO Center= 2.0D-25, -1.9D-33, 2.0D-16, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.560374 1 Cr px 24 1.085184 1 Cr px - 18 0.472191 1 Cr px + 21 1.560374 1 Cr px 24 -1.085184 1 Cr px + 18 -0.472191 1 Cr px Vector 27 Occ=0.000000D+00 E= 3.016940D-01 Symmetry=a1 - MO Center= -5.3D-16, -5.8D-16, 2.2D-14, r^2= 4.8D+00 + MO Center= -4.0D-16, -4.8D-16, 3.4D-15, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -1.560374 1 Cr pz 26 1.085184 1 Cr pz 20 0.472191 1 Cr pz Vector 28 Occ=0.000000D+00 E= 1.075080D+00 Symmetry=a2 - MO Center= -9.6D-33, -1.1D-32, -2.4D-16, r^2= 1.9D+00 + MO Center= -4.3D-32, -1.6D-32, 6.7D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.248750 1 Cr d -2 32 -0.564445 1 Cr d -2 @@ -919,116 +889,122 @@ File balance: exchanges= 0 moved= 0 time= 0.0 DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 2 Occ=1.000000D+00 E=-2.408655D+01 Symmetry=a1 - MO Center= 5.4D-19, -5.7D-18, 2.1D-17, r^2= 2.9D-02 + Vector 1 Occ=1.000000D+00 E=-2.144083D+02 Symmetry=a1 + MO Center= 9.1D-19, -4.0D-18, -1.9D-19, r^2= 1.5D-03 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.616508 1 Cr s 3 0.495591 1 Cr s - 2 -0.339421 1 Cr s 1 -0.152439 1 Cr s + 2 0.616901 1 Cr s 1 0.457606 1 Cr s + + Vector 2 Occ=1.000000D+00 E=-2.408655D+01 Symmetry=a1 + MO Center= -1.2D-18, -3.8D-19, 7.4D-18, r^2= 2.9D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.616508 1 Cr s 3 -0.495591 1 Cr s + 2 0.339421 1 Cr s 1 0.152439 1 Cr s Vector 3 Occ=1.000000D+00 E=-2.048108D+01 Symmetry=a1 - MO Center= -6.2D-18, -7.4D-18, -4.0D-17, r^2= 2.3D-02 + MO Center= -6.2D-18, -8.1D-18, 2.7D-18, r^2= 2.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.914974 1 Cr pz + 14 -0.914974 1 Cr pz - Vector 4 Occ=1.000000D+00 E=-2.048108D+01 Symmetry=b1 - MO Center= 4.8D-28, -1.5D-29, 2.5D-17, r^2= 2.3D-02 + Vector 4 Occ=1.000000D+00 E=-2.048108D+01 Symmetry=b2 + MO Center= 8.5D-30, 1.7D-27, 3.5D-17, r^2= 2.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.914974 1 Cr px + 13 0.914974 1 Cr py - Vector 5 Occ=1.000000D+00 E=-2.048108D+01 Symmetry=b2 - MO Center= -1.5D-29, 7.8D-27, -1.4D-17, r^2= 2.3D-02 + Vector 5 Occ=1.000000D+00 E=-2.048108D+01 Symmetry=b1 + MO Center= 3.6D-27, 8.5D-30, 1.1D-18, r^2= 2.3D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.914974 1 Cr py + 12 -0.914974 1 Cr px Vector 6 Occ=1.000000D+00 E=-2.525536D+00 Symmetry=a1 - MO Center= 9.9D-19, 1.1D-18, -6.5D-17, r^2= 2.7D-01 + MO Center= -2.1D-18, -8.7D-19, 2.0D-16, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.646722 1 Cr s 6 0.596713 1 Cr s 4 -0.487131 1 Cr s 3 -0.288103 1 Cr s Vector 7 Occ=1.000000D+00 E=-1.524038D+00 Symmetry=b2 - MO Center= 2.0D-33, -2.2D-26, -2.1D-17, r^2= 3.2D-01 + MO Center= 2.2D-33, -2.8D-27, 1.0D-16, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.788036 1 Cr py 13 0.358941 1 Cr py - 16 -0.320438 1 Cr py + 19 0.788036 1 Cr py 13 -0.358941 1 Cr py + 16 0.320438 1 Cr py Vector 8 Occ=1.000000D+00 E=-1.524038D+00 Symmetry=b1 - MO Center= 4.5D-27, 3.1D-33, -1.9D-16, r^2= 3.2D-01 + MO Center= 1.7D-26, 4.0D-33, 5.3D-17, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.788036 1 Cr px 12 -0.358941 1 Cr px - 15 0.320438 1 Cr px + 18 -0.788036 1 Cr px 12 0.358941 1 Cr px + 15 -0.320438 1 Cr px Vector 9 Occ=1.000000D+00 E=-1.524038D+00 Symmetry=a1 - MO Center= -2.1D-16, -2.1D-16, 1.5D-16, r^2= 3.2D-01 + MO Center= -1.8D-16, -2.5D-16, -3.1D-16, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.788036 1 Cr pz 14 -0.358941 1 Cr pz 17 0.320438 1 Cr pz Vector 10 Occ=0.000000D+00 E=-6.657434D-01 Symmetry=a1 - MO Center= -1.3D-19, 6.1D-18, 1.0D-11, r^2= 9.8D+00 + MO Center= 6.0D-18, 3.0D-18, 1.9D-11, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.794910 1 Cr s 7 -1.221640 1 Cr s - 6 0.219194 1 Cr s + 8 -1.794910 1 Cr s 7 1.221640 1 Cr s + 6 -0.219194 1 Cr s Vector 11 Occ=0.000000D+00 E=-6.455209D-01 Symmetry=b1 - MO Center= 2.3D-21, 6.1D-32, 5.1D-13, r^2= 8.1D+00 + MO Center= 6.1D-21, 6.8D-32, 2.8D-13, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 -1.343751 1 Cr px 21 0.701512 1 Cr px Vector 12 Occ=0.000000D+00 E=-6.455209D-01 Symmetry=b2 - MO Center= 6.2D-32, 9.0D-22, 1.5D-13, r^2= 8.1D+00 + MO Center= 5.4D-32, 2.0D-21, 2.5D-13, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 -1.343751 1 Cr py 22 0.701512 1 Cr py Vector 13 Occ=0.000000D+00 E=-6.455208D-01 Symmetry=a1 - MO Center= -5.3D-15, -5.3D-15, -9.9D-12, r^2= 8.1D+00 + MO Center= -5.4D-15, -5.3D-15, -1.8D-11, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -1.343751 1 Cr pz 23 0.701512 1 Cr pz + 26 1.343751 1 Cr pz 23 -0.701512 1 Cr pz Vector 14 Occ=0.000000D+00 E=-3.559029D-01 Symmetry=a1 - MO Center= -5.9D-20, -5.2D-19, -2.3D-18, r^2= 6.0D+00 + MO Center= -3.1D-32, -3.0D-32, 6.2D-18, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 -1.106285 1 Cr d 2 41 0.292232 1 Cr d 2 + 46 1.106285 1 Cr d 2 41 -0.292232 1 Cr d 2 Vector 15 Occ=0.000000D+00 E=-3.559029D-01 Symmetry=a2 - MO Center= 2.1D-19, 3.3D-19, -1.9D-17, r^2= 6.0D+00 + MO Center= -5.4D-32, -6.8D-32, 1.3D-18, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -1.106285 1 Cr d -2 37 0.292232 1 Cr d -2 + 42 1.106285 1 Cr d -2 37 -0.292232 1 Cr d -2 Vector 16 Occ=0.000000D+00 E=-3.559029D-01 Symmetry=b1 - MO Center= 5.2D-15, -4.3D-23, -5.1D-13, r^2= 6.0D+00 + MO Center= 5.2D-15, 4.7D-32, -2.8D-13, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.106285 1 Cr d 1 40 -0.292232 1 Cr d 1 + 45 -1.106285 1 Cr d 1 40 0.292232 1 Cr d 1 Vector 17 Occ=0.000000D+00 E=-3.559029D-01 Symmetry=b2 - MO Center= 3.5D-23, 5.2D-15, -1.5D-13, r^2= 6.0D+00 + MO Center= 4.4D-32, 5.2D-15, -2.4D-13, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 1.106285 1 Cr d -1 38 -0.292232 1 Cr d -1 Vector 18 Occ=0.000000D+00 E=-3.559029D-01 Symmetry=a1 - MO Center= 3.9D-21, 1.6D-19, -3.9D-13, r^2= 6.0D+00 + MO Center= -3.9D-19, -1.1D-20, -1.5D-12, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 -1.106285 1 Cr d 0 39 0.292232 1 Cr d 0 Vector 19 Occ=0.000000D+00 E=-1.163438D-02 Symmetry=a1 - MO Center= 2.7D-17, 1.1D-17, -1.3D-15, r^2= 3.0D+00 + MO Center= -8.2D-17, 1.9D-18, 2.6D-14, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.914152 1 Cr s 8 0.895124 1 Cr s @@ -1036,63 +1012,63 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 -0.159025 1 Cr s Vector 20 Occ=0.000000D+00 E= 3.337118D-02 Symmetry=a2 - MO Center= -1.1D-32, -1.2D-32, 1.1D-17, r^2= 6.8D-01 + MO Center= -1.3D-32, 7.7D-33, 3.7D-17, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 -0.516652 1 Cr d -2 27 -0.420296 1 Cr d -2 - 32 -0.399063 1 Cr d -2 42 0.212308 1 Cr d -2 + 37 0.516652 1 Cr d -2 27 0.420296 1 Cr d -2 + 32 0.399063 1 Cr d -2 42 -0.212308 1 Cr d -2 Vector 21 Occ=0.000000D+00 E= 3.337118D-02 Symmetry=a1 - MO Center= 7.9D-34, -1.5D-33, -1.5D-16, r^2= 6.8D-01 + MO Center= 1.3D-33, -2.2D-33, -6.9D-17, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.516652 1 Cr d 2 31 0.420296 1 Cr d 2 - 36 0.399063 1 Cr d 2 46 -0.212308 1 Cr d 2 + 41 -0.516652 1 Cr d 2 31 -0.420296 1 Cr d 2 + 36 -0.399063 1 Cr d 2 46 0.212308 1 Cr d 2 - Vector 22 Occ=0.000000D+00 E= 3.337118D-02 Symmetry=b1 - MO Center= 2.8D-16, -2.5D-32, 1.8D-15, r^2= 6.8D-01 + Vector 22 Occ=0.000000D+00 E= 3.337118D-02 Symmetry=b2 + MO Center= -3.7D-32, 2.8D-16, -8.1D-16, r^2= 6.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -0.516652 1 Cr d -1 28 -0.420296 1 Cr d -1 + 33 -0.399063 1 Cr d -1 43 0.212308 1 Cr d -1 + + Vector 23 Occ=0.000000D+00 E= 3.337118D-02 Symmetry=b1 + MO Center= 2.8D-16, -3.7D-32, -3.7D-16, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 -0.516652 1 Cr d 1 30 -0.420296 1 Cr d 1 35 -0.399063 1 Cr d 1 45 0.212308 1 Cr d 1 - Vector 23 Occ=0.000000D+00 E= 3.337118D-02 Symmetry=b2 - MO Center= -2.3D-32, 2.8D-16, 1.8D-15, r^2= 6.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 0.516652 1 Cr d -1 28 0.420296 1 Cr d -1 - 33 0.399063 1 Cr d -1 43 -0.212308 1 Cr d -1 - Vector 24 Occ=0.000000D+00 E= 3.337118D-02 Symmetry=a1 - MO Center= -4.4D-18, -1.2D-17, 6.2D-15, r^2= 6.8D-01 + MO Center= -1.4D-18, -2.2D-18, 9.2D-16, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -0.516652 1 Cr d 0 29 -0.420296 1 Cr d 0 34 -0.399063 1 Cr d 0 44 0.212308 1 Cr d 0 Vector 25 Occ=0.000000D+00 E= 2.497575D-01 Symmetry=b1 - MO Center= 3.9D-19, -3.9D-19, 3.4D-15, r^2= 2.2D+00 + MO Center= -5.7D-19, 3.7D-33, 3.5D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.421820 1 Cr px 18 -0.521701 1 Cr px 24 -0.445720 1 Cr px Vector 26 Occ=0.000000D+00 E= 2.497575D-01 Symmetry=b2 - MO Center= -2.1D-19, 7.7D-19, -1.6D-15, r^2= 2.2D+00 + MO Center= 2.3D-33, -7.6D-19, 3.8D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.421820 1 Cr py 19 0.521701 1 Cr py - 25 0.445720 1 Cr py + 22 1.421820 1 Cr py 19 -0.521701 1 Cr py + 25 -0.445720 1 Cr py Vector 27 Occ=0.000000D+00 E= 2.497575D-01 Symmetry=a1 - MO Center= -3.8D-16, -3.7D-16, -7.5D-15, r^2= 2.2D+00 + MO Center= -3.8D-16, -3.8D-16, -2.6D-14, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -1.421820 1 Cr pz 20 0.521701 1 Cr pz 26 0.445720 1 Cr pz Vector 28 Occ=0.000000D+00 E= 1.110348D+00 Symmetry=a2 - MO Center= -1.5D-32, -1.0D-32, 4.1D-16, r^2= 1.4D+00 + MO Center= -1.8D-33, -1.6D-32, 7.2D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 1.194815 1 Cr d -2 32 -0.605647 1 Cr d -2 @@ -1114,17 +1090,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 alpha 21 22 23 24 25 26 27 28 29 30 - beta 16 17 14 15 26 25 27 28 29 31 + beta 17 16 15 14 26 25 27 28 29 31 overlap 0.918 0.918 0.918 0.918 0.847 0.847 0.847 0.983 0.983 0.983 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 32 34 33 35 36 37 38 39 40 + beta 30 32 33 34 35 36 38 37 39 40 overlap 0.983 0.983 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 44 45 47 46 48 49 52 + beta 41 42 43 44 45 46 47 48 49 52 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 @@ -1141,13 +1117,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Parallel integral file used 4 records with 0 large values - Task times cpu: 3.4s wall: 3.7s + Task times cpu: 1.9s wall: 2.4s NWChem Input Module ------------------- + NWChem DFT Module ----------------- @@ -1217,31 +1194,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-10 - Spatial weight screening/radius(au): 1.81D+01 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -1043.14453372 - Time after variat. SCF: 3.6 - Time prior to 1st pass: 3.6 - - Integral file = ./dft_cr2.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 7 Max. records in file = 24026 - No. of bits per label = 8 No. of bits per value = 64 - + Time after variat. SCF: 2.1 + Time prior to 1st pass: 2.1 #quartets = 1.814D+04 #integrals = 1.251D+05 #direct = 0.0% #cached =100.0% + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 4 Max. records in file = 20851 + No. of bits per label = 8 No. of bits per value = 64 + + File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./dft_cr2.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 13 Max. recs in file = 128136 + Max. records in memory = 7 Max. recs in file = 111204 !! scf_movecs_sym_adapt: 45 vectors were symmetry contaminated @@ -1259,131 +1235,99 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.48 12484865 - Stack Space remaining (MW): 13.11 13106673 + Heap Space remaining (MW): 16.03 16032007 + Stack Space remaining (MW): 16.38 16383473 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1044.9618591274 -1.04D+03 2.03D-02 4.22D-01 4.7 + d= 0,ls=0.0,diis 1 -1044.9618591274 -1.04D+03 2.03D-02 4.22D-01 2.6 2.24D-02 1.95D+00 + !! scf_movecs_sym_adapt: 39 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 35 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -1044.0225484135 9.39D-01 2.05D-03 5.95D-01 2.7 + 1.36D-02 1.14D+00 + !! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 23 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 41 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 2 -1044.0225484135 9.39D-01 2.05D-03 5.95D-01 5.0 - 1.36D-02 1.14D+00 - - !! scf_movecs_sym_adapt: 37 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 29 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 41 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 3 -1044.0566985658 -3.42D-02 2.17D-03 4.85D-01 5.2 - 7.98D-03 5.57D-01 - - !! scf_movecs_sym_adapt: 35 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 4 -1044.1449550288 -8.83D-02 3.17D-04 3.89D-02 5.5 - 2.88D-03 1.16D-01 - - !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 25 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 41 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 31 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 5 -1044.1599079638 -1.50D-02 5.07D-05 1.45D-04 5.8 - 4.06D-04 1.35D-04 - - !! scf_movecs_sym_adapt: 34 vectors were symmetry contaminated - - Symmetry fudging - !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated - !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 6 -1044.1599251525 -1.72D-05 1.49D-05 2.79D-05 6.0 - 1.26D-04 1.07D-04 - - !! scf_movecs_sym_adapt: 33 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 18 vectors were symmetry contaminated - - !! scf_movecs_sym_adapt: 41 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 32 vectors were symmetry contaminated - d= 0,ls=0.0,diis 7 -1044.1599480625 -2.29D-05 2.18D-06 4.74D-08 6.3 - 2.20D-06 1.63D-08 + d= 0,ls=0.0,diis 3 -1044.0566985658 -3.42D-02 2.17D-03 4.85D-01 2.9 + 7.98D-03 5.57D-01 - !! scf_movecs_sym_adapt: 35 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 39 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 20 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 35 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 32 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -1044.1449550288 -8.83D-02 3.17D-04 3.89D-02 3.0 + 2.88D-03 1.16D-01 + + !! scf_movecs_sym_adapt: 37 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 31 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 41 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 37 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 29 vectors were symmetry contaminated - d= 0,ls=0.0,diis 8 -1044.1599480664 -3.83D-09 9.56D-07 3.37D-09 6.6 - 2.56D-07 6.47D-10 + d= 0,ls=0.0,diis 5 -1044.1599079638 -1.50D-02 5.07D-05 1.45D-04 3.2 + 4.06D-04 1.35D-04 !! scf_movecs_sym_adapt: 35 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 24 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 30 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 29 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 6 -1044.1599251525 -1.72D-05 1.49D-05 2.79D-05 3.3 + 1.26D-04 1.07D-04 + + !! scf_movecs_sym_adapt: 35 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 23 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated @@ -1392,328 +1336,374 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 28 vectors were symmetry contaminated - d= 0,ls=0.0,diis 9 -1044.1599480672 -8.24D-10 1.18D-07 1.17D-10 6.8 + d= 0,ls=0.0,diis 7 -1044.1599480625 -2.29D-05 2.18D-06 4.74D-08 3.4 + 2.20D-06 1.63D-08 + + !! scf_movecs_sym_adapt: 35 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 22 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 32 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 8 -1044.1599480664 -3.83D-09 9.56D-07 3.37D-09 3.6 + 2.56D-07 6.47D-10 + + !! scf_movecs_sym_adapt: 33 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 26 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 33 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 9 -1044.1599480672 -8.22D-10 1.18D-07 1.17D-10 3.7 6.89D-08 6.35D-11 - Total DFT energy = -1044.159948067185 - One electron energy = -1438.396355880661 - Coulomb energy = 442.731833957842 - Exchange-Corr. energy = -48.495426144367 + Total DFT energy = -1044.159948067186 + One electron energy = -1438.396355880665 + Coulomb energy = 442.731833957847 + Exchange-Corr. energy = -48.495426144368 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 24.000000022990 - Total iterative time = 3.2s + Total iterative time = 1.6s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 7 Occ=1.000000D+00 E=-1.524038D+00 Symmetry=a1 - MO Center= -2.0D-16, -2.1D-16, 2.5D-15, r^2= 3.2D-01 + Vector 6 Occ=1.000000D+00 E=-2.525536D+00 Symmetry=a1 + MO Center= 1.6D-19, -5.3D-19, 4.9D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.788036 1 Cr pz 14 -0.358941 1 Cr pz - 17 0.320438 1 Cr pz + 5 -0.646721 1 Cr s 6 -0.596713 1 Cr s + 4 0.487131 1 Cr s 3 0.288103 1 Cr s - Vector 8 Occ=1.000000D+00 E=-1.524038D+00 Symmetry=b2 - MO Center= 4.3D-29, 1.6D-24, -5.2D-16, r^2= 3.2D-01 + Vector 7 Occ=1.000000D+00 E=-1.524038D+00 Symmetry=a1 + MO Center= -2.2D-16, -2.2D-16, -2.8D-16, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.788036 1 Cr pz 14 0.358941 1 Cr pz + 17 -0.320438 1 Cr pz + + Vector 8 Occ=1.000000D+00 E=-1.524038D+00 Symmetry=b1 + MO Center= -9.0D-25, -2.5D-29, 8.7D-18, r^2= 3.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.788036 1 Cr px 12 0.358941 1 Cr px + 15 -0.320438 1 Cr px + + Vector 9 Occ=1.000000D+00 E=-1.524038D+00 Symmetry=b2 + MO Center= 2.9D-30, -4.2D-24, 4.4D-17, r^2= 3.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.788036 1 Cr py 13 -0.358941 1 Cr py 16 0.320438 1 Cr py - Vector 9 Occ=1.000000D+00 E=-1.524038D+00 Symmetry=b1 - MO Center= -1.2D-26, 2.8D-27, -4.4D-16, r^2= 3.2D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.788036 1 Cr px 12 -0.358941 1 Cr px - 15 0.320438 1 Cr px - Vector 10 Occ=0.000000D+00 E=-6.657171D-01 Symmetry=a1 - MO Center= 3.2D-17, -1.0D-17, 2.9D-12, r^2= 9.8D+00 + MO Center= 1.6D-19, -2.6D-18, 9.8D-11, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.794902 1 Cr s 7 -1.221622 1 Cr s 6 0.219186 1 Cr s Vector 11 Occ=0.000000D+00 E=-6.454932D-01 Symmetry=a1 - MO Center= -5.3D-15, -5.3D-15, -2.1D-12, r^2= 8.1D+00 + MO Center= -5.3D-15, -5.3D-15, -8.9D-11, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 -1.343747 1 Cr pz 23 0.701501 1 Cr pz Vector 12 Occ=0.000000D+00 E=-6.454932D-01 Symmetry=b1 - MO Center= -8.8D-20, -9.2D-29, -2.8D-13, r^2= 8.1D+00 + MO Center= -5.4D-20, 6.1D-31, 7.2D-13, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 -1.343747 1 Cr px 21 0.701501 1 Cr px Vector 13 Occ=0.000000D+00 E=-6.454932D-01 Symmetry=b2 - MO Center= -1.1D-29, -9.4D-19, -2.9D-13, r^2= 8.1D+00 + MO Center= 1.2D-30, 5.3D-19, 7.7D-13, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.343747 1 Cr py 22 -0.701501 1 Cr py + 25 -1.343747 1 Cr py 22 0.701501 1 Cr py Vector 14 Occ=0.000000D+00 E=-3.558844D-01 Symmetry=a1 - MO Center= -1.1D-20, -2.9D-20, -8.2D-13, r^2= 6.0D+00 + MO Center= 1.2D-20, -1.1D-19, -8.4D-12, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 44 1.106282 1 Cr d 0 39 -0.292222 1 Cr d 0 Vector 15 Occ=0.000000D+00 E=-3.558844D-01 Symmetry=b1 - MO Center= 5.2D-15, -5.9D-34, 2.7D-13, r^2= 6.0D+00 + MO Center= 5.2D-15, -1.2D-32, -7.2D-13, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.106282 1 Cr d 1 40 -0.292222 1 Cr d 1 + 45 -1.106282 1 Cr d 1 40 0.292222 1 Cr d 1 Vector 16 Occ=0.000000D+00 E=-3.558844D-01 Symmetry=b2 - MO Center= -2.6D-33, 5.2D-15, 2.8D-13, r^2= 6.0D+00 + MO Center= -4.8D-33, 5.2D-15, -7.6D-13, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -1.106282 1 Cr d -1 38 0.292222 1 Cr d -1 + 43 1.106282 1 Cr d -1 38 -0.292222 1 Cr d -1 Vector 17 Occ=0.000000D+00 E=-3.558844D-01 Symmetry=a1 - MO Center= -4.0D-33, -3.3D-32, 1.5D-17, r^2= 6.0D+00 + MO Center= -3.2D-32, -2.2D-32, 1.2D-17, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 1.106282 1 Cr d 2 41 -0.292222 1 Cr d 2 + 46 -1.106282 1 Cr d 2 41 0.292222 1 Cr d 2 Vector 18 Occ=0.000000D+00 E=-3.558844D-01 Symmetry=a2 - MO Center= -3.2D-28, -1.9D-26, 2.0D-17, r^2= 6.0D+00 + MO Center= -6.6D-27, 9.2D-28, -2.9D-18, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 -1.106282 1 Cr d -2 37 0.292222 1 Cr d -2 Vector 19 Occ=0.000000D+00 E=-1.163318D-02 Symmetry=a1 - MO Center= -3.0D-17, 6.0D-18, -7.8D-15, r^2= 3.0D+00 + MO Center= 6.6D-17, 2.7D-17, 1.5D-13, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.914162 1 Cr s 8 0.895139 1 Cr s - 6 0.593217 1 Cr s 5 0.232389 1 Cr s - 4 -0.159025 1 Cr s + 7 1.914162 1 Cr s 8 -0.895139 1 Cr s + 6 -0.593217 1 Cr s 5 -0.232389 1 Cr s + 4 0.159025 1 Cr s Vector 20 Occ=0.000000D+00 E= 3.337188D-02 Symmetry=a1 - MO Center= 2.1D-33, 1.7D-33, 3.5D-15, r^2= 6.8D-01 + MO Center= 2.5D-33, 6.3D-34, -8.1D-15, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.516653 1 Cr d 0 29 0.420296 1 Cr d 0 34 0.399063 1 Cr d 0 44 -0.212318 1 Cr d 0 Vector 21 Occ=0.000000D+00 E= 3.337188D-02 Symmetry=b1 - MO Center= 2.8D-16, -2.4D-32, 5.1D-15, r^2= 6.8D-01 + MO Center= 2.8D-16, -2.6D-32, -6.9D-17, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.516653 1 Cr d 1 30 0.420296 1 Cr d 1 - 35 0.399063 1 Cr d 1 45 -0.212318 1 Cr d 1 + 40 -0.516653 1 Cr d 1 30 -0.420296 1 Cr d 1 + 35 -0.399063 1 Cr d 1 45 0.212318 1 Cr d 1 Vector 22 Occ=0.000000D+00 E= 3.337188D-02 Symmetry=b2 - MO Center= -2.7D-32, 2.8D-16, 5.2D-15, r^2= 6.8D-01 + MO Center= -2.4D-32, 2.8D-16, 3.2D-17, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -0.516653 1 Cr d -1 28 -0.420296 1 Cr d -1 - 33 -0.399063 1 Cr d -1 43 0.212318 1 Cr d -1 + 38 0.516653 1 Cr d -1 28 0.420296 1 Cr d -1 + 33 0.399063 1 Cr d -1 43 -0.212318 1 Cr d -1 Vector 23 Occ=0.000000D+00 E= 3.337188D-02 Symmetry=a2 - MO Center= -1.6D-32, -7.2D-33, 2.4D-16, r^2= 6.8D-01 + MO Center= -2.0D-32, -2.3D-32, 2.7D-17, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.516653 1 Cr d -2 27 0.420296 1 Cr d -2 32 0.399063 1 Cr d -2 42 -0.212318 1 Cr d -2 Vector 24 Occ=0.000000D+00 E= 3.337188D-02 Symmetry=a1 - MO Center= 3.7D-34, 4.8D-34, 2.4D-16, r^2= 6.8D-01 + MO Center= 7.4D-34, 1.3D-33, -3.2D-17, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 -0.516653 1 Cr d 2 31 -0.420296 1 Cr d 2 - 36 -0.399063 1 Cr d 2 46 0.212318 1 Cr d 2 + 41 0.516653 1 Cr d 2 31 0.420296 1 Cr d 2 + 36 0.399063 1 Cr d 2 46 -0.212318 1 Cr d 2 Vector 25 Occ=0.000000D+00 E= 2.497592D-01 Symmetry=a1 - MO Center= -3.8D-16, -3.9D-16, 1.4D-14, r^2= 2.2D+00 + MO Center= -3.7D-16, -3.8D-16, -1.2D-13, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.421826 1 Cr pz 20 0.521701 1 Cr pz - 26 0.445730 1 Cr pz + 23 1.421826 1 Cr pz 20 -0.521701 1 Cr pz + 26 -0.445730 1 Cr pz Vector 26 Occ=0.000000D+00 E= 2.497592D-01 Symmetry=b1 - MO Center= -4.8D-20, -3.3D-28, -7.8D-15, r^2= 2.2D+00 + MO Center= -7.9D-20, -3.3D-28, 9.4D-15, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -1.421826 1 Cr px 18 0.521701 1 Cr px 24 0.445730 1 Cr px Vector 27 Occ=0.000000D+00 E= 2.497592D-01 Symmetry=b2 - MO Center= -5.4D-29, -5.7D-20, -7.7D-15, r^2= 2.2D+00 + MO Center= -5.0D-30, 1.7D-20, 1.0D-14, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 -1.421826 1 Cr py 19 0.521701 1 Cr py 25 0.445730 1 Cr py Vector 28 Occ=0.000000D+00 E= 1.110350D+00 Symmetry=a1 - MO Center= -1.1D-33, -1.2D-33, -1.8D-14, r^2= 1.4D+00 + MO Center= -1.2D-33, -1.2D-33, -1.6D-13, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.194817 1 Cr d 0 34 -0.605647 1 Cr d 0 - 29 -0.382527 1 Cr d 0 44 -0.314500 1 Cr d 0 + 39 -1.194816 1 Cr d 0 34 0.605647 1 Cr d 0 + 29 0.382527 1 Cr d 0 44 0.314500 1 Cr d 0 DFT Final Beta Molecular Orbital Analysis ----------------------------------------- + Vector 6 Occ=1.000000D+00 E=-2.681761D+00 Symmetry=a1 + MO Center= 3.8D-18, -7.7D-18, -1.3D-16, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.657559 1 Cr s 6 -0.590640 1 Cr s + 4 0.493604 1 Cr s 3 0.287939 1 Cr s + Vector 7 Occ=1.000000D+00 E=-1.677230D+00 Symmetry=a1 - MO Center= -2.6D-16, -2.9D-16, 9.2D-16, r^2= 3.1D-01 + MO Center= -2.1D-16, -2.3D-16, 5.9D-16, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.789780 1 Cr pz 14 -0.362810 1 Cr pz 17 0.324496 1 Cr pz Vector 8 Occ=1.000000D+00 E=-1.677230D+00 Symmetry=b1 - MO Center= -3.2D-24, -4.6D-28, 4.1D-16, r^2= 3.1D-01 + MO Center= -6.7D-24, -1.6D-27, 8.1D-18, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.789780 1 Cr px 12 -0.362810 1 Cr px 15 0.324496 1 Cr px Vector 9 Occ=1.000000D+00 E=-1.677230D+00 Symmetry=b2 - MO Center= 9.2D-27, -6.8D-24, 3.7D-16, r^2= 3.1D-01 + MO Center= 5.5D-28, 3.2D-24, -5.6D-17, r^2= 3.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.789780 1 Cr py 13 -0.362810 1 Cr py 16 0.324496 1 Cr py Vector 10 Occ=1.000000D+00 E=-1.519869D-01 Symmetry=a1 - MO Center= -2.2D-17, -5.7D-18, 2.3D-14, r^2= 3.7D+00 + MO Center= -8.9D-18, -3.0D-19, -9.3D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.666145 1 Cr s 8 -0.482662 1 Cr s 6 0.313283 1 Cr s 5 0.243317 1 Cr s Vector 11 Occ=1.000000D+00 E=-1.286266D-01 Symmetry=a1 - MO Center= 2.9D-33, 3.1D-33, -2.9D-14, r^2= 8.6D-01 + MO Center= 2.2D-33, 2.1D-33, 1.3D-15, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.409838 1 Cr d 0 29 0.400927 1 Cr d 0 - 39 0.375834 1 Cr d 0 44 0.198753 1 Cr d 0 + 34 -0.409838 1 Cr d 0 29 -0.400927 1 Cr d 0 + 39 -0.375834 1 Cr d 0 44 -0.198753 1 Cr d 0 Vector 12 Occ=1.000000D+00 E=-1.286266D-01 Symmetry=b1 - MO Center= 2.5D-16, -3.4D-32, 1.9D-15, r^2= 8.6D-01 + MO Center= 2.5D-16, -3.5D-32, 7.1D-16, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.409838 1 Cr d 1 30 0.400927 1 Cr d 1 - 40 0.375834 1 Cr d 1 45 0.198753 1 Cr d 1 + 35 -0.409838 1 Cr d 1 30 -0.400927 1 Cr d 1 + 40 -0.375834 1 Cr d 1 45 -0.198753 1 Cr d 1 Vector 13 Occ=1.000000D+00 E=-1.286266D-01 Symmetry=b2 - MO Center= -3.5D-32, 2.5D-16, 2.6D-15, r^2= 8.6D-01 + MO Center= -3.4D-32, 2.5D-16, 4.1D-16, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -0.409838 1 Cr d -1 28 -0.400927 1 Cr d -1 38 -0.375834 1 Cr d -1 43 -0.198753 1 Cr d -1 Vector 14 Occ=1.000000D+00 E=-1.286266D-01 Symmetry=a2 - MO Center= -1.0D-32, 2.6D-32, 1.5D-16, r^2= 8.6D-01 + MO Center= -3.2D-32, -1.9D-33, 2.8D-17, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -0.409838 1 Cr d -2 27 -0.400927 1 Cr d -2 - 37 -0.375834 1 Cr d -2 42 -0.198753 1 Cr d -2 + 32 0.409838 1 Cr d -2 27 0.400927 1 Cr d -2 + 37 0.375834 1 Cr d -2 42 0.198753 1 Cr d -2 Vector 15 Occ=1.000000D+00 E=-1.286266D-01 Symmetry=a1 - MO Center= 6.4D-34, 1.9D-33, 2.4D-16, r^2= 8.6D-01 + MO Center= 1.2D-33, 2.4D-33, -6.8D-19, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -0.409838 1 Cr d 2 31 -0.400927 1 Cr d 2 - 41 -0.375834 1 Cr d 2 46 -0.198753 1 Cr d 2 + 36 0.409838 1 Cr d 2 31 0.400927 1 Cr d 2 + 41 0.375834 1 Cr d 2 46 0.198753 1 Cr d 2 - Vector 16 Occ=0.000000D+00 E=-3.104444D-02 Symmetry=b1 - MO Center= 3.9D-24, 2.2D-32, 7.9D-15, r^2= 5.5D+00 + Vector 16 Occ=0.000000D+00 E=-3.104444D-02 Symmetry=b2 + MO Center= 1.8D-32, -9.2D-24, -2.7D-15, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.897828 1 Cr px 18 -0.180246 1 Cr px - 21 0.171581 1 Cr px + 25 -0.897828 1 Cr py 19 0.180246 1 Cr py + 22 -0.171581 1 Cr py - Vector 17 Occ=0.000000D+00 E=-3.104444D-02 Symmetry=b2 - MO Center= 1.6D-32, -5.0D-23, 7.2D-15, r^2= 5.5D+00 + Vector 17 Occ=0.000000D+00 E=-3.104444D-02 Symmetry=b1 + MO Center= 1.3D-23, 1.6D-32, -9.4D-16, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.897828 1 Cr py 19 -0.180246 1 Cr py - 22 0.171581 1 Cr py + 24 -0.897828 1 Cr px 18 0.180246 1 Cr px + 21 -0.171581 1 Cr px Vector 18 Occ=0.000000D+00 E=-3.104444D-02 Symmetry=a1 - MO Center= -1.4D-15, -1.4D-15, 2.1D-14, r^2= 5.5D+00 + MO Center= -1.4D-15, -1.4D-15, -3.7D-16, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 -0.897828 1 Cr pz 20 0.180246 1 Cr pz 23 -0.171581 1 Cr pz Vector 19 Occ=0.000000D+00 E= 7.947140D-02 Symmetry=a1 - MO Center= -6.3D-17, -4.6D-17, -2.2D-14, r^2= 8.9D+00 + MO Center= 5.5D-17, 3.4D-18, 1.0D-15, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -2.127379 1 Cr s 8 1.925824 1 Cr s 6 0.444931 1 Cr s 5 0.173722 1 Cr s Vector 20 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=a1 - MO Center= -1.2D-32, -1.5D-33, 2.0D-18, r^2= 5.3D+00 + MO Center= -1.5D-32, -2.9D-33, -5.4D-19, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 -1.029343 1 Cr d 2 41 0.219191 1 Cr d 2 + 46 -1.029342 1 Cr d 2 41 0.219191 1 Cr d 2 31 0.192017 1 Cr d 2 36 0.171229 1 Cr d 2 Vector 21 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=a2 - MO Center= -2.1D-32, -3.1D-32, 2.5D-18, r^2= 5.3D+00 + MO Center= -1.8D-32, -1.6D-32, -2.2D-18, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.029344 1 Cr d -2 37 -0.219192 1 Cr d -2 - 27 -0.192017 1 Cr d -2 32 -0.171229 1 Cr d -2 + 42 -1.029344 1 Cr d -2 37 0.219192 1 Cr d -2 + 27 0.192017 1 Cr d -2 32 0.171229 1 Cr d -2 - Vector 22 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=a1 - MO Center= -2.8D-33, -9.9D-34, -1.1D-14, r^2= 5.3D+00 + Vector 22 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=b2 + MO Center= 2.8D-32, 1.4D-15, 3.1D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 -1.029343 1 Cr d 0 39 0.219191 1 Cr d 0 - 29 0.192017 1 Cr d 0 34 0.171229 1 Cr d 0 + 43 1.029344 1 Cr d -1 38 -0.219192 1 Cr d -1 + 28 -0.192017 1 Cr d -1 33 -0.171229 1 Cr d -1 - Vector 23 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=b2 - MO Center= -1.2D-31, 1.4D-15, -1.1D-14, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -1.029344 1 Cr d -1 38 0.219192 1 Cr d -1 - 28 0.192017 1 Cr d -1 33 0.171229 1 Cr d -1 - - Vector 24 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=b1 - MO Center= 1.4D-15, -1.3D-31, -1.3D-14, r^2= 5.3D+00 + Vector 23 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=b1 + MO Center= 1.4D-15, 3.1D-32, 8.2D-16, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 -1.029344 1 Cr d 1 40 0.219192 1 Cr d 1 30 0.192017 1 Cr d 1 35 0.171229 1 Cr d 1 + Vector 24 Occ=0.000000D+00 E= 1.747767D-01 Symmetry=a1 + MO Center= -2.6D-33, -2.4D-33, -2.2D-16, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 1.029342 1 Cr d 0 39 -0.219191 1 Cr d 0 + 29 -0.192017 1 Cr d 0 34 -0.171229 1 Cr d 0 + Vector 25 Occ=0.000000D+00 E= 3.016940D-01 Symmetry=a1 - MO Center= -5.1D-16, -4.7D-16, 2.0D-14, r^2= 4.8D+00 + MO Center= -7.7D-16, -6.1D-16, -1.3D-15, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.560374 1 Cr pz 26 -1.085184 1 Cr pz - 20 -0.472192 1 Cr pz + 23 -1.560374 1 Cr pz 26 1.085184 1 Cr pz + 20 0.472192 1 Cr pz - Vector 26 Occ=0.000000D+00 E= 3.016940D-01 Symmetry=b1 - MO Center= 7.5D-24, -5.8D-27, 5.5D-15, r^2= 4.8D+00 + Vector 26 Occ=0.000000D+00 E= 3.016940D-01 Symmetry=b2 + MO Center= 4.6D-28, -4.0D-23, -6.7D-16, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.560374 1 Cr px 24 -1.085184 1 Cr px - 18 -0.472192 1 Cr px + 22 1.560374 1 Cr py 25 -1.085184 1 Cr py + 19 -0.472192 1 Cr py - Vector 27 Occ=0.000000D+00 E= 3.016940D-01 Symmetry=b2 - MO Center= -1.9D-27, -2.5D-23, 4.6D-15, r^2= 4.8D+00 + Vector 27 Occ=0.000000D+00 E= 3.016940D-01 Symmetry=b1 + MO Center= 2.1D-23, 1.0D-26, -4.9D-16, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.560374 1 Cr py 25 1.085184 1 Cr py - 19 0.472192 1 Cr py + 21 -1.560374 1 Cr px 24 1.085184 1 Cr px + 18 0.472192 1 Cr px Vector 28 Occ=0.000000D+00 E= 1.075081D+00 Symmetry=a1 - MO Center= 1.8D-34, -3.7D-34, -8.3D-16, r^2= 1.9D+00 + MO Center= -9.6D-34, -9.3D-34, 1.5D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -1.248750 1 Cr d 0 34 0.564445 1 Cr d 0 + 39 -1.248749 1 Cr d 0 34 0.564445 1 Cr d 0 44 0.509467 1 Cr d 0 29 0.366387 1 Cr d 0 @@ -1722,32 +1712,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 4 3 5 6 7 9 8 19 + beta 1 2 3 4 5 6 7 8 9 19 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.760 alpha 11 12 13 14 15 16 17 18 19 20 - beta 18 16 17 22 24 23 20 21 10 11 + beta 18 17 16 24 23 22 20 21 10 11 overlap 0.847 0.847 0.847 0.918 0.918 0.918 0.918 0.918 0.761 0.934 alpha 21 22 23 24 25 26 27 28 29 30 - beta 12 13 14 15 25 26 27 28 29 30 + beta 12 13 14 15 25 27 26 28 30 29 overlap 0.934 0.934 0.934 0.934 0.847 0.847 0.847 0.983 0.983 0.983 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 38 39 40 - overlap 0.983 0.983 1.000 1.000 1.000 1.000 1.000 1.000 1.000 0.999 + beta 31 32 33 35 34 36 37 38 39 40 + overlap 0.983 0.983 0.999 1.000 1.000 1.000 0.999 1.000 1.000 0.999 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 46 45 44 47 48 49 51 + beta 41 42 43 44 45 46 47 48 49 50 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 51 52 53 - beta 50 52 53 + beta 52 51 53 overlap 1.000 1.000 1.000 -------------------------- @@ -1759,7 +1749,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Parallel integral file used 4 records with 0 large values - Task times cpu: 3.5s wall: 4.9s + Task times cpu: 1.8s wall: 2.2s NWChem Input Module @@ -1767,6 +1757,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 smearing value not found; defaulting to 1d-3 Hartree. + NWChem DFT Module ----------------- @@ -1837,7 +1828,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-10 - Spatial weight screening/radius(au): 2.29D+01 Fragment Molecular Orbital Initial Guess @@ -1897,13 +1887,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Orbital symmetries: - 1 a1 2 a1 3 a1 4 b2 5 b1 + 1 a1 2 a1 3 a1 4 b1 5 b2 6 a1 7 b2 8 b1 9 a1 10 a1 - 11 a2 12 a1 13 b1 14 b2 15 a1 - 16 a1 17 a1 18 b1 19 b2 20 a1 - 21 a1 22 a1 23 b2 24 b1 25 a1 - 26 b2 27 b1 28 a1 29 a1 30 b1 - 31 b2 32 a1 33 a2 34 b2 + 11 a2 12 a1 13 b2 14 b1 15 a1 + 16 a1 17 a1 18 b2 19 b1 20 a1 + 21 a1 22 a1 23 b1 24 b2 25 a1 + 26 b2 27 b1 28 a1 29 a1 30 b2 + 31 b1 32 a2 33 a1 34 b2 Symmetry analysis of molecular orbitals - initial beta @@ -1915,7 +1905,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Orbital symmetries: - 1 a1 2 a1 3 a1 4 b1 5 b2 + 1 a1 2 a1 3 a1 4 b2 5 b1 6 a1 7 b2 8 b1 9 a1 10 a1 11 a1 12 b2 13 b1 14 a1 15 a1 16 a1 17 b1 18 b2 19 a1 20 a1 @@ -1923,24 +1913,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 b1 27 b2 28 a1 29 a1 30 a2 31 b1 32 b2 33 a1 34 a1 - Time after variat. SCF: 7.2 - Time prior to 1st pass: 7.2 + Time after variat. SCF: 3.9 + Time prior to 1st pass: 3.9 - Integral file = ./dft_cr2.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 83 Max. records in file = 24026 + Max. records in memory = 42 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 2.388D+05 #integrals = 3.019D+06 #direct = 0.0% #cached =100.0% + #quartets = 2.388D+05 #integrals = 3.020D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 1 moved= 1 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./dft_cr2.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = 128136 + Max. records in memory = 13 Max. recs in file = 111204 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -1954,18 +1944,18 @@ File balance: exchanges= 1 moved= 1 time= 0.0 Symmetry fudging - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated sigma= .10D-02 eFermi= -0.11963 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 7.36 7355783 - Stack Space remaining (MW): 13.11 13106119 + Heap Space remaining (MW): 13.47 13467027 + Stack Space remaining (MW): 16.38 16382919 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2088.0297162226 -2.27D+03 7.01D-03 2.43D-01 14.4 + d= 0,ls=0.0,diis 1 -2088.0297162226 -2.27D+03 7.01D-03 2.43D-01 6.8 7.01D-03 2.43D-01 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -1981,16 +1971,16 @@ File balance: exchanges= 1 moved= 1 time= 0.0 !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.08142 T*S= -2.13E-43 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.08142 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 2 -2088.3284046046 -2.99D-01 3.15D-03 1.42D-01 15.5 + d= 0,ls=0.0,diis 2 -2088.3284046044 -2.99D-01 3.15D-03 1.42D-01 7.4 3.15D-03 1.42D-01 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -1999,34 +1989,34 @@ File balance: exchanges= 1 moved= 1 time= 0.0 !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09860 T*S= -3.16-173 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.09860 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 3 -2088.3761352357 -4.77D-02 1.61D-03 1.54D-02 16.6 + d= 0,ls=0.0,diis 3 -2088.3761352354 -4.77D-02 1.61D-03 1.54D-02 8.0 1.61D-03 1.54D-02 - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.08781 T*S= -4.75E-56 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.08781 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 4 -2088.3820973637 -5.96D-03 7.07D-04 1.33D-02 17.7 + d= 0,ls=0.0,diis 4 -2088.3820973633 -5.96D-03 7.07D-04 1.33D-02 8.5 7.09D-04 1.33D-02 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -2035,15 +2025,33 @@ File balance: exchanges= 1 moved= 1 time= 0.0 !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09421 T*S= -1.03E-96 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.09421 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 5 -2088.3861881599 -4.09D-03 6.08D-04 2.64D-03 18.8 + d= 0,ls=0.0,diis 5 -2088.3861881595 -4.09D-03 6.08D-04 2.64D-03 9.1 5.73D-04 2.63D-03 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09240 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 6 -2088.3877109946 -1.52D-03 9.49D-05 7.51D-05 9.7 + 5.17D-04 3.43D-04 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated @@ -2051,12 +2059,48 @@ File balance: exchanges= 1 moved= 1 time= 0.0 Symmetry fudging - !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09240 T*S= -1.64E-73 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.09085 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 6 -2088.3877109941 -1.52D-03 9.49D-05 7.51D-05 19.9 - 5.17D-04 3.43D-04 + d= 0,ls=0.0,diis 7 -2088.3842017352 3.51D-03 4.54D-04 1.74D-02 10.3 + 8.10D-05 1.61D-02 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09133 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 8 -2088.3881752551 -3.97D-03 1.52D-04 1.32D-05 10.9 + 1.53D-04 1.31D-05 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09114 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 9 -2088.3882100347 -3.48D-05 4.66D-05 3.47D-07 11.5 + 4.50D-05 1.24D-07 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -2065,69 +2109,15 @@ File balance: exchanges= 1 moved= 1 time= 0.0 !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09085 T*S= -5.89E-58 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 7 -2088.3842017302 3.51D-03 4.54D-04 1.74D-02 21.0 - 8.10D-05 1.61D-02 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09133 T*S= -2.24E-58 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 8 -2088.3881752556 -3.97D-03 1.52D-04 1.32D-05 22.1 - 1.53D-04 1.31D-05 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09114 T*S= -3.95E-56 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 9 -2088.3882100351 -3.48D-05 4.66D-05 3.47D-07 23.2 - 4.50D-05 1.24D-07 - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated + sigma= .10D-02 eFermi= -0.09116 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09116 T*S= -3.25E-56 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 10 -2088.3882118291 -1.79D-06 1.79D-06 9.04D-08 24.3 + d= 0,ls=0.0,diis 10 -2088.3882118287 -1.79D-06 1.79D-06 9.04D-08 12.1 2.81D-06 6.87D-08 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -2143,9 +2133,9 @@ File balance: exchanges= 1 moved= 1 time= 0.0 !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09116 T*S= -3.23E-56 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.09116 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 11 -2088.3882118498 -2.07D-08 4.54D-07 6.90D-09 25.4 + d= 0,ls=0.0,diis 11 -2088.3882118494 -2.07D-08 4.54D-07 6.90D-09 12.7 2.50D-07 7.06D-09 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -2159,94 +2149,101 @@ File balance: exchanges= 1 moved= 1 time= 0.0 Symmetry fudging - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09116 T*S= -3.26E-56 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.09116 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 12 -2088.3882118516 -1.74D-09 9.67D-08 4.49D-10 26.6 - 1.52D-07 4.71D-10 + d= 0,ls=0.0,diis 12 -2088.3882118511 -1.74D-09 9.67D-08 4.49D-10 13.2 + 1.52D-07 4.72D-10 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09116 T*S= -3.28E-56 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.09116 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 13 -2088.3882118517 -1.16D-10 1.11D-07 4.54D-12 27.7 - 7.93D-08 2.42D-12 + d= 0,ls=0.0,diis 13 -2088.3882118512 -1.23D-10 1.11D-07 4.55D-12 13.8 + 7.93D-08 2.43D-12 - Total DFT energy = -2088.388211851684 - One electron energy = -3232.675629119815 - Coulomb energy = 1061.851179135004 - Exchange-Corr. energy = -96.861465057359 + Total DFT energy = -2088.388211851250 + One electron energy = -3232.675629123775 + Coulomb energy = 1061.851179139928 + Exchange-Corr. energy = -96.861465057889 Nuclear repulsion energy = 179.297703190486 - Numeric. integr. density = 48.000000177030 + Numeric. integr. density = 48.000000177029 - Total iterative time = 20.5s + Total iterative time = 9.9s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 15 Occ=1.000000D+00 E=-1.699758D+00 Symmetry=b2 - MO Center= 4.1D-30, -9.2D-17, -7.9D-01, r^2= 3.9D-01 + Vector 14 Occ=1.000000D+00 E=-1.699758D+00 Symmetry=b2 + MO Center= 6.3D-33, -2.8D-18, -7.9D-01, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.774876 1 Cr py 13 0.356669 1 Cr py - 16 -0.320232 1 Cr py + 19 0.774876 1 Cr py 13 -0.356669 1 Cr py + 16 0.320232 1 Cr py - Vector 16 Occ=1.000000D+00 E=-1.612006D+00 Symmetry=b1 - MO Center= -8.3D-17, 9.3D-31, 7.9D-01, r^2= 4.0D-01 + Vector 15 Occ=1.000000D+00 E=-1.699758D+00 Symmetry=b1 + MO Center= -2.8D-18, 8.3D-33, -7.9D-01, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.776149 2 Cr px 65 -0.355714 2 Cr px - 68 0.319401 2 Cr px + 18 -0.774876 1 Cr px 12 0.356669 1 Cr px + 15 -0.320232 1 Cr px - Vector 17 Occ=1.000000D+00 E=-1.612006D+00 Symmetry=b2 - MO Center= -1.1D-30, 6.9D-17, 7.9D-01, r^2= 4.0D-01 + Vector 16 Occ=1.000000D+00 E=-1.612006D+00 Symmetry=b2 + MO Center= 4.1D-33, -7.3D-19, 7.9D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.776149 2 Cr py 66 -0.355714 2 Cr py 69 0.319401 2 Cr py - Vector 18 Occ=1.000000D+00 E=-1.585129D+00 Symmetry=a1 - MO Center= -2.7D-16, -2.3D-16, 2.4D-01, r^2= 1.0D+00 + Vector 17 Occ=1.000000D+00 E=-1.612006D+00 Symmetry=b1 + MO Center= -7.5D-19, 1.4D-33, 7.9D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.650853 2 Cr pz 20 0.497452 1 Cr pz - 67 -0.297796 2 Cr pz 70 0.269091 2 Cr pz - 14 -0.227621 1 Cr pz 17 0.207457 1 Cr pz + 71 -0.776149 2 Cr px 65 0.355714 2 Cr px + 68 -0.319401 2 Cr px + + Vector 18 Occ=1.000000D+00 E=-1.585129D+00 Symmetry=a1 + MO Center= -2.2D-16, -1.8D-16, 2.4D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -0.650853 2 Cr pz 20 -0.497452 1 Cr pz + 67 0.297796 2 Cr pz 70 -0.269091 2 Cr pz + 14 0.227621 1 Cr pz 17 -0.207457 1 Cr pz Vector 19 Occ=1.000000D+00 E=-2.100245D-01 Symmetry=b1 - MO Center= 5.9D-17, 9.6D-34, -2.2D-01, r^2= 1.3D+00 + MO Center= 2.3D-16, -3.5D-32, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -0.319730 1 Cr d 1 30 -0.308428 1 Cr d 1 - 40 -0.287051 1 Cr d 1 88 0.231627 2 Cr d 1 - 83 0.221095 2 Cr d 1 93 0.208903 2 Cr d 1 + 35 0.319730 1 Cr d 1 30 0.308428 1 Cr d 1 + 40 0.287051 1 Cr d 1 88 -0.231627 2 Cr d 1 + 83 -0.221095 2 Cr d 1 93 -0.208903 2 Cr d 1 Vector 20 Occ=1.000000D+00 E=-2.100245D-01 Symmetry=b2 - MO Center= 5.2D-32, 1.6D-16, -2.2D-01, r^2= 1.3D+00 + MO Center= -3.0D-32, 2.3D-16, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.319730 1 Cr d -1 28 -0.308428 1 Cr d -1 - 38 -0.287051 1 Cr d -1 86 0.231627 2 Cr d -1 - 81 0.221095 2 Cr d -1 91 0.208903 2 Cr d -1 + 33 0.319730 1 Cr d -1 28 0.308428 1 Cr d -1 + 38 0.287051 1 Cr d -1 86 -0.231627 2 Cr d -1 + 81 -0.221095 2 Cr d -1 91 -0.208903 2 Cr d -1 Vector 21 Occ=1.000000D+00 E=-2.029295D-01 Symmetry=a1 - MO Center= 3.0D-15, -1.2D-14, -2.4D-01, r^2= 1.6D+00 + MO Center= -3.4D-16, -4.9D-16, -2.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -0.322867 1 Cr d 0 29 -0.306424 1 Cr d 0 @@ -2255,30 +2252,30 @@ File balance: exchanges= 1 moved= 1 time= 0.0 92 -0.185106 2 Cr d 0 Vector 22 Occ=1.000000D+00 E=-1.568583D-01 Symmetry=a1 - MO Center= 3.3D-14, -4.0D-14, -3.6D-01, r^2= 4.4D+00 + MO Center= 1.8D-16, 1.2D-16, -3.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.440673 1 Cr s 8 -0.387571 1 Cr s 6 0.281209 1 Cr s 59 0.236652 2 Cr s 5 0.213361 1 Cr s 60 -0.196977 2 Cr s - 58 0.176468 2 Cr s 61 -0.171904 2 Cr s + 58 0.176468 2 Cr s 61 -0.171905 2 Cr s Vector 23 Occ=1.000000D+00 E=-1.536604D-01 Symmetry=a1 - MO Center= -1.7D-14, -1.7D-14, -6.3D-01, r^2= 1.2D+00 + MO Center= 1.1D-16, -7.9D-16, -6.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -0.380597 1 Cr d 2 31 -0.373968 1 Cr d 2 - 41 -0.346338 1 Cr d 2 46 -0.161591 1 Cr d 2 + 36 0.380597 1 Cr d 2 31 0.373968 1 Cr d 2 + 41 0.346338 1 Cr d 2 46 0.161591 1 Cr d 2 Vector 24 Occ=1.000000D+00 E=-1.536604D-01 Symmetry=a2 - MO Center= 1.7D-16, -2.4D-15, -6.3D-01, r^2= 1.2D+00 + MO Center= -9.4D-16, -6.7D-16, -6.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 -0.380597 1 Cr d -2 27 -0.373968 1 Cr d -2 37 -0.346338 1 Cr d -2 42 -0.161591 1 Cr d -2 Vector 25 Occ=0.000000D+00 E=-8.019331D-02 Symmetry=a1 - MO Center= -1.2D-15, 4.4D-17, 2.7D-01, r^2= 7.6D+00 + MO Center= 7.3D-16, 7.2D-16, 2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 1.417955 2 Cr s 8 -1.285907 1 Cr s @@ -2286,39 +2283,39 @@ File balance: exchanges= 1 moved= 1 time= 0.0 59 -0.210371 2 Cr s 79 -0.163872 2 Cr pz Vector 26 Occ=0.000000D+00 E=-5.529985D-02 Symmetry=a1 - MO Center= 4.0D-14, 5.4D-14, 6.3D-01, r^2= 1.2D+00 + MO Center= 5.9D-15, -4.8D-15, 6.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 -0.377643 2 Cr d 2 84 -0.371170 2 Cr d 2 - 94 -0.351449 2 Cr d 2 99 -0.249825 2 Cr d 2 - 36 0.176518 1 Cr d 2 31 0.173822 1 Cr d 2 + 89 0.377643 2 Cr d 2 84 0.371170 2 Cr d 2 + 94 0.351449 2 Cr d 2 99 0.249825 2 Cr d 2 + 36 -0.176518 1 Cr d 2 31 -0.173822 1 Cr d 2 Vector 27 Occ=0.000000D+00 E=-5.529976D-02 Symmetry=a2 - MO Center= -4.9D-14, 5.4D-14, 6.3D-01, r^2= 1.2D+00 + MO Center= -1.5D-14, -1.8D-14, 6.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 -0.377643 2 Cr d -2 80 -0.371170 2 Cr d -2 90 -0.351449 2 Cr d -2 95 -0.249825 2 Cr d -2 32 0.176518 1 Cr d -2 27 0.173822 1 Cr d -2 - Vector 28 Occ=0.000000D+00 E=-4.931445D-02 Symmetry=b1 - MO Center= -1.5D-14, -1.3D-14, -7.7D-01, r^2= 4.5D+00 + Vector 28 Occ=0.000000D+00 E=-4.931445D-02 Symmetry=b2 + MO Center= 8.2D-15, 1.5D-15, -7.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.601578 1 Cr px 18 -0.182434 1 Cr px - 21 0.174264 1 Cr px 77 0.167666 2 Cr px - 35 0.157081 1 Cr d 1 30 0.155547 1 Cr d 1 + 25 0.601578 1 Cr py 19 -0.182434 1 Cr py + 22 0.174264 1 Cr py 78 0.167666 2 Cr py + 33 -0.157081 1 Cr d -1 28 -0.155547 1 Cr d -1 - Vector 29 Occ=0.000000D+00 E=-4.931445D-02 Symmetry=b2 - MO Center= 3.8D-14, 1.1D-14, -7.7D-01, r^2= 4.5D+00 + Vector 29 Occ=0.000000D+00 E=-4.931445D-02 Symmetry=b1 + MO Center= -3.5D-15, 1.1D-14, -7.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -0.601578 1 Cr py 19 0.182434 1 Cr py - 22 -0.174264 1 Cr py 78 -0.167666 2 Cr py - 33 0.157081 1 Cr d -1 28 0.155547 1 Cr d -1 + 24 -0.601578 1 Cr px 18 0.182434 1 Cr px + 21 -0.174264 1 Cr px 77 -0.167666 2 Cr px + 35 -0.157081 1 Cr d 1 30 -0.155547 1 Cr d 1 Vector 30 Occ=0.000000D+00 E=-3.271135D-02 Symmetry=b1 - MO Center= -4.3D-14, -3.9D-14, 9.2D-01, r^2= 3.3D+00 + MO Center= -2.2D-15, 6.8D-15, 9.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 -0.550029 2 Cr px 88 0.258579 2 Cr d 1 @@ -2327,7 +2324,7 @@ File balance: exchanges= 1 moved= 1 time= 0.0 98 0.164018 2 Cr d 1 40 0.162453 1 Cr d 1 Vector 31 Occ=0.000000D+00 E=-3.271135D-02 Symmetry=b2 - MO Center= 1.1D-14, 6.5D-15, 9.2D-01, r^2= 3.3D+00 + MO Center= 7.6D-15, 4.6D-15, 9.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.550029 2 Cr py 86 0.258579 2 Cr d -1 @@ -2336,43 +2333,34 @@ File balance: exchanges= 1 moved= 1 time= 0.0 96 0.164018 2 Cr d -1 38 0.162453 1 Cr d -1 Vector 32 Occ=0.000000D+00 E=-9.852646D-03 Symmetry=a1 - MO Center= 1.2D-17, -7.0D-15, 3.3D-01, r^2= 2.5D+00 + MO Center= -1.5D-16, -1.1D-16, 3.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.743499 1 Cr s 61 -0.683840 2 Cr s - 60 -0.347432 2 Cr s 26 0.326923 1 Cr pz - 92 -0.310166 2 Cr d 0 87 -0.308764 2 Cr d 0 - 82 -0.307126 2 Cr d 0 97 -0.305191 2 Cr d 0 - 44 0.285903 1 Cr d 0 39 0.247760 1 Cr d 0 + 8 -0.743499 1 Cr s 61 0.683840 2 Cr s + 60 0.347432 2 Cr s 26 -0.326923 1 Cr pz + 92 0.310166 2 Cr d 0 87 0.308764 2 Cr d 0 + 82 0.307126 2 Cr d 0 97 0.305191 2 Cr d 0 + 44 -0.285903 1 Cr d 0 39 -0.247760 1 Cr d 0 Vector 33 Occ=0.000000D+00 E= 3.116349D-02 Symmetry=a1 - MO Center= -6.6D-16, 9.9D-15, -1.5D-01, r^2= 8.6D+00 + MO Center= -1.5D-15, -1.5D-15, -1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 1.004594 2 Cr pz 26 -0.840404 1 Cr pz - 8 0.528420 1 Cr s 6 0.169774 1 Cr s + 79 -1.004594 2 Cr pz 26 0.840404 1 Cr pz + 8 -0.528420 1 Cr s 6 -0.169774 1 Cr s - Vector 34 Occ=0.000000D+00 E= 6.660965D-02 Symmetry=a1 - MO Center= -1.7D-14, 1.8D-12, -4.8D-01, r^2= 1.8D+01 + Vector 34 Occ=0.000000D+00 E= 6.660966D-02 Symmetry=a1 + MO Center= -1.6D-29, -2.0D-29, -4.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 9.315827 1 Cr s 61 -8.628815 2 Cr s + 8 9.315826 1 Cr s 61 -8.628815 2 Cr s 26 4.220717 1 Cr pz 79 3.617350 2 Cr pz - 60 -2.765266 2 Cr s 7 1.753431 1 Cr s + 60 -2.765265 2 Cr s 7 1.753431 1 Cr s 23 0.596178 1 Cr pz 76 0.564619 2 Cr pz 44 0.548258 1 Cr d 0 97 -0.328505 2 Cr d 0 - Vector 35 Occ=0.000000D+00 E= 7.538348D-02 Symmetry=b2 - MO Center= 4.1D-17, -1.8D-12, -3.7D-03, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 78 2.135489 2 Cr py 25 -2.122283 1 Cr py - 96 -0.537759 2 Cr d -1 43 -0.474711 1 Cr d -1 - 86 -0.193533 2 Cr d -1 81 -0.187247 2 Cr d -1 - 33 -0.180535 1 Cr d -1 28 -0.175331 1 Cr d -1 - - Vector 36 Occ=0.000000D+00 E= 7.538348D-02 Symmetry=b1 - MO Center= 1.1D-14, 3.2D-16, -3.7D-03, r^2= 8.4D+00 + Vector 35 Occ=0.000000D+00 E= 7.538348D-02 Symmetry=b1 + MO Center= -1.5D-15, 7.9D-16, -3.7D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 2.135489 2 Cr px 24 -2.122283 1 Cr px @@ -2380,230 +2368,246 @@ File balance: exchanges= 1 moved= 1 time= 0.0 88 0.193533 2 Cr d 1 83 0.187247 2 Cr d 1 35 0.180535 1 Cr d 1 30 0.175331 1 Cr d 1 - Vector 37 Occ=0.000000D+00 E= 8.304717D-02 Symmetry=a1 - MO Center= -6.1D-30, 4.3D-29, 5.0D-01, r^2= 1.0D+01 + Vector 36 Occ=0.000000D+00 E= 7.538348D-02 Symmetry=b2 + MO Center= -2.8D-16, -1.8D-15, -3.7D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -3.881103 2 Cr s 7 2.849979 1 Cr s - 79 2.317364 2 Cr pz 60 1.416022 2 Cr s - 8 1.040402 1 Cr s 97 -0.634882 2 Cr d 0 - 44 -0.334184 1 Cr d 0 59 -0.273312 2 Cr s - 6 -0.246576 1 Cr s 76 0.158522 2 Cr pz + 78 2.135489 2 Cr py 25 -2.122283 1 Cr py + 96 -0.537759 2 Cr d -1 43 -0.474711 1 Cr d -1 + 86 -0.193533 2 Cr d -1 81 -0.187247 2 Cr d -1 + 33 -0.180535 1 Cr d -1 28 -0.175331 1 Cr d -1 + + Vector 37 Occ=0.000000D+00 E= 8.304717D-02 Symmetry=a1 + MO Center= -1.5D-30, -1.5D-30, 5.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 3.881103 2 Cr s 7 -2.849979 1 Cr s + 79 -2.317364 2 Cr pz 60 -1.416022 2 Cr s + 8 -1.040402 1 Cr s 97 0.634882 2 Cr d 0 + 44 0.334184 1 Cr d 0 59 0.273312 2 Cr s + 6 0.246576 1 Cr s 76 -0.158522 2 Cr pz Vector 38 Occ=0.000000D+00 E= 1.683993D-01 Symmetry=a1 - MO Center= -5.1D-16, 2.3D-15, -2.4D-01, r^2= 5.7D+00 + MO Center= 3.6D-16, -7.5D-17, -2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 0.712249 1 Cr d 2 99 0.425852 2 Cr d 2 - 94 -0.181014 2 Cr d 2 41 -0.168046 1 Cr d 2 - 84 -0.153000 2 Cr d 2 + 46 -0.712249 1 Cr d 2 99 -0.425852 2 Cr d 2 + 94 0.181014 2 Cr d 2 41 0.168046 1 Cr d 2 + 84 0.153000 2 Cr d 2 Vector 39 Occ=0.000000D+00 E= 1.683993D-01 Symmetry=a2 - MO Center= 2.5D-15, -4.0D-16, -2.4D-01, r^2= 5.7D+00 + MO Center= 2.8D-15, -1.1D-16, -2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 0.712249 1 Cr d -2 95 0.425852 2 Cr d -2 - 90 -0.181014 2 Cr d -2 37 -0.168046 1 Cr d -2 - 80 -0.153000 2 Cr d -2 + 42 -0.712249 1 Cr d -2 95 -0.425852 2 Cr d -2 + 90 0.181014 2 Cr d -2 37 0.168046 1 Cr d -2 + 80 0.153000 2 Cr d -2 - Vector 40 Occ=0.000000D+00 E= 2.196176D-01 Symmetry=b2 - MO Center= -1.4D-16, 1.7D-15, -2.2D-02, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.930880 1 Cr d -1 96 -0.650398 2 Cr d -1 - 78 -0.537504 2 Cr py 22 0.176055 1 Cr py - 91 0.165836 2 Cr d -1 - - Vector 41 Occ=0.000000D+00 E= 2.196176D-01 Symmetry=b1 - MO Center= 1.5D-15, -8.6D-17, -2.2D-02, r^2= 7.2D+00 + Vector 40 Occ=0.000000D+00 E= 2.196176D-01 Symmetry=b1 + MO Center= 1.6D-15, -3.6D-16, -2.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 -0.930880 1 Cr d 1 98 0.650398 2 Cr d 1 77 -0.537504 2 Cr px 21 0.176055 1 Cr px 93 -0.165836 2 Cr d 1 - Vector 42 Occ=0.000000D+00 E= 2.321593D-01 Symmetry=a1 - MO Center= 1.9D-15, 1.4D-15, -2.1D-02, r^2= 7.5D+00 + Vector 41 Occ=0.000000D+00 E= 2.196176D-01 Symmetry=b2 + MO Center= -4.9D-16, 1.6D-15, -2.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 1.238113 2 Cr s 60 -1.076169 2 Cr s - 8 -1.072769 1 Cr s 44 1.039426 1 Cr d 0 - 97 -0.779315 2 Cr d 0 7 0.752576 1 Cr s - 79 -0.695141 2 Cr pz 76 0.558773 2 Cr pz + 43 0.930880 1 Cr d -1 96 -0.650398 2 Cr d -1 + 78 -0.537504 2 Cr py 22 0.176055 1 Cr py + 91 0.165836 2 Cr d -1 + + Vector 42 Occ=0.000000D+00 E= 2.321593D-01 Symmetry=a1 + MO Center= 1.6D-15, 1.7D-15, -2.1D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 1.238114 2 Cr s 60 -1.076168 2 Cr s + 8 -1.072769 1 Cr s 44 1.039425 1 Cr d 0 + 97 -0.779315 2 Cr d 0 7 0.752575 1 Cr s + 79 -0.695141 2 Cr pz 76 0.558772 2 Cr pz 23 0.536719 1 Cr pz 26 -0.291042 1 Cr pz Vector 43 Occ=0.000000D+00 E= 2.483587D-01 Symmetry=a1 - MO Center= 1.7D-15, 1.2D-15, 2.4D-01, r^2= 7.2D+00 + MO Center= 1.2D-15, 4.2D-15, 2.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 -1.249642 2 Cr d 2 46 1.116734 1 Cr d 2 94 0.181988 2 Cr d 2 Vector 44 Occ=0.000000D+00 E= 2.483587D-01 Symmetry=a2 - MO Center= -6.7D-16, 1.1D-15, 2.4D-01, r^2= 7.2D+00 + MO Center= 2.6D-15, 2.6D-15, 2.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.249641 2 Cr d -2 42 -1.116734 1 Cr d -2 90 -0.181988 2 Cr d -2 - Vector 45 Occ=0.000000D+00 E= 2.788523D-01 Symmetry=b2 - MO Center= 9.3D-17, -2.8D-15, -5.5D-01, r^2= 8.8D+00 + Vector 45 Occ=0.000000D+00 E= 2.788523D-01 Symmetry=b1 + MO Center= -1.9D-15, -1.9D-15, -5.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -3.899364 1 Cr py 78 3.511679 2 Cr py - 43 -2.136300 1 Cr d -1 96 -1.942629 2 Cr d -1 - 22 0.417093 1 Cr py 75 0.248784 2 Cr py - 19 -0.211816 1 Cr py 91 0.178464 2 Cr d -1 + 24 3.899364 1 Cr px 77 -3.511679 2 Cr px + 45 -2.136300 1 Cr d 1 98 -1.942629 2 Cr d 1 + 21 -0.417093 1 Cr px 74 -0.248784 2 Cr px + 18 0.211816 1 Cr px 93 0.178464 2 Cr d 1 - Vector 46 Occ=0.000000D+00 E= 2.788523D-01 Symmetry=b1 - MO Center= 5.9D-16, -2.1D-16, -5.5D-01, r^2= 8.8D+00 + Vector 46 Occ=0.000000D+00 E= 2.788523D-01 Symmetry=b2 + MO Center= -2.8D-15, -5.9D-15, -5.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -3.899364 1 Cr px 77 3.511679 2 Cr px - 45 2.136300 1 Cr d 1 98 1.942629 2 Cr d 1 - 21 0.417093 1 Cr px 74 0.248784 2 Cr px - 18 -0.211816 1 Cr px 93 -0.178464 2 Cr d 1 + 25 3.899364 1 Cr py 78 -3.511679 2 Cr py + 43 2.136300 1 Cr d -1 96 1.942629 2 Cr d -1 + 22 -0.417093 1 Cr py 75 -0.248784 2 Cr py + 19 0.211816 1 Cr py 91 -0.178464 2 Cr d -1 - Vector 47 Occ=0.000000D+00 E= 3.040212D-01 Symmetry=b1 - MO Center= -2.5D-16, -3.6D-18, 5.7D-01, r^2= 5.6D+00 + Vector 47 Occ=0.000000D+00 E= 3.040212D-01 Symmetry=b2 + MO Center= -2.2D-15, -6.8D-17, 5.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 -1.845722 2 Cr px 98 -1.167679 2 Cr d 1 - 21 1.055222 1 Cr px 74 0.924076 2 Cr px - 24 0.790432 1 Cr px 45 -0.393145 1 Cr d 1 - 71 -0.324660 2 Cr px 18 -0.279303 1 Cr px + 78 1.845722 2 Cr py 96 -1.167679 2 Cr d -1 + 22 -1.055222 1 Cr py 75 -0.924076 2 Cr py + 25 -0.790432 1 Cr py 43 -0.393145 1 Cr d -1 + 72 0.324660 2 Cr py 19 0.279303 1 Cr py - Vector 48 Occ=0.000000D+00 E= 3.040212D-01 Symmetry=b2 - MO Center= -1.7D-15, -1.7D-15, 5.7D-01, r^2= 5.6D+00 + Vector 48 Occ=0.000000D+00 E= 3.040212D-01 Symmetry=b1 + MO Center= -1.5D-15, -1.4D-16, 5.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 -1.845722 2 Cr py 96 1.167679 2 Cr d -1 - 22 1.055222 1 Cr py 75 0.924076 2 Cr py - 25 0.790432 1 Cr py 43 0.393145 1 Cr d -1 - 72 -0.324660 2 Cr py 19 -0.279303 1 Cr py + 77 1.845722 2 Cr px 98 1.167679 2 Cr d 1 + 21 -1.055222 1 Cr px 74 -0.924076 2 Cr px + 24 -0.790432 1 Cr px 45 0.393145 1 Cr d 1 + 71 0.324660 2 Cr px 18 0.279303 1 Cr px Vector 49 Occ=0.000000D+00 E= 3.051420D-01 Symmetry=a1 - MO Center= -2.6D-31, 6.3D-29, -6.4D-01, r^2= 9.4D+00 + MO Center= -2.1D-16, 1.7D-16, -6.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 5.878269 2 Cr s 26 -5.749151 1 Cr pz - 8 -5.206432 1 Cr s 61 2.521111 2 Cr s - 44 -2.496298 1 Cr d 0 97 -1.553643 2 Cr d 0 - 76 -1.078399 2 Cr pz 79 0.678880 2 Cr pz - 7 -0.445127 1 Cr s 6 0.306124 1 Cr s + 60 5.878266 2 Cr s 26 -5.749149 1 Cr pz + 8 -5.206430 1 Cr s 61 2.521108 2 Cr s + 44 -2.496297 1 Cr d 0 97 -1.553644 2 Cr d 0 + 76 -1.078399 2 Cr pz 79 0.678882 2 Cr pz + 7 -0.445124 1 Cr s 6 0.306124 1 Cr s Vector 50 Occ=0.000000D+00 E= 3.223006D-01 Symmetry=a1 - MO Center= 1.9D-30, -7.1D-29, 7.1D-01, r^2= 1.2D+01 + MO Center= -1.5D-29, -1.5D-29, 7.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -11.250429 2 Cr s 7 10.455563 1 Cr s - 8 10.388118 1 Cr s 60 -8.691202 2 Cr s - 79 8.323735 2 Cr pz 26 6.138998 1 Cr pz - 97 -2.208529 2 Cr d 0 23 1.662452 1 Cr pz + 61 -11.250430 2 Cr s 7 10.455562 1 Cr s + 8 10.388119 1 Cr s 60 -8.691202 2 Cr s + 79 8.323734 2 Cr pz 26 6.138999 1 Cr pz + 97 -2.208529 2 Cr d 0 23 1.662451 1 Cr pz 76 1.193729 2 Cr pz 44 0.833424 1 Cr d 0 Vector 51 Occ=0.000000D+00 E= 3.737455D-01 Symmetry=a1 - MO Center= -4.1D-16, -4.1D-16, 4.6D-02, r^2= 5.6D+00 + MO Center= -1.5D-15, -9.3D-16, 4.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.736830 2 Cr s 7 1.602455 1 Cr s - 97 -1.375210 2 Cr d 0 44 -1.353137 1 Cr d 0 - 79 1.048394 2 Cr pz 26 -1.039496 1 Cr pz - 61 -1.008397 2 Cr s 8 -0.938206 1 Cr s - 23 -0.800241 1 Cr pz 76 0.719040 2 Cr pz + 60 -1.736830 2 Cr s 7 -1.602455 1 Cr s + 97 1.375210 2 Cr d 0 44 1.353137 1 Cr d 0 + 79 -1.048394 2 Cr pz 26 1.039496 1 Cr pz + 61 1.008397 2 Cr s 8 0.938206 1 Cr s + 23 0.800241 1 Cr pz 76 -0.719040 2 Cr pz Vector 52 Occ=0.000000D+00 E= 5.114352D-01 Symmetry=b2 - MO Center= -1.3D-16, 5.6D-17, 6.5D-02, r^2= 5.3D+00 + MO Center= -3.1D-17, -2.0D-16, 6.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.964320 1 Cr py 78 -1.905407 2 Cr py - 43 1.873598 1 Cr d -1 96 1.869207 2 Cr d -1 - 75 -1.828252 2 Cr py 22 1.708829 1 Cr py - 72 0.385287 2 Cr py 19 -0.336452 1 Cr py + 25 -1.964320 1 Cr py 78 1.905407 2 Cr py + 43 -1.873598 1 Cr d -1 96 -1.869207 2 Cr d -1 + 75 1.828252 2 Cr py 22 -1.708829 1 Cr py + 72 -0.385287 2 Cr py 19 0.336452 1 Cr py DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 15 Occ=1.000000D+00 E=-1.699758D+00 Symmetry=b2 - MO Center= 3.3D-31, -4.1D-17, 7.9D-01, r^2= 3.9D-01 + Vector 14 Occ=1.000000D+00 E=-1.699758D+00 Symmetry=b2 + MO Center= 5.2D-33, -2.8D-18, 7.9D-01, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 -0.774876 2 Cr py 66 0.356669 2 Cr py - 69 -0.320231 2 Cr py + 72 0.774876 2 Cr py 66 -0.356669 2 Cr py + 69 0.320231 2 Cr py - Vector 16 Occ=1.000000D+00 E=-1.612006D+00 Symmetry=b1 - MO Center= -1.8D-16, 1.0D-30, -7.9D-01, r^2= 4.0D-01 + Vector 15 Occ=1.000000D+00 E=-1.699758D+00 Symmetry=b1 + MO Center= -2.8D-18, 3.9D-34, 7.9D-01, r^2= 3.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.776149 1 Cr px 12 -0.355714 1 Cr px - 15 0.319401 1 Cr px + 71 -0.774876 2 Cr px 65 0.356669 2 Cr px + 68 -0.320231 2 Cr px - Vector 17 Occ=1.000000D+00 E=-1.612006D+00 Symmetry=b2 - MO Center= -5.6D-31, -6.7D-17, -7.9D-01, r^2= 4.0D-01 + Vector 16 Occ=1.000000D+00 E=-1.612006D+00 Symmetry=b2 + MO Center= 3.9D-34, -7.3D-19, -7.9D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -0.776149 1 Cr py 13 0.355714 1 Cr py 16 -0.319401 1 Cr py - Vector 18 Occ=1.000000D+00 E=-1.585129D+00 Symmetry=a1 - MO Center= -2.5D-16, -2.3D-16, -2.4D-01, r^2= 1.0D+00 + Vector 17 Occ=1.000000D+00 E=-1.612006D+00 Symmetry=b1 + MO Center= -7.5D-19, 4.9D-33, -7.9D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.650853 1 Cr pz 73 0.497452 2 Cr pz - 14 -0.297796 1 Cr pz 17 0.269091 1 Cr pz - 67 -0.227621 2 Cr pz 70 0.207457 2 Cr pz + 18 0.776149 1 Cr px 12 -0.355714 1 Cr px + 15 0.319401 1 Cr px - Vector 19 Occ=1.000000D+00 E=-2.100245D-01 Symmetry=b2 - MO Center= 8.5D-32, 4.8D-16, 2.2D-01, r^2= 1.3D+00 + Vector 18 Occ=1.000000D+00 E=-1.585129D+00 Symmetry=a1 + MO Center= -1.0D-16, -2.7D-16, -2.4D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.650853 1 Cr pz 73 -0.497452 2 Cr pz + 14 0.297796 1 Cr pz 17 -0.269091 1 Cr pz + 67 0.227621 2 Cr pz 70 -0.207457 2 Cr pz + + Vector 19 Occ=1.000000D+00 E=-2.100245D-01 Symmetry=b1 + MO Center= 2.3D-16, -3.1D-32, 2.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 -0.319730 2 Cr d 1 83 -0.308429 2 Cr d 1 + 93 -0.287051 2 Cr d 1 35 0.231627 1 Cr d 1 + 30 0.221095 1 Cr d 1 40 0.208903 1 Cr d 1 + + Vector 20 Occ=1.000000D+00 E=-2.100245D-01 Symmetry=b2 + MO Center= -2.4D-32, 2.3D-16, 2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 0.319730 2 Cr d -1 81 0.308429 2 Cr d -1 91 0.287051 2 Cr d -1 33 -0.231627 1 Cr d -1 28 -0.221095 1 Cr d -1 38 -0.208903 1 Cr d -1 - Vector 20 Occ=1.000000D+00 E=-2.100245D-01 Symmetry=b1 - MO Center= -6.0D-17, -4.7D-32, 2.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 88 0.319730 2 Cr d 1 83 0.308429 2 Cr d 1 - 93 0.287051 2 Cr d 1 35 -0.231627 1 Cr d 1 - 30 -0.221095 1 Cr d 1 40 -0.208903 1 Cr d 1 - Vector 21 Occ=1.000000D+00 E=-2.029295D-01 Symmetry=a1 - MO Center= -9.0D-15, 2.1D-14, 2.4D-01, r^2= 1.6D+00 + MO Center= -4.0D-16, -4.1D-16, 2.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.322867 2 Cr d 0 82 0.306424 2 Cr d 0 - 92 0.264462 2 Cr d 0 34 0.235483 1 Cr d 0 - 29 0.219429 1 Cr d 0 60 -0.191259 2 Cr s - 39 0.185106 1 Cr d 0 + 87 -0.322867 2 Cr d 0 82 -0.306424 2 Cr d 0 + 92 -0.264462 2 Cr d 0 34 -0.235483 1 Cr d 0 + 29 -0.219429 1 Cr d 0 60 0.191259 2 Cr s + 39 -0.185106 1 Cr d 0 Vector 22 Occ=1.000000D+00 E=-1.568583D-01 Symmetry=a1 - MO Center= 3.5D-14, -5.6D-14, 3.6D-01, r^2= 4.4D+00 + MO Center= 1.1D-16, 1.4D-16, 3.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -0.440673 2 Cr s 61 -0.387571 2 Cr s - 59 0.281209 2 Cr s 6 0.236652 1 Cr s - 58 0.213361 2 Cr s 7 -0.196976 1 Cr s - 5 0.176468 1 Cr s 8 -0.171904 1 Cr s + 60 0.440673 2 Cr s 61 0.387571 2 Cr s + 59 -0.281209 2 Cr s 6 -0.236652 1 Cr s + 58 -0.213361 2 Cr s 7 0.196976 1 Cr s + 5 -0.176468 1 Cr s 8 0.171904 1 Cr s Vector 23 Occ=1.000000D+00 E=-1.536605D-01 Symmetry=a1 - MO Center= -3.2D-17, 1.6D-17, 6.3D-01, r^2= 1.2D+00 + MO Center= -4.3D-16, 5.2D-16, 6.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 -0.380597 2 Cr d 2 84 -0.373968 2 Cr d 2 94 -0.346338 2 Cr d 2 99 -0.161591 2 Cr d 2 Vector 24 Occ=1.000000D+00 E=-1.536604D-01 Symmetry=a2 - MO Center= -1.9D-17, -9.4D-18, 6.3D-01, r^2= 1.2D+00 + MO Center= 1.7D-15, -1.7D-15, 6.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 -0.380597 2 Cr d -2 80 -0.373968 2 Cr d -2 - 90 -0.346338 2 Cr d -2 95 -0.161591 2 Cr d -2 + 85 0.380597 2 Cr d -2 80 0.373968 2 Cr d -2 + 90 0.346338 2 Cr d -2 95 0.161591 2 Cr d -2 Vector 25 Occ=0.000000D+00 E=-8.019329D-02 Symmetry=a1 - MO Center= 7.0D-16, 2.4D-16, -2.7D-01, r^2= 7.6D+00 + MO Center= 6.7D-16, 7.1D-16, -2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.417955 1 Cr s 61 1.285907 2 Cr s @@ -2611,23 +2615,23 @@ File balance: exchanges= 1 moved= 1 time= 0.0 6 0.210371 1 Cr s 26 -0.163872 1 Cr pz Vector 26 Occ=0.000000D+00 E=-5.529981D-02 Symmetry=a1 - MO Center= -5.7D-14, -6.4D-14, -6.3D-01, r^2= 1.2D+00 + MO Center= 6.1D-16, 2.0D-15, -6.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -0.377643 1 Cr d 2 31 -0.371170 1 Cr d 2 - 41 -0.351449 1 Cr d 2 46 -0.249825 1 Cr d 2 - 89 0.176518 2 Cr d 2 84 0.173822 2 Cr d 2 + 36 0.377643 1 Cr d 2 31 0.371170 1 Cr d 2 + 41 0.351449 1 Cr d 2 46 0.249825 1 Cr d 2 + 89 -0.176518 2 Cr d 2 84 -0.173822 2 Cr d 2 Vector 27 Occ=0.000000D+00 E=-5.529973D-02 Symmetry=a2 - MO Center= 3.6D-15, 1.3D-14, -6.3D-01, r^2= 1.2D+00 + MO Center= -6.7D-15, 9.5D-15, -6.3D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.377643 1 Cr d -2 27 0.371170 1 Cr d -2 - 37 0.351449 1 Cr d -2 42 0.249825 1 Cr d -2 - 85 -0.176518 2 Cr d -2 80 -0.173822 2 Cr d -2 + 32 -0.377643 1 Cr d -2 27 -0.371170 1 Cr d -2 + 37 -0.351449 1 Cr d -2 42 -0.249825 1 Cr d -2 + 85 0.176518 2 Cr d -2 80 0.173822 2 Cr d -2 Vector 28 Occ=0.000000D+00 E=-4.931450D-02 Symmetry=b1 - MO Center= 6.4D-15, -1.0D-14, 7.7D-01, r^2= 4.5D+00 + MO Center= -2.5D-15, -4.1D-15, 7.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 -0.601578 2 Cr px 71 0.182434 2 Cr px @@ -2635,15 +2639,15 @@ File balance: exchanges= 1 moved= 1 time= 0.0 88 0.157081 2 Cr d 1 83 0.155547 2 Cr d 1 Vector 29 Occ=0.000000D+00 E=-4.931450D-02 Symmetry=b2 - MO Center= -1.8D-14, 4.6D-14, 7.7D-01, r^2= 4.5D+00 + MO Center= -9.2D-16, -1.6D-15, 7.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.601578 2 Cr py 72 -0.182434 2 Cr py - 75 0.174265 2 Cr py 25 0.167666 1 Cr py - 86 0.157081 2 Cr d -1 81 0.155547 2 Cr d -1 + 78 -0.601578 2 Cr py 72 0.182434 2 Cr py + 75 -0.174265 2 Cr py 25 -0.167666 1 Cr py + 86 -0.157081 2 Cr d -1 81 -0.155547 2 Cr d -1 Vector 30 Occ=0.000000D+00 E=-3.271129D-02 Symmetry=b2 - MO Center= 1.8D-14, 5.7D-14, -9.2D-01, r^2= 3.3D+00 + MO Center= 6.3D-15, -9.4D-16, -9.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.550029 1 Cr py 33 -0.258579 1 Cr d -1 @@ -2652,43 +2656,43 @@ File balance: exchanges= 1 moved= 1 time= 0.0 43 -0.164018 1 Cr d -1 91 -0.162453 2 Cr d -1 Vector 31 Occ=0.000000D+00 E=-3.271129D-02 Symmetry=b1 - MO Center= 2.2D-14, -4.0D-15, -9.2D-01, r^2= 3.3D+00 + MO Center= 1.7D-15, -3.2D-15, -9.2D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -0.550029 1 Cr px 35 -0.258579 1 Cr d 1 - 30 -0.256018 1 Cr d 1 40 -0.248943 1 Cr d 1 - 83 -0.168438 2 Cr d 1 88 -0.166007 2 Cr d 1 - 45 -0.164018 1 Cr d 1 93 -0.162453 2 Cr d 1 + 24 0.550029 1 Cr px 35 0.258579 1 Cr d 1 + 30 0.256018 1 Cr d 1 40 0.248943 1 Cr d 1 + 83 0.168438 2 Cr d 1 88 0.166007 2 Cr d 1 + 45 0.164018 1 Cr d 1 93 0.162453 2 Cr d 1 Vector 32 Occ=0.000000D+00 E=-9.852621D-03 Symmetry=a1 - MO Center= -7.1D-16, 1.2D-15, -3.3D-01, r^2= 2.5D+00 + MO Center= -6.9D-16, -4.0D-16, -3.3D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 -0.743500 2 Cr s 8 0.683840 1 Cr s 7 0.347432 1 Cr s 79 0.326923 2 Cr pz 39 0.310166 1 Cr d 0 34 0.308764 1 Cr d 0 29 0.307126 1 Cr d 0 44 0.305191 1 Cr d 0 - 97 -0.285903 2 Cr d 0 92 -0.247760 2 Cr d 0 + 97 -0.285903 2 Cr d 0 92 -0.247759 2 Cr d 0 Vector 33 Occ=0.000000D+00 E= 3.116348D-02 Symmetry=a1 - MO Center= -6.5D-16, -1.1D-14, 1.5D-01, r^2= 8.6D+00 + MO Center= -1.5D-15, -1.5D-15, 1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.004594 1 Cr pz 79 -0.840405 2 Cr pz 61 -0.528418 2 Cr s 59 -0.169775 2 Cr s Vector 34 Occ=0.000000D+00 E= 6.660963D-02 Symmetry=a1 - MO Center= 3.8D-14, 9.1D-13, 4.8D-01, r^2= 1.8D+01 + MO Center= 3.8D-15, 3.9D-15, 4.8D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 9.315824 2 Cr s 8 -8.628806 1 Cr s + 61 9.315823 2 Cr s 8 -8.628806 1 Cr s 79 -4.220716 2 Cr pz 26 -3.617345 1 Cr pz 7 -2.765268 1 Cr s 60 1.753425 2 Cr s 76 -0.596178 2 Cr pz 23 -0.564618 1 Cr pz 97 0.548259 2 Cr d 0 44 -0.328504 1 Cr d 0 Vector 35 Occ=0.000000D+00 E= 7.538348D-02 Symmetry=b1 - MO Center= -4.0D-14, 1.4D-15, 3.7D-03, r^2= 8.4D+00 + MO Center= -6.5D-15, -1.0D-15, 3.7D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 -2.135489 1 Cr px 77 2.122283 2 Cr px @@ -2697,91 +2701,82 @@ File balance: exchanges= 1 moved= 1 time= 0.0 88 0.180535 2 Cr d 1 83 0.175331 2 Cr d 1 Vector 36 Occ=0.000000D+00 E= 7.538348D-02 Symmetry=b2 - MO Center= -3.8D-15, -9.0D-13, 3.7D-03, r^2= 8.4D+00 + MO Center= -7.1D-16, -7.1D-15, 3.7D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 2.135489 1 Cr py 78 -2.122283 2 Cr py - 43 0.537759 1 Cr d -1 96 0.474711 2 Cr d -1 - 33 0.193533 1 Cr d -1 28 0.187247 1 Cr d -1 - 86 0.180535 2 Cr d -1 81 0.175331 2 Cr d -1 + 25 -2.135489 1 Cr py 78 2.122283 2 Cr py + 43 -0.537759 1 Cr d -1 96 -0.474711 2 Cr d -1 + 33 -0.193533 1 Cr d -1 28 -0.187247 1 Cr d -1 + 86 -0.180535 2 Cr d -1 81 -0.175331 2 Cr d -1 Vector 37 Occ=0.000000D+00 E= 8.304719D-02 Symmetry=a1 - MO Center= -3.5D-29, 6.8D-29, -5.0D-01, r^2= 1.0D+01 + MO Center= -5.5D-30, -4.2D-30, -5.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -3.881124 1 Cr s 60 2.849984 2 Cr s - 26 -2.317373 1 Cr pz 7 1.416015 1 Cr s - 61 1.040424 2 Cr s 44 -0.634883 1 Cr d 0 - 97 -0.334182 2 Cr d 0 6 -0.273312 1 Cr s - 59 -0.246575 2 Cr s 23 -0.158523 1 Cr pz + 8 3.881124 1 Cr s 60 -2.849984 2 Cr s + 26 2.317373 1 Cr pz 7 -1.416015 1 Cr s + 61 -1.040424 2 Cr s 44 0.634883 1 Cr d 0 + 97 0.334182 2 Cr d 0 6 0.273312 1 Cr s + 59 0.246575 2 Cr s 23 0.158523 1 Cr pz Vector 38 Occ=0.000000D+00 E= 1.683993D-01 Symmetry=a1 - MO Center= -5.5D-16, 1.4D-15, 2.4D-01, r^2= 5.7D+00 + MO Center= 1.2D-15, -1.8D-15, 2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 -0.712250 2 Cr d 2 46 -0.425851 1 Cr d 2 - 41 0.181014 1 Cr d 2 94 0.168046 2 Cr d 2 - 31 0.153000 1 Cr d 2 + 99 0.712250 2 Cr d 2 46 0.425851 1 Cr d 2 + 41 -0.181014 1 Cr d 2 94 -0.168046 2 Cr d 2 + 31 -0.153000 1 Cr d 2 Vector 39 Occ=0.000000D+00 E= 1.683993D-01 Symmetry=a2 - MO Center= 7.4D-16, 1.4D-15, 2.4D-01, r^2= 5.7D+00 + MO Center= 2.1D-15, -6.9D-16, 2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.712250 2 Cr d -2 42 0.425851 1 Cr d -2 - 37 -0.181014 1 Cr d -2 90 -0.168046 2 Cr d -2 - 27 -0.153000 1 Cr d -2 + 95 -0.712250 2 Cr d -2 42 -0.425851 1 Cr d -2 + 37 0.181014 1 Cr d -2 90 0.168046 2 Cr d -2 + 27 0.153000 1 Cr d -2 - Vector 40 Occ=0.000000D+00 E= 2.196176D-01 Symmetry=b2 - MO Center= -1.2D-16, 2.3D-15, 2.2D-02, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 -0.930882 2 Cr d -1 43 0.650397 1 Cr d -1 - 25 -0.537507 1 Cr py 75 0.176055 2 Cr py - 38 -0.165836 1 Cr d -1 - - Vector 41 Occ=0.000000D+00 E= 2.196176D-01 Symmetry=b1 - MO Center= -7.2D-16, -9.1D-17, 2.2D-02, r^2= 7.2D+00 + Vector 40 Occ=0.000000D+00 E= 2.196176D-01 Symmetry=b1 + MO Center= 1.4D-15, 2.1D-16, 2.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -0.930882 2 Cr d 1 45 0.650397 1 Cr d 1 24 0.537507 1 Cr px 74 -0.176055 2 Cr px 40 -0.165836 1 Cr d 1 - Vector 42 Occ=0.000000D+00 E= 2.321593D-01 Symmetry=a1 - MO Center= 3.6D-15, 9.8D-16, 2.1D-02, r^2= 7.5D+00 + Vector 41 Occ=0.000000D+00 E= 2.196176D-01 Symmetry=b2 + MO Center= 7.0D-17, 1.5D-15, 2.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.238113 1 Cr s 7 -1.076172 1 Cr s - 61 -1.072767 2 Cr s 97 1.039427 2 Cr d 0 - 44 -0.779314 1 Cr d 0 60 0.752575 2 Cr s - 26 0.695142 1 Cr pz 23 -0.558773 1 Cr pz - 76 -0.536719 2 Cr pz 79 0.291039 2 Cr pz + 96 -0.930882 2 Cr d -1 43 0.650397 1 Cr d -1 + 25 -0.537507 1 Cr py 75 0.176055 2 Cr py + 38 -0.165836 1 Cr d -1 + + Vector 42 Occ=0.000000D+00 E= 2.321593D-01 Symmetry=a1 + MO Center= 1.9D-15, 2.0D-15, 2.1D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.238114 1 Cr s 7 1.076171 1 Cr s + 61 1.072767 2 Cr s 97 -1.039427 2 Cr d 0 + 44 0.779314 1 Cr d 0 60 -0.752574 2 Cr s + 26 -0.695143 1 Cr pz 23 0.558772 1 Cr pz + 76 0.536719 2 Cr pz 79 -0.291040 2 Cr pz Vector 43 Occ=0.000000D+00 E= 2.483587D-01 Symmetry=a1 - MO Center= 1.3D-15, 1.8D-15, -2.4D-01, r^2= 7.2D+00 + MO Center= 4.2D-16, 1.8D-15, -2.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 1.249642 1 Cr d 2 99 -1.116733 2 Cr d 2 41 -0.181988 1 Cr d 2 Vector 44 Occ=0.000000D+00 E= 2.483587D-01 Symmetry=a2 - MO Center= 3.4D-15, 6.2D-16, -2.4D-01, r^2= 7.2D+00 + MO Center= 5.2D-15, 4.0D-15, -2.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -1.249642 1 Cr d -2 95 1.116733 2 Cr d -2 - 37 0.181988 1 Cr d -2 + 42 1.249642 1 Cr d -2 95 -1.116733 2 Cr d -2 + 37 -0.181988 1 Cr d -2 - Vector 45 Occ=0.000000D+00 E= 2.788523D-01 Symmetry=b2 - MO Center= -3.1D-15, -3.3D-15, 5.5D-01, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 78 3.899362 2 Cr py 25 -3.511675 1 Cr py - 96 -2.136299 2 Cr d -1 43 -1.942627 1 Cr d -1 - 75 -0.417095 2 Cr py 22 -0.248785 1 Cr py - 72 0.211817 2 Cr py 38 0.178464 1 Cr d -1 - - Vector 46 Occ=0.000000D+00 E= 2.788523D-01 Symmetry=b1 - MO Center= 6.9D-16, -4.9D-16, 5.5D-01, r^2= 8.8D+00 + Vector 45 Occ=0.000000D+00 E= 2.788523D-01 Symmetry=b1 + MO Center= -6.9D-16, -4.6D-15, 5.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 -3.899362 2 Cr px 24 3.511675 1 Cr px @@ -2789,62 +2784,71 @@ File balance: exchanges= 1 moved= 1 time= 0.0 74 0.417095 2 Cr px 21 0.248785 1 Cr px 71 -0.211817 2 Cr px 40 0.178464 1 Cr d 1 - Vector 47 Occ=0.000000D+00 E= 3.040212D-01 Symmetry=b1 - MO Center= 1.6D-16, -1.4D-15, -5.7D-01, r^2= 5.6D+00 + Vector 46 Occ=0.000000D+00 E= 2.788523D-01 Symmetry=b2 + MO Center= -5.5D-15, -2.2D-15, 5.5D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.845729 1 Cr px 45 -1.167683 1 Cr d 1 - 74 -1.055221 2 Cr px 21 -0.924076 1 Cr px - 77 -0.790440 2 Cr px 98 -0.393149 2 Cr d 1 - 18 0.324660 1 Cr px 71 0.279303 2 Cr px + 78 -3.899362 2 Cr py 25 3.511675 1 Cr py + 96 2.136299 2 Cr d -1 43 1.942627 1 Cr d -1 + 75 0.417095 2 Cr py 22 0.248785 1 Cr py + 72 -0.211817 2 Cr py 38 -0.178464 1 Cr d -1 + + Vector 47 Occ=0.000000D+00 E= 3.040212D-01 Symmetry=b1 + MO Center= -4.6D-16, 1.3D-15, -5.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.845729 1 Cr px 45 1.167683 1 Cr d 1 + 74 1.055221 2 Cr px 21 0.924076 1 Cr px + 77 0.790439 2 Cr px 98 0.393149 2 Cr d 1 + 18 -0.324660 1 Cr px 71 -0.279303 2 Cr px Vector 48 Occ=0.000000D+00 E= 3.040212D-01 Symmetry=b2 - MO Center= -9.2D-16, -3.7D-16, -5.7D-01, r^2= 5.6D+00 + MO Center= -1.9D-15, 2.5D-15, -5.7D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 -1.845729 1 Cr py 43 -1.167683 1 Cr d -1 75 1.055221 2 Cr py 22 0.924076 1 Cr py - 78 0.790440 2 Cr py 96 -0.393149 2 Cr d -1 + 78 0.790439 2 Cr py 96 -0.393149 2 Cr d -1 19 -0.324660 1 Cr py 72 -0.279303 2 Cr py Vector 49 Occ=0.000000D+00 E= 3.051420D-01 Symmetry=a1 - MO Center= 8.7D-19, 8.7D-19, 6.4D-01, r^2= 9.4D+00 + MO Center= 2.2D-16, 1.1D-16, 6.4D-01, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 5.878298 1 Cr s 79 5.749173 2 Cr pz - 61 -5.206470 2 Cr s 8 2.521152 1 Cr s - 97 -2.496300 2 Cr d 0 44 -1.553636 1 Cr d 0 - 23 1.078403 1 Cr pz 26 -0.678849 1 Cr pz - 60 -0.445163 2 Cr s 59 0.306126 2 Cr s + 7 -5.878296 1 Cr s 79 -5.749171 2 Cr pz + 61 5.206468 2 Cr s 8 -2.521150 1 Cr s + 97 2.496300 2 Cr d 0 44 1.553636 1 Cr d 0 + 23 -1.078403 1 Cr pz 26 0.678851 1 Cr pz + 60 0.445161 2 Cr s 59 -0.306125 2 Cr s Vector 50 Occ=0.000000D+00 E= 3.223007D-01 Symmetry=a1 - MO Center= 4.4D-30, 7.0D-30, -7.1D-01, r^2= 1.2D+01 + MO Center= 3.5D-15, 3.3D-15, -7.1D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 11.250420 1 Cr s 60 -10.455562 2 Cr s - 61 -10.388099 2 Cr s 7 8.691181 1 Cr s - 26 8.323737 1 Cr pz 79 6.138977 2 Cr pz + 8 11.250421 1 Cr s 60 -10.455561 2 Cr s + 61 -10.388100 2 Cr s 7 8.691182 1 Cr s + 26 8.323737 1 Cr pz 79 6.138978 2 Cr pz 44 2.208535 1 Cr d 0 76 1.662452 2 Cr pz 23 1.193725 1 Cr pz 97 -0.833415 2 Cr d 0 Vector 51 Occ=0.000000D+00 E= 3.737455D-01 Symmetry=a1 - MO Center= -4.1D-16, -4.1D-16, -4.6D-02, r^2= 5.6D+00 + MO Center= -6.3D-16, -3.4D-16, -4.6D-02, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.736834 1 Cr s 60 1.602450 2 Cr s - 44 -1.375210 1 Cr d 0 97 -1.353137 2 Cr d 0 - 26 -1.048390 1 Cr pz 79 1.039499 2 Cr pz - 8 -1.008393 1 Cr s 61 -0.938211 2 Cr s - 76 0.800242 2 Cr pz 23 -0.719040 1 Cr pz + 7 -1.736834 1 Cr s 60 -1.602450 2 Cr s + 44 1.375210 1 Cr d 0 97 1.353137 2 Cr d 0 + 26 1.048391 1 Cr pz 79 -1.039499 2 Cr pz + 8 1.008393 1 Cr s 61 0.938211 2 Cr s + 76 -0.800242 2 Cr pz 23 0.719040 1 Cr pz - Vector 52 Occ=0.000000D+00 E= 5.114352D-01 Symmetry=b2 - MO Center= 1.0D-16, 2.3D-16, -6.5D-02, r^2= 5.3D+00 + Vector 52 Occ=0.000000D+00 E= 5.114352D-01 Symmetry=b1 + MO Center= -3.7D-15, -1.5D-16, -6.5D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 -1.964320 2 Cr py 25 1.905407 1 Cr py - 96 1.873598 2 Cr d -1 43 1.869207 1 Cr d -1 - 22 1.828252 1 Cr py 75 -1.708829 2 Cr py - 19 -0.385287 1 Cr py 72 0.336452 2 Cr py + 77 -1.964320 2 Cr px 24 1.905407 1 Cr px + 98 -1.873598 2 Cr d 1 45 -1.869207 1 Cr d 1 + 21 1.828252 1 Cr px 74 -1.708829 2 Cr px + 18 -0.385287 1 Cr px 71 0.336452 2 Cr px alpha - beta orbital overlaps @@ -2852,57 +2856,57 @@ File balance: exchanges= 1 moved= 1 time= 0.0 alpha 1 2 3 4 5 6 7 8 9 10 - beta 2 1 4 3 10 9 8 7 6 5 + beta 2 1 4 3 9 10 8 7 5 6 overlap 0.967 0.967 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 13 16 17 14 15 18 20 19 + beta 12 11 13 16 17 14 15 18 19 20 overlap 0.784 0.784 0.957 0.938 0.938 0.938 0.938 0.957 0.964 0.964 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 26 27 25 23 24 31 30 28 + beta 21 22 26 27 25 23 24 30 31 28 overlap 0.960 0.969 0.744 0.744 0.968 0.744 0.744 0.927 0.927 0.927 alpha 31 32 33 34 35 36 37 38 39 40 - beta 29 32 33 34 36 35 37 38 39 40 + beta 29 32 33 34 35 36 37 38 39 40 overlap 0.927 0.952 0.989 0.877 0.992 0.992 0.876 0.967 0.967 0.993 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 44 45 46 47 48 49 50 + beta 41 42 43 44 45 46 48 47 49 50 overlap 0.993 0.991 0.972 0.972 0.798 0.798 0.795 0.795 0.780 0.783 alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 52 53 54 55 56 57 58 59 60 + beta 51 53 52 54 55 56 57 58 59 60 overlap 0.998 0.993 0.993 0.998 0.942 0.942 0.989 0.989 0.942 0.942 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 63 62 64 65 66 67 68 69 71 + beta 61 62 63 64 65 66 67 68 69 70 overlap 0.820 0.989 0.989 0.820 0.996 0.996 0.999 0.999 0.999 0.903 alpha 71 72 73 74 75 76 77 78 79 80 - beta 70 72 73 74 75 76 77 78 79 80 + beta 71 72 73 74 75 76 77 78 79 80 overlap 0.903 0.903 0.903 0.994 0.997 0.997 0.993 0.999 0.999 0.999 alpha 81 82 83 84 85 86 87 88 89 90 - beta 82 81 83 84 85 90 91 89 88 86 + beta 82 81 83 84 85 90 91 88 89 86 overlap 0.849 0.849 0.990 0.844 0.844 0.797 0.797 0.886 0.886 0.797 alpha 91 92 93 94 95 96 97 98 99 100 - beta 87 92 93 94 95 96 97 98 99 100 + beta 87 93 92 94 95 96 97 98 99 100 overlap 0.797 0.890 0.890 0.990 0.979 0.979 0.996 0.996 0.997 0.997 alpha 101 102 103 104 105 106 - beta 101 102 103 104 105 106 + beta 102 101 103 104 105 106 overlap 0.997 0.997 1.000 1.000 1.000 1.000 -------------------------- @@ -2943,7 +2947,7 @@ File balance: exchanges= 1 moved= 1 time= 0.0 Parallel integral file used 70 records with 0 large values - Task times cpu: 20.9s wall: 21.4s + Task times cpu: 10.1s wall: 10.3s NWChem Input Module @@ -3035,6 +3039,7 @@ File balance: exchanges= 1 moved= 1 time= 0.0 1 2 + NWChem DFT Module ----------------- @@ -3045,7 +3050,7 @@ File balance: exchanges= 1 moved= 1 time= 0.0 The DFT is already converged - Total DFT energy = -2088.388211851684 + Total DFT energy = -2088.388211851250 @@ -3073,14 +3078,14 @@ File balance: exchanges= 1 moved= 1 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.03 | 19.87 | + | CPU | 0.01 | 7.27 | ---------------------------------------- - | WALL | 0.03 | 19.91 | + | WALL | 0.01 | 7.28 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -2088.38821185 0.0D+00 0.00299 0.00299 0.00000 0.00000 52.6 +@ 0 -2088.38821185 0.0D+00 0.00299 0.00299 0.00000 0.00000 23.0 ok ok @@ -3094,6 +3099,1128 @@ File balance: exchanges= 1 moved= 1 time= 0.0 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.70000 0.00299 + + NWChem DFT Module + ----------------- + + + Cr2 dimer - Antiferromagnetic solution + + + Caching 1-el integrals + itol2e modified to match energy + convergence criterion. + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 2 + No. of electrons : 48 + Alpha electrons : 24 + Beta electrons : 24 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 106 + number of shells: 38 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + PBEOP Method XC Functional + PerdewBurkeErnzerhof Exchange Functional 1.000 + OP_PBE96 Correlation Potential 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + cr 1.40 112 11.0 590 + Grid pruning is: on + Number of quadrature shells: 224 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + Smearing applied: 0.10D-02 (hartree) + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + Loading old vectors from job with title : + +Cr2 dimer - Antiferromagnetic solution + + + Symmetry analysis of molecular orbitals - initial alpha + ------------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b1 + 6 b2 7 a1 8 a1 9 b2 10 b1 + 11 a1 12 a1 13 a1 14 b2 15 b1 + 16 b2 17 b1 18 a1 19 b1 20 b2 + 21 a1 22 a1 23 a1 24 a2 25 a1 + 26 a1 27 a2 28 b2 29 b1 30 b1 + 31 b2 32 a1 33 a1 34 a1 + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 b1 7 a1 8 a1 9 b1 10 b2 + 11 a1 12 a1 13 a1 14 b2 15 b1 + 16 b2 17 b1 18 a1 19 b1 20 b2 + 21 a1 22 a1 23 a1 24 a2 25 a1 + 26 a1 27 a2 28 b1 29 b2 30 b2 + 31 b1 32 a1 33 a1 34 a1 + + Time after variat. SCF: 22.1 + sigma= .10D-02 eFermi= 0.00000 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + Time prior to 1st pass: 22.1 + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 42 Max. records in file = 20851 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.389D+05 #integrals = 3.020D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 2 moved= 1 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 13 Max. recs in file = 111204 + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09136 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.47 13467009 + Stack Space remaining (MW): 16.38 16382801 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2088.3882169397 -2.27D+03 1.21D-05 1.30D-06 25.0 + 1.22D-05 1.31D-06 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09116 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 2 -2088.3882176863 -7.47D-07 7.32D-06 7.01D-07 25.6 + 6.51D-06 6.65D-07 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09125 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 3 -2088.3882176902 -3.86D-09 5.46D-06 1.21D-06 26.1 + 8.21D-06 1.11D-06 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09126 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 4 -2088.3882159000 1.79D-06 5.95D-06 9.60D-06 26.6 + 5.20D-06 9.13D-06 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09126 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 5 -2088.3882180167 -2.12D-06 1.99D-06 2.75D-08 27.2 + 2.61D-06 6.62D-08 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09125 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 6 -2088.3882180580 -4.13D-08 3.23D-06 9.39D-09 27.7 + 3.20D-06 9.14D-09 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09125 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 7 -2088.3882180830 -2.50D-08 1.68D-06 6.39D-10 28.3 + 1.72D-06 7.94D-10 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09125 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 8 -2088.3882180867 -3.66D-09 3.25D-07 1.05D-10 28.8 + 2.83D-07 7.94D-11 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09125 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 9 -2088.3882180868 -1.03D-10 6.98D-08 1.03D-11 29.4 + 1.33D-07 1.16D-11 + + + Total DFT energy = -2088.388218086759 + One electron energy = -3232.915686595818 + Coulomb energy = 1061.967639035833 + Exchange-Corr. energy = -96.861477609944 + Nuclear repulsion energy = 179.421307083170 + + Numeric. integr. density = 48.000000180363 + + Total iterative time = 7.3s + + + + DFT Final Alpha Molecular Orbital Analysis + ------------------------------------------ + + Vector 14 Occ=1.000000D+00 E=-1.699812D+00 Symmetry=b1 + MO Center= -2.8D-18, -2.3D-33, -7.9D-01, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.774675 1 Cr px 12 -0.356574 1 Cr px + 15 0.320144 1 Cr px + + Vector 15 Occ=1.000000D+00 E=-1.699812D+00 Symmetry=b2 + MO Center= 8.9D-34, -2.8D-18, -7.9D-01, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.774675 1 Cr py 13 0.356574 1 Cr py + 16 -0.320144 1 Cr py + + Vector 16 Occ=1.000000D+00 E=-1.612251D+00 Symmetry=b1 + MO Center= -7.5D-19, 6.9D-33, 7.9D-01, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.775981 2 Cr px 65 -0.355640 2 Cr px + 68 0.319336 2 Cr px + + Vector 17 Occ=1.000000D+00 E=-1.612251D+00 Symmetry=b2 + MO Center= 4.9D-33, -7.3D-19, 7.9D-01, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 -0.775981 2 Cr py 66 0.355640 2 Cr py + 69 -0.319336 2 Cr py + + Vector 18 Occ=1.000000D+00 E=-1.585004D+00 Symmetry=a1 + MO Center= -2.9D-16, -2.6D-16, 2.4D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 -0.650392 2 Cr pz 20 -0.498255 1 Cr pz + 67 0.297581 2 Cr pz 70 -0.268912 2 Cr pz + 14 0.227983 1 Cr pz 17 -0.207789 1 Cr pz + + Vector 19 Occ=1.000000D+00 E=-2.102906D-01 Symmetry=b1 + MO Center= 2.3D-16, -2.8D-32, -2.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.319572 1 Cr d 1 30 0.308240 1 Cr d 1 + 40 0.286811 1 Cr d 1 88 -0.231959 2 Cr d 1 + 83 -0.221391 2 Cr d 1 93 -0.209084 2 Cr d 1 + + Vector 20 Occ=1.000000D+00 E=-2.102906D-01 Symmetry=b2 + MO Center= -2.7D-32, 2.3D-16, -2.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.319572 1 Cr d -1 28 -0.308240 1 Cr d -1 + 38 -0.286811 1 Cr d -1 86 0.231959 2 Cr d -1 + 81 0.221391 2 Cr d -1 91 0.209084 2 Cr d -1 + + Vector 21 Occ=1.000000D+00 E=-2.031768D-01 Symmetry=a1 + MO Center= -4.2D-16, -3.2D-16, -2.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -0.322632 1 Cr d 0 29 -0.306153 1 Cr d 0 + 39 -0.264099 1 Cr d 0 87 -0.235760 2 Cr d 0 + 82 -0.219668 2 Cr d 0 7 0.191659 1 Cr s + 92 -0.185204 2 Cr d 0 + + Vector 22 Occ=1.000000D+00 E=-1.568174D-01 Symmetry=a1 + MO Center= 9.1D-17, 7.3D-17, -3.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.439986 1 Cr s 8 0.387379 1 Cr s + 6 -0.281155 1 Cr s 59 -0.236762 2 Cr s + 5 -0.213252 1 Cr s 60 0.197183 2 Cr s + 58 -0.176506 2 Cr s 61 0.172355 2 Cr s + + Vector 23 Occ=1.000000D+00 E=-1.537520D-01 Symmetry=a1 + MO Center= -6.2D-16, 1.5D-16, -6.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.380361 1 Cr d 2 31 -0.373734 1 Cr d 2 + 41 -0.346152 1 Cr d 2 46 -0.161442 1 Cr d 2 + + Vector 24 Occ=1.000000D+00 E=-1.537520D-01 Symmetry=a2 + MO Center= -2.5D-16, -3.6D-16, -6.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.380361 1 Cr d -2 27 0.373734 1 Cr d -2 + 37 0.346152 1 Cr d -2 42 0.161442 1 Cr d -2 + + Vector 25 Occ=0.000000D+00 E=-8.019053D-02 Symmetry=a1 + MO Center= 7.1D-18, 7.0D-18, 2.7D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 1.419205 2 Cr s 8 -1.287521 1 Cr s + 7 -0.584524 1 Cr s 60 0.571644 2 Cr s + 59 -0.210272 2 Cr s 79 -0.164129 2 Cr pz + + Vector 26 Occ=0.000000D+00 E=-5.543835D-02 Symmetry=a1 + MO Center= 2.2D-15, -1.2D-14, 6.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.377556 2 Cr d 2 84 0.371088 2 Cr d 2 + 94 0.351322 2 Cr d 2 99 0.249555 2 Cr d 2 + 36 -0.177033 1 Cr d 2 31 -0.174332 1 Cr d 2 + + Vector 27 Occ=0.000000D+00 E=-5.543827D-02 Symmetry=a2 + MO Center= -1.0D-14, -1.1D-14, 6.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 -0.377556 2 Cr d -2 80 -0.371088 2 Cr d -2 + 90 -0.351323 2 Cr d -2 95 -0.249555 2 Cr d -2 + 32 0.177033 1 Cr d -2 27 0.174332 1 Cr d -2 + + Vector 28 Occ=0.000000D+00 E=-4.930235D-02 Symmetry=b1 + MO Center= -7.6D-15, 3.3D-15, -7.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.601938 1 Cr px 18 -0.182470 1 Cr px + 21 0.174245 1 Cr px 77 0.168573 2 Cr px + 35 0.156736 1 Cr d 1 30 0.155195 1 Cr d 1 + + Vector 29 Occ=0.000000D+00 E=-4.930235D-02 Symmetry=b2 + MO Center= 6.0D-16, 1.5D-14, -7.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.601938 1 Cr py 19 -0.182470 1 Cr py + 22 0.174245 1 Cr py 78 0.168573 2 Cr py + 33 -0.156736 1 Cr d -1 28 -0.155195 1 Cr d -1 + + Vector 30 Occ=0.000000D+00 E=-3.273164D-02 Symmetry=b1 + MO Center= 6.1D-15, 7.6D-15, 9.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.550233 2 Cr px 88 -0.258682 2 Cr d 1 + 83 -0.256130 2 Cr d 1 93 -0.249069 2 Cr d 1 + 30 -0.168964 1 Cr d 1 35 -0.166525 1 Cr d 1 + 98 -0.163829 2 Cr d 1 40 -0.163010 1 Cr d 1 + + Vector 31 Occ=0.000000D+00 E=-3.273164D-02 Symmetry=b2 + MO Center= 8.7D-15, -2.8D-15, 9.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.550233 2 Cr py 86 0.258682 2 Cr d -1 + 81 0.256130 2 Cr d -1 91 0.249069 2 Cr d -1 + 28 0.168964 1 Cr d -1 33 0.166525 1 Cr d -1 + 96 0.163829 2 Cr d -1 38 0.163010 1 Cr d -1 + + Vector 32 Occ=0.000000D+00 E=-9.729292D-03 Symmetry=a1 + MO Center= -6.0D-16, -7.1D-16, 3.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.745755 1 Cr s 61 -0.686351 2 Cr s + 60 -0.348611 2 Cr s 26 0.327940 1 Cr pz + 92 -0.310004 2 Cr d 0 87 -0.308571 2 Cr d 0 + 82 -0.306947 2 Cr d 0 97 -0.305409 2 Cr d 0 + 44 0.286414 1 Cr d 0 39 0.248035 1 Cr d 0 + + Vector 33 Occ=0.000000D+00 E= 3.125876D-02 Symmetry=a1 + MO Center= -1.5D-15, -1.5D-15, -1.5D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 -1.007115 2 Cr pz 26 0.841352 1 Cr pz + 8 -0.529330 1 Cr s 6 -0.169900 1 Cr s + + Vector 34 Occ=0.000000D+00 E= 6.658735D-02 Symmetry=a1 + MO Center= -3.0D-30, -1.3D-30, -4.8D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -9.323941 1 Cr s 61 8.637916 2 Cr s + 26 -4.223332 1 Cr pz 79 -3.619589 2 Cr pz + 60 2.773907 2 Cr s 7 -1.763247 1 Cr s + 23 -0.598427 1 Cr pz 76 -0.566941 2 Cr pz + 44 -0.548539 1 Cr d 0 97 0.328749 2 Cr d 0 + + Vector 35 Occ=0.000000D+00 E= 7.541935D-02 Symmetry=b1 + MO Center= -5.6D-16, 1.7D-16, -3.8D-03, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 -2.138660 2 Cr px 24 2.125566 1 Cr px + 98 -0.538745 2 Cr d 1 45 -0.475937 1 Cr d 1 + 88 -0.193589 2 Cr d 1 83 -0.187305 2 Cr d 1 + 35 -0.180648 1 Cr d 1 30 -0.175445 1 Cr d 1 + + Vector 36 Occ=0.000000D+00 E= 7.541935D-02 Symmetry=b2 + MO Center= 1.2D-15, -1.1D-15, -3.8D-03, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 2.138660 2 Cr py 25 -2.125566 1 Cr py + 96 -0.538745 2 Cr d -1 43 -0.475937 1 Cr d -1 + 86 -0.193589 2 Cr d -1 81 -0.187305 2 Cr d -1 + 33 -0.180648 1 Cr d -1 28 -0.175445 1 Cr d -1 + + Vector 37 Occ=0.000000D+00 E= 8.299030D-02 Symmetry=a1 + MO Center= 4.6D-18, 4.0D-18, 5.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 3.879162 2 Cr s 7 -2.852372 1 Cr s + 79 -2.317738 2 Cr pz 60 -1.416622 2 Cr s + 8 -1.036733 1 Cr s 97 0.635485 2 Cr d 0 + 44 0.335411 1 Cr d 0 59 0.273314 2 Cr s + 6 0.246604 1 Cr s 76 -0.159011 2 Cr pz + + Vector 38 Occ=0.000000D+00 E= 1.683663D-01 Symmetry=a1 + MO Center= -6.2D-16, 4.2D-17, -2.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.711792 1 Cr d 2 99 -0.426302 2 Cr d 2 + 94 0.180951 2 Cr d 2 41 0.167994 1 Cr d 2 + 84 0.152960 2 Cr d 2 + + Vector 39 Occ=0.000000D+00 E= 1.683663D-01 Symmetry=a2 + MO Center= -2.2D-15, -2.8D-17, -2.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.711792 1 Cr d -2 95 -0.426302 2 Cr d -2 + 90 0.180951 2 Cr d -2 37 0.167994 1 Cr d -2 + 80 0.152960 2 Cr d -2 + + Vector 40 Occ=0.000000D+00 E= 2.195812D-01 Symmetry=b1 + MO Center= 1.6D-15, -6.6D-17, -2.2D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.930616 1 Cr d 1 98 -0.651249 2 Cr d 1 + 77 0.536815 2 Cr px 21 -0.176073 1 Cr px + 93 0.165627 2 Cr d 1 + + Vector 41 Occ=0.000000D+00 E= 2.195812D-01 Symmetry=b2 + MO Center= -8.9D-17, 1.5D-15, -2.2D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.930616 1 Cr d -1 96 0.651249 2 Cr d -1 + 78 0.536815 2 Cr py 22 -0.176073 1 Cr py + 91 -0.165627 2 Cr d -1 + + Vector 42 Occ=0.000000D+00 E= 2.322614D-01 Symmetry=a1 + MO Center= 1.9D-15, 1.5D-15, -2.1D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 1.232937 2 Cr s 60 -1.082931 2 Cr s + 8 -1.067612 1 Cr s 44 1.040654 1 Cr d 0 + 97 -0.780580 2 Cr d 0 7 0.759259 1 Cr s + 79 -0.690893 2 Cr pz 76 0.559391 2 Cr pz + 23 0.537098 1 Cr pz 26 -0.286260 1 Cr pz + + Vector 43 Occ=0.000000D+00 E= 2.483471D-01 Symmetry=a1 + MO Center= 4.3D-15, -1.2D-15, 2.4D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 -1.250083 2 Cr d 2 46 1.117659 1 Cr d 2 + 94 0.181797 2 Cr d 2 + + Vector 44 Occ=0.000000D+00 E= 2.483471D-01 Symmetry=a2 + MO Center= 4.3D-15, -1.6D-15, 2.4D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 1.250083 2 Cr d -2 42 -1.117659 1 Cr d -2 + 90 -0.181797 2 Cr d -2 + + Vector 45 Occ=0.000000D+00 E= 2.788238D-01 Symmetry=b1 + MO Center= -4.4D-15, 2.7D-15, -5.5D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -3.902885 1 Cr px 77 3.516605 2 Cr px + 45 2.137200 1 Cr d 1 98 1.943890 2 Cr d 1 + 21 0.414899 1 Cr px 74 0.248597 2 Cr px + 18 -0.211339 1 Cr px 93 -0.178591 2 Cr d 1 + + Vector 46 Occ=0.000000D+00 E= 2.788238D-01 Symmetry=b2 + MO Center= -3.3D-15, 6.1D-17, -5.5D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 3.902885 1 Cr py 78 -3.516605 2 Cr py + 43 2.137200 1 Cr d -1 96 1.943890 2 Cr d -1 + 22 -0.414899 1 Cr py 75 -0.248597 2 Cr py + 19 0.211339 1 Cr py 91 -0.178591 2 Cr d -1 + + Vector 47 Occ=0.000000D+00 E= 3.039868D-01 Symmetry=b1 + MO Center= -9.9D-16, -9.1D-16, 5.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 -1.842297 2 Cr px 98 -1.165460 2 Cr d 1 + 21 1.055655 1 Cr px 74 0.924344 2 Cr px + 24 0.786657 1 Cr px 45 -0.389945 1 Cr d 1 + 71 -0.324687 2 Cr px 18 -0.279543 1 Cr px + + Vector 48 Occ=0.000000D+00 E= 3.039868D-01 Symmetry=b2 + MO Center= 1.4D-15, -9.3D-16, 5.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 1.842297 2 Cr py 96 -1.165460 2 Cr d -1 + 22 -1.055655 1 Cr py 75 -0.924344 2 Cr py + 25 -0.786657 1 Cr py 43 -0.389945 1 Cr d -1 + 72 0.324687 2 Cr py 19 0.279543 1 Cr py + + Vector 49 Occ=0.000000D+00 E= 3.050260D-01 Symmetry=a1 + MO Center= 1.6D-16, 2.4D-17, -6.4D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 -5.878067 2 Cr s 26 5.747250 1 Cr pz + 8 5.199222 1 Cr s 61 -2.511279 2 Cr s + 44 2.496581 1 Cr d 0 97 1.557239 2 Cr d 0 + 76 1.077962 2 Cr pz 79 -0.690446 2 Cr pz + 7 0.439585 1 Cr s 6 -0.305600 1 Cr s + + Vector 50 Occ=0.000000D+00 E= 3.221537D-01 Symmetry=a1 + MO Center= -2.4D-29, -6.0D-29, 7.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 11.265534 2 Cr s 7 -10.481078 1 Cr s + 8 -10.405350 1 Cr s 60 8.721113 2 Cr s + 79 -8.329301 2 Cr pz 26 -6.149073 1 Cr pz + 97 2.207791 2 Cr d 0 23 -1.668410 1 Cr pz + 76 -1.202263 2 Cr pz 44 -0.836216 1 Cr d 0 + + Vector 51 Occ=0.000000D+00 E= 3.740378D-01 Symmetry=a1 + MO Center= -2.3D-16, -4.5D-16, 4.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.737797 2 Cr s 7 1.603252 1 Cr s + 97 -1.375643 2 Cr d 0 44 -1.353899 1 Cr d 0 + 79 1.050341 2 Cr pz 26 -1.041975 1 Cr pz + 61 -1.008378 2 Cr s 8 -0.939223 1 Cr s + 23 -0.801304 1 Cr pz 76 0.720356 2 Cr pz + + Vector 52 Occ=0.000000D+00 E= 5.117282D-01 Symmetry=b1 + MO Center= -2.8D-16, -1.5D-16, 6.5D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.968712 1 Cr px 77 1.910077 2 Cr px + 45 1.875217 1 Cr d 1 98 1.870848 2 Cr d 1 + 74 1.830308 2 Cr px 21 -1.711428 1 Cr px + 71 -0.385261 2 Cr px 18 0.336624 1 Cr px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.699812D+00 Symmetry=b1 + MO Center= -2.8D-18, 4.0D-33, 7.9D-01, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 -0.774675 2 Cr px 65 0.356574 2 Cr px + 68 -0.320144 2 Cr px + + Vector 15 Occ=1.000000D+00 E=-1.699812D+00 Symmetry=b2 + MO Center= -4.9D-33, -2.8D-18, 7.9D-01, r^2= 3.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 -0.774675 2 Cr py 66 0.356574 2 Cr py + 69 -0.320144 2 Cr py + + Vector 16 Occ=1.000000D+00 E=-1.612251D+00 Symmetry=b1 + MO Center= -7.5D-19, 3.3D-33, -7.9D-01, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.775981 1 Cr px 12 -0.355640 1 Cr px + 15 0.319336 1 Cr px + + Vector 17 Occ=1.000000D+00 E=-1.612251D+00 Symmetry=b2 + MO Center= 7.3D-36, -7.3D-19, -7.9D-01, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.775981 1 Cr py 13 0.355640 1 Cr py + 16 -0.319336 1 Cr py + + Vector 18 Occ=1.000000D+00 E=-1.585004D+00 Symmetry=a1 + MO Center= -2.6D-16, -2.1D-16, -2.4D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.650392 1 Cr pz 73 0.498255 2 Cr pz + 14 -0.297581 1 Cr pz 17 0.268911 1 Cr pz + 67 -0.227983 2 Cr pz 70 0.207790 2 Cr pz + + Vector 19 Occ=1.000000D+00 E=-2.102906D-01 Symmetry=b1 + MO Center= 2.3D-16, -3.2D-32, 2.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.319572 2 Cr d 1 83 0.308240 2 Cr d 1 + 93 0.286811 2 Cr d 1 35 -0.231959 1 Cr d 1 + 30 -0.221391 1 Cr d 1 40 -0.209085 1 Cr d 1 + + Vector 20 Occ=1.000000D+00 E=-2.102906D-01 Symmetry=b2 + MO Center= -2.8D-32, 2.3D-16, 2.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 -0.319572 2 Cr d -1 81 -0.308240 2 Cr d -1 + 91 -0.286811 2 Cr d -1 33 0.231959 1 Cr d -1 + 28 0.221391 1 Cr d -1 38 0.209085 1 Cr d -1 + + Vector 21 Occ=1.000000D+00 E=-2.031767D-01 Symmetry=a1 + MO Center= -3.2D-16, -4.2D-16, 2.4D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 -0.322632 2 Cr d 0 82 -0.306153 2 Cr d 0 + 92 -0.264099 2 Cr d 0 34 -0.235761 1 Cr d 0 + 29 -0.219669 1 Cr d 0 60 0.191660 2 Cr s + 39 -0.185204 1 Cr d 0 + + Vector 22 Occ=1.000000D+00 E=-1.568173D-01 Symmetry=a1 + MO Center= 7.8D-17, 8.0D-17, 3.6D-01, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.439984 2 Cr s 61 0.387378 2 Cr s + 59 -0.281154 2 Cr s 6 -0.236763 1 Cr s + 58 -0.213252 2 Cr s 7 0.197185 1 Cr s + 5 -0.176506 1 Cr s 8 0.172357 1 Cr s + + Vector 23 Occ=1.000000D+00 E=-1.537519D-01 Symmetry=a1 + MO Center= -1.2D-16, -1.8D-16, 6.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.380361 2 Cr d 2 84 0.373734 2 Cr d 2 + 94 0.346152 2 Cr d 2 99 0.161442 2 Cr d 2 + + Vector 24 Occ=1.000000D+00 E=-1.537519D-01 Symmetry=a2 + MO Center= -7.1D-17, -2.5D-16, 6.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.380361 2 Cr d -2 80 0.373734 2 Cr d -2 + 90 0.346152 2 Cr d -2 95 0.161442 2 Cr d -2 + + Vector 25 Occ=0.000000D+00 E=-8.019057D-02 Symmetry=a1 + MO Center= 7.4D-16, 7.6D-16, -2.7D-01, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.419204 1 Cr s 61 -1.287522 2 Cr s + 60 -0.584525 2 Cr s 7 0.571644 1 Cr s + 6 -0.210271 1 Cr s 26 0.164128 1 Cr pz + + Vector 26 Occ=0.000000D+00 E=-5.543846D-02 Symmetry=a1 + MO Center= -1.0D-14, -2.6D-15, -6.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.377556 1 Cr d 2 31 -0.371088 1 Cr d 2 + 41 -0.351322 1 Cr d 2 46 -0.249555 1 Cr d 2 + 89 0.177033 2 Cr d 2 84 0.174333 2 Cr d 2 + + Vector 27 Occ=0.000000D+00 E=-5.543837D-02 Symmetry=a2 + MO Center= 6.0D-16, 8.6D-15, -6.3D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -0.377556 1 Cr d -2 27 -0.371088 1 Cr d -2 + 37 -0.351322 1 Cr d -2 42 -0.249555 1 Cr d -2 + 85 0.177033 2 Cr d -2 80 0.174333 2 Cr d -2 + + Vector 28 Occ=0.000000D+00 E=-4.930225D-02 Symmetry=b1 + MO Center= 7.1D-15, -8.6D-15, 7.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 -0.601937 2 Cr px 71 0.182470 2 Cr px + 74 -0.174245 2 Cr px 24 -0.168574 1 Cr px + 88 0.156736 2 Cr d 1 83 0.155196 2 Cr d 1 + + Vector 29 Occ=0.000000D+00 E=-4.930225D-02 Symmetry=b2 + MO Center= -6.2D-15, -4.3D-15, 7.7D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.601937 2 Cr py 72 -0.182470 2 Cr py + 75 0.174245 2 Cr py 25 0.168574 1 Cr py + 86 0.156736 2 Cr d -1 81 0.155196 2 Cr d -1 + + Vector 30 Occ=0.000000D+00 E=-3.273177D-02 Symmetry=b1 + MO Center= 3.9D-15, -2.3D-16, -9.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -0.550233 1 Cr px 35 -0.258682 1 Cr d 1 + 30 -0.256130 1 Cr d 1 40 -0.249069 1 Cr d 1 + 83 -0.168964 2 Cr d 1 88 -0.166526 2 Cr d 1 + 45 -0.163829 1 Cr d 1 93 -0.163011 2 Cr d 1 + + Vector 31 Occ=0.000000D+00 E=-3.273177D-02 Symmetry=b2 + MO Center= 5.8D-15, 6.8D-15, -9.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.550233 1 Cr py 33 -0.258682 1 Cr d -1 + 28 -0.256130 1 Cr d -1 38 -0.249069 1 Cr d -1 + 81 -0.168964 2 Cr d -1 86 -0.166526 2 Cr d -1 + 43 -0.163829 1 Cr d -1 91 -0.163011 2 Cr d -1 + + Vector 32 Occ=0.000000D+00 E=-9.729342D-03 Symmetry=a1 + MO Center= -3.6D-16, -3.3D-16, -3.3D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 0.745753 2 Cr s 8 -0.686350 1 Cr s + 7 -0.348611 1 Cr s 79 -0.327940 2 Cr pz + 39 -0.310004 1 Cr d 0 34 -0.308570 1 Cr d 0 + 29 -0.306947 1 Cr d 0 44 -0.305409 1 Cr d 0 + 97 0.286413 2 Cr d 0 92 0.248035 2 Cr d 0 + + Vector 33 Occ=0.000000D+00 E= 3.125877D-02 Symmetry=a1 + MO Center= -1.5D-15, -1.5D-15, 1.5D-01, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 -1.007116 1 Cr pz 79 0.841352 2 Cr pz + 61 0.529332 2 Cr s 59 0.169900 2 Cr s + + Vector 34 Occ=0.000000D+00 E= 6.658739D-02 Symmetry=a1 + MO Center= 3.3D-15, 3.3D-15, 4.8D-01, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 9.323947 2 Cr s 8 -8.637935 1 Cr s + 79 -4.223333 2 Cr pz 26 -3.619599 1 Cr pz + 7 -2.773902 1 Cr s 60 1.763260 2 Cr s + 76 -0.598427 2 Cr pz 23 -0.566942 1 Cr pz + 97 0.548538 2 Cr d 0 44 -0.328751 1 Cr d 0 + + Vector 35 Occ=0.000000D+00 E= 7.541935D-02 Symmetry=b1 + MO Center= -7.3D-15, -8.0D-17, 3.8D-03, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -2.138660 1 Cr px 77 2.125566 2 Cr px + 45 0.538744 1 Cr d 1 98 0.475938 2 Cr d 1 + 35 0.193589 1 Cr d 1 30 0.187305 1 Cr d 1 + 88 0.180648 2 Cr d 1 83 0.175445 2 Cr d 1 + + Vector 36 Occ=0.000000D+00 E= 7.541935D-02 Symmetry=b2 + MO Center= -6.7D-16, -6.6D-15, 3.8D-03, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -2.138660 1 Cr py 78 2.125566 2 Cr py + 43 -0.538744 1 Cr d -1 96 -0.475938 2 Cr d -1 + 33 -0.193589 1 Cr d -1 28 -0.187305 1 Cr d -1 + 86 -0.180648 2 Cr d -1 81 -0.175445 2 Cr d -1 + + Vector 37 Occ=0.000000D+00 E= 8.299026D-02 Symmetry=a1 + MO Center= -1.6D-30, -1.3D-30, -5.0D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 3.879118 1 Cr s 60 -2.852361 2 Cr s + 26 2.317718 1 Cr pz 7 -1.416638 1 Cr s + 61 -1.036686 2 Cr s 44 0.635483 1 Cr d 0 + 97 0.335414 2 Cr d 0 6 0.273314 1 Cr s + 59 0.246605 2 Cr s 23 0.159008 1 Cr pz + + Vector 38 Occ=0.000000D+00 E= 1.683663D-01 Symmetry=a1 + MO Center= -2.0D-15, 7.4D-16, 2.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 -0.711791 2 Cr d 2 46 -0.426303 1 Cr d 2 + 41 0.180951 1 Cr d 2 94 0.167994 2 Cr d 2 + 31 0.152960 1 Cr d 2 + + Vector 39 Occ=0.000000D+00 E= 1.683663D-01 Symmetry=a2 + MO Center= 9.1D-16, -3.2D-17, 2.4D-01, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -0.711791 2 Cr d -2 42 -0.426303 1 Cr d -2 + 37 0.180951 1 Cr d -2 90 0.167994 2 Cr d -2 + 27 0.152960 1 Cr d -2 + + Vector 40 Occ=0.000000D+00 E= 2.195813D-01 Symmetry=b2 + MO Center= -7.3D-18, 1.2D-15, 2.2D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 -0.930613 2 Cr d -1 43 0.651252 1 Cr d -1 + 25 -0.536809 1 Cr py 75 0.176073 2 Cr py + 38 -0.165627 1 Cr d -1 + + Vector 41 Occ=0.000000D+00 E= 2.195813D-01 Symmetry=b1 + MO Center= 1.4D-15, 3.2D-16, 2.2D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.930613 2 Cr d 1 45 -0.651252 1 Cr d 1 + 24 -0.536809 1 Cr px 74 0.176073 2 Cr px + 40 0.165627 1 Cr d 1 + + Vector 42 Occ=0.000000D+00 E= 2.322614D-01 Symmetry=a1 + MO Center= 1.6D-15, 2.3D-15, 2.1D-02, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.232937 1 Cr s 7 -1.082926 1 Cr s + 61 -1.067615 2 Cr s 97 1.040651 2 Cr d 0 + 44 -0.780582 1 Cr d 0 60 0.759261 2 Cr s + 26 0.690890 1 Cr pz 23 -0.559391 1 Cr pz + 76 -0.537098 2 Cr pz 79 0.286266 2 Cr pz + + Vector 43 Occ=0.000000D+00 E= 2.483471D-01 Symmetry=a1 + MO Center= 1.5D-15, 4.6D-15, -2.4D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 1.250083 1 Cr d 2 99 -1.117660 2 Cr d 2 + 41 -0.181797 1 Cr d 2 + + Vector 44 Occ=0.000000D+00 E= 2.483471D-01 Symmetry=a2 + MO Center= -3.2D-15, 2.0D-15, -2.4D-01, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -1.250082 1 Cr d -2 95 1.117660 2 Cr d -2 + 37 0.181797 1 Cr d -2 + + Vector 45 Occ=0.000000D+00 E= 2.788239D-01 Symmetry=b1 + MO Center= -1.5D-15, -1.4D-15, 5.5D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 -3.902889 2 Cr px 24 3.516613 1 Cr px + 98 -2.137203 2 Cr d 1 45 -1.943894 1 Cr d 1 + 74 0.414894 2 Cr px 21 0.248594 1 Cr px + 71 -0.211337 2 Cr px 40 0.178591 1 Cr d 1 + + Vector 46 Occ=0.000000D+00 E= 2.788239D-01 Symmetry=b2 + MO Center= 3.0D-15, -4.0D-15, 5.5D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -3.902889 2 Cr py 25 3.516613 1 Cr py + 96 2.137203 2 Cr d -1 43 1.943894 1 Cr d -1 + 75 0.414894 2 Cr py 22 0.248594 1 Cr py + 72 -0.211337 2 Cr py 38 -0.178591 1 Cr d -1 + + Vector 47 Occ=0.000000D+00 E= 3.039867D-01 Symmetry=b1 + MO Center= 2.5D-15, -9.4D-16, -5.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -1.842282 1 Cr px 45 1.165451 1 Cr d 1 + 74 1.055657 2 Cr px 21 0.924346 1 Cr px + 77 0.786640 2 Cr px 98 0.389935 2 Cr d 1 + 18 -0.324688 1 Cr px 71 -0.279544 2 Cr px + + Vector 48 Occ=0.000000D+00 E= 3.039867D-01 Symmetry=b2 + MO Center= -8.5D-16, -4.8D-16, -5.7D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.842282 1 Cr py 43 1.165451 1 Cr d -1 + 75 -1.055657 2 Cr py 22 -0.924346 1 Cr py + 78 -0.786640 2 Cr py 96 0.389935 2 Cr d -1 + 19 0.324688 1 Cr py 72 0.279544 2 Cr py + + Vector 49 Occ=0.000000D+00 E= 3.050261D-01 Symmetry=a1 + MO Center= -1.1D-16, 1.6D-16, 6.4D-01, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 5.878005 1 Cr s 79 5.747204 2 Cr pz + 61 -5.199143 2 Cr s 8 2.511193 1 Cr s + 97 -2.496576 2 Cr d 0 44 -1.557255 1 Cr d 0 + 23 1.077954 1 Cr pz 26 -0.690508 1 Cr pz + 60 -0.439510 2 Cr s 59 0.305597 2 Cr s + + Vector 50 Occ=0.000000D+00 E= 3.221536D-01 Symmetry=a1 + MO Center= 2.7D-15, 2.9D-15, -7.1D-01, r^2= 1.2D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -11.265554 1 Cr s 60 10.481080 2 Cr s + 61 10.405389 2 Cr s 7 -8.721156 1 Cr s + 26 -8.329296 1 Cr pz 79 -6.149116 2 Cr pz + 44 -2.207779 1 Cr d 0 76 -1.668409 2 Cr pz + 23 -1.202270 1 Cr pz 97 0.836235 2 Cr d 0 + + Vector 51 Occ=0.000000D+00 E= 3.740378D-01 Symmetry=a1 + MO Center= -5.7D-17, 1.0D-16, -4.5D-02, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.737787 1 Cr s 60 1.603262 2 Cr s + 44 -1.375644 1 Cr d 0 97 -1.353899 2 Cr d 0 + 26 -1.050348 1 Cr pz 79 1.041968 2 Cr pz + 8 -1.008388 1 Cr s 61 -0.939214 2 Cr s + 76 0.801302 2 Cr pz 23 -0.720358 1 Cr pz + + Vector 52 Occ=0.000000D+00 E= 5.117282D-01 Symmetry=b1 + MO Center= -3.1D-15, 1.8D-17, -6.5D-02, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 -1.968712 2 Cr px 24 1.910077 1 Cr px + 98 -1.875217 2 Cr d 1 45 -1.870848 1 Cr d 1 + 21 1.830307 1 Cr px 74 -1.711428 2 Cr px + 18 -0.385261 1 Cr px 71 0.336624 2 Cr px + + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 2 1 4 3 10 9 8 7 5 6 + overlap 0.966 0.966 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 12 11 13 16 17 14 15 18 19 20 + overlap 0.782 0.782 0.957 0.937 0.937 0.937 0.937 0.957 0.964 0.964 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 21 22 26 27 25 23 24 30 31 28 + overlap 0.960 0.969 0.742 0.742 0.968 0.742 0.742 0.926 0.926 0.926 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 29 32 33 34 35 36 37 38 39 41 + overlap 0.926 0.952 0.989 0.878 0.992 0.992 0.876 0.967 0.967 0.993 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 40 42 43 44 45 46 47 48 49 50 + overlap 0.993 0.991 0.973 0.973 0.799 0.799 0.797 0.797 0.781 0.785 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 51 52 53 54 55 56 57 58 59 60 + overlap 0.998 0.993 0.993 0.998 0.942 0.942 0.989 0.989 0.942 0.942 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 70 + overlap 0.827 0.989 0.989 0.827 0.997 0.997 0.999 0.999 0.999 0.904 + + + alpha 71 72 73 74 75 76 77 78 79 80 + beta 71 73 72 74 75 76 77 78 79 80 + overlap 0.904 0.904 0.904 0.994 0.997 0.997 0.993 0.999 0.999 0.999 + + + alpha 81 82 83 84 85 86 87 88 89 90 + beta 81 82 83 85 84 90 91 89 88 86 + overlap 0.851 0.851 0.990 0.846 0.846 0.796 0.796 0.888 0.888 0.796 + + + alpha 91 92 93 94 95 96 97 98 99 100 + beta 87 93 92 94 95 96 97 98 100 99 + overlap 0.796 0.892 0.892 0.990 0.980 0.981 0.996 0.996 0.997 0.997 + + + alpha 101 102 103 104 105 106 + beta 101 102 103 104 105 106 + overlap 0.997 0.997 1.000 1.000 1.000 1.000 + + -------------------------- + Expectation value of S2: + -------------------------- + = 1.3874 (Exact = 0.0000) + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 267.653585026926 0.000000000000 0.000000000000 + 0.000000000000 267.653585026926 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -24.000000 -24.000000 48.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 0.000000 + 1 0 0 1 0.000026 4.346538 -4.346512 0.000000 + + 2 2 0 0 -25.226636 -12.613317 -12.613319 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -25.226636 -12.613317 -12.613319 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -22.052780 -72.863362 -72.863354 123.673935 + + + Parallel integral file used 72 records with 0 large values + + Line search: + step= 1.00 grad=-6.6D-06 hess= 3.8D-07 energy= -2088.388218 mode=restrict + new step= 4.00 predicted energy= -2088.388232 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "cr2" + ---------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 cr 24.0000 0.00000000 0.00000000 -0.84765773 + 2 cr 24.0000 0.00000000 0.00000000 0.84765773 + + Atomic Mass + ----------- + + cr 51.940500 + + + Effective nuclear repulsion energy (a.u.) 179.7931433980 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.0000000000 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + NWChem DFT Module ----------------- @@ -3164,7 +4291,6 @@ File balance: exchanges= 1 moved= 1 time= 0.0 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-10 - Spatial weight screening/radius(au): 2.29D+01 Loading old vectors from job with title : @@ -3197,1131 +4323,24 @@ Cr2 dimer - Antiferromagnetic solution 1 a1 2 a2 3 b1 4 b2 - Orbital symmetries: - - 1 a1 2 a1 3 a1 4 a1 5 b1 - 6 b2 7 a1 8 a1 9 b1 10 b2 - 11 a1 12 a1 13 a1 14 b1 15 b2 - 16 b1 17 b2 18 a1 19 b2 20 b1 - 21 a1 22 a1 23 a1 24 a2 25 a1 - 26 a1 27 a2 28 b1 29 b2 30 b2 - 31 b1 32 a1 33 a1 34 a1 - - Time after variat. SCF: 50.5 - sigma= .10D-02 eFermi= 0.00000 T*S= -3.91E-46 nel(1)= 24.00 nel(2)= 24.00 - - Time prior to 1st pass: 50.5 - - Integral file = ./dft_cr2.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 83 Max. records in file = 24024 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 2.389D+05 #integrals = 3.020D+06 #direct = 0.0% #cached =100.0% - - -File balance: exchanges= 1 moved= 2 time= 0.0 - - - Grid_pts file = ./dft_cr2.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = 128126 - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09136 T*S= -2.97E-58 nel(1)= 24.00 nel(2)= 24.00 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 7.36 7355765 - Stack Space remaining (MW): 13.11 13106001 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2088.3882169403 -2.27D+03 1.21D-05 1.30D-06 57.7 - 1.22D-05 1.31D-06 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09116 T*S= -1.48E-56 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 2 -2088.3882176869 -7.47D-07 7.32D-06 7.01D-07 58.8 - 6.51D-06 6.65D-07 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09125 T*S= -3.32E-57 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 3 -2088.3882176910 -4.11D-09 5.45D-06 1.21D-06 59.9 - 8.20D-06 1.11D-06 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09126 T*S= -2.57E-57 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 4 -2088.3882159072 1.78D-06 5.94D-06 9.57D-06 61.0 - 5.19D-06 9.10D-06 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09126 T*S= -3.00E-57 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 5 -2088.3882180172 -2.11D-06 1.99D-06 2.76D-08 62.1 - 2.61D-06 6.64D-08 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09125 T*S= -3.79E-57 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 6 -2088.3882180586 -4.14D-08 3.23D-06 9.39D-09 63.2 - 3.20D-06 9.14D-09 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09125 T*S= -3.89E-57 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 7 -2088.3882180836 -2.50D-08 1.68D-06 6.39D-10 64.3 - 1.72D-06 7.94D-10 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09125 T*S= -4.11E-57 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 8 -2088.3882180873 -3.66D-09 3.25D-07 1.05D-10 65.5 - 2.83D-07 7.94D-11 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09125 T*S= -4.11E-57 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 9 -2088.3882180873 -9.46D-11 6.99D-08 1.03D-11 66.6 - 1.33D-07 1.16D-11 - - - Total DFT energy = -2088.388218087347 - One electron energy = -3232.915689120130 - Coulomb energy = 1061.967640256328 - Exchange-Corr. energy = -96.861477609406 - Nuclear repulsion energy = 179.421308385861 - - Numeric. integr. density = 48.000000180365 - - Total iterative time = 16.0s - - - - DFT Final Alpha Molecular Orbital Analysis - ------------------------------------------ - - Vector 15 Occ=1.000000D+00 E=-1.699812D+00 Symmetry=b2 - MO Center= 2.7D-31, -3.3D-16, -7.9D-01, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.774675 1 Cr py 13 -0.356574 1 Cr py - 16 0.320144 1 Cr py - - Vector 16 Occ=1.000000D+00 E=-1.612251D+00 Symmetry=b1 - MO Center= -7.1D-17, -1.3D-32, 7.9D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.775981 2 Cr px 65 -0.355640 2 Cr px - 68 0.319336 2 Cr px - - Vector 17 Occ=1.000000D+00 E=-1.612251D+00 Symmetry=b2 - MO Center= 5.2D-32, -2.7D-17, 7.9D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.775981 2 Cr py 66 -0.355640 2 Cr py - 69 0.319336 2 Cr py - - Vector 18 Occ=1.000000D+00 E=-1.585004D+00 Symmetry=a1 - MO Center= -2.3D-16, -2.4D-16, 2.4D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -0.650392 2 Cr pz 20 -0.498255 1 Cr pz - 67 0.297581 2 Cr pz 70 -0.268912 2 Cr pz - 14 0.227983 1 Cr pz 17 -0.207789 1 Cr pz - - Vector 19 Occ=1.000000D+00 E=-2.102906D-01 Symmetry=b2 - MO Center= -9.6D-32, 3.9D-16, -2.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 -0.319572 1 Cr d -1 28 -0.308240 1 Cr d -1 - 38 -0.286811 1 Cr d -1 86 0.231959 2 Cr d -1 - 81 0.221391 2 Cr d -1 91 0.209084 2 Cr d -1 - - Vector 20 Occ=1.000000D+00 E=-2.102906D-01 Symmetry=b1 - MO Center= 5.9D-16, -1.6D-31, -2.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.319572 1 Cr d 1 30 0.308240 1 Cr d 1 - 40 0.286811 1 Cr d 1 88 -0.231959 2 Cr d 1 - 83 -0.221391 2 Cr d 1 93 -0.209084 2 Cr d 1 - - Vector 21 Occ=1.000000D+00 E=-2.031768D-01 Symmetry=a1 - MO Center= 1.5D-14, 1.1D-14, -2.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.322632 1 Cr d 0 29 0.306153 1 Cr d 0 - 39 0.264099 1 Cr d 0 87 0.235760 2 Cr d 0 - 82 0.219668 2 Cr d 0 7 -0.191659 1 Cr s - 92 0.185204 2 Cr d 0 - - Vector 22 Occ=1.000000D+00 E=-1.568174D-01 Symmetry=a1 - MO Center= 2.5D-14, 1.8D-14, -3.6D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.439986 1 Cr s 8 -0.387379 1 Cr s - 6 0.281155 1 Cr s 59 0.236762 2 Cr s - 5 0.213252 1 Cr s 60 -0.197183 2 Cr s - 58 0.176506 2 Cr s 61 -0.172355 2 Cr s - - Vector 23 Occ=1.000000D+00 E=-1.537520D-01 Symmetry=a1 - MO Center= 1.5D-15, -4.0D-15, -6.3D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -0.380361 1 Cr d 2 31 -0.373734 1 Cr d 2 - 41 -0.346152 1 Cr d 2 46 -0.161442 1 Cr d 2 - - Vector 24 Occ=1.000000D+00 E=-1.537520D-01 Symmetry=a2 - MO Center= 3.7D-15, 7.4D-16, -6.3D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 -0.380361 1 Cr d -2 27 -0.373734 1 Cr d -2 - 37 -0.346152 1 Cr d -2 42 -0.161442 1 Cr d -2 - - Vector 25 Occ=0.000000D+00 E=-8.019053D-02 Symmetry=a1 - MO Center= 7.5D-28, 5.9D-29, 2.7D-01, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 1.419205 2 Cr s 8 -1.287522 1 Cr s - 7 -0.584525 1 Cr s 60 0.571644 2 Cr s - 59 -0.210272 2 Cr s 79 -0.164129 2 Cr pz - - Vector 26 Occ=0.000000D+00 E=-5.543835D-02 Symmetry=a1 - MO Center= -6.5D-15, -1.9D-14, 6.3D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.377556 2 Cr d 2 84 0.371088 2 Cr d 2 - 94 0.351322 2 Cr d 2 99 0.249555 2 Cr d 2 - 36 -0.177033 1 Cr d 2 31 -0.174332 1 Cr d 2 - - Vector 27 Occ=0.000000D+00 E=-5.543827D-02 Symmetry=a2 - MO Center= 1.9D-15, -5.7D-15, 6.3D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 85 0.377556 2 Cr d -2 80 0.371088 2 Cr d -2 - 90 0.351323 2 Cr d -2 95 0.249555 2 Cr d -2 - 32 -0.177033 1 Cr d -2 27 -0.174332 1 Cr d -2 - - Vector 28 Occ=0.000000D+00 E=-4.930235D-02 Symmetry=b2 - MO Center= 2.3D-15, -3.3D-14, -7.7D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 -0.601938 1 Cr py 19 0.182470 1 Cr py - 22 -0.174245 1 Cr py 78 -0.168573 2 Cr py - 33 0.156736 1 Cr d -1 28 0.155195 1 Cr d -1 - - Vector 29 Occ=0.000000D+00 E=-4.930235D-02 Symmetry=b1 - MO Center= -2.1D-14, 6.2D-15, -7.7D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.601938 1 Cr px 18 -0.182470 1 Cr px - 21 0.174245 1 Cr px 77 0.168573 2 Cr px - 35 0.156736 1 Cr d 1 30 0.155195 1 Cr d 1 - - Vector 30 Occ=0.000000D+00 E=-3.273164D-02 Symmetry=b1 - MO Center= -2.0D-14, -6.6D-15, 9.1D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 77 0.550233 2 Cr px 88 -0.258682 2 Cr d 1 - 83 -0.256130 2 Cr d 1 93 -0.249069 2 Cr d 1 - 30 -0.168964 1 Cr d 1 35 -0.166525 1 Cr d 1 - 98 -0.163829 2 Cr d 1 40 -0.163010 1 Cr d 1 - - Vector 31 Occ=0.000000D+00 E=-3.273164D-02 Symmetry=b2 - MO Center= -1.0D-14, 2.7D-14, 9.1D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 78 0.550233 2 Cr py 86 0.258682 2 Cr d -1 - 81 0.256130 2 Cr d -1 91 0.249069 2 Cr d -1 - 28 0.168964 1 Cr d -1 33 0.166525 1 Cr d -1 - 96 0.163829 2 Cr d -1 38 0.163010 1 Cr d -1 - - Vector 32 Occ=0.000000D+00 E=-9.729290D-03 Symmetry=a1 - MO Center= 3.7D-15, 5.2D-16, 3.3D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.745755 1 Cr s 61 0.686351 2 Cr s - 60 0.348611 2 Cr s 26 -0.327940 1 Cr pz - 92 0.310004 2 Cr d 0 87 0.308571 2 Cr d 0 - 82 0.306947 2 Cr d 0 97 0.305409 2 Cr d 0 - 44 -0.286414 1 Cr d 0 39 -0.248035 1 Cr d 0 - - Vector 33 Occ=0.000000D+00 E= 3.125876D-02 Symmetry=a1 - MO Center= 3.8D-15, 1.0D-15, -1.5D-01, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 79 1.007115 2 Cr pz 26 -0.841352 1 Cr pz - 8 0.529330 1 Cr s 6 0.169900 1 Cr s - - Vector 34 Occ=0.000000D+00 E= 6.658734D-02 Symmetry=a1 - MO Center= 3.7D-15, -6.3D-16, -4.8D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 9.323941 1 Cr s 61 -8.637917 2 Cr s - 26 4.223332 1 Cr pz 79 3.619589 2 Cr pz - 60 -2.773907 2 Cr s 7 1.763247 1 Cr s - 23 0.598427 1 Cr pz 76 0.566941 2 Cr pz - 44 0.548539 1 Cr d 0 97 -0.328749 2 Cr d 0 - - Vector 35 Occ=0.000000D+00 E= 7.541935D-02 Symmetry=b1 - MO Center= -8.4D-15, 5.3D-15, -3.8D-03, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 77 -2.138660 2 Cr px 24 2.125566 1 Cr px - 98 -0.538745 2 Cr d 1 45 -0.475937 1 Cr d 1 - 88 -0.193589 2 Cr d 1 83 -0.187305 2 Cr d 1 - 35 -0.180648 1 Cr d 1 30 -0.175445 1 Cr d 1 - - Vector 36 Occ=0.000000D+00 E= 7.541935D-02 Symmetry=b2 - MO Center= 1.6D-15, -1.1D-15, -3.8D-03, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 78 -2.138660 2 Cr py 25 2.125566 1 Cr py - 96 0.538745 2 Cr d -1 43 0.475937 1 Cr d -1 - 86 0.193589 2 Cr d -1 81 0.187305 2 Cr d -1 - 33 0.180648 1 Cr d -1 28 0.175445 1 Cr d -1 - - Vector 37 Occ=0.000000D+00 E= 8.299030D-02 Symmetry=a1 - MO Center= -8.0D-31, -9.1D-30, 5.0D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 -3.879162 2 Cr s 7 2.852372 1 Cr s - 79 2.317738 2 Cr pz 60 1.416622 2 Cr s - 8 1.036732 1 Cr s 97 -0.635485 2 Cr d 0 - 44 -0.335411 1 Cr d 0 59 -0.273314 2 Cr s - 6 -0.246604 1 Cr s 76 0.159011 2 Cr pz - - Vector 38 Occ=0.000000D+00 E= 1.683663D-01 Symmetry=a1 - MO Center= 1.5D-15, -1.8D-15, -2.4D-01, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 -0.711792 1 Cr d 2 99 -0.426302 2 Cr d 2 - 94 0.180951 2 Cr d 2 41 0.167994 1 Cr d 2 - 84 0.152960 2 Cr d 2 - - Vector 39 Occ=0.000000D+00 E= 1.683663D-01 Symmetry=a2 - MO Center= 2.0D-16, 9.0D-16, -2.4D-01, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 -0.711792 1 Cr d -2 95 -0.426302 2 Cr d -2 - 90 0.180951 2 Cr d -2 37 0.167994 1 Cr d -2 - 80 0.152960 2 Cr d -2 - - Vector 40 Occ=0.000000D+00 E= 2.195812D-01 Symmetry=b2 - MO Center= -7.3D-17, -1.4D-16, -2.2D-02, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.930616 1 Cr d -1 96 0.651249 2 Cr d -1 - 78 0.536815 2 Cr py 22 -0.176073 1 Cr py - 91 -0.165627 2 Cr d -1 - - Vector 41 Occ=0.000000D+00 E= 2.195812D-01 Symmetry=b1 - MO Center= 1.9D-15, 1.9D-16, -2.2D-02, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.930616 1 Cr d 1 98 -0.651249 2 Cr d 1 - 77 0.536815 2 Cr px 21 -0.176073 1 Cr px - 93 0.165627 2 Cr d 1 - - Vector 42 Occ=0.000000D+00 E= 2.322614D-01 Symmetry=a1 - MO Center= 1.2D-15, 1.2D-15, -2.1D-02, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 1.232937 2 Cr s 60 -1.082932 2 Cr s - 8 -1.067611 1 Cr s 44 1.040654 1 Cr d 0 - 97 -0.780580 2 Cr d 0 7 0.759260 1 Cr s - 79 -0.690892 2 Cr pz 76 0.559391 2 Cr pz - 23 0.537098 1 Cr pz 26 -0.286260 1 Cr pz - - Vector 43 Occ=0.000000D+00 E= 2.483471D-01 Symmetry=a1 - MO Center= 1.6D-15, -1.8D-15, 2.4D-01, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 -1.250083 2 Cr d 2 46 1.117659 1 Cr d 2 - 94 0.181797 2 Cr d 2 - - Vector 44 Occ=0.000000D+00 E= 2.483471D-01 Symmetry=a2 - MO Center= 1.3D-16, -2.7D-15, 2.4D-01, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 1.250083 2 Cr d -2 42 -1.117659 1 Cr d -2 - 90 -0.181797 2 Cr d -2 - - Vector 45 Occ=0.000000D+00 E= 2.788238D-01 Symmetry=b2 - MO Center= 2.4D-16, 1.7D-15, -5.5D-01, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 3.902885 1 Cr py 78 -3.516605 2 Cr py - 43 2.137200 1 Cr d -1 96 1.943890 2 Cr d -1 - 22 -0.414899 1 Cr py 75 -0.248597 2 Cr py - 19 0.211339 1 Cr py 91 -0.178591 2 Cr d -1 - - Vector 46 Occ=0.000000D+00 E= 2.788238D-01 Symmetry=b1 - MO Center= -4.0D-15, 2.7D-15, -5.5D-01, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -3.902885 1 Cr px 77 3.516605 2 Cr px - 45 2.137200 1 Cr d 1 98 1.943890 2 Cr d 1 - 21 0.414899 1 Cr px 74 0.248597 2 Cr px - 18 -0.211339 1 Cr px 93 -0.178591 2 Cr d 1 - - Vector 47 Occ=0.000000D+00 E= 3.039868D-01 Symmetry=b1 - MO Center= -7.8D-16, -7.6D-16, 5.7D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 77 -1.842297 2 Cr px 98 -1.165460 2 Cr d 1 - 21 1.055655 1 Cr px 74 0.924344 2 Cr px - 24 0.786657 1 Cr px 45 -0.389945 1 Cr d 1 - 71 -0.324687 2 Cr px 18 -0.279543 1 Cr px - - Vector 48 Occ=0.000000D+00 E= 3.039868D-01 Symmetry=b2 - MO Center= -6.6D-16, 5.8D-16, 5.7D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 78 -1.842297 2 Cr py 96 1.165460 2 Cr d -1 - 22 1.055655 1 Cr py 75 0.924344 2 Cr py - 25 0.786657 1 Cr py 43 0.389945 1 Cr d -1 - 72 -0.324687 2 Cr py 19 -0.279543 1 Cr py - - Vector 49 Occ=0.000000D+00 E= 3.050260D-01 Symmetry=a1 - MO Center= 4.5D-19, 8.9D-19, -6.4D-01, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 -5.878069 2 Cr s 26 5.747251 1 Cr pz - 8 5.199224 1 Cr s 61 -2.511281 2 Cr s - 44 2.496581 1 Cr d 0 97 1.557239 2 Cr d 0 - 76 1.077962 2 Cr pz 79 -0.690444 2 Cr pz - 7 0.439587 1 Cr s 6 -0.305600 1 Cr s - - Vector 50 Occ=0.000000D+00 E= 3.221537D-01 Symmetry=a1 - MO Center= 2.3D-15, 2.3D-15, 7.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 11.265534 2 Cr s 7 -10.481078 1 Cr s - 8 -10.405349 1 Cr s 60 8.721113 2 Cr s - 79 -8.329301 2 Cr pz 26 -6.149072 1 Cr pz - 97 2.207791 2 Cr d 0 23 -1.668411 1 Cr pz - 76 -1.202263 2 Cr pz 44 -0.836215 1 Cr d 0 - - Vector 51 Occ=0.000000D+00 E= 3.740378D-01 Symmetry=a1 - MO Center= -4.1D-16, -4.1D-16, 4.5D-02, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 -1.737797 2 Cr s 7 -1.603252 1 Cr s - 97 1.375643 2 Cr d 0 44 1.353899 1 Cr d 0 - 79 -1.050341 2 Cr pz 26 1.041975 1 Cr pz - 61 1.008378 2 Cr s 8 0.939223 1 Cr s - 23 0.801304 1 Cr pz 76 -0.720356 2 Cr pz - - Vector 52 Occ=0.000000D+00 E= 5.117282D-01 Symmetry=b2 - MO Center= 3.9D-16, -2.2D-15, 6.5D-02, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 -1.968713 1 Cr py 78 1.910077 2 Cr py - 43 -1.875217 1 Cr d -1 96 -1.870848 2 Cr d -1 - 75 1.830308 2 Cr py 22 -1.711428 1 Cr py - 72 -0.385261 2 Cr py 19 0.336624 1 Cr py - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 15 Occ=1.000000D+00 E=-1.699812D+00 Symmetry=b1 - MO Center= 3.8D-16, -1.8D-30, 7.9D-01, r^2= 3.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.774675 2 Cr px 65 -0.356574 2 Cr px - 68 0.320144 2 Cr px - - Vector 16 Occ=1.000000D+00 E=-1.612251D+00 Symmetry=b1 - MO Center= -2.2D-17, 6.8D-32, -7.9D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.775981 1 Cr px 12 0.355640 1 Cr px - 15 -0.319336 1 Cr px - - Vector 17 Occ=1.000000D+00 E=-1.612251D+00 Symmetry=b2 - MO Center= 4.0D-32, 2.6D-17, -7.9D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.775981 1 Cr py 13 -0.355640 1 Cr py - 16 0.319336 1 Cr py - - Vector 18 Occ=1.000000D+00 E=-1.585004D+00 Symmetry=a1 - MO Center= -2.4D-16, -2.4D-16, -2.4D-01, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.650392 1 Cr pz 73 0.498255 2 Cr pz - 14 -0.297581 1 Cr pz 17 0.268911 1 Cr pz - 67 -0.227983 2 Cr pz 70 0.207790 2 Cr pz - - Vector 19 Occ=1.000000D+00 E=-2.102906D-01 Symmetry=b1 - MO Center= 2.4D-16, -2.4D-32, 2.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 88 0.319572 2 Cr d 1 83 0.308240 2 Cr d 1 - 93 0.286811 2 Cr d 1 35 -0.231959 1 Cr d 1 - 30 -0.221391 1 Cr d 1 40 -0.209085 1 Cr d 1 - - Vector 20 Occ=1.000000D+00 E=-2.102906D-01 Symmetry=b2 - MO Center= -5.8D-32, 2.7D-16, 2.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 86 -0.319572 2 Cr d -1 81 -0.308240 2 Cr d -1 - 91 -0.286811 2 Cr d -1 33 0.231959 1 Cr d -1 - 28 0.221391 1 Cr d -1 38 0.209085 1 Cr d -1 - - Vector 21 Occ=1.000000D+00 E=-2.031767D-01 Symmetry=a1 - MO Center= -2.5D-15, -3.1D-15, 2.4D-01, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 87 0.322632 2 Cr d 0 82 0.306153 2 Cr d 0 - 92 0.264099 2 Cr d 0 34 0.235761 1 Cr d 0 - 29 0.219669 1 Cr d 0 60 -0.191660 2 Cr s - 39 0.185204 1 Cr d 0 - - Vector 22 Occ=1.000000D+00 E=-1.568173D-01 Symmetry=a1 - MO Center= 1.7D-14, -2.0D-15, 3.6D-01, r^2= 4.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.439984 2 Cr s 61 0.387378 2 Cr s - 59 -0.281154 2 Cr s 6 -0.236763 1 Cr s - 58 -0.213252 2 Cr s 7 0.197185 1 Cr s - 5 -0.176506 1 Cr s 8 0.172357 1 Cr s - - Vector 23 Occ=1.000000D+00 E=-1.537519D-01 Symmetry=a1 - MO Center= 5.6D-17, -1.1D-14, 6.3D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.380361 2 Cr d 2 84 0.373734 2 Cr d 2 - 94 0.346152 2 Cr d 2 99 0.161442 2 Cr d 2 - - Vector 24 Occ=1.000000D+00 E=-1.537519D-01 Symmetry=a2 - MO Center= -1.0D-15, -1.3D-15, 6.3D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 85 -0.380361 2 Cr d -2 80 -0.373734 2 Cr d -2 - 90 -0.346152 2 Cr d -2 95 -0.161442 2 Cr d -2 - - Vector 25 Occ=0.000000D+00 E=-8.019057D-02 Symmetry=a1 - MO Center= -2.4D-28, -7.0D-29, -2.7D-01, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.419204 1 Cr s 61 1.287522 2 Cr s - 60 0.584525 2 Cr s 7 -0.571644 1 Cr s - 6 0.210271 1 Cr s 26 -0.164128 1 Cr pz - - Vector 26 Occ=0.000000D+00 E=-5.543846D-02 Symmetry=a1 - MO Center= 3.9D-15, -7.8D-14, -6.3D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -0.377556 1 Cr d 2 31 -0.371088 1 Cr d 2 - 41 -0.351322 1 Cr d 2 46 -0.249555 1 Cr d 2 - 89 0.177033 2 Cr d 2 84 0.174333 2 Cr d 2 - - Vector 27 Occ=0.000000D+00 E=-5.543837D-02 Symmetry=a2 - MO Center= 6.0D-14, 1.4D-14, -6.3D-01, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 -0.377556 1 Cr d -2 27 -0.371088 1 Cr d -2 - 37 -0.351322 1 Cr d -2 42 -0.249555 1 Cr d -2 - 85 0.177033 2 Cr d -2 80 0.174333 2 Cr d -2 - - Vector 28 Occ=0.000000D+00 E=-4.930225D-02 Symmetry=b1 - MO Center= -2.1D-14, -2.9D-15, 7.7D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 77 -0.601937 2 Cr px 71 0.182470 2 Cr px - 74 -0.174245 2 Cr px 24 -0.168574 1 Cr px - 88 0.156736 2 Cr d 1 83 0.155196 2 Cr d 1 - - Vector 29 Occ=0.000000D+00 E=-4.930225D-02 Symmetry=b2 - MO Center= -4.3D-14, 3.7D-14, 7.7D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 78 0.601937 2 Cr py 72 -0.182470 2 Cr py - 75 0.174245 2 Cr py 25 0.168574 1 Cr py - 86 0.156736 2 Cr d -1 81 0.155196 2 Cr d -1 - - Vector 30 Occ=0.000000D+00 E=-3.273177D-02 Symmetry=b2 - MO Center= -1.5D-14, 5.3D-14, -9.1D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 -0.550233 1 Cr py 33 0.258682 1 Cr d -1 - 28 0.256130 1 Cr d -1 38 0.249069 1 Cr d -1 - 81 0.168964 2 Cr d -1 86 0.166526 2 Cr d -1 - 43 0.163829 1 Cr d -1 91 0.163011 2 Cr d -1 - - Vector 31 Occ=0.000000D+00 E=-3.273177D-02 Symmetry=b1 - MO Center= 2.0D-15, -5.7D-15, -9.1D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -0.550233 1 Cr px 35 -0.258682 1 Cr d 1 - 30 -0.256130 1 Cr d 1 40 -0.249069 1 Cr d 1 - 83 -0.168964 2 Cr d 1 88 -0.166526 2 Cr d 1 - 45 -0.163829 1 Cr d 1 93 -0.163011 2 Cr d 1 - - Vector 32 Occ=0.000000D+00 E=-9.729341D-03 Symmetry=a1 - MO Center= -2.8D-15, 4.0D-15, -3.3D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 0.745753 2 Cr s 8 -0.686350 1 Cr s - 7 -0.348611 1 Cr s 79 -0.327940 2 Cr pz - 39 -0.310004 1 Cr d 0 34 -0.308570 1 Cr d 0 - 29 -0.306947 1 Cr d 0 44 -0.305409 1 Cr d 0 - 97 0.286413 2 Cr d 0 92 0.248035 2 Cr d 0 - - Vector 33 Occ=0.000000D+00 E= 3.125877D-02 Symmetry=a1 - MO Center= -3.1D-15, -6.1D-16, 1.5D-01, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 -1.007116 1 Cr pz 79 0.841352 2 Cr pz - 61 0.529332 2 Cr s 59 0.169900 2 Cr s - - Vector 34 Occ=0.000000D+00 E= 6.658739D-02 Symmetry=a1 - MO Center= -3.0D-13, -2.3D-13, 4.8D-01, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 -9.323947 2 Cr s 8 8.637935 1 Cr s - 79 4.223334 2 Cr pz 26 3.619600 1 Cr pz - 7 2.773902 1 Cr s 60 -1.763260 2 Cr s - 76 0.598428 2 Cr pz 23 0.566942 1 Cr pz - 97 -0.548538 2 Cr d 0 44 0.328751 1 Cr d 0 - - Vector 35 Occ=0.000000D+00 E= 7.541935D-02 Symmetry=b2 - MO Center= -2.1D-15, 2.3D-13, 3.8D-03, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 -2.138660 1 Cr py 78 2.125566 2 Cr py - 43 -0.538744 1 Cr d -1 96 -0.475938 2 Cr d -1 - 33 -0.193589 1 Cr d -1 28 -0.187305 1 Cr d -1 - 86 -0.180648 2 Cr d -1 81 -0.175445 2 Cr d -1 - - Vector 36 Occ=0.000000D+00 E= 7.541935D-02 Symmetry=b1 - MO Center= 2.9D-13, -5.2D-15, 3.8D-03, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 2.138660 1 Cr px 77 -2.125566 2 Cr px - 45 -0.538744 1 Cr d 1 98 -0.475938 2 Cr d 1 - 35 -0.193589 1 Cr d 1 30 -0.187305 1 Cr d 1 - 88 -0.180648 2 Cr d 1 83 -0.175445 2 Cr d 1 - - Vector 37 Occ=0.000000D+00 E= 8.299026D-02 Symmetry=a1 - MO Center= 2.6D-29, 1.3D-29, -5.0D-01, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 3.879118 1 Cr s 60 -2.852361 2 Cr s - 26 2.317718 1 Cr pz 7 -1.416638 1 Cr s - 61 -1.036686 2 Cr s 44 0.635483 1 Cr d 0 - 97 0.335414 2 Cr d 0 6 0.273314 1 Cr s - 59 0.246605 2 Cr s 23 0.159008 1 Cr pz - - Vector 38 Occ=0.000000D+00 E= 1.683663D-01 Symmetry=a1 - MO Center= -9.1D-16, 5.6D-16, 2.4D-01, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 -0.711791 2 Cr d 2 46 -0.426303 1 Cr d 2 - 41 0.180951 1 Cr d 2 94 0.167994 2 Cr d 2 - 31 0.152960 1 Cr d 2 - - Vector 39 Occ=0.000000D+00 E= 1.683663D-01 Symmetry=a2 - MO Center= 4.6D-17, 7.1D-16, 2.4D-01, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 -0.711791 2 Cr d -2 42 -0.426303 1 Cr d -2 - 37 0.180951 1 Cr d -2 90 0.167994 2 Cr d -2 - 27 0.152960 1 Cr d -2 - - Vector 40 Occ=0.000000D+00 E= 2.195813D-01 Symmetry=b1 - MO Center= 3.5D-15, -1.1D-15, 2.2D-02, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -0.930613 2 Cr d 1 45 0.651253 1 Cr d 1 - 24 0.536809 1 Cr px 74 -0.176073 2 Cr px - 40 -0.165627 1 Cr d 1 - - Vector 41 Occ=0.000000D+00 E= 2.195813D-01 Symmetry=b2 - MO Center= 4.0D-16, 1.9D-16, 2.2D-02, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 -0.930613 2 Cr d -1 43 0.651253 1 Cr d -1 - 25 -0.536809 1 Cr py 75 0.176073 2 Cr py - 38 -0.165627 1 Cr d -1 - - Vector 42 Occ=0.000000D+00 E= 2.322614D-01 Symmetry=a1 - MO Center= 2.7D-15, 1.3D-15, 2.1D-02, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.232937 1 Cr s 7 -1.082927 1 Cr s - 61 -1.067615 2 Cr s 97 1.040651 2 Cr d 0 - 44 -0.780582 1 Cr d 0 60 0.759262 2 Cr s - 26 0.690889 1 Cr pz 23 -0.559391 1 Cr pz - 76 -0.537098 2 Cr pz 79 0.286265 2 Cr pz - - Vector 43 Occ=0.000000D+00 E= 2.483471D-01 Symmetry=a1 - MO Center= 2.4D-15, 1.8D-15, -2.4D-01, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 -1.250083 1 Cr d 2 99 1.117660 2 Cr d 2 - 41 0.181797 1 Cr d 2 - - Vector 44 Occ=0.000000D+00 E= 2.483471D-01 Symmetry=a2 - MO Center= -3.6D-15, 5.5D-15, -2.4D-01, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 -1.250083 1 Cr d -2 95 1.117660 2 Cr d -2 - 37 0.181797 1 Cr d -2 - - Vector 45 Occ=0.000000D+00 E= 2.788239D-01 Symmetry=b2 - MO Center= 5.8D-15, -2.6D-15, 5.5D-01, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 78 3.902889 2 Cr py 25 -3.516613 1 Cr py - 96 -2.137203 2 Cr d -1 43 -1.943894 1 Cr d -1 - 75 -0.414894 2 Cr py 22 -0.248594 1 Cr py - 72 0.211337 2 Cr py 38 0.178591 1 Cr d -1 - - Vector 46 Occ=0.000000D+00 E= 2.788239D-01 Symmetry=b1 - MO Center= 3.7D-15, -2.8D-15, 5.5D-01, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 77 3.902889 2 Cr px 24 -3.516613 1 Cr px - 98 2.137203 2 Cr d 1 45 1.943894 1 Cr d 1 - 74 -0.414894 2 Cr px 21 -0.248594 1 Cr px - 71 0.211337 2 Cr px 40 -0.178591 1 Cr d 1 - - Vector 47 Occ=0.000000D+00 E= 3.039867D-01 Symmetry=b2 - MO Center= -2.2D-15, -1.6D-16, -5.7D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 -1.842282 1 Cr py 43 -1.165451 1 Cr d -1 - 75 1.055657 2 Cr py 22 0.924346 1 Cr py - 78 0.786640 2 Cr py 96 -0.389935 2 Cr d -1 - 19 -0.324688 1 Cr py 72 -0.279544 2 Cr py - - Vector 48 Occ=0.000000D+00 E= 3.039867D-01 Symmetry=b1 - MO Center= 5.3D-16, -1.9D-15, -5.7D-01, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 1.842282 1 Cr px 45 -1.165451 1 Cr d 1 - 74 -1.055657 2 Cr px 21 -0.924346 1 Cr px - 77 -0.786640 2 Cr px 98 -0.389935 2 Cr d 1 - 18 0.324688 1 Cr px 71 0.279544 2 Cr px - - Vector 49 Occ=0.000000D+00 E= 3.050261D-01 Symmetry=a1 - MO Center= 5.4D-17, 6.4D-17, 6.4D-01, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 5.878008 1 Cr s 79 5.747206 2 Cr pz - 61 -5.199145 2 Cr s 8 2.511196 1 Cr s - 97 -2.496576 2 Cr d 0 44 -1.557254 1 Cr d 0 - 23 1.077954 1 Cr pz 26 -0.690506 1 Cr pz - 60 -0.439512 2 Cr s 59 0.305597 2 Cr s - - Vector 50 Occ=0.000000D+00 E= 3.221536D-01 Symmetry=a1 - MO Center= 2.3D-15, 2.3D-15, -7.1D-01, r^2= 1.2D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 11.265553 1 Cr s 60 -10.481081 2 Cr s - 61 -10.405388 2 Cr s 7 8.721155 1 Cr s - 26 8.329296 1 Cr pz 79 6.149115 2 Cr pz - 44 2.207779 1 Cr d 0 76 1.668409 2 Cr pz - 23 1.202270 1 Cr pz 97 -0.836234 2 Cr d 0 - - Vector 51 Occ=0.000000D+00 E= 3.740378D-01 Symmetry=a1 - MO Center= -4.1D-16, -4.1D-16, -4.5D-02, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -1.737787 1 Cr s 60 -1.603262 2 Cr s - 44 1.375644 1 Cr d 0 97 1.353899 2 Cr d 0 - 26 1.050348 1 Cr pz 79 -1.041968 2 Cr pz - 8 1.008388 1 Cr s 61 0.939214 2 Cr s - 76 -0.801302 2 Cr pz 23 0.720358 1 Cr pz - - Vector 52 Occ=0.000000D+00 E= 5.117282D-01 Symmetry=b2 - MO Center= -1.9D-16, -2.9D-15, -6.5D-02, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 78 -1.968712 2 Cr py 25 1.910077 1 Cr py - 96 1.875217 2 Cr d -1 43 1.870848 1 Cr d -1 - 22 1.830307 1 Cr py 75 -1.711428 2 Cr py - 19 -0.385261 1 Cr py 72 0.336624 2 Cr py - - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 2 1 4 3 9 10 8 7 6 5 - overlap 0.966 0.966 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 13 16 17 15 14 18 20 19 - overlap 0.782 0.782 0.957 0.937 0.937 0.937 0.937 0.957 0.964 0.964 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 26 27 25 23 24 30 31 28 - overlap 0.960 0.969 0.742 0.742 0.968 0.742 0.742 0.926 0.926 0.926 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 29 32 33 34 36 35 37 38 39 41 - overlap 0.926 0.952 0.989 0.878 0.992 0.992 0.876 0.967 0.967 0.993 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 44 45 46 48 47 49 50 - overlap 0.993 0.991 0.973 0.973 0.799 0.799 0.797 0.797 0.781 0.785 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 52 53 54 55 56 58 57 59 60 - overlap 0.998 0.993 0.993 0.998 0.942 0.942 0.989 0.989 0.942 0.942 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 63 62 64 65 66 67 69 68 70 - overlap 0.827 0.989 0.989 0.827 0.997 0.997 0.999 0.999 0.999 0.904 - - - alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 75 76 77 78 79 80 - overlap 0.904 0.904 0.904 0.994 0.997 0.997 0.993 0.999 0.999 0.999 - - - alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 84 85 90 91 89 88 86 - overlap 0.851 0.851 0.990 0.846 0.846 0.796 0.796 0.888 0.888 0.796 - - - alpha 91 92 93 94 95 96 97 98 99 100 - beta 87 92 93 94 95 96 97 98 100 99 - overlap 0.796 0.892 0.892 0.990 0.980 0.981 0.996 0.996 0.997 0.997 - - - alpha 101 102 103 104 105 106 - beta 101 102 103 104 105 106 - overlap 0.997 0.997 1.000 1.000 1.000 1.000 - - -------------------------- - Expectation value of S2: - -------------------------- - = 1.3874 (Exact = 0.0000) - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 267.653581140320 0.000000000000 0.000000000000 - 0.000000000000 267.653581140320 0.000000000000 - 0.000000000000 0.000000000000 0.000000000000 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -24.000000 -24.000000 48.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000026 4.346538 -4.346512 0.000000 - - 2 2 0 0 -25.226636 -12.613317 -12.613319 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -25.226636 -12.613317 -12.613319 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -22.052780 -72.863361 -72.863353 123.673934 - - - Parallel integral file used 70 records with 0 large values - - Line search: - step= 1.00 grad=-6.6D-06 hess= 3.8D-07 energy= -2088.388218 mode=restrict - new step= 4.00 predicted energy= -2088.388232 - - -------- - Step 1 - -------- - - - Geometry "geometry" -> "cr2" - ---------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 cr 24.0000 0.00000000 0.00000000 -0.84765770 - 2 cr 24.0000 0.00000000 0.00000000 0.84765770 - - Atomic Mass - ----------- - - cr 51.940500 - - - Effective nuclear repulsion energy (a.u.) 179.7931486304 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0000000000 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem DFT Module - ----------------- - - - Cr2 dimer - Antiferromagnetic solution - - - Caching 1-el integrals - itol2e modified to match energy - convergence criterion. - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 2 - No. of electrons : 48 - Alpha electrons : 24 - Beta electrons : 24 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 106 - number of shells: 38 - Convergence on energy requested: 1.00D-09 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - PBEOP Method XC Functional - PerdewBurkeErnzerhof Exchange Functional 1.000 - OP_PBE96 Correlation Potential 1.000 - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - cr 1.40 112 11.0 590 - Grid pruning is: on - Number of quadrature shells: 224 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - Smearing applied: 0.10D-02 (hartree) - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-12 - AO Gaussian exp screening on grid/accAOfunc: 21 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-10 - Spatial weight screening/radius(au): 2.29D+01 - - - Loading old vectors from job with title : - -Cr2 dimer - Antiferromagnetic solution - - - Symmetry analysis of molecular orbitals - initial alpha - ------------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - Orbital symmetries: 1 a1 2 a1 3 a1 4 a1 5 b2 - 6 b1 7 a1 8 a1 9 b2 10 b1 + 6 b1 7 a1 8 a1 9 b1 10 b2 11 a1 12 a1 13 a1 14 b1 15 b2 - 16 b1 17 b2 18 a1 19 b2 20 b1 - 21 a1 22 a1 23 a1 24 a2 25 a1 - 26 a1 27 a2 28 b2 29 b1 30 b1 - 31 b2 32 a1 33 a1 34 a1 - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 a1 4 a1 5 b1 - 6 b2 7 a1 8 a1 9 b2 10 b1 - 11 a1 12 a1 13 a1 14 b2 15 b1 16 b1 17 b2 18 a1 19 b1 20 b2 21 a1 22 a1 23 a1 24 a2 25 a1 - 26 a1 27 a2 28 b1 29 b2 30 b2 - 31 b1 32 a1 33 a1 34 a1 + 26 a1 27 a2 28 b1 29 b2 30 b1 + 31 b2 32 a1 33 a1 34 a1 - Time after variat. SCF: 67.0 - sigma= .10D-02 eFermi= 0.00000 T*S= -4.38E-45 nel(1)= 24.00 nel(2)= 24.00 + Time after variat. SCF: 29.6 + sigma= .10D-02 eFermi= 0.00000 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - Time prior to 1st pass: 67.0 + Time prior to 1st pass: 29.6 - Integral file = ./dft_cr2.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 83 Max. records in file = 24024 + Max. records in memory = 42 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 @@ -4331,34 +4350,34 @@ Cr2 dimer - Antiferromagnetic solution File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./dft_cr2.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = 128126 + Max. records in memory = 13 Max. recs in file = 111204 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09185 T*S= -1.89E-63 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.09185 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 7.36 7355765 - Stack Space remaining (MW): 13.11 13106001 + Heap Space remaining (MW): 13.47 13467009 + Stack Space remaining (MW): 16.38 16382801 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2088.3882217702 -2.27D+03 3.65D-05 1.19D-05 74.2 + d= 0,ls=0.0,diis 1 -2088.3882217697 -2.27D+03 3.65D-05 1.19D-05 32.4 3.63D-05 1.19D-05 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -4374,200 +4393,207 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09124 T*S= -3.57E-58 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.09124 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 2 -2088.3882285302 -6.76D-06 1.98D-05 6.06D-06 75.3 + d= 0,ls=0.0,diis 2 -2088.3882285296 -6.76D-06 1.98D-05 6.06D-06 33.0 2.17D-05 6.32D-06 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09153 T*S= -2.82E-60 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 3 -2088.3882287342 -2.04D-07 2.26D-05 9.40D-06 76.4 - 1.44D-05 1.02D-05 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09156 T*S= -1.61E-60 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 4 -2088.3882173490 1.14D-05 1.38D-05 6.09D-05 77.5 - 1.57D-05 6.50D-05 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09154 T*S= -2.58E-60 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 5 -2088.3882314923 -1.41D-05 8.05D-06 7.84D-07 78.6 - 5.81D-06 3.53D-07 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09153 T*S= -5.33E-60 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 6 -2088.3882319011 -4.09D-07 9.74D-06 8.32D-08 79.7 - 9.79D-06 8.49D-08 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09154 T*S= -5.83E-60 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 7 -2088.3882321320 -2.31D-07 5.27D-06 7.04D-09 80.8 - 5.21D-06 6.02D-09 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09153 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 3 -2088.3882287325 -2.03D-07 2.26D-05 9.40D-06 33.5 + 1.44D-05 1.02D-05 + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09153 T*S= -6.93E-60 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 8 -2088.3882321666 -3.46D-08 9.04D-07 7.44D-10 82.0 + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09156 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 4 -2088.3882173128 1.14D-05 1.38D-05 6.11D-05 34.0 + 1.57D-05 6.52D-05 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09154 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 5 -2088.3882314919 -1.42D-05 8.05D-06 7.82D-07 34.6 + 5.81D-06 3.52D-07 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09153 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 6 -2088.3882319004 -4.08D-07 9.74D-06 8.32D-08 35.1 + 9.79D-06 8.49D-08 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09154 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 7 -2088.3882321313 -2.31D-07 5.27D-06 7.04D-09 35.6 + 5.21D-06 6.02D-09 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09153 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 8 -2088.3882321659 -3.46D-08 9.04D-07 7.43D-10 36.2 9.70D-07 8.58D-10 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09153 T*S= -6.93E-60 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.09153 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 9 -2088.3882321676 -9.85D-10 3.84D-07 4.47D-11 83.1 - 2.76D-07 3.73D-11 + d= 0,ls=0.0,diis 9 -2088.3882321668 -9.74D-10 3.84D-07 4.48D-11 36.7 + 2.76D-07 3.74D-11 - Total DFT energy = -2088.388232167561 - One electron energy = -3233.637837955971 - Coulomb energy = 1062.317986062711 - Exchange-Corr. energy = -96.861528904652 - Nuclear repulsion energy = 179.793148630352 + Total DFT energy = -2088.388232166835 + One electron energy = -3233.637827801560 + Coulomb energy = 1062.317981141325 + Exchange-Corr. energy = -96.861528904566 + Nuclear repulsion energy = 179.793143397966 - Numeric. integr. density = 48.000000189510 + Numeric. integr. density = 48.000000189508 - Total iterative time = 16.0s + Total iterative time = 7.2s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ + Vector 14 Occ=1.000000D+00 E=-1.699975D+00 Symmetry=b1 + MO Center= -2.9D-18, -1.2D-32, -7.9D-01, r^2= 4.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.774051 1 Cr px 12 0.356280 1 Cr px + 15 -0.319872 1 Cr px + Vector 15 Occ=1.000000D+00 E=-1.699975D+00 Symmetry=b2 - MO Center= -4.7D-30, 8.9D-16, -7.9D-01, r^2= 4.0D-01 + MO Center= -1.1D-32, -2.8D-18, -7.9D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.774051 1 Cr py 13 -0.356280 1 Cr py - 16 0.319872 1 Cr py + 19 -0.774051 1 Cr py 13 0.356280 1 Cr py + 16 -0.319872 1 Cr py - Vector 16 Occ=1.000000D+00 E=-1.612987D+00 Symmetry=b1 - MO Center= 1.7D-17, -5.0D-32, 7.9D-01, r^2= 4.1D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 -0.775458 2 Cr px 65 0.355408 2 Cr px - 68 -0.319134 2 Cr px 18 0.151175 1 Cr px - - Vector 17 Occ=1.000000D+00 E=-1.612987D+00 Symmetry=b2 - MO Center= -1.9D-31, 1.7D-16, 7.9D-01, r^2= 4.1D-01 + Vector 16 Occ=1.000000D+00 E=-1.612987D+00 Symmetry=b2 + MO Center= 6.0D-33, -7.3D-19, 7.9D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.775458 2 Cr py 66 -0.355408 2 Cr py 69 0.319134 2 Cr py 19 -0.151175 1 Cr py + Vector 17 Occ=1.000000D+00 E=-1.612987D+00 Symmetry=b1 + MO Center= -7.5D-19, 5.6D-33, 7.9D-01, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.775458 2 Cr px 65 -0.355408 2 Cr px + 68 0.319134 2 Cr px 18 -0.151175 1 Cr px + Vector 18 Occ=1.000000D+00 E=-1.584621D+00 Symmetry=a1 - MO Center= -2.6D-16, -2.4D-16, 2.4D-01, r^2= 1.0D+00 + MO Center= -2.2D-16, -2.4D-16, 2.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 0.649018 2 Cr pz 20 0.500643 1 Cr pz 67 -0.296939 2 Cr pz 70 0.268378 2 Cr pz - 14 -0.229059 1 Cr pz 17 0.208779 1 Cr pz + 14 -0.229059 1 Cr pz 17 0.208778 1 Cr pz - Vector 19 Occ=1.000000D+00 E=-2.110936D-01 Symmetry=b2 - MO Center= -2.0D-32, 1.1D-16, -2.2D-01, r^2= 1.3D+00 + Vector 19 Occ=1.000000D+00 E=-2.110935D-01 Symmetry=b2 + MO Center= -2.6D-32, 2.3D-16, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -0.319100 1 Cr d -1 28 -0.307676 1 Cr d -1 38 -0.286091 1 Cr d -1 86 0.232954 2 Cr d -1 81 0.222278 2 Cr d -1 91 0.209625 2 Cr d -1 - Vector 20 Occ=1.000000D+00 E=-2.110936D-01 Symmetry=b1 - MO Center= -2.4D-16, -4.2D-32, -2.2D-01, r^2= 1.3D+00 + Vector 20 Occ=1.000000D+00 E=-2.110935D-01 Symmetry=b1 + MO Center= 2.3D-16, -2.2D-32, -2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 -0.319100 1 Cr d 1 30 -0.307676 1 Cr d 1 40 -0.286091 1 Cr d 1 88 0.232954 2 Cr d 1 83 0.222278 2 Cr d 1 93 0.209625 2 Cr d 1 - Vector 21 Occ=1.000000D+00 E=-2.039236D-01 Symmetry=a1 - MO Center= 3.9D-16, -1.4D-15, -2.4D-01, r^2= 1.6D+00 + Vector 21 Occ=1.000000D+00 E=-2.039235D-01 Symmetry=a1 + MO Center= -3.4D-16, -4.1D-16, -2.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -0.321928 1 Cr d 0 29 -0.305343 1 Cr d 0 @@ -4576,7 +4602,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 92 -0.185494 2 Cr d 0 Vector 22 Occ=1.000000D+00 E=-1.566941D-01 Symmetry=a1 - MO Center= 5.8D-15, -3.1D-14, -3.6D-01, r^2= 4.4D+00 + MO Center= 1.5D-16, 8.1D-17, -3.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.437916 1 Cr s 8 -0.386791 1 Cr s @@ -4585,29 +4611,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 58 0.176617 2 Cr s 61 -0.173726 2 Cr s Vector 23 Occ=1.000000D+00 E=-1.540289D-01 Symmetry=a1 - MO Center= 8.3D-17, 7.6D-17, -6.2D-01, r^2= 1.2D+00 + MO Center= -1.2D-15, -2.9D-15, -6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.379642 1 Cr d 2 31 0.373022 1 Cr d 2 - 41 0.345584 1 Cr d 2 46 0.160988 1 Cr d 2 + 36 -0.379642 1 Cr d 2 31 -0.373022 1 Cr d 2 + 41 -0.345584 1 Cr d 2 46 -0.160988 1 Cr d 2 Vector 24 Occ=1.000000D+00 E=-1.540288D-01 Symmetry=a2 - MO Center= 2.8D-18, 5.2D-17, -6.2D-01, r^2= 1.2D+00 + MO Center= -1.6D-15, -2.9D-16, -6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.379642 1 Cr d -2 27 0.373022 1 Cr d -2 37 0.345584 1 Cr d -2 42 0.160988 1 Cr d -2 Vector 25 Occ=0.000000D+00 E=-8.018264D-02 Symmetry=a1 - MO Center= -4.5D-14, -1.3D-13, 2.7D-01, r^2= 7.6D+00 + MO Center= 7.0D-16, 7.2D-16, 2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 1.422958 2 Cr s 8 -1.292383 1 Cr s - 7 -0.587652 1 Cr s 60 0.574854 2 Cr s - 59 -0.209967 2 Cr s 79 -0.164894 2 Cr pz + 61 -1.422957 2 Cr s 8 1.292383 1 Cr s + 7 0.587651 1 Cr s 60 -0.574854 2 Cr s + 59 0.209967 2 Cr s 79 0.164894 2 Cr pz - Vector 26 Occ=0.000000D+00 E=-5.585571D-02 Symmetry=a1 - MO Center= 2.3D-14, 6.7D-15, 6.2D-01, r^2= 1.2D+00 + Vector 26 Occ=0.000000D+00 E=-5.585570D-02 Symmetry=a1 + MO Center= 2.0D-15, 4.2D-15, 6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 0.377287 2 Cr d 2 84 0.370836 2 Cr d 2 @@ -4615,7 +4641,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 36 -0.178591 1 Cr d 2 31 -0.175879 1 Cr d 2 Vector 27 Occ=0.000000D+00 E=-5.585562D-02 Symmetry=a2 - MO Center= -2.6D-15, 2.5D-14, 6.2D-01, r^2= 1.2D+00 + MO Center= -5.4D-15, -3.7D-16, 6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 -0.377287 2 Cr d -2 80 -0.370836 2 Cr d -2 @@ -4623,23 +4649,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 32 0.178591 1 Cr d -2 27 0.175879 1 Cr d -2 Vector 28 Occ=0.000000D+00 E=-4.926603D-02 Symmetry=b2 - MO Center= 6.5D-15, 7.6D-14, -7.6D-01, r^2= 4.5D+00 + MO Center= -3.2D-15, 1.8D-15, -7.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -0.602988 1 Cr py 19 0.182571 1 Cr py - 22 -0.174179 1 Cr py 78 -0.171370 2 Cr py - 33 0.155665 1 Cr d -1 28 0.154106 1 Cr d -1 + 25 0.602988 1 Cr py 19 -0.182571 1 Cr py + 22 0.174179 1 Cr py 78 0.171370 2 Cr py + 33 -0.155665 1 Cr d -1 28 -0.154106 1 Cr d -1 Vector 29 Occ=0.000000D+00 E=-4.926603D-02 Symmetry=b1 - MO Center= 3.9D-16, -2.7D-14, -7.6D-01, r^2= 4.5D+00 + MO Center= -2.3D-15, -2.4D-15, -7.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.602988 1 Cr px 18 -0.182571 1 Cr px 21 0.174179 1 Cr px 77 0.171370 2 Cr px 35 0.155665 1 Cr d 1 30 0.154106 1 Cr d 1 - Vector 30 Occ=0.000000D+00 E=-3.279115D-02 Symmetry=b1 - MO Center= 9.2D-15, -1.8D-16, 9.1D-01, r^2= 3.3D+00 + Vector 30 Occ=0.000000D+00 E=-3.279115D-02 Symmetry=b2 + MO Center= 1.0D-14, -3.1D-15, 9.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -0.550835 2 Cr py 86 -0.258996 2 Cr d -1 + 81 -0.256469 2 Cr d -1 91 -0.249453 2 Cr d -1 + 28 -0.170554 1 Cr d -1 33 -0.168096 1 Cr d -1 + 38 -0.164695 1 Cr d -1 96 -0.163261 2 Cr d -1 + + Vector 31 Occ=0.000000D+00 E=-3.279115D-02 Symmetry=b1 + MO Center= 1.3D-15, 2.1D-15, 9.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.550835 2 Cr px 88 -0.258996 2 Cr d 1 @@ -4647,53 +4682,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -0.170554 1 Cr d 1 35 -0.168096 1 Cr d 1 40 -0.164695 1 Cr d 1 98 -0.163261 2 Cr d 1 - Vector 31 Occ=0.000000D+00 E=-3.279115D-02 Symmetry=b2 - MO Center= -5.1D-15, 8.3D-14, 9.1D-01, r^2= 3.3D+00 + Vector 32 Occ=0.000000D+00 E=-9.354600D-03 Symmetry=a1 + MO Center= -4.8D-17, -4.4D-16, 3.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.550835 2 Cr py 86 0.258996 2 Cr d -1 - 81 0.256469 2 Cr d -1 91 0.249453 2 Cr d -1 - 28 0.170554 1 Cr d -1 33 0.168096 1 Cr d -1 - 38 0.164695 1 Cr d -1 96 0.163261 2 Cr d -1 - - Vector 32 Occ=0.000000D+00 E=-9.354595D-03 Symmetry=a1 - MO Center= -2.3D-15, -3.8D-15, 3.2D-01, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.752622 1 Cr s 61 -0.693976 2 Cr s + 8 0.752621 1 Cr s 61 -0.693975 2 Cr s 60 -0.352170 2 Cr s 26 0.331014 1 Cr pz 92 -0.309517 2 Cr d 0 87 -0.307987 2 Cr d 0 82 -0.306407 2 Cr d 0 97 -0.306074 2 Cr d 0 44 0.287954 1 Cr d 0 39 0.248857 1 Cr d 0 Vector 33 Occ=0.000000D+00 E= 3.154492D-02 Symmetry=a1 - MO Center= -4.3D-15, -2.7D-15, -1.5D-01, r^2= 8.6D+00 + MO Center= -1.6D-15, -1.5D-15, -1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 -1.014749 2 Cr pz 26 0.844259 1 Cr pz - 8 -0.532023 1 Cr s 6 -0.170270 1 Cr s + 79 1.014749 2 Cr pz 26 -0.844259 1 Cr pz + 8 0.532023 1 Cr s 6 0.170270 1 Cr s Vector 34 Occ=0.000000D+00 E= 6.652055D-02 Symmetry=a1 - MO Center= -4.9D-13, -4.9D-13, -4.7D-01, r^2= 1.8D+01 + MO Center= -2.3D-29, -2.3D-29, -4.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 9.348399 1 Cr s 61 -8.665448 2 Cr s - 26 4.231178 1 Cr pz 79 3.626418 2 Cr pz - 60 -2.799887 2 Cr s 7 1.792919 1 Cr s - 23 0.605189 1 Cr pz 76 0.573925 2 Cr pz - 44 0.549363 1 Cr d 0 97 -0.329503 2 Cr d 0 + 8 -9.348399 1 Cr s 61 8.665447 2 Cr s + 26 -4.231178 1 Cr pz 79 -3.626417 2 Cr pz + 60 2.799887 2 Cr s 7 -1.792918 1 Cr s + 23 -0.605189 1 Cr pz 76 -0.573924 2 Cr pz + 44 -0.549363 1 Cr d 0 97 0.329503 2 Cr d 0 - Vector 35 Occ=0.000000D+00 E= 7.552732D-02 Symmetry=b1 - MO Center= 5.0D-13, 9.3D-16, -4.0D-03, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 77 2.148205 2 Cr px 24 -2.135444 1 Cr px - 98 0.541704 2 Cr d 1 45 0.479625 1 Cr d 1 - 88 0.193759 2 Cr d 1 83 0.187482 2 Cr d 1 - 35 0.180989 1 Cr d 1 30 0.175788 1 Cr d 1 - - Vector 36 Occ=0.000000D+00 E= 7.552732D-02 Symmetry=b2 - MO Center= 9.8D-16, 5.0D-13, -4.0D-03, r^2= 8.4D+00 + Vector 35 Occ=0.000000D+00 E= 7.552732D-02 Symmetry=b2 + MO Center= -3.5D-16, -1.7D-15, -4.0D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 2.148205 2 Cr py 25 -2.135444 1 Cr py @@ -4701,8 +4718,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 86 -0.193759 2 Cr d -1 81 -0.187482 2 Cr d -1 33 -0.180989 1 Cr d -1 28 -0.175788 1 Cr d -1 + Vector 36 Occ=0.000000D+00 E= 7.552732D-02 Symmetry=b1 + MO Center= -1.4D-15, 6.3D-17, -4.0D-03, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 2.148205 2 Cr px 24 -2.135444 1 Cr px + 98 0.541704 2 Cr d 1 45 0.479625 1 Cr d 1 + 88 0.193759 2 Cr d 1 83 0.187482 2 Cr d 1 + 35 0.180989 1 Cr d 1 30 0.175788 1 Cr d 1 + Vector 37 Occ=0.000000D+00 E= 8.281949D-02 Symmetry=a1 - MO Center= -2.0D-18, 1.8D-17, 5.0D-01, r^2= 1.0D+01 + MO Center= -2.5D-30, -3.1D-30, 5.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 -3.872939 2 Cr s 7 2.859418 1 Cr s @@ -4712,7 +4738,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -0.246697 1 Cr s 76 0.160453 2 Cr pz Vector 38 Occ=0.000000D+00 E= 1.682665D-01 Symmetry=a1 - MO Center= -9.8D-17, -9.2D-17, -2.4D-01, r^2= 5.7D+00 + MO Center= -3.6D-16, -2.1D-15, -2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 -0.710402 1 Cr d 2 99 -0.427670 2 Cr d 2 @@ -4720,55 +4746,55 @@ File balance: exchanges= 0 moved= 0 time= 0.0 84 0.152839 2 Cr d 2 Vector 39 Occ=0.000000D+00 E= 1.682665D-01 Symmetry=a2 - MO Center= 7.2D-16, 3.1D-15, -2.4D-01, r^2= 5.7D+00 + MO Center= -9.5D-16, -4.9D-16, -2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.710402 1 Cr d -2 95 0.427670 2 Cr d -2 90 -0.180759 2 Cr d -2 37 -0.167837 1 Cr d -2 80 -0.152839 2 Cr d -2 - Vector 40 Occ=0.000000D+00 E= 2.194715D-01 Symmetry=b2 - MO Center= -3.4D-16, 1.5D-15, -2.2D-02, r^2= 7.2D+00 + Vector 40 Occ=0.000000D+00 E= 2.194715D-01 Symmetry=b1 + MO Center= 1.2D-15, -1.4D-16, -2.2D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.929801 1 Cr d 1 98 0.653823 2 Cr d 1 + 77 -0.534703 2 Cr px 21 0.176125 1 Cr px + 93 -0.164998 2 Cr d 1 + + Vector 41 Occ=0.000000D+00 E= 2.194715D-01 Symmetry=b2 + MO Center= -7.8D-17, 1.6D-15, -2.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -0.929801 1 Cr d -1 96 0.653823 2 Cr d -1 78 0.534703 2 Cr py 22 -0.176125 1 Cr py 91 -0.164998 2 Cr d -1 - Vector 41 Occ=0.000000D+00 E= 2.194715D-01 Symmetry=b1 - MO Center= 2.0D-15, 2.1D-16, -2.2D-02, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.929801 1 Cr d 1 98 -0.653823 2 Cr d 1 - 77 0.534703 2 Cr px 21 -0.176125 1 Cr px - 93 0.164998 2 Cr d 1 - Vector 42 Occ=0.000000D+00 E= 2.325684D-01 Symmetry=a1 - MO Center= 1.5D-15, 2.3D-15, -2.0D-02, r^2= 7.5D+00 + MO Center= 2.2D-15, 1.7D-15, -2.0D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -1.217326 2 Cr s 60 1.103259 2 Cr s + 61 -1.217327 2 Cr s 60 1.103258 2 Cr s 8 1.052075 1 Cr s 44 -1.044320 1 Cr d 0 - 97 0.784381 2 Cr d 0 7 -0.779387 1 Cr s - 79 0.678103 2 Cr pz 76 -0.561225 2 Cr pz - 23 -0.538224 1 Cr pz 26 0.271926 1 Cr pz + 97 0.784381 2 Cr d 0 7 -0.779386 1 Cr s + 79 0.678104 2 Cr pz 76 -0.561225 2 Cr pz + 23 -0.538224 1 Cr pz 26 0.271927 1 Cr pz Vector 43 Occ=0.000000D+00 E= 2.483118D-01 Symmetry=a1 - MO Center= 1.6D-15, 2.7D-15, 2.4D-01, r^2= 7.2D+00 + MO Center= 2.2D-15, 1.1D-15, 2.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 -1.251407 2 Cr d 2 46 1.120449 1 Cr d 2 - 94 0.181221 2 Cr d 2 + 99 1.251407 2 Cr d 2 46 -1.120449 1 Cr d 2 + 94 -0.181221 2 Cr d 2 Vector 44 Occ=0.000000D+00 E= 2.483119D-01 Symmetry=a2 - MO Center= -4.2D-15, 2.1D-15, 2.4D-01, r^2= 7.2D+00 + MO Center= 3.6D-16, 7.3D-15, 2.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.251407 2 Cr d -2 42 -1.120449 1 Cr d -2 90 -0.181221 2 Cr d -2 Vector 45 Occ=0.000000D+00 E= 2.787399D-01 Symmetry=b1 - MO Center= -1.5D-15, -2.3D-15, -5.4D-01, r^2= 8.8D+00 + MO Center= -3.4D-15, -6.0D-15, -5.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 -3.913433 1 Cr px 77 3.531396 2 Cr px @@ -4777,54 +4803,54 @@ File balance: exchanges= 0 moved= 0 time= 0.0 18 -0.209895 1 Cr px 93 -0.178969 2 Cr d 1 Vector 46 Occ=0.000000D+00 E= 2.787399D-01 Symmetry=b2 - MO Center= 3.5D-15, -7.8D-15, -5.4D-01, r^2= 8.8D+00 + MO Center= 7.2D-16, -3.6D-15, -5.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -3.913433 1 Cr py 78 3.531396 2 Cr py - 43 -2.139872 1 Cr d -1 96 -1.947658 2 Cr d -1 - 22 0.408285 1 Cr py 75 0.248022 2 Cr py - 19 -0.209895 1 Cr py 91 0.178969 2 Cr d -1 + 25 3.913433 1 Cr py 78 -3.531396 2 Cr py + 43 2.139872 1 Cr d -1 96 1.947658 2 Cr d -1 + 22 -0.408285 1 Cr py 75 -0.248022 2 Cr py + 19 0.209895 1 Cr py 91 -0.178969 2 Cr d -1 - Vector 47 Occ=0.000000D+00 E= 3.038833D-01 Symmetry=b1 - MO Center= -1.3D-15, -3.0D-15, 5.6D-01, r^2= 5.6D+00 + Vector 47 Occ=0.000000D+00 E= 3.038834D-01 Symmetry=b1 + MO Center= 2.0D-16, -4.9D-16, 5.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 -1.831874 2 Cr px 98 -1.158745 2 Cr d 1 - 21 1.056936 1 Cr px 74 0.925162 2 Cr px - 24 0.775189 1 Cr px 45 -0.380269 1 Cr d 1 - 71 -0.324766 2 Cr px 18 -0.280262 1 Cr px + 77 1.831874 2 Cr px 98 1.158745 2 Cr d 1 + 21 -1.056936 1 Cr px 74 -0.925162 2 Cr px + 24 -0.775189 1 Cr px 45 0.380269 1 Cr d 1 + 71 0.324766 2 Cr px 18 0.280262 1 Cr px - Vector 48 Occ=0.000000D+00 E= 3.038833D-01 Symmetry=b2 - MO Center= 5.2D-16, -1.7D-16, 5.6D-01, r^2= 5.6D+00 + Vector 48 Occ=0.000000D+00 E= 3.038834D-01 Symmetry=b2 + MO Center= 1.4D-16, 3.1D-15, 5.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.831874 2 Cr py 96 -1.158745 2 Cr d -1 - 22 -1.056936 1 Cr py 75 -0.925162 2 Cr py - 25 -0.775189 1 Cr py 43 -0.380269 1 Cr d -1 - 72 0.324766 2 Cr py 19 0.280262 1 Cr py + 78 -1.831874 2 Cr py 96 1.158745 2 Cr d -1 + 22 1.056936 1 Cr py 75 0.925162 2 Cr py + 25 0.775189 1 Cr py 43 0.380269 1 Cr d -1 + 72 -0.324766 2 Cr py 19 -0.280262 1 Cr py Vector 49 Occ=0.000000D+00 E= 3.046777D-01 Symmetry=a1 - MO Center= 4.3D-30, -1.3D-29, -6.3D-01, r^2= 9.5D+00 + MO Center= 4.3D-16, -2.4D-16, -6.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -5.876691 2 Cr s 26 5.741123 1 Cr pz - 8 5.176835 1 Cr s 44 2.497340 1 Cr d 0 - 61 -2.481032 2 Cr s 97 1.568112 2 Cr d 0 - 76 1.076484 2 Cr pz 79 -0.725667 2 Cr pz - 7 0.422188 1 Cr s 6 -0.303989 1 Cr s + 60 5.876689 2 Cr s 26 -5.741122 1 Cr pz + 8 -5.176833 1 Cr s 44 -2.497340 1 Cr d 0 + 61 2.481030 2 Cr s 97 -1.568112 2 Cr d 0 + 76 -1.076484 2 Cr pz 79 0.725668 2 Cr pz + 7 -0.422186 1 Cr s 6 0.303989 1 Cr s Vector 50 Occ=0.000000D+00 E= 3.217114D-01 Symmetry=a1 - MO Center= -3.1D-29, -8.2D-30, 7.0D-01, r^2= 1.2D+01 + MO Center= -2.3D-29, -5.6D-30, 7.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 11.311002 2 Cr s 7 -10.557803 1 Cr s - 8 -10.457390 1 Cr s 60 8.811415 2 Cr s - 79 -8.345857 2 Cr pz 26 -6.179617 1 Cr pz - 97 2.205422 2 Cr d 0 23 -1.686302 1 Cr pz - 76 -1.227905 2 Cr pz 44 -0.844736 1 Cr d 0 + 61 -11.311002 2 Cr s 7 10.557802 1 Cr s + 8 10.457390 1 Cr s 60 -8.811415 2 Cr s + 79 8.345856 2 Cr pz 26 6.179618 1 Cr pz + 97 -2.205422 2 Cr d 0 23 1.686301 1 Cr pz + 76 1.227905 2 Cr pz 44 0.844736 1 Cr d 0 Vector 51 Occ=0.000000D+00 E= 3.749186D-01 Symmetry=a1 - MO Center= -4.1D-16, -4.1D-16, 4.4D-02, r^2= 5.5D+00 + MO Center= -2.0D-16, 2.7D-16, 4.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 -1.740607 2 Cr s 7 -1.605773 1 Cr s @@ -4834,7 +4860,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 0.804476 1 Cr pz 76 -0.724332 2 Cr pz Vector 52 Occ=0.000000D+00 E= 5.126078D-01 Symmetry=b1 - MO Center= 1.4D-16, 1.5D-16, 6.4D-02, r^2= 5.3D+00 + MO Center= -8.6D-16, -5.8D-17, 6.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.981901 1 Cr px 77 -1.924099 2 Cr px @@ -4846,62 +4872,69 @@ File balance: exchanges= 0 moved= 0 time= 0.0 DFT Final Beta Molecular Orbital Analysis ----------------------------------------- + Vector 14 Occ=1.000000D+00 E=-1.699975D+00 Symmetry=b2 + MO Center= 1.7D-32, -2.8D-18, 7.9D-01, r^2= 4.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.774051 2 Cr py 66 -0.356280 2 Cr py + 69 0.319872 2 Cr py + Vector 15 Occ=1.000000D+00 E=-1.699975D+00 Symmetry=b1 - MO Center= -8.6D-16, -4.2D-30, 7.9D-01, r^2= 4.0D-01 + MO Center= -2.9D-18, 1.9D-32, 7.9D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.774051 2 Cr px 65 -0.356280 2 Cr px 68 0.319872 2 Cr px - Vector 16 Occ=1.000000D+00 E=-1.612987D+00 Symmetry=b2 - MO Center= 4.6D-31, 8.2D-17, -7.9D-01, r^2= 4.1D-01 + Vector 16 Occ=1.000000D+00 E=-1.612987D+00 Symmetry=b1 + MO Center= -7.5D-19, 4.9D-34, -7.9D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.775458 1 Cr py 13 -0.355408 1 Cr py - 16 0.319134 1 Cr py 72 -0.151175 2 Cr py + 18 -0.775458 1 Cr px 12 0.355408 1 Cr px + 15 -0.319134 1 Cr px 71 0.151174 2 Cr px - Vector 17 Occ=1.000000D+00 E=-1.612987D+00 Symmetry=b1 - MO Center= 8.4D-17, 1.5D-31, -7.9D-01, r^2= 4.1D-01 + Vector 17 Occ=1.000000D+00 E=-1.612987D+00 Symmetry=b2 + MO Center= 5.0D-33, -7.3D-19, -7.9D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.775458 1 Cr px 12 -0.355408 1 Cr px - 15 0.319134 1 Cr px 71 -0.151175 2 Cr px + 19 -0.775458 1 Cr py 13 0.355408 1 Cr py + 16 -0.319134 1 Cr py 72 0.151174 2 Cr py Vector 18 Occ=1.000000D+00 E=-1.584620D+00 Symmetry=a1 - MO Center= -2.5D-16, -2.4D-16, -2.4D-01, r^2= 1.0D+00 + MO Center= -2.4D-16, -2.2D-16, -2.4D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -0.649018 1 Cr pz 73 -0.500642 2 Cr pz - 14 0.296939 1 Cr pz 17 -0.268378 1 Cr pz - 67 0.229059 2 Cr pz 70 -0.208778 2 Cr pz + 20 0.649018 1 Cr pz 73 0.500642 2 Cr pz + 14 -0.296939 1 Cr pz 17 0.268378 1 Cr pz + 67 -0.229059 2 Cr pz 70 0.208778 2 Cr pz - Vector 19 Occ=1.000000D+00 E=-2.110936D-01 Symmetry=b1 - MO Center= -6.5D-17, 1.7D-31, 2.2D-01, r^2= 1.3D+00 + Vector 19 Occ=1.000000D+00 E=-2.110936D-01 Symmetry=b2 + MO Center= -3.5D-32, 2.3D-16, 2.2D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.319101 2 Cr d -1 81 0.307676 2 Cr d -1 + 91 0.286091 2 Cr d -1 33 -0.232954 1 Cr d -1 + 28 -0.222277 1 Cr d -1 38 -0.209625 1 Cr d -1 + + Vector 20 Occ=1.000000D+00 E=-2.110936D-01 Symmetry=b1 + MO Center= 2.3D-16, -3.3D-32, 2.2D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 -0.319101 2 Cr d 1 83 -0.307676 2 Cr d 1 93 -0.286091 2 Cr d 1 35 0.232954 1 Cr d 1 30 0.222277 1 Cr d 1 40 0.209625 1 Cr d 1 - Vector 20 Occ=1.000000D+00 E=-2.110936D-01 Symmetry=b2 - MO Center= 5.2D-32, 1.1D-16, 2.2D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 86 -0.319101 2 Cr d -1 81 -0.307676 2 Cr d -1 - 91 -0.286091 2 Cr d -1 33 0.232954 1 Cr d -1 - 28 0.222277 1 Cr d -1 38 0.209625 1 Cr d -1 - Vector 21 Occ=1.000000D+00 E=-2.039236D-01 Symmetry=a1 - MO Center= -7.0D-15, -1.0D-14, 2.4D-01, r^2= 1.6D+00 + MO Center= -3.9D-16, -3.7D-16, 2.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 -0.321928 2 Cr d 0 82 -0.305343 2 Cr d 0 - 92 -0.263011 2 Cr d 0 34 -0.236593 1 Cr d 0 - 29 -0.220388 1 Cr d 0 60 0.192835 2 Cr s - 39 -0.185494 1 Cr d 0 + 87 0.321928 2 Cr d 0 82 0.305343 2 Cr d 0 + 92 0.263011 2 Cr d 0 34 0.236593 1 Cr d 0 + 29 0.220388 1 Cr d 0 60 -0.192835 2 Cr s + 39 0.185494 1 Cr d 0 Vector 22 Occ=1.000000D+00 E=-1.566942D-01 Symmetry=a1 - MO Center= 6.2D-14, 1.5D-13, 3.6D-01, r^2= 4.4D+00 + MO Center= 1.5D-16, 1.4D-16, 3.6D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.437919 2 Cr s 61 0.386793 2 Cr s @@ -4910,70 +4943,70 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.176616 1 Cr s 8 0.173723 1 Cr s Vector 23 Occ=1.000000D+00 E=-1.540291D-01 Symmetry=a1 - MO Center= 1.2D-14, -3.4D-14, 6.2D-01, r^2= 1.2D+00 + MO Center= -1.2D-17, -6.3D-16, 6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.379643 2 Cr d 2 84 0.373022 2 Cr d 2 - 94 0.345584 2 Cr d 2 99 0.160988 2 Cr d 2 + 89 -0.379643 2 Cr d 2 84 -0.373022 2 Cr d 2 + 94 -0.345584 2 Cr d 2 99 -0.160988 2 Cr d 2 Vector 24 Occ=1.000000D+00 E=-1.540290D-01 Symmetry=a2 - MO Center= 1.1D-14, 6.8D-15, 6.2D-01, r^2= 1.2D+00 + MO Center= -5.5D-16, 5.0D-16, 6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 -0.379643 2 Cr d -2 80 -0.373022 2 Cr d -2 - 90 -0.345584 2 Cr d -2 95 -0.160988 2 Cr d -2 + 85 0.379643 2 Cr d -2 80 0.373022 2 Cr d -2 + 90 0.345584 2 Cr d -2 95 0.160988 2 Cr d -2 Vector 25 Occ=0.000000D+00 E=-8.018257D-02 Symmetry=a1 - MO Center= 1.2D-15, 4.2D-16, -2.7D-01, r^2= 7.6D+00 + MO Center= 7.0D-16, 7.8D-16, -2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.422959 1 Cr s 61 1.292382 2 Cr s 60 0.587651 2 Cr s 7 -0.574854 1 Cr s 6 0.209968 1 Cr s 26 -0.164896 1 Cr pz - Vector 26 Occ=0.000000D+00 E=-5.585553D-02 Symmetry=a1 - MO Center= -8.0D-15, -9.4D-16, -6.2D-01, r^2= 1.2D+00 + Vector 26 Occ=0.000000D+00 E=-5.585552D-02 Symmetry=a1 + MO Center= 3.5D-15, -1.1D-15, -6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.377287 1 Cr d 2 31 0.370837 1 Cr d 2 41 0.350934 1 Cr d 2 46 0.248736 1 Cr d 2 89 -0.178590 2 Cr d 2 84 -0.175878 2 Cr d 2 - Vector 27 Occ=0.000000D+00 E=-5.585544D-02 Symmetry=a2 - MO Center= 1.6D-14, -1.7D-14, -6.2D-01, r^2= 1.2D+00 + Vector 27 Occ=0.000000D+00 E=-5.585543D-02 Symmetry=a2 + MO Center= -2.2D-15, 4.3D-15, -6.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 -0.377287 1 Cr d -2 27 -0.370837 1 Cr d -2 37 -0.350934 1 Cr d -2 42 -0.248736 1 Cr d -2 85 0.178590 2 Cr d -2 80 0.175878 2 Cr d -2 - Vector 28 Occ=0.000000D+00 E=-4.926622D-02 Symmetry=b2 - MO Center= -1.2D-14, -1.0D-13, 7.6D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 78 -0.602990 2 Cr py 72 0.182572 2 Cr py - 75 -0.174179 2 Cr py 25 -0.171367 1 Cr py - 86 -0.155665 2 Cr d -1 81 -0.154105 2 Cr d -1 - - Vector 29 Occ=0.000000D+00 E=-4.926622D-02 Symmetry=b1 - MO Center= -8.0D-14, 6.7D-15, 7.6D-01, r^2= 4.5D+00 + Vector 28 Occ=0.000000D+00 E=-4.926622D-02 Symmetry=b1 + MO Center= 5.1D-15, -7.9D-15, 7.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 -0.602990 2 Cr px 71 0.182572 2 Cr px 74 -0.174179 2 Cr px 24 -0.171367 1 Cr px 88 0.155665 2 Cr d 1 83 0.154105 2 Cr d 1 - Vector 30 Occ=0.000000D+00 E=-3.279093D-02 Symmetry=b2 - MO Center= -1.7D-14, -3.1D-15, -9.1D-01, r^2= 3.3D+00 + Vector 29 Occ=0.000000D+00 E=-4.926622D-02 Symmetry=b2 + MO Center= -8.2D-16, -2.9D-15, 7.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -0.550835 1 Cr py 33 0.258996 1 Cr d -1 - 28 0.256469 1 Cr d -1 38 0.249453 1 Cr d -1 - 81 0.170553 2 Cr d -1 86 0.168095 2 Cr d -1 - 91 0.164695 2 Cr d -1 43 0.163261 1 Cr d -1 + 78 -0.602990 2 Cr py 72 0.182572 2 Cr py + 75 -0.174179 2 Cr py 25 -0.171367 1 Cr py + 86 -0.155665 2 Cr d -1 81 -0.154105 2 Cr d -1 + + Vector 30 Occ=0.000000D+00 E=-3.279093D-02 Symmetry=b2 + MO Center= 3.0D-15, 4.3D-15, -9.1D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.550835 1 Cr py 33 -0.258996 1 Cr d -1 + 28 -0.256469 1 Cr d -1 38 -0.249453 1 Cr d -1 + 81 -0.170553 2 Cr d -1 86 -0.168095 2 Cr d -1 + 91 -0.164695 2 Cr d -1 43 -0.163261 1 Cr d -1 Vector 31 Occ=0.000000D+00 E=-3.279093D-02 Symmetry=b1 - MO Center= 1.1D-14, 1.2D-14, -9.1D-01, r^2= 3.3D+00 + MO Center= -7.9D-15, 3.1D-15, -9.1D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.550835 1 Cr px 35 0.258996 1 Cr d 1 @@ -4981,71 +5014,71 @@ File balance: exchanges= 0 moved= 0 time= 0.0 83 0.170553 2 Cr d 1 88 0.168095 2 Cr d 1 93 0.164695 2 Cr d 1 45 0.163261 1 Cr d 1 - Vector 32 Occ=0.000000D+00 E=-9.354508D-03 Symmetry=a1 - MO Center= -4.8D-15, 3.2D-15, -3.2D-01, r^2= 2.5D+00 + Vector 32 Occ=0.000000D+00 E=-9.354514D-03 Symmetry=a1 + MO Center= -3.2D-17, -1.5D-16, -3.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.752625 2 Cr s 8 -0.693977 1 Cr s - 7 -0.352172 1 Cr s 79 -0.331014 2 Cr pz - 39 -0.309517 1 Cr d 0 34 -0.307988 1 Cr d 0 - 29 -0.306408 1 Cr d 0 44 -0.306074 1 Cr d 0 - 97 0.287954 2 Cr d 0 92 0.248857 2 Cr d 0 + 61 -0.752624 2 Cr s 8 0.693977 1 Cr s + 7 0.352171 1 Cr s 79 0.331014 2 Cr pz + 39 0.309517 1 Cr d 0 34 0.307988 1 Cr d 0 + 29 0.306408 1 Cr d 0 44 0.306074 1 Cr d 0 + 97 -0.287954 2 Cr d 0 92 -0.248857 2 Cr d 0 Vector 33 Occ=0.000000D+00 E= 3.154490D-02 Symmetry=a1 - MO Center= -7.7D-29, 3.4D-29, 1.5D-01, r^2= 8.6D+00 + MO Center= -1.5D-15, -1.5D-15, 1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 1.014747 1 Cr pz 79 -0.844260 2 Cr pz - 61 -0.532019 2 Cr s 59 -0.170271 2 Cr s + 26 -1.014747 1 Cr pz 79 0.844260 2 Cr pz + 61 0.532019 2 Cr s 59 0.170271 2 Cr s Vector 34 Occ=0.000000D+00 E= 6.652048D-02 Symmetry=a1 - MO Center= 5.3D-28, 7.0D-29, 4.7D-01, r^2= 1.8D+01 + MO Center= 3.1D-15, 3.2D-15, 4.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 9.348389 2 Cr s 8 -8.665415 1 Cr s - 79 -4.231176 2 Cr pz 26 -3.626400 1 Cr pz - 7 -2.799896 1 Cr s 60 1.792897 2 Cr s - 76 -0.605188 2 Cr pz 23 -0.573923 1 Cr pz - 97 0.549365 2 Cr d 0 44 -0.329499 1 Cr d 0 + 61 -9.348388 2 Cr s 8 8.665415 1 Cr s + 79 4.231176 2 Cr pz 26 3.626399 1 Cr pz + 7 2.799896 1 Cr s 60 -1.792896 2 Cr s + 76 0.605188 2 Cr pz 23 0.573922 1 Cr pz + 97 -0.549364 2 Cr d 0 44 0.329499 1 Cr d 0 - Vector 35 Occ=0.000000D+00 E= 7.552732D-02 Symmetry=b1 - MO Center= 1.2D-14, -8.1D-15, 4.0D-03, r^2= 8.4D+00 + Vector 35 Occ=0.000000D+00 E= 7.552732D-02 Symmetry=b2 + MO Center= 5.9D-17, -6.0D-15, 4.0D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -2.148205 1 Cr px 77 2.135444 2 Cr px - 45 0.541705 1 Cr d 1 98 0.479624 2 Cr d 1 - 35 0.193759 1 Cr d 1 30 0.187482 1 Cr d 1 - 88 0.180989 2 Cr d 1 83 0.175788 2 Cr d 1 + 25 -2.148205 1 Cr py 78 2.135444 2 Cr py + 43 -0.541705 1 Cr d -1 96 -0.479624 2 Cr d -1 + 33 -0.193759 1 Cr d -1 28 -0.187482 1 Cr d -1 + 86 -0.180989 2 Cr d -1 81 -0.175788 2 Cr d -1 - Vector 36 Occ=0.000000D+00 E= 7.552732D-02 Symmetry=b2 - MO Center= 7.9D-16, -2.7D-15, 4.0D-03, r^2= 8.4D+00 + Vector 36 Occ=0.000000D+00 E= 7.552732D-02 Symmetry=b1 + MO Center= -6.8D-15, -5.2D-16, 4.0D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 2.148205 1 Cr py 78 -2.135444 2 Cr py - 43 0.541705 1 Cr d -1 96 0.479624 2 Cr d -1 - 33 0.193759 1 Cr d -1 28 0.187482 1 Cr d -1 - 86 0.180989 2 Cr d -1 81 0.175788 2 Cr d -1 + 24 2.148205 1 Cr px 77 -2.135444 2 Cr px + 45 -0.541705 1 Cr d 1 98 -0.479624 2 Cr d 1 + 35 -0.193759 1 Cr d 1 30 -0.187482 1 Cr d 1 + 88 -0.180989 2 Cr d 1 83 -0.175788 2 Cr d 1 Vector 37 Occ=0.000000D+00 E= 8.281956D-02 Symmetry=a1 - MO Center= -1.7D-29, -1.1D-29, -5.0D-01, r^2= 1.0D+01 + MO Center= -6.1D-30, -5.9D-30, -5.0D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -3.873015 1 Cr s 60 2.859438 2 Cr s - 26 -2.318707 1 Cr pz 7 1.418543 1 Cr s - 61 1.025384 2 Cr s 44 -0.637269 1 Cr d 0 - 97 -0.339107 2 Cr d 0 6 -0.273328 1 Cr s - 59 -0.246696 2 Cr s 23 -0.160458 1 Cr pz + 8 3.873015 1 Cr s 60 -2.859438 2 Cr s + 26 2.318707 1 Cr pz 7 -1.418543 1 Cr s + 61 -1.025385 2 Cr s 44 0.637269 1 Cr d 0 + 97 0.339107 2 Cr d 0 6 0.273328 1 Cr s + 59 0.246696 2 Cr s 23 0.160458 1 Cr pz Vector 38 Occ=0.000000D+00 E= 1.682664D-01 Symmetry=a1 - MO Center= -8.2D-16, -7.4D-16, 2.4D-01, r^2= 5.7D+00 + MO Center= 6.8D-16, 2.0D-15, 2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 -0.710405 2 Cr d 2 46 -0.427667 1 Cr d 2 - 41 0.180759 1 Cr d 2 94 0.167837 2 Cr d 2 - 31 0.152839 1 Cr d 2 + 99 0.710405 2 Cr d 2 46 0.427667 1 Cr d 2 + 41 -0.180759 1 Cr d 2 94 -0.167837 2 Cr d 2 + 31 -0.152839 1 Cr d 2 Vector 39 Occ=0.000000D+00 E= 1.682664D-01 Symmetry=a2 - MO Center= -3.7D-15, 3.6D-15, 2.4D-01, r^2= 5.7D+00 + MO Center= -1.1D-15, -1.0D-15, 2.4D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.710405 2 Cr d -2 42 0.427667 1 Cr d -2 @@ -5053,7 +5086,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 27 -0.152839 1 Cr d -2 Vector 40 Occ=0.000000D+00 E= 2.194715D-01 Symmetry=b1 - MO Center= 4.8D-17, -1.4D-16, 2.2D-02, r^2= 7.2D+00 + MO Center= 1.4D-15, 6.3D-17, 2.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -0.929806 2 Cr d 1 45 0.653818 1 Cr d 1 @@ -5061,7 +5094,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 -0.164998 1 Cr d 1 Vector 41 Occ=0.000000D+00 E= 2.194715D-01 Symmetry=b2 - MO Center= -1.1D-16, -4.9D-16, 2.2D-02, r^2= 7.2D+00 + MO Center= -3.2D-16, 1.4D-15, 2.2D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 -0.929806 2 Cr d -1 43 0.653818 1 Cr d -1 @@ -5069,58 +5102,58 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.164998 1 Cr d -1 Vector 42 Occ=0.000000D+00 E= 2.325684D-01 Symmetry=a1 - MO Center= 1.8D-15, 2.0D-15, 2.0D-02, r^2= 7.5D+00 + MO Center= 1.9D-15, 2.1D-15, 2.0D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.217326 1 Cr s 7 1.103268 1 Cr s - 61 1.052068 2 Cr s 97 -1.044325 2 Cr d 0 - 44 0.784377 1 Cr d 0 60 -0.779383 2 Cr s - 26 -0.678108 1 Cr pz 23 0.561225 1 Cr pz - 76 0.538224 2 Cr pz 79 -0.271917 2 Cr pz + 8 1.217327 1 Cr s 7 -1.103267 1 Cr s + 61 -1.052069 2 Cr s 97 1.044325 2 Cr d 0 + 44 -0.784377 1 Cr d 0 60 0.779382 2 Cr s + 26 0.678109 1 Cr pz 23 -0.561225 1 Cr pz + 76 -0.538224 2 Cr pz 79 0.271917 2 Cr pz Vector 43 Occ=0.000000D+00 E= 2.483119D-01 Symmetry=a1 - MO Center= 1.9D-15, 1.3D-15, -2.4D-01, r^2= 7.2D+00 + MO Center= 1.4D-15, 4.3D-15, -2.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 -1.251408 1 Cr d 2 99 1.120447 2 Cr d 2 41 0.181221 1 Cr d 2 Vector 44 Occ=0.000000D+00 E= 2.483119D-01 Symmetry=a2 - MO Center= 2.7D-15, 1.9D-15, -2.4D-01, r^2= 7.2D+00 + MO Center= 1.9D-15, 1.8D-15, -2.4D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -1.251408 1 Cr d -2 95 1.120447 2 Cr d -2 - 37 0.181221 1 Cr d -2 + 42 1.251408 1 Cr d -2 95 -1.120447 2 Cr d -2 + 37 -0.181221 1 Cr d -2 Vector 45 Occ=0.000000D+00 E= 2.787397D-01 Symmetry=b1 - MO Center= -2.5D-15, -1.8D-15, 5.4D-01, r^2= 8.8D+00 + MO Center= -2.4D-15, -1.4D-15, 5.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 3.913427 2 Cr px 24 -3.531381 1 Cr px 98 2.139867 2 Cr d 1 45 1.947651 1 Cr d 1 - 74 -0.408293 2 Cr px 21 -0.248029 1 Cr px + 74 -0.408294 2 Cr px 21 -0.248029 1 Cr px 71 0.209897 2 Cr px 40 -0.178969 1 Cr d 1 Vector 46 Occ=0.000000D+00 E= 2.787397D-01 Symmetry=b2 - MO Center= -1.9D-15, -3.6D-15, 5.4D-01, r^2= 8.8D+00 + MO Center= -1.3D-15, -3.3D-15, 5.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 3.913427 2 Cr py 25 -3.531381 1 Cr py - 96 -2.139867 2 Cr d -1 43 -1.947651 1 Cr d -1 - 75 -0.408293 2 Cr py 22 -0.248029 1 Cr py - 72 0.209897 2 Cr py 38 0.178969 1 Cr d -1 + 78 -3.913427 2 Cr py 25 3.531381 1 Cr py + 96 2.139867 2 Cr d -1 43 1.947651 1 Cr d -1 + 75 0.408294 2 Cr py 22 0.248029 1 Cr py + 72 -0.209897 2 Cr py 38 -0.178969 1 Cr d -1 Vector 47 Occ=0.000000D+00 E= 3.038835D-01 Symmetry=b1 - MO Center= -3.0D-16, -3.3D-15, -5.6D-01, r^2= 5.6D+00 + MO Center= 6.8D-16, 8.6D-16, -5.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 1.831900 1 Cr px 45 -1.158761 1 Cr d 1 - 74 -1.056934 2 Cr px 21 -0.925159 1 Cr px - 77 -0.775219 2 Cr px 98 -0.380285 2 Cr d 1 - 18 0.324766 1 Cr px 71 0.280261 2 Cr px + 24 -1.831900 1 Cr px 45 1.158761 1 Cr d 1 + 74 1.056934 2 Cr px 21 0.925159 1 Cr px + 77 0.775219 2 Cr px 98 0.380285 2 Cr d 1 + 18 -0.324766 1 Cr px 71 -0.280261 2 Cr px Vector 48 Occ=0.000000D+00 E= 3.038835D-01 Symmetry=b2 - MO Center= 3.2D-15, 1.5D-15, -5.6D-01, r^2= 5.6D+00 + MO Center= 1.1D-15, -2.8D-15, -5.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.831900 1 Cr py 43 1.158761 1 Cr d -1 @@ -5129,43 +5162,43 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 0.324766 1 Cr py 72 0.280261 2 Cr py Vector 49 Occ=0.000000D+00 E= 3.046775D-01 Symmetry=a1 - MO Center= 6.6D-17, 1.2D-16, 6.3D-01, r^2= 9.5D+00 + MO Center= -2.7D-16, 4.8D-16, 6.3D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 5.876800 1 Cr s 79 5.741204 2 Cr pz - 61 -5.176974 2 Cr s 97 -2.497349 2 Cr d 0 - 8 2.481182 1 Cr s 44 -1.568085 1 Cr d 0 - 23 1.076499 1 Cr pz 26 -0.725558 1 Cr pz - 60 -0.422321 2 Cr s 59 0.303994 2 Cr s + 7 5.876798 1 Cr s 79 5.741202 2 Cr pz + 61 -5.176973 2 Cr s 97 -2.497349 2 Cr d 0 + 8 2.481180 1 Cr s 44 -1.568085 1 Cr d 0 + 23 1.076499 1 Cr pz 26 -0.725559 1 Cr pz + 60 -0.422319 2 Cr s 59 0.303994 2 Cr s Vector 50 Occ=0.000000D+00 E= 3.217116D-01 Symmetry=a1 - MO Center= 9.7D-30, 1.0D-29, -7.0D-01, r^2= 1.2D+01 + MO Center= -2.3D-29, -5.1D-30, -7.0D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 11.310969 1 Cr s 60 -10.557799 2 Cr s + 8 11.310968 1 Cr s 60 -10.557798 2 Cr s 61 -10.457322 2 Cr s 7 8.811340 1 Cr s - 26 8.345866 1 Cr pz 79 6.179542 2 Cr pz - 44 2.205444 1 Cr d 0 76 1.686305 2 Cr pz - 23 1.227893 1 Cr pz 97 -0.844703 2 Cr d 0 + 26 8.345865 1 Cr pz 79 6.179543 2 Cr pz + 44 2.205444 1 Cr d 0 76 1.686304 2 Cr pz + 23 1.227892 1 Cr pz 97 -0.844703 2 Cr d 0 Vector 51 Occ=0.000000D+00 E= 3.749186D-01 Symmetry=a1 - MO Center= -4.1D-16, -4.1D-16, -4.4D-02, r^2= 5.5D+00 + MO Center= -3.3D-16, -4.5D-16, -4.4D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.740624 1 Cr s 60 1.605756 2 Cr s 44 -1.376973 1 Cr d 0 97 -1.356187 2 Cr d 0 26 -1.056297 1 Cr pz 79 1.049401 2 Cr pz - 8 -1.008418 1 Cr s 61 -0.942197 2 Cr s + 8 -1.008419 1 Cr s 61 -0.942197 2 Cr s 76 0.804479 2 Cr pz 23 -0.724329 1 Cr pz Vector 52 Occ=0.000000D+00 E= 5.126078D-01 Symmetry=b1 - MO Center= -1.5D-16, -1.2D-16, -6.4D-02, r^2= 5.3D+00 + MO Center= -4.4D-16, -2.1D-16, -6.4D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 -1.981901 2 Cr px 24 1.924098 1 Cr px - 98 -1.880056 2 Cr d 1 45 -1.875758 1 Cr d 1 - 21 1.836506 1 Cr px 74 -1.719260 2 Cr px - 18 -0.385180 1 Cr px 71 0.337141 2 Cr px + 77 1.981901 2 Cr px 24 -1.924098 1 Cr px + 98 1.880056 2 Cr d 1 45 1.875758 1 Cr d 1 + 21 -1.836506 1 Cr px 74 1.719260 2 Cr px + 18 0.385180 1 Cr px 71 -0.337141 2 Cr px alpha - beta orbital overlaps @@ -5173,12 +5206,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 alpha 1 2 3 4 5 6 7 8 9 10 - beta 2 1 4 3 9 10 8 7 5 6 + beta 2 1 4 3 10 9 8 7 5 6 overlap 0.962 0.962 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 13 17 16 15 14 18 20 19 + beta 12 11 13 16 17 14 15 18 19 20 overlap 0.774 0.774 0.960 0.934 0.934 0.934 0.934 0.960 0.966 0.966 @@ -5188,37 +5221,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 alpha 31 32 33 34 35 36 37 38 39 40 - beta 28 32 33 34 35 36 37 38 39 41 + beta 28 32 33 34 35 36 37 38 39 40 overlap 0.921 0.954 0.989 0.879 0.992 0.992 0.877 0.968 0.968 0.993 alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 44 45 46 47 48 49 50 + beta 41 42 43 44 45 46 47 48 49 50 overlap 0.993 0.991 0.973 0.973 0.803 0.803 0.801 0.801 0.785 0.789 alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 52 53 54 55 56 58 57 59 60 + beta 51 52 53 54 55 56 57 58 59 60 overlap 0.998 0.993 0.993 0.998 0.943 0.943 0.989 0.989 0.943 0.943 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 68 69 70 + beta 61 62 63 64 65 66 67 68 69 71 overlap 0.845 0.989 0.989 0.845 0.997 0.997 0.999 0.999 0.999 0.907 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 75 76 77 78 79 80 + beta 70 72 73 74 75 76 77 78 79 80 overlap 0.907 0.907 0.907 0.994 0.997 0.997 0.994 0.999 0.999 0.999 alpha 81 82 83 84 85 86 87 88 89 90 - beta 82 81 83 85 84 90 91 89 88 86 + beta 81 82 83 84 85 90 91 89 88 86 overlap 0.857 0.857 0.991 0.853 0.853 0.793 0.793 0.894 0.894 0.793 alpha 91 92 93 94 95 96 97 98 99 100 - beta 87 92 93 94 95 96 97 98 99 100 + beta 87 92 93 94 95 96 97 98 100 99 overlap 0.793 0.898 0.898 0.990 0.985 0.985 0.996 0.996 0.997 0.997 @@ -5238,8 +5271,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 266.547627350065 0.000000000000 0.000000000000 - 0.000000000000 266.547627350065 0.000000000000 + 266.547642864337 0.000000000000 0.000000000000 + 0.000000000000 266.547642864337 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Multipole analysis of the density @@ -5251,17 +5284,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.000046 4.293991 -4.294036 0.000000 + 1 0 0 1 -0.000046 4.293991 -4.294037 0.000000 2 2 0 0 -25.224640 -12.612322 -12.612318 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -25.224640 -12.612322 -12.612318 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -22.076532 -72.619713 -72.619728 123.162909 + 2 0 0 2 -22.076532 -72.619717 -72.619731 123.162916 - Parallel integral file used 70 records with 0 large values + Parallel integral file used 71 records with 0 large values @@ -5289,14 +5322,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 19.93 | + | CPU | 0.01 | 7.23 | ---------------------------------------- - | WALL | 0.03 | 19.93 | + | WALL | 0.01 | 7.28 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -2088.38823217 -2.0D-05 0.00159 0.00159 0.00256 0.00443 108.8 +@ 1 -2088.38823217 -2.0D-05 0.00159 0.00159 0.00256 0.00443 47.1 @@ -5310,6 +5343,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.69532 0.00159 + NWChem DFT Module ----------------- @@ -5380,7 +5414,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-10 - Spatial weight screening/radius(au): 2.29D+01 Loading old vectors from job with title : @@ -5397,13 +5430,13 @@ Cr2 dimer - Antiferromagnetic solution Orbital symmetries: - 1 a1 2 a1 3 a1 4 a1 5 b1 - 6 b2 7 a1 8 a1 9 b2 10 b1 + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 b1 7 a1 8 a1 9 b2 10 b1 11 a1 12 a1 13 a1 14 b1 15 b2 - 16 b1 17 b2 18 a1 19 b2 20 b1 + 16 b2 17 b1 18 a1 19 b2 20 b1 21 a1 22 a1 23 a1 24 a2 25 a1 - 26 a1 27 a2 28 b2 29 b1 30 b1 - 31 b2 32 a1 33 a1 34 a1 + 26 a1 27 a2 28 b2 29 b1 30 b2 + 31 b1 32 a1 33 a1 34 a1 Symmetry analysis of molecular orbitals - initial beta @@ -5418,80 +5451,98 @@ Cr2 dimer - Antiferromagnetic solution 1 a1 2 a1 3 a1 4 a1 5 b2 6 b1 7 a1 8 a1 9 b1 10 b2 11 a1 12 a1 13 a1 14 b2 15 b1 - 16 b2 17 b1 18 a1 19 b1 20 b2 + 16 b1 17 b2 18 a1 19 b2 20 b1 21 a1 22 a1 23 a1 24 a2 25 a1 - 26 a1 27 a2 28 b2 29 b1 30 b2 + 26 a1 27 a2 28 b1 29 b2 30 b2 31 b1 32 a1 33 a1 34 a1 - Time after variat. SCF: 106.0 - sigma= .10D-02 eFermi= 0.00000 T*S= -5.59E-42 nel(1)= 24.00 nel(2)= 24.00 + Time after variat. SCF: 44.9 + sigma= .10D-02 eFermi= 0.00000 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - Time prior to 1st pass: 106.0 + Time prior to 1st pass: 44.9 - Integral file = ./dft_cr2.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 83 Max. records in file = 24024 + Max. records in memory = 42 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.390D+05 #integrals = 3.024D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 1 moved= 2 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./dft_cr2.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = 128126 - - - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated + Max. records in memory = 13 Max. recs in file = 111204 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09245 T*S= -5.59E-70 nel(1)= 24.00 nel(2)= 24.00 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09245 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 7.36 7355765 - Stack Space remaining (MW): 13.11 13106001 + Heap Space remaining (MW): 13.47 13467009 + Stack Space remaining (MW): 16.38 16382801 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2088.3882156538 -2.27D+03 5.51D-05 2.78D-05 113.1 + d= 0,ls=0.0,diis 1 -2088.3882156532 -2.27D+03 5.51D-05 2.78D-05 47.8 5.55D-05 2.78D-05 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09152 T*S= -1.42E-61 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.09152 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 2 -2088.3882313050 -1.57D-05 3.34D-05 1.48D-05 114.3 + d= 0,ls=0.0,diis 2 -2088.3882313043 -1.57D-05 3.34D-05 1.48D-05 48.3 3.00D-05 1.41D-05 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09194 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 3 -2088.3882315132 -2.09D-07 2.41D-05 2.49D-05 48.9 + 3.68D-05 2.30D-05 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated @@ -5499,54 +5550,36 @@ File balance: exchanges= 1 moved= 2 time= 0.0 Symmetry fudging - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09194 T*S= -8.30E-65 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.09200 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 3 -2088.3882315172 -2.12D-07 2.40D-05 2.49D-05 115.4 - 3.68D-05 2.30D-05 + d= 0,ls=0.0,diis 4 -2088.3881968334 3.47D-05 2.63D-05 1.90D-04 49.4 + 2.31D-05 1.80D-04 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09200 T*S= -2.64E-65 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.09198 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 4 -2088.3881969328 3.46D-05 2.62D-05 1.89D-04 116.5 - 2.30D-05 1.79D-04 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09198 T*S= -5.65E-65 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 5 -2088.3882382707 -4.13D-05 9.15D-06 6.31D-07 117.6 + d= 0,ls=0.0,diis 5 -2088.3882382706 -4.14D-05 9.15D-06 6.30D-07 49.9 1.21D-05 1.51D-06 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -5555,16 +5588,16 @@ File balance: exchanges= 1 moved= 2 time= 0.0 !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09196 T*S= -1.81E-64 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.09196 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 6 -2088.3882391760 -9.05D-07 1.52D-05 1.98D-07 118.7 + d= 0,ls=0.0,diis 6 -2088.3882391753 -9.05D-07 1.52D-05 1.98D-07 50.4 1.51D-05 1.95D-07 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -5573,9 +5606,9 @@ File balance: exchanges= 1 moved= 2 time= 0.0 !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09197 T*S= -2.12E-64 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.09197 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 7 -2088.3882397325 -5.56D-07 8.26D-06 1.42D-08 119.8 + d= 0,ls=0.0,diis 7 -2088.3882397318 -5.56D-07 8.26D-06 1.42D-08 51.0 8.36D-06 1.71D-08 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -5591,33 +5624,15 @@ File balance: exchanges= 1 moved= 2 time= 0.0 !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09195 T*S= -2.81E-64 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.09195 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 8 -2088.3882398189 -8.64D-08 1.53D-06 2.02D-09 120.9 + d= 0,ls=0.0,diis 8 -2088.3882398182 -8.64D-08 1.53D-06 2.02D-09 51.5 1.43D-06 1.79D-09 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09195 T*S= -2.81E-64 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 9 -2088.3882398213 -2.44D-09 4.58D-07 7.97D-11 122.0 - 6.15D-07 9.95D-11 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated @@ -5625,76 +5640,101 @@ File balance: exchanges= 1 moved= 2 time= 0.0 Symmetry fudging - !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09195 T*S= -2.83E-64 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.09195 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 10 -2088.3882398214 -9.14D-11 1.25D-07 1.89D-10 123.2 - 2.85D-08 1.69D-10 + d= 0,ls=0.0,diis 9 -2088.3882398207 -2.44D-09 4.57D-07 7.99D-11 52.0 + 6.15D-07 9.97D-11 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - Total DFT energy = -2088.388239821406 - One electron energy = -3234.736851763723 - Coulomb energy = 1062.851249119555 - Exchange-Corr. energy = -96.861637183078 - Nuclear repulsion energy = 180.359000005840 + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - Numeric. integr. density = 48.000000203545 + Symmetry fudging - Total iterative time = 17.2s + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09195 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 10 -2088.3882398207 -8.41D-11 1.25D-07 1.90D-10 52.5 + 2.86D-08 1.69D-10 + + + Total DFT energy = -2088.388239820739 + One electron energy = -3234.736841363273 + Coulomb energy = 1062.851244065027 + Exchange-Corr. energy = -96.861637181748 + Nuclear repulsion energy = 180.358994659255 + + Numeric. integr. density = 48.000000203543 + + Total iterative time = 7.6s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 15 Occ=1.000000D+00 E=-1.700226D+00 Symmetry=b2 - MO Center= 3.8D-31, -8.4D-16, -7.8D-01, r^2= 4.0D-01 + Vector 14 Occ=1.000000D+00 E=-1.700226D+00 Symmetry=b2 + MO Center= 6.8D-33, -2.9D-18, -7.8D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -0.773047 1 Cr py 13 0.355807 1 Cr py 16 -0.319434 1 Cr py - Vector 16 Occ=1.000000D+00 E=-1.614112D+00 Symmetry=b1 - MO Center= -2.1D-16, 1.5D-32, 7.8D-01, r^2= 4.1D-01 + Vector 15 Occ=1.000000D+00 E=-1.700226D+00 Symmetry=b1 + MO Center= -3.0D-18, 3.9D-33, -7.8D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 -0.774615 2 Cr px 65 0.355033 2 Cr px - 68 -0.318807 2 Cr px 18 0.156141 1 Cr px + 18 -0.773047 1 Cr px 12 0.355807 1 Cr px + 15 -0.319434 1 Cr px - Vector 17 Occ=1.000000D+00 E=-1.614112D+00 Symmetry=b2 - MO Center= 3.1D-32, -8.1D-17, 7.8D-01, r^2= 4.1D-01 + Vector 16 Occ=1.000000D+00 E=-1.614112D+00 Symmetry=b2 + MO Center= 4.7D-33, -7.4D-19, 7.8D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 -0.774615 2 Cr py 66 0.355033 2 Cr py - 69 -0.318807 2 Cr py 19 0.156141 1 Cr py + 72 0.774615 2 Cr py 66 -0.355033 2 Cr py + 69 0.318807 2 Cr py 19 -0.156141 1 Cr py + + Vector 17 Occ=1.000000D+00 E=-1.614112D+00 Symmetry=b1 + MO Center= -7.6D-19, -2.4D-33, 7.8D-01, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.774615 2 Cr px 65 -0.355033 2 Cr px + 68 0.318807 2 Cr px 18 -0.156141 1 Cr px Vector 18 Occ=1.000000D+00 E=-1.584015D+00 Symmetry=a1 - MO Center= -2.3D-16, -2.4D-16, 2.3D-01, r^2= 1.0D+00 + MO Center= -2.0D-16, -2.6D-16, 2.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 73 -0.646964 2 Cr pz 20 -0.504194 1 Cr pz 67 0.295980 2 Cr pz 70 -0.267582 2 Cr pz 14 0.230659 1 Cr pz 17 -0.210250 1 Cr pz - Vector 19 Occ=1.000000D+00 E=-2.123221D-01 Symmetry=b1 - MO Center= 5.3D-16, -8.2D-32, -2.1D-01, r^2= 1.3D+00 + Vector 19 Occ=1.000000D+00 E=-2.123221D-01 Symmetry=b2 + MO Center= -3.1D-32, 2.3D-16, -2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.318389 1 Cr d 1 30 0.306824 1 Cr d 1 - 40 0.284993 1 Cr d 1 88 -0.234459 2 Cr d 1 - 83 -0.223617 2 Cr d 1 93 -0.210435 2 Cr d 1 + 33 -0.318389 1 Cr d -1 28 -0.306824 1 Cr d -1 + 38 -0.284993 1 Cr d -1 86 0.234459 2 Cr d -1 + 81 0.223617 2 Cr d -1 91 0.210435 2 Cr d -1 - Vector 20 Occ=1.000000D+00 E=-2.123221D-01 Symmetry=b2 - MO Center= -1.8D-32, 4.5D-17, -2.1D-01, r^2= 1.3D+00 + Vector 20 Occ=1.000000D+00 E=-2.123221D-01 Symmetry=b1 + MO Center= 2.3D-16, -2.7D-32, -2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.318389 1 Cr d -1 28 0.306824 1 Cr d -1 - 38 0.284993 1 Cr d -1 86 -0.234459 2 Cr d -1 - 81 -0.223617 2 Cr d -1 91 -0.210435 2 Cr d -1 + 35 -0.318389 1 Cr d 1 30 -0.306824 1 Cr d 1 + 40 -0.284993 1 Cr d 1 88 0.234459 2 Cr d 1 + 83 0.223617 2 Cr d 1 93 0.210435 2 Cr d 1 Vector 21 Occ=1.000000D+00 E=-2.050681D-01 Symmetry=a1 - MO Center= -3.1D-15, 8.8D-15, -2.3D-01, r^2= 1.6D+00 + MO Center= -2.5D-16, -3.4D-16, -2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -0.320869 1 Cr d 0 29 -0.304126 1 Cr d 0 @@ -5703,7 +5743,7 @@ File balance: exchanges= 1 moved= 2 time= 0.0 92 -0.185927 2 Cr d 0 Vector 22 Occ=1.000000D+00 E=-1.565064D-01 Symmetry=a1 - MO Center= 2.3D-14, 3.1D-14, -3.5D-01, r^2= 4.4D+00 + MO Center= 1.4D-16, 1.6D-16, -3.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.434771 1 Cr s 8 -0.385876 1 Cr s @@ -5712,29 +5752,29 @@ File balance: exchanges= 1 moved= 2 time= 0.0 58 0.176779 2 Cr s 61 -0.175837 2 Cr s Vector 23 Occ=1.000000D+00 E=-1.544547D-01 Symmetry=a1 - MO Center= -8.3D-15, 1.8D-14, -6.1D-01, r^2= 1.2D+00 + MO Center= -2.1D-15, 1.0D-15, -6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 -0.378519 1 Cr d 2 31 -0.371907 1 Cr d 2 41 -0.344693 1 Cr d 2 46 -0.160283 1 Cr d 2 Vector 24 Occ=1.000000D+00 E=-1.544546D-01 Symmetry=a2 - MO Center= -1.4D-15, 2.6D-15, -6.1D-01, r^2= 1.2D+00 + MO Center= -1.0D-15, -1.6D-15, -6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 -0.378519 1 Cr d -2 27 -0.371907 1 Cr d -2 37 -0.344693 1 Cr d -2 42 -0.160283 1 Cr d -2 Vector 25 Occ=0.000000D+00 E=-8.017135D-02 Symmetry=a1 - MO Center= 8.5D-15, -5.2D-14, 2.7D-01, r^2= 7.6D+00 + MO Center= 7.5D-16, 7.7D-16, 2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 1.428653 2 Cr s 8 -1.299792 1 Cr s + 61 1.428653 2 Cr s 8 -1.299791 1 Cr s 7 -0.592418 1 Cr s 60 0.579756 2 Cr s 59 -0.209491 2 Cr s 79 -0.166047 2 Cr pz Vector 26 Occ=0.000000D+00 E=-5.649121D-02 Symmetry=a1 - MO Center= 3.1D-14, -4.2D-14, 6.1D-01, r^2= 1.2D+00 + MO Center= -1.6D-15, -1.4D-14, 6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 -0.376855 2 Cr d 2 84 -0.370432 2 Cr d 2 @@ -5742,40 +5782,40 @@ File balance: exchanges= 1 moved= 2 time= 0.0 36 0.180990 1 Cr d 2 31 0.178260 1 Cr d 2 Vector 27 Occ=0.000000D+00 E=-5.649112D-02 Symmetry=a2 - MO Center= -4.9D-16, 2.5D-15, 6.1D-01, r^2= 1.2D+00 + MO Center= 9.3D-15, -1.3D-15, 6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.376855 2 Cr d -2 80 0.370432 2 Cr d -2 90 0.350317 2 Cr d -2 95 0.247477 2 Cr d -2 32 -0.180990 1 Cr d -2 27 -0.178260 1 Cr d -2 - Vector 28 Occ=0.000000D+00 E=-4.921214D-02 Symmetry=b2 - MO Center= 7.3D-15, -5.7D-14, -7.6D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.604494 1 Cr py 19 -0.182701 1 Cr py - 78 0.175818 2 Cr py 22 0.174057 1 Cr py - 33 -0.153940 1 Cr d -1 28 -0.152349 1 Cr d -1 - - Vector 29 Occ=0.000000D+00 E=-4.921214D-02 Symmetry=b1 - MO Center= -7.0D-14, -1.4D-14, -7.6D-01, r^2= 4.5D+00 + Vector 28 Occ=0.000000D+00 E=-4.921214D-02 Symmetry=b1 + MO Center= -1.5D-15, 4.2D-15, -7.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.604494 1 Cr px 18 -0.182701 1 Cr px 77 0.175818 2 Cr px 21 0.174057 1 Cr px 35 0.153940 1 Cr d 1 30 0.152349 1 Cr d 1 - Vector 30 Occ=0.000000D+00 E=-3.287535D-02 Symmetry=b1 - MO Center= 2.8D-14, 9.2D-15, 9.0D-01, r^2= 3.3D+00 + Vector 29 Occ=0.000000D+00 E=-4.921214D-02 Symmetry=b2 + MO Center= -6.0D-15, 1.2D-14, -7.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 -0.551716 2 Cr px 88 0.259479 2 Cr d 1 - 83 0.256991 2 Cr d 1 93 0.250050 2 Cr d 1 - 30 0.172996 1 Cr d 1 35 0.170509 1 Cr d 1 - 40 0.167282 1 Cr d 1 98 0.162392 2 Cr d 1 + 25 0.604494 1 Cr py 19 -0.182701 1 Cr py + 78 0.175818 2 Cr py 22 0.174057 1 Cr py + 33 -0.153940 1 Cr d -1 28 -0.152349 1 Cr d -1 + + Vector 30 Occ=0.000000D+00 E=-3.287535D-02 Symmetry=b1 + MO Center= 5.2D-15, -8.2D-16, 9.0D-01, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.551716 2 Cr px 88 -0.259479 2 Cr d 1 + 83 -0.256991 2 Cr d 1 93 -0.250050 2 Cr d 1 + 30 -0.172996 1 Cr d 1 35 -0.170509 1 Cr d 1 + 40 -0.167282 1 Cr d 1 98 -0.162392 2 Cr d 1 Vector 31 Occ=0.000000D+00 E=-3.287535D-02 Symmetry=b2 - MO Center= -5.6D-15, 9.0D-14, 9.0D-01, r^2= 3.3D+00 + MO Center= -2.3D-15, 8.1D-16, 9.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.551716 2 Cr py 86 0.259479 2 Cr d -1 @@ -5783,44 +5823,35 @@ File balance: exchanges= 1 moved= 2 time= 0.0 28 0.172996 1 Cr d -1 33 0.170509 1 Cr d -1 38 0.167282 1 Cr d -1 96 0.162392 2 Cr d -1 - Vector 32 Occ=0.000000D+00 E=-8.773018D-03 Symmetry=a1 - MO Center= -4.4D-16, -6.0D-16, 3.2D-01, r^2= 2.5D+00 + Vector 32 Occ=0.000000D+00 E=-8.773024D-03 Symmetry=a1 + MO Center= -2.7D-16, -1.3D-16, 3.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.763342 1 Cr s 61 0.705806 2 Cr s - 60 0.357630 2 Cr s 26 -0.335743 1 Cr pz - 92 0.308772 2 Cr d 0 97 0.307115 2 Cr d 0 - 87 0.307096 2 Cr d 0 82 0.305582 2 Cr d 0 - 44 -0.290313 1 Cr d 0 7 -0.252447 1 Cr s + 8 0.763342 1 Cr s 61 -0.705806 2 Cr s + 60 -0.357630 2 Cr s 26 0.335743 1 Cr pz + 92 -0.308772 2 Cr d 0 97 -0.307115 2 Cr d 0 + 87 -0.307096 2 Cr d 0 82 -0.305582 2 Cr d 0 + 44 0.290313 1 Cr d 0 7 0.252446 1 Cr s Vector 33 Occ=0.000000D+00 E= 3.197906D-02 Symmetry=a1 - MO Center= 1.8D-16, -3.6D-15, -1.5D-01, r^2= 8.6D+00 + MO Center= -1.4D-15, -1.5D-15, -1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 -1.026496 2 Cr pz 26 0.848858 1 Cr pz - 8 -0.535949 1 Cr s 6 -0.170813 1 Cr s + 8 -0.535949 1 Cr s 6 -0.170812 1 Cr s Vector 34 Occ=0.000000D+00 E= 6.641941D-02 Symmetry=a1 - MO Center= -3.1D-13, -2.1D-14, -4.7D-01, r^2= 1.8D+01 + MO Center= 2.7D-15, 2.7D-15, -4.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -9.385674 1 Cr s 61 8.707553 2 Cr s - 26 -4.243032 1 Cr pz 79 -3.636951 2 Cr pz - 60 2.839414 2 Cr s 7 -1.838318 1 Cr s - 23 -0.615454 1 Cr pz 76 -0.584527 2 Cr pz - 44 -0.550562 1 Cr d 0 97 0.330680 2 Cr d 0 + 8 9.385673 1 Cr s 61 -8.707553 2 Cr s + 26 4.243031 1 Cr pz 79 3.636950 2 Cr pz + 60 -2.839414 2 Cr s 7 1.838318 1 Cr s + 23 0.615454 1 Cr pz 76 0.584526 2 Cr pz + 44 0.550562 1 Cr d 0 97 -0.330680 2 Cr d 0 - Vector 35 Occ=0.000000D+00 E= 7.569195D-02 Symmetry=b1 - MO Center= 3.0D-13, -1.1D-15, -4.3D-03, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 77 -2.162746 2 Cr px 24 2.150489 1 Cr px - 98 -0.546196 2 Cr d 1 45 -0.485226 1 Cr d 1 - 88 -0.194021 2 Cr d 1 83 -0.187755 2 Cr d 1 - 35 -0.181509 1 Cr d 1 30 -0.176313 1 Cr d 1 - - Vector 36 Occ=0.000000D+00 E= 7.569195D-02 Symmetry=b2 - MO Center= -3.2D-16, 2.5D-14, -4.3D-03, r^2= 8.4D+00 + Vector 35 Occ=0.000000D+00 E= 7.569194D-02 Symmetry=b2 + MO Center= -6.7D-16, -5.5D-15, -4.3D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 2.162746 2 Cr py 25 -2.150489 1 Cr py @@ -5828,18 +5859,27 @@ File balance: exchanges= 1 moved= 2 time= 0.0 86 -0.194021 2 Cr d -1 81 -0.187755 2 Cr d -1 33 -0.181509 1 Cr d -1 28 -0.176313 1 Cr d -1 + Vector 36 Occ=0.000000D+00 E= 7.569194D-02 Symmetry=b1 + MO Center= -5.8D-15, -8.3D-16, -4.3D-03, r^2= 8.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 2.162746 2 Cr px 24 -2.150489 1 Cr px + 98 0.546196 2 Cr d 1 45 0.485226 1 Cr d 1 + 88 0.194021 2 Cr d 1 83 0.187755 2 Cr d 1 + 35 0.181509 1 Cr d 1 30 0.176313 1 Cr d 1 + Vector 37 Occ=0.000000D+00 E= 8.256091D-02 Symmetry=a1 - MO Center= 9.8D-29, 3.3D-29, 4.9D-01, r^2= 1.0D+01 + MO Center= -2.5D-30, -3.6D-30, 4.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 -3.862848 2 Cr s 7 2.869812 1 Cr s 79 2.319766 2 Cr pz 60 1.421781 2 Cr s - 8 1.007301 1 Cr s 97 -0.639905 2 Cr d 0 + 8 1.007302 1 Cr s 97 -0.639905 2 Cr d 0 44 -0.344736 1 Cr d 0 59 -0.273373 2 Cr s 6 -0.246851 1 Cr s 76 0.162586 2 Cr pz Vector 38 Occ=0.000000D+00 E= 1.681134D-01 Symmetry=a1 - MO Center= 1.5D-16, 2.0D-17, -2.3D-01, r^2= 5.7D+00 + MO Center= 6.9D-16, -3.6D-16, -2.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.708262 1 Cr d 2 99 0.429777 2 Cr d 2 @@ -5847,15 +5887,15 @@ File balance: exchanges= 1 moved= 2 time= 0.0 84 -0.152650 2 Cr d 2 Vector 39 Occ=0.000000D+00 E= 1.681135D-01 Symmetry=a2 - MO Center= 1.6D-16, -1.7D-15, -2.3D-01, r^2= 5.7D+00 + MO Center= 5.2D-16, -1.2D-17, -2.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.708262 1 Cr d -2 95 -0.429777 2 Cr d -2 - 90 0.180459 2 Cr d -2 37 0.167597 1 Cr d -2 - 80 0.152650 2 Cr d -2 + 42 0.708262 1 Cr d -2 95 0.429777 2 Cr d -2 + 90 -0.180459 2 Cr d -2 37 -0.167597 1 Cr d -2 + 80 -0.152650 2 Cr d -2 Vector 40 Occ=0.000000D+00 E= 2.193032D-01 Symmetry=b2 - MO Center= -2.4D-16, 2.0D-15, -2.1D-02, r^2= 7.2D+00 + MO Center= 2.5D-16, 1.4D-15, -2.1D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -0.928543 1 Cr d -1 96 0.657743 2 Cr d -1 @@ -5863,48 +5903,39 @@ File balance: exchanges= 1 moved= 2 time= 0.0 91 -0.164038 2 Cr d -1 Vector 41 Occ=0.000000D+00 E= 2.193032D-01 Symmetry=b1 - MO Center= -4.3D-16, -7.3D-18, -2.1D-02, r^2= 7.2D+00 + MO Center= 1.4D-15, -2.9D-16, -2.1D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.928543 1 Cr d 1 98 0.657743 2 Cr d 1 - 77 -0.531454 2 Cr px 21 0.176202 1 Cr px - 93 -0.164038 2 Cr d 1 + 45 0.928543 1 Cr d 1 98 -0.657743 2 Cr d 1 + 77 0.531454 2 Cr px 21 -0.176202 1 Cr px + 93 0.164038 2 Cr d 1 Vector 42 Occ=0.000000D+00 E= 2.330346D-01 Symmetry=a1 - MO Center= 1.8D-15, 1.4D-15, -1.9D-02, r^2= 7.5D+00 + MO Center= 2.2D-15, 2.2D-15, -1.9D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -1.193463 2 Cr s 60 1.134196 2 Cr s - 44 -1.049840 1 Cr d 0 8 1.028334 1 Cr s - 7 -0.810048 1 Cr s 97 0.790131 2 Cr d 0 - 79 0.658654 2 Cr pz 76 -0.563941 2 Cr pz - 23 -0.539892 1 Cr pz 26 0.250208 1 Cr pz + 61 1.193464 2 Cr s 60 -1.134195 2 Cr s + 44 1.049840 1 Cr d 0 8 -1.028334 1 Cr s + 7 0.810047 1 Cr s 97 -0.790131 2 Cr d 0 + 79 -0.658654 2 Cr pz 76 0.563941 2 Cr pz + 23 0.539892 1 Cr pz 26 -0.250209 1 Cr pz Vector 43 Occ=0.000000D+00 E= 2.482577D-01 Symmetry=a1 - MO Center= 2.0D-15, 1.1D-15, 2.3D-01, r^2= 7.2D+00 + MO Center= 5.4D-15, 2.9D-15, 2.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.253415 2 Cr d 2 46 -1.124702 1 Cr d 2 94 -0.180341 2 Cr d 2 Vector 44 Occ=0.000000D+00 E= 2.482578D-01 Symmetry=a2 - MO Center= 4.9D-15, 2.9D-15, 2.3D-01, r^2= 7.2D+00 + MO Center= 4.7D-15, 1.5D-15, 2.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 1.253415 2 Cr d -2 42 -1.124702 1 Cr d -2 - 90 -0.180341 2 Cr d -2 + 95 -1.253415 2 Cr d -2 42 1.124702 1 Cr d -2 + 90 0.180341 2 Cr d -2 - Vector 45 Occ=0.000000D+00 E= 2.786164D-01 Symmetry=b1 - MO Center= -4.8D-15, -2.5D-15, -5.3D-01, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -3.929310 1 Cr px 77 3.553728 2 Cr px - 45 2.143802 1 Cr d 1 98 1.953276 2 Cr d 1 - 21 0.398236 1 Cr px 74 0.247143 2 Cr px - 18 -0.207691 1 Cr px 93 -0.179533 2 Cr d 1 - - Vector 46 Occ=0.000000D+00 E= 2.786164D-01 Symmetry=b2 - MO Center= -4.7D-15, -9.1D-16, -5.3D-01, r^2= 8.8D+00 + Vector 45 Occ=0.000000D+00 E= 2.786164D-01 Symmetry=b2 + MO Center= -4.4D-15, -2.4D-15, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 -3.929310 1 Cr py 78 3.553728 2 Cr py @@ -5912,17 +5943,26 @@ File balance: exchanges= 1 moved= 2 time= 0.0 22 0.398236 1 Cr py 75 0.247143 2 Cr py 19 -0.207691 1 Cr py 91 0.179533 2 Cr d -1 - Vector 47 Occ=0.000000D+00 E= 3.037274D-01 Symmetry=b1 - MO Center= -4.8D-16, 1.3D-15, 5.6D-01, r^2= 5.6D+00 + Vector 46 Occ=0.000000D+00 E= 2.786164D-01 Symmetry=b1 + MO Center= -4.3D-15, -8.8D-16, -5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 -1.815833 2 Cr px 98 -1.148512 2 Cr d 1 - 21 1.058802 1 Cr px 74 0.926427 2 Cr px - 24 0.757599 1 Cr px 45 -0.365505 1 Cr d 1 - 71 -0.324879 2 Cr px 18 -0.281344 1 Cr px + 24 -3.929310 1 Cr px 77 3.553728 2 Cr px + 45 2.143802 1 Cr d 1 98 1.953276 2 Cr d 1 + 21 0.398236 1 Cr px 74 0.247143 2 Cr px + 18 -0.207691 1 Cr px 93 -0.179533 2 Cr d 1 + + Vector 47 Occ=0.000000D+00 E= 3.037274D-01 Symmetry=b1 + MO Center= -1.6D-15, -3.3D-17, 5.6D-01, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 1.815833 2 Cr px 98 1.148512 2 Cr d 1 + 21 -1.058802 1 Cr px 74 -0.926427 2 Cr px + 24 -0.757599 1 Cr px 45 0.365505 1 Cr d 1 + 71 0.324879 2 Cr px 18 0.281344 1 Cr px Vector 48 Occ=0.000000D+00 E= 3.037274D-01 Symmetry=b2 - MO Center= 1.8D-16, -8.2D-16, 5.6D-01, r^2= 5.6D+00 + MO Center= -9.2D-16, 7.1D-17, 5.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 -1.815833 2 Cr py 96 1.148512 2 Cr d -1 @@ -5931,40 +5971,40 @@ File balance: exchanges= 1 moved= 2 time= 0.0 72 -0.324879 2 Cr py 19 -0.281344 1 Cr py Vector 49 Occ=0.000000D+00 E= 3.041485D-01 Symmetry=a1 - MO Center= 1.2D-29, -3.6D-31, -6.2D-01, r^2= 9.5D+00 + MO Center= -3.1D-16, 2.1D-16, -6.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 5.872991 2 Cr s 26 -5.731091 1 Cr pz - 8 -5.141576 1 Cr s 44 -2.498281 1 Cr d 0 - 61 2.433955 2 Cr s 97 -1.584659 2 Cr d 0 - 76 -1.073841 2 Cr pz 79 0.779849 2 Cr pz - 7 -0.394383 1 Cr s 6 0.301471 1 Cr s + 60 5.872989 2 Cr s 26 -5.731090 1 Cr pz + 8 -5.141574 1 Cr s 44 -2.498281 1 Cr d 0 + 61 2.433954 2 Cr s 97 -1.584659 2 Cr d 0 + 76 -1.073841 2 Cr pz 79 0.779850 2 Cr pz + 7 -0.394381 1 Cr s 6 0.301471 1 Cr s Vector 50 Occ=0.000000D+00 E= 3.210394D-01 Symmetry=a1 - MO Center= 2.5D-15, 2.5D-15, 6.9D-01, r^2= 1.2D+01 + MO Center= 1.9D-15, 1.3D-15, 6.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 11.380038 2 Cr s 7 -10.674382 1 Cr s - 8 -10.536722 1 Cr s 60 8.949229 2 Cr s - 79 -8.370531 2 Cr pz 26 -6.226301 1 Cr pz + 61 11.380038 2 Cr s 7 -10.674380 1 Cr s + 8 -10.536722 1 Cr s 60 8.949228 2 Cr s + 79 -8.370530 2 Cr pz 26 -6.226302 1 Cr pz 97 2.201519 2 Cr d 0 23 -1.713413 1 Cr pz - 76 -1.266733 2 Cr pz 44 -0.857836 1 Cr d 0 + 76 -1.266732 2 Cr pz 44 -0.857837 1 Cr d 0 Vector 51 Occ=0.000000D+00 E= 3.762632D-01 Symmetry=a1 - MO Center= -4.1D-16, -4.1D-16, 4.2D-02, r^2= 5.5D+00 + MO Center= -2.1D-16, -2.0D-16, 4.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.744729 2 Cr s 7 1.609822 1 Cr s - 97 -1.379066 2 Cr d 0 44 -1.359649 1 Cr d 0 - 79 1.065602 2 Cr pz 26 -1.060635 1 Cr pz - 61 -1.008710 2 Cr s 8 -0.946518 1 Cr s - 23 -0.809252 1 Cr pz 76 0.730408 2 Cr pz + 60 -1.744729 2 Cr s 7 -1.609822 1 Cr s + 97 1.379066 2 Cr d 0 44 1.359649 1 Cr d 0 + 79 -1.065602 2 Cr pz 26 1.060635 1 Cr pz + 61 1.008710 2 Cr s 8 0.946518 1 Cr s + 23 0.809252 1 Cr pz 76 -0.730408 2 Cr pz Vector 52 Occ=0.000000D+00 E= 5.139409D-01 Symmetry=b1 - MO Center= -2.5D-15, 1.0D-16, 6.2D-02, r^2= 5.3D+00 + MO Center= -2.0D-15, -4.2D-16, 6.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 2.001895 1 Cr px 77 -1.945355 2 Cr px + 24 2.001894 1 Cr px 77 -1.945355 2 Cr px 45 -1.887340 1 Cr d 1 98 -1.883146 2 Cr d 1 74 -1.845985 2 Cr px 21 1.731219 1 Cr px 71 0.385050 2 Cr px 18 -0.337924 1 Cr px @@ -5973,53 +6013,60 @@ File balance: exchanges= 1 moved= 2 time= 0.0 DFT Final Beta Molecular Orbital Analysis ----------------------------------------- + Vector 14 Occ=1.000000D+00 E=-1.700226D+00 Symmetry=b2 + MO Center= 1.2D-32, -2.9D-18, 7.8D-01, r^2= 4.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.773047 2 Cr py 66 -0.355807 2 Cr py + 69 0.319434 2 Cr py + Vector 15 Occ=1.000000D+00 E=-1.700226D+00 Symmetry=b1 - MO Center= -5.9D-16, 2.1D-30, 7.8D-01, r^2= 4.0D-01 + MO Center= -3.0D-18, 1.6D-32, 7.8D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.773047 2 Cr px 65 -0.355807 2 Cr px 68 0.319434 2 Cr px Vector 16 Occ=1.000000D+00 E=-1.614112D+00 Symmetry=b1 - MO Center= -6.5D-18, -2.7D-31, -7.8D-01, r^2= 4.1D-01 + MO Center= -7.6D-19, -3.0D-33, -7.8D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.774615 1 Cr px 12 -0.355033 1 Cr px - 15 0.318807 1 Cr px 71 -0.156141 2 Cr px + 18 -0.774615 1 Cr px 12 0.355033 1 Cr px + 15 -0.318807 1 Cr px 71 0.156141 2 Cr px Vector 17 Occ=1.000000D+00 E=-1.614112D+00 Symmetry=b2 - MO Center= -2.3D-32, 5.6D-17, -7.8D-01, r^2= 4.1D-01 + MO Center= 6.8D-34, -7.4D-19, -7.8D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.774615 1 Cr py 13 -0.355033 1 Cr py - 16 0.318807 1 Cr py 72 -0.156141 2 Cr py + 19 -0.774615 1 Cr py 13 0.355033 1 Cr py + 16 -0.318807 1 Cr py 72 0.156141 2 Cr py Vector 18 Occ=1.000000D+00 E=-1.584015D+00 Symmetry=a1 - MO Center= -2.4D-16, -2.4D-16, -2.3D-01, r^2= 1.0D+00 + MO Center= -2.0D-16, -1.2D-16, -2.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.646964 1 Cr pz 73 0.504194 2 Cr pz - 14 -0.295980 1 Cr pz 17 0.267582 1 Cr pz - 67 -0.230659 2 Cr pz 70 0.210250 2 Cr pz + 20 -0.646964 1 Cr pz 73 -0.504194 2 Cr pz + 14 0.295980 1 Cr pz 17 -0.267582 1 Cr pz + 67 0.230659 2 Cr pz 70 -0.210250 2 Cr pz - Vector 19 Occ=1.000000D+00 E=-2.123222D-01 Symmetry=b1 - MO Center= 6.6D-17, -7.3D-32, 2.1D-01, r^2= 1.3D+00 + Vector 19 Occ=1.000000D+00 E=-2.123221D-01 Symmetry=b2 + MO Center= -3.4D-32, 2.3D-16, 2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 -0.318390 2 Cr d 1 83 -0.306824 2 Cr d 1 - 93 -0.284994 2 Cr d 1 35 0.234459 1 Cr d 1 - 30 0.223617 1 Cr d 1 40 0.210435 1 Cr d 1 + 86 -0.318390 2 Cr d -1 81 -0.306824 2 Cr d -1 + 91 -0.284994 2 Cr d -1 33 0.234459 1 Cr d -1 + 28 0.223617 1 Cr d -1 38 0.210435 1 Cr d -1 - Vector 20 Occ=1.000000D+00 E=-2.123222D-01 Symmetry=b2 - MO Center= 3.8D-32, 4.4D-16, 2.1D-01, r^2= 1.3D+00 + Vector 20 Occ=1.000000D+00 E=-2.123221D-01 Symmetry=b1 + MO Center= 2.3D-16, -3.2D-32, 2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 0.318390 2 Cr d -1 81 0.306824 2 Cr d -1 - 91 0.284994 2 Cr d -1 33 -0.234459 1 Cr d -1 - 28 -0.223617 1 Cr d -1 38 -0.210435 1 Cr d -1 + 88 0.318390 2 Cr d 1 83 0.306824 2 Cr d 1 + 93 0.284994 2 Cr d 1 35 -0.234459 1 Cr d 1 + 30 -0.223617 1 Cr d 1 40 -0.210435 1 Cr d 1 Vector 21 Occ=1.000000D+00 E=-2.050681D-01 Symmetry=a1 - MO Center= -4.1D-15, 1.4D-15, 2.3D-01, r^2= 1.6D+00 + MO Center= -4.5D-16, -4.7D-16, 2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 0.320870 2 Cr d 0 82 0.304126 2 Cr d 0 @@ -6028,38 +6075,38 @@ File balance: exchanges= 1 moved= 2 time= 0.0 39 0.185927 1 Cr d 0 Vector 22 Occ=1.000000D+00 E=-1.565064D-01 Symmetry=a1 - MO Center= -1.0D-15, -7.4D-15, 3.5D-01, r^2= 4.4D+00 + MO Center= 1.5D-16, 1.1D-16, 3.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -0.434772 2 Cr s 61 -0.385878 2 Cr s - 59 0.280741 2 Cr s 6 0.237598 1 Cr s - 58 0.212415 2 Cr s 7 -0.198842 1 Cr s - 5 0.176779 1 Cr s 8 -0.175835 1 Cr s + 60 0.434772 2 Cr s 61 0.385878 2 Cr s + 59 -0.280741 2 Cr s 6 -0.237598 1 Cr s + 58 -0.212415 2 Cr s 7 0.198842 1 Cr s + 5 -0.176779 1 Cr s 8 0.175835 1 Cr s Vector 23 Occ=1.000000D+00 E=-1.544548D-01 Symmetry=a1 - MO Center= 1.6D-15, -5.3D-15, 6.1D-01, r^2= 1.2D+00 + MO Center= 7.1D-16, -5.3D-16, 6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 -0.378519 2 Cr d 2 84 -0.371907 2 Cr d 2 - 94 -0.344693 2 Cr d 2 99 -0.160283 2 Cr d 2 + 89 0.378519 2 Cr d 2 84 0.371907 2 Cr d 2 + 94 0.344693 2 Cr d 2 99 0.160283 2 Cr d 2 Vector 24 Occ=1.000000D+00 E=-1.544547D-01 Symmetry=a2 - MO Center= 4.6D-15, -1.6D-15, 6.1D-01, r^2= 1.2D+00 + MO Center= -2.1D-16, 4.8D-16, 6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 -0.378519 2 Cr d -2 80 -0.371907 2 Cr d -2 90 -0.344693 2 Cr d -2 95 -0.160283 2 Cr d -2 Vector 25 Occ=0.000000D+00 E=-8.017131D-02 Symmetry=a1 - MO Center= -5.4D-17, 8.0D-18, -2.7D-01, r^2= 7.6D+00 + MO Center= 7.4D-16, 7.3D-16, -2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.428654 1 Cr s 61 1.299791 2 Cr s - 60 0.592417 2 Cr s 7 -0.579756 1 Cr s - 6 0.209492 1 Cr s 26 -0.166048 1 Cr pz + 8 1.428654 1 Cr s 61 -1.299791 2 Cr s + 60 -0.592417 2 Cr s 7 0.579756 1 Cr s + 6 -0.209492 1 Cr s 26 0.166048 1 Cr pz Vector 26 Occ=0.000000D+00 E=-5.649112D-02 Symmetry=a1 - MO Center= -2.7D-14, -2.3D-14, -6.1D-01, r^2= 1.2D+00 + MO Center= -2.2D-15, 5.3D-15, -6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 -0.376855 1 Cr d 2 31 -0.370432 1 Cr d 2 @@ -6067,31 +6114,31 @@ File balance: exchanges= 1 moved= 2 time= 0.0 89 0.180990 2 Cr d 2 84 0.178260 2 Cr d 2 Vector 27 Occ=0.000000D+00 E=-5.649103D-02 Symmetry=a2 - MO Center= -1.0D-14, 8.4D-15, -6.1D-01, r^2= 1.2D+00 + MO Center= -3.5D-15, -2.1D-15, -6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.376855 1 Cr d -2 27 0.370432 1 Cr d -2 - 37 0.350317 1 Cr d -2 42 0.247477 1 Cr d -2 - 85 -0.180990 2 Cr d -2 80 -0.178260 2 Cr d -2 + 32 -0.376855 1 Cr d -2 27 -0.370432 1 Cr d -2 + 37 -0.350317 1 Cr d -2 42 -0.247477 1 Cr d -2 + 85 0.180990 2 Cr d -2 80 0.178260 2 Cr d -2 - Vector 28 Occ=0.000000D+00 E=-4.921223D-02 Symmetry=b2 - MO Center= 3.3D-15, 2.0D-14, 7.6D-01, r^2= 4.5D+00 + Vector 28 Occ=0.000000D+00 E=-4.921223D-02 Symmetry=b1 + MO Center= 2.4D-15, -1.1D-15, 7.6D-01, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 -0.604495 2 Cr px 71 0.182701 2 Cr px + 24 -0.175817 1 Cr px 74 -0.174057 2 Cr px + 88 0.153940 2 Cr d 1 83 0.152349 2 Cr d 1 + + Vector 29 Occ=0.000000D+00 E=-4.921223D-02 Symmetry=b2 + MO Center= 7.9D-17, -2.7D-15, 7.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 -0.604495 2 Cr py 72 0.182701 2 Cr py 25 -0.175817 1 Cr py 75 -0.174057 2 Cr py 86 -0.153940 2 Cr d -1 81 -0.152349 2 Cr d -1 - Vector 29 Occ=0.000000D+00 E=-4.921223D-02 Symmetry=b1 - MO Center= 2.3D-14, -1.2D-14, 7.6D-01, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 77 0.604495 2 Cr px 71 -0.182701 2 Cr px - 24 0.175817 1 Cr px 74 0.174057 2 Cr px - 88 -0.153940 2 Cr d 1 83 -0.152349 2 Cr d 1 - Vector 30 Occ=0.000000D+00 E=-3.287524D-02 Symmetry=b1 - MO Center= 5.8D-15, 5.8D-15, -9.0D-01, r^2= 3.3D+00 + MO Center= -1.4D-15, 2.9D-15, -9.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 -0.551716 1 Cr px 35 -0.259479 1 Cr d 1 @@ -6100,71 +6147,71 @@ File balance: exchanges= 1 moved= 2 time= 0.0 93 -0.167282 2 Cr d 1 45 -0.162392 1 Cr d 1 Vector 31 Occ=0.000000D+00 E=-3.287524D-02 Symmetry=b2 - MO Center= 2.3D-15, 1.5D-14, -9.0D-01, r^2= 3.3D+00 + MO Center= 3.5D-15, -1.7D-15, -9.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -0.551716 1 Cr py 33 0.259479 1 Cr d -1 - 28 0.256991 1 Cr d -1 38 0.250050 1 Cr d -1 - 81 0.172996 2 Cr d -1 86 0.170509 2 Cr d -1 - 91 0.167282 2 Cr d -1 43 0.162392 1 Cr d -1 + 25 0.551716 1 Cr py 33 -0.259479 1 Cr d -1 + 28 -0.256991 1 Cr d -1 38 -0.250050 1 Cr d -1 + 81 -0.172996 2 Cr d -1 86 -0.170509 2 Cr d -1 + 91 -0.167282 2 Cr d -1 43 -0.162392 1 Cr d -1 - Vector 32 Occ=0.000000D+00 E=-8.772976D-03 Symmetry=a1 - MO Center= -3.4D-16, 3.9D-17, -3.2D-01, r^2= 2.5D+00 + Vector 32 Occ=0.000000D+00 E=-8.772982D-03 Symmetry=a1 + MO Center= -1.8D-16, -8.4D-17, -3.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.763344 2 Cr s 8 -0.705807 1 Cr s - 7 -0.357631 1 Cr s 79 -0.335743 2 Cr pz - 39 -0.308773 1 Cr d 0 44 -0.307115 1 Cr d 0 - 34 -0.307096 1 Cr d 0 29 -0.305582 1 Cr d 0 - 97 0.290313 2 Cr d 0 60 0.252446 2 Cr s + 61 -0.763344 2 Cr s 8 0.705806 1 Cr s + 7 0.357630 1 Cr s 79 0.335743 2 Cr pz + 39 0.308773 1 Cr d 0 44 0.307115 1 Cr d 0 + 34 0.307096 1 Cr d 0 29 0.305582 1 Cr d 0 + 97 -0.290313 2 Cr d 0 60 -0.252446 2 Cr s Vector 33 Occ=0.000000D+00 E= 3.197905D-02 Symmetry=a1 - MO Center= -9.8D-16, -3.1D-16, 1.5D-01, r^2= 8.6D+00 + MO Center= -1.5D-15, -1.3D-15, 1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 -1.026495 1 Cr pz 79 0.848859 2 Cr pz 61 0.535947 2 Cr s 59 0.170813 2 Cr s Vector 34 Occ=0.000000D+00 E= 6.641937D-02 Symmetry=a1 - MO Center= 2.2D-14, -2.5D-14, 4.7D-01, r^2= 1.8D+01 + MO Center= 1.5D-29, 1.3D-29, 4.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -9.385669 2 Cr s 8 8.707537 1 Cr s + 61 -9.385668 2 Cr s 8 8.707536 1 Cr s 79 4.243031 2 Cr pz 26 3.636941 1 Cr pz - 7 2.839419 1 Cr s 60 -1.838307 2 Cr s - 76 0.615454 2 Cr pz 23 0.584525 1 Cr pz - 97 -0.550563 2 Cr d 0 44 0.330677 1 Cr d 0 + 7 2.839418 1 Cr s 60 -1.838306 2 Cr s + 76 0.615453 2 Cr pz 23 0.584525 1 Cr pz + 97 -0.550562 2 Cr d 0 44 0.330677 1 Cr d 0 - Vector 35 Occ=0.000000D+00 E= 7.569195D-02 Symmetry=b2 - MO Center= -7.9D-16, 2.2D-14, 4.3D-03, r^2= 8.4D+00 + Vector 35 Occ=0.000000D+00 E= 7.569194D-02 Symmetry=b2 + MO Center= -4.3D-16, -1.9D-15, 4.3D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -2.162746 1 Cr py 78 2.150489 2 Cr py - 43 -0.546196 1 Cr d -1 96 -0.485226 2 Cr d -1 - 33 -0.194021 1 Cr d -1 28 -0.187755 1 Cr d -1 - 86 -0.181509 2 Cr d -1 81 -0.176314 2 Cr d -1 + 25 2.162746 1 Cr py 78 -2.150489 2 Cr py + 43 0.546196 1 Cr d -1 96 0.485226 2 Cr d -1 + 33 0.194021 1 Cr d -1 28 0.187755 1 Cr d -1 + 86 0.181509 2 Cr d -1 81 0.176314 2 Cr d -1 - Vector 36 Occ=0.000000D+00 E= 7.569195D-02 Symmetry=b1 - MO Center= -2.6D-14, -1.5D-15, 4.3D-03, r^2= 8.4D+00 + Vector 36 Occ=0.000000D+00 E= 7.569194D-02 Symmetry=b1 + MO Center= -1.0D-15, -5.2D-16, 4.3D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -2.162746 1 Cr px 77 2.150489 2 Cr px - 45 0.546196 1 Cr d 1 98 0.485226 2 Cr d 1 - 35 0.194021 1 Cr d 1 30 0.187755 1 Cr d 1 - 88 0.181509 2 Cr d 1 83 0.176314 2 Cr d 1 + 24 2.162746 1 Cr px 77 -2.150489 2 Cr px + 45 -0.546196 1 Cr d 1 98 -0.485226 2 Cr d 1 + 35 -0.194021 1 Cr d 1 30 -0.187755 1 Cr d 1 + 88 -0.181509 2 Cr d 1 83 -0.176314 2 Cr d 1 Vector 37 Occ=0.000000D+00 E= 8.256094D-02 Symmetry=a1 - MO Center= 1.2D-29, -2.1D-29, -4.9D-01, r^2= 1.0D+01 + MO Center= -1.9D-30, -1.7D-30, -4.9D-01, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 3.862887 1 Cr s 60 -2.869822 2 Cr s 26 2.319784 1 Cr pz 7 -1.421767 1 Cr s - 61 -1.007343 2 Cr s 44 0.639907 1 Cr d 0 + 61 -1.007344 2 Cr s 44 0.639907 1 Cr d 0 97 0.344733 2 Cr d 0 6 0.273372 1 Cr s 59 0.246850 2 Cr s 23 0.162589 1 Cr pz Vector 38 Occ=0.000000D+00 E= 1.681134D-01 Symmetry=a1 - MO Center= 5.2D-16, -2.0D-16, 2.3D-01, r^2= 5.7D+00 + MO Center= 3.2D-16, 2.0D-15, 2.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 -0.708263 2 Cr d 2 46 -0.429775 1 Cr d 2 @@ -6172,127 +6219,127 @@ File balance: exchanges= 1 moved= 2 time= 0.0 31 0.152650 1 Cr d 2 Vector 39 Occ=0.000000D+00 E= 1.681134D-01 Symmetry=a2 - MO Center= -6.9D-16, 1.4D-15, 2.3D-01, r^2= 5.7D+00 + MO Center= -1.5D-15, -2.1D-15, 2.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.708263 2 Cr d -2 42 0.429775 1 Cr d -2 - 37 -0.180459 1 Cr d -2 90 -0.167597 2 Cr d -2 - 27 -0.152650 1 Cr d -2 + 95 -0.708263 2 Cr d -2 42 -0.429775 1 Cr d -2 + 37 0.180459 1 Cr d -2 90 0.167597 2 Cr d -2 + 27 0.152650 1 Cr d -2 - Vector 40 Occ=0.000000D+00 E= 2.193032D-01 Symmetry=b2 - MO Center= 4.1D-17, 9.6D-17, 2.1D-02, r^2= 7.2D+00 + Vector 40 Occ=0.000000D+00 E= 2.193032D-01 Symmetry=b1 + MO Center= 1.6D-15, -2.8D-16, 2.1D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 0.928545 2 Cr d -1 43 -0.657741 1 Cr d -1 + 98 0.928545 2 Cr d 1 45 -0.657740 1 Cr d 1 + 24 -0.531459 1 Cr px 74 0.176203 2 Cr px + 40 0.164038 1 Cr d 1 + + Vector 41 Occ=0.000000D+00 E= 2.193032D-01 Symmetry=b2 + MO Center= 2.0D-16, 1.7D-15, 2.1D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.928545 2 Cr d -1 43 -0.657740 1 Cr d -1 25 0.531459 1 Cr py 75 -0.176203 2 Cr py 38 0.164038 1 Cr d -1 - Vector 41 Occ=0.000000D+00 E= 2.193032D-01 Symmetry=b1 - MO Center= 1.3D-15, 7.5D-17, 2.1D-02, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -0.928545 2 Cr d 1 45 0.657741 1 Cr d 1 - 24 0.531459 1 Cr px 74 -0.176203 2 Cr px - 40 -0.164038 1 Cr d 1 - Vector 42 Occ=0.000000D+00 E= 2.330346D-01 Symmetry=a1 - MO Center= 7.8D-16, 4.5D-15, 1.9D-02, r^2= 7.5D+00 + MO Center= 1.7D-15, 1.3D-15, 1.9D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.193463 1 Cr s 7 1.134200 1 Cr s - 97 -1.049843 2 Cr d 0 61 1.028330 2 Cr s - 60 -0.810046 2 Cr s 44 0.790129 1 Cr d 0 - 26 -0.658656 1 Cr pz 23 0.563941 1 Cr pz - 76 0.539893 2 Cr pz 79 -0.250203 2 Cr pz + 8 -1.193464 1 Cr s 7 1.134199 1 Cr s + 97 -1.049843 2 Cr d 0 61 1.028331 2 Cr s + 60 -0.810045 2 Cr s 44 0.790129 1 Cr d 0 + 26 -0.658657 1 Cr pz 23 0.563941 1 Cr pz + 76 0.539893 2 Cr pz 79 -0.250204 2 Cr pz Vector 43 Occ=0.000000D+00 E= 2.482577D-01 Symmetry=a1 - MO Center= -2.3D-15, 3.8D-15, -2.3D-01, r^2= 7.2D+00 + MO Center= 2.2D-15, 2.5D-15, -2.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 1.253415 1 Cr d 2 99 -1.124701 2 Cr d 2 - 41 -0.180341 1 Cr d 2 + 46 -1.253415 1 Cr d 2 99 1.124701 2 Cr d 2 + 41 0.180341 1 Cr d 2 Vector 44 Occ=0.000000D+00 E= 2.482578D-01 Symmetry=a2 - MO Center= 1.1D-14, 1.6D-14, -2.3D-01, r^2= 7.2D+00 + MO Center= 8.2D-16, 6.2D-15, -2.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -1.253415 1 Cr d -2 95 1.124701 2 Cr d -2 - 37 0.180341 1 Cr d -2 + 42 1.253415 1 Cr d -2 95 -1.124701 2 Cr d -2 + 37 -0.180341 1 Cr d -2 - Vector 45 Occ=0.000000D+00 E= 2.786164D-01 Symmetry=b1 - MO Center= 5.2D-15, -1.6D-14, 5.3D-01, r^2= 8.8D+00 + Vector 45 Occ=0.000000D+00 E= 2.786163D-01 Symmetry=b2 + MO Center= -7.3D-16, -3.9D-15, 5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 3.929307 2 Cr px 24 -3.553721 1 Cr px - 98 2.143800 2 Cr d 1 45 1.953272 1 Cr d 1 - 74 -0.398240 2 Cr px 21 -0.247146 1 Cr px - 71 0.207693 2 Cr px 40 -0.179533 1 Cr d 1 + 78 3.929307 2 Cr py 25 -3.553721 1 Cr py + 96 -2.143800 2 Cr d -1 43 -1.953272 1 Cr d -1 + 75 -0.398240 2 Cr py 22 -0.247146 1 Cr py + 72 0.207693 2 Cr py 38 0.179533 1 Cr d -1 - Vector 46 Occ=0.000000D+00 E= 2.786164D-01 Symmetry=b2 - MO Center= -1.0D-14, -6.1D-15, 5.3D-01, r^2= 8.8D+00 + Vector 46 Occ=0.000000D+00 E= 2.786163D-01 Symmetry=b1 + MO Center= -3.7D-15, -6.2D-15, 5.3D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 -3.929307 2 Cr py 25 3.553721 1 Cr py - 96 2.143800 2 Cr d -1 43 1.953272 1 Cr d -1 - 75 0.398240 2 Cr py 22 0.247146 1 Cr py - 72 -0.207693 2 Cr py 38 -0.179533 1 Cr d -1 + 77 -3.929307 2 Cr px 24 3.553721 1 Cr px + 98 -2.143800 2 Cr d 1 45 -1.953272 1 Cr d 1 + 74 0.398240 2 Cr px 21 0.247146 1 Cr px + 71 -0.207693 2 Cr px 40 0.179533 1 Cr d 1 Vector 47 Occ=0.000000D+00 E= 3.037274D-01 Symmetry=b1 - MO Center= 6.2D-16, -2.0D-15, -5.6D-01, r^2= 5.6D+00 + MO Center= -6.2D-16, 2.0D-15, -5.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.815847 1 Cr px 45 1.148520 1 Cr d 1 - 74 1.058801 2 Cr px 21 0.926426 1 Cr px - 77 0.757615 2 Cr px 98 0.365513 2 Cr d 1 - 18 -0.324879 1 Cr px 71 -0.281343 2 Cr px + 24 1.815847 1 Cr px 45 -1.148520 1 Cr d 1 + 74 -1.058801 2 Cr px 21 -0.926426 1 Cr px + 77 -0.757614 2 Cr px 98 -0.365513 2 Cr d 1 + 18 0.324879 1 Cr px 71 0.281343 2 Cr px Vector 48 Occ=0.000000D+00 E= 3.037274D-01 Symmetry=b2 - MO Center= 3.2D-16, -7.3D-16, -5.6D-01, r^2= 5.6D+00 + MO Center= 1.4D-15, -2.6D-15, -5.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.815847 1 Cr py 43 1.148520 1 Cr d -1 - 75 -1.058801 2 Cr py 22 -0.926426 1 Cr py - 78 -0.757615 2 Cr py 96 0.365513 2 Cr d -1 - 19 0.324879 1 Cr py 72 0.281343 2 Cr py + 25 -1.815847 1 Cr py 43 -1.148520 1 Cr d -1 + 75 1.058801 2 Cr py 22 0.926426 1 Cr py + 78 0.757614 2 Cr py 96 -0.365513 2 Cr d -1 + 19 -0.324879 1 Cr py 72 -0.281343 2 Cr py Vector 49 Occ=0.000000D+00 E= 3.041484D-01 Symmetry=a1 - MO Center= 6.4D-17, 7.0D-17, 6.2D-01, r^2= 9.5D+00 + MO Center= 2.2D-16, -2.9D-16, 6.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -5.873048 1 Cr s 79 -5.731133 2 Cr pz - 61 5.141648 2 Cr s 97 2.498285 2 Cr d 0 - 8 -2.434033 1 Cr s 44 1.584644 1 Cr d 0 - 23 -1.073849 1 Cr pz 26 0.779792 1 Cr pz - 60 0.394452 2 Cr s 59 -0.301474 2 Cr s + 7 5.873046 1 Cr s 79 5.731132 2 Cr pz + 61 -5.141646 2 Cr s 97 -2.498285 2 Cr d 0 + 8 2.434032 1 Cr s 44 -1.584645 1 Cr d 0 + 23 1.073848 1 Cr pz 26 -0.779793 1 Cr pz + 60 -0.394450 2 Cr s 59 0.301474 2 Cr s Vector 50 Occ=0.000000D+00 E= 3.210395D-01 Symmetry=a1 - MO Center= -4.0D-30, 5.9D-31, -6.9D-01, r^2= 1.2D+01 + MO Center= 5.1D-15, 1.3D-15, -6.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -11.380021 1 Cr s 60 10.674380 2 Cr s - 61 10.536687 2 Cr s 7 -8.949190 1 Cr s - 26 -8.370536 1 Cr pz 79 -6.226263 2 Cr pz - 44 -2.201530 1 Cr d 0 76 -1.713415 2 Cr pz - 23 -1.266726 1 Cr pz 97 0.857819 2 Cr d 0 + 8 -11.380021 1 Cr s 60 10.674378 2 Cr s + 61 10.536687 2 Cr s 7 -8.949189 1 Cr s + 26 -8.370535 1 Cr pz 79 -6.226263 2 Cr pz + 44 -2.201530 1 Cr d 0 76 -1.713414 2 Cr pz + 23 -1.266726 1 Cr pz 97 0.857820 2 Cr d 0 Vector 51 Occ=0.000000D+00 E= 3.762632D-01 Symmetry=a1 - MO Center= -4.2D-16, -4.1D-16, -4.2D-02, r^2= 5.5D+00 + MO Center= -1.1D-15, -1.0D-15, -4.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.744738 1 Cr s 60 1.609814 2 Cr s - 44 -1.379065 1 Cr d 0 97 -1.359650 2 Cr d 0 - 26 -1.065597 1 Cr pz 79 1.060640 2 Cr pz - 8 -1.008702 1 Cr s 61 -0.946526 2 Cr s - 76 0.809253 2 Cr pz 23 -0.730406 1 Cr pz + 7 -1.744738 1 Cr s 60 -1.609814 2 Cr s + 44 1.379065 1 Cr d 0 97 1.359650 2 Cr d 0 + 26 1.065596 1 Cr pz 79 -1.060640 2 Cr pz + 8 1.008702 1 Cr s 61 0.946526 2 Cr s + 76 -0.809253 2 Cr pz 23 0.730406 1 Cr pz - Vector 52 Occ=0.000000D+00 E= 5.139409D-01 Symmetry=b2 - MO Center= -1.4D-16, 3.1D-18, -6.2D-02, r^2= 5.3D+00 + Vector 52 Occ=0.000000D+00 E= 5.139409D-01 Symmetry=b1 + MO Center= -5.4D-15, 6.6D-17, -6.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 2.001895 2 Cr py 25 -1.945355 1 Cr py - 96 -1.887340 2 Cr d -1 43 -1.883146 1 Cr d -1 - 22 -1.845985 1 Cr py 75 1.731218 2 Cr py - 19 0.385050 1 Cr py 72 -0.337923 2 Cr py + 77 -2.001895 2 Cr px 24 1.945354 1 Cr px + 98 -1.887340 2 Cr d 1 45 -1.883146 1 Cr d 1 + 21 1.845985 1 Cr px 74 -1.731218 2 Cr px + 18 -0.385050 1 Cr px 71 0.337923 2 Cr px alpha - beta orbital overlaps @@ -6300,42 +6347,42 @@ File balance: exchanges= 1 moved= 2 time= 0.0 alpha 1 2 3 4 5 6 7 8 9 10 - beta 2 1 4 3 10 9 8 7 5 6 + beta 2 1 4 3 9 10 8 7 6 5 overlap 0.955 0.955 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 13 16 17 15 14 18 19 20 + beta 12 11 13 17 16 14 15 18 19 20 overlap 0.761 0.761 0.962 0.929 0.929 0.929 0.929 0.962 0.967 0.967 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 26 27 25 23 24 31 30 29 + beta 21 22 26 27 25 23 24 30 31 28 overlap 0.963 0.970 0.728 0.728 0.969 0.728 0.728 0.914 0.914 0.914 alpha 31 32 33 34 35 36 37 38 39 40 - beta 28 32 33 34 36 35 37 38 39 40 + beta 29 32 33 34 35 36 37 38 39 41 overlap 0.914 0.956 0.989 0.881 0.992 0.992 0.880 0.969 0.969 0.993 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 44 45 46 47 48 49 50 + beta 40 42 43 44 45 46 47 48 49 50 overlap 0.993 0.991 0.974 0.974 0.810 0.810 0.807 0.807 0.792 0.795 alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 53 52 54 55 56 57 58 59 60 + beta 51 52 53 54 55 56 58 57 59 60 overlap 0.998 0.993 0.993 0.998 0.945 0.945 0.990 0.990 0.945 0.945 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 69 68 71 + beta 61 62 63 64 65 66 67 68 69 70 overlap 0.868 0.989 0.989 0.868 0.997 0.997 0.999 0.999 0.999 0.912 alpha 71 72 73 74 75 76 77 78 79 80 - beta 70 72 73 74 75 76 77 79 78 80 + beta 71 73 72 74 75 76 77 78 79 80 overlap 0.912 0.912 0.912 0.994 0.997 0.997 0.994 0.999 0.999 0.999 @@ -6345,12 +6392,12 @@ File balance: exchanges= 1 moved= 2 time= 0.0 alpha 91 92 93 94 95 96 97 98 99 100 - beta 87 93 92 94 95 96 97 98 100 99 + beta 87 93 92 94 95 96 97 98 99 100 overlap 0.787 0.907 0.907 0.991 0.989 0.990 0.996 0.996 0.997 0.997 alpha 101 102 103 104 105 106 - beta 101 102 103 104 105 106 + beta 102 101 103 104 105 106 overlap 0.997 0.997 1.000 1.000 1.000 1.000 -------------------------- @@ -6365,8 +6412,8 @@ File balance: exchanges= 1 moved= 2 time= 0.0 moments of inertia (a.u.) ------------------ - 264.877738481877 0.000000000000 0.000000000000 - 0.000000000000 264.877738481877 0.000000000000 + 264.877754186016 0.000000000000 0.000000000000 + 0.000000000000 264.877754186016 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Multipole analysis of the density @@ -6378,17 +6425,17 @@ File balance: exchanges= 1 moved= 2 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.000023 4.213784 -4.213807 0.000000 + 1 0 0 1 -0.000023 4.213785 -4.213808 0.000000 2 2 0 0 -25.221675 -12.610838 -12.610837 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -25.221675 -12.610838 -12.610837 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -22.112589 -72.251945 -72.251952 122.391308 + 2 0 0 2 -22.112588 -72.251948 -72.251955 122.391315 - Parallel integral file used 70 records with 0 large values + Parallel integral file used 71 records with 0 large values Line search: step= 1.00 grad=-1.6D-05 hess= 8.3D-06 energy= -2088.388240 mode=accept @@ -6406,8 +6453,8 @@ File balance: exchanges= 1 moved= 2 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 cr 24.0000 0.00000000 0.00000000 -0.84499830 - 2 cr 24.0000 0.00000000 0.00000000 0.84499830 + 1 cr 24.0000 0.00000000 0.00000000 -0.84499832 + 2 cr 24.0000 0.00000000 0.00000000 0.84499832 Atomic Mass ----------- @@ -6415,7 +6462,7 @@ File balance: exchanges= 1 moved= 2 time= 0.0 cr 51.940500 - Effective nuclear repulsion energy (a.u.) 180.3590000058 + Effective nuclear repulsion energy (a.u.) 180.3589946593 Nuclear Dipole moment (a.u.) ---------------------------- @@ -6435,6 +6482,7 @@ File balance: exchanges= 1 moved= 2 time= 0.0 1 2 + NWChem DFT Module ----------------- @@ -6445,7 +6493,7 @@ File balance: exchanges= 1 moved= 2 time= 0.0 The DFT is already converged - Total DFT energy = -2088.388239821406 + Total DFT energy = -2088.388239820739 @@ -6473,14 +6521,14 @@ File balance: exchanges= 1 moved= 2 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.03 | 19.93 | + | CPU | 0.01 | 7.22 | ---------------------------------------- - | WALL | 0.03 | 19.94 | + | WALL | 0.01 | 7.22 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -2088.38823982 -7.7D-06 0.00008 0.00008 0.00290 0.00503 149.3 +@ 2 -2088.38823982 -7.7D-06 0.00008 0.00008 0.00290 0.00503 63.8 ok ok @@ -6494,6 +6542,7 @@ File balance: exchanges= 1 moved= 2 time= 0.0 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.69000 -0.00008 + NWChem DFT Module ----------------- @@ -6564,7 +6613,6 @@ File balance: exchanges= 1 moved= 2 time= 0.0 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-10 - Spatial weight screening/radius(au): 2.29D+01 Loading old vectors from job with title : @@ -6581,12 +6629,12 @@ Cr2 dimer - Antiferromagnetic solution Orbital symmetries: - 1 a1 2 a1 3 a1 4 a1 5 b2 - 6 b1 7 a1 8 a1 9 b2 10 b1 - 11 a1 12 a1 13 a1 14 b1 15 b2 - 16 b1 17 b2 18 a1 19 b1 20 b2 + 1 a1 2 a1 3 a1 4 a1 5 b1 + 6 b2 7 a1 8 a1 9 b1 10 b2 + 11 a1 12 a1 13 a1 14 b2 15 b1 + 16 b2 17 b1 18 a1 19 b2 20 b1 21 a1 22 a1 23 a1 24 a2 25 a1 - 26 a1 27 a2 28 b2 29 b1 30 b1 + 26 a1 27 a2 28 b1 29 b2 30 b1 31 b2 32 a1 33 a1 34 a1 @@ -6602,58 +6650,33 @@ Cr2 dimer - Antiferromagnetic solution 1 a1 2 a1 3 a1 4 a1 5 b2 6 b1 7 a1 8 a1 9 b1 10 b2 11 a1 12 a1 13 a1 14 b2 15 b1 - 16 b1 17 b2 18 a1 19 b1 20 b2 + 16 b1 17 b2 18 a1 19 b2 20 b1 21 a1 22 a1 23 a1 24 a2 25 a1 - 26 a1 27 a2 28 b2 29 b1 30 b1 + 26 a1 27 a2 28 b1 29 b2 30 b1 31 b2 32 a1 33 a1 34 a1 - Time after variat. SCF: 146.1 - sigma= .10D-02 eFermi= 0.00000 T*S= -2.12E-37 nel(1)= 24.00 nel(2)= 24.00 + Time after variat. SCF: 60.7 + sigma= .10D-02 eFermi= 0.00000 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - Time prior to 1st pass: 146.1 + Time prior to 1st pass: 60.7 - Integral file = ./dft_cr2.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 83 Max. records in file = 24024 + Max. records in memory = 42 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 2.390D+05 #integrals = 3.023D+06 #direct = 0.0% #cached =100.0% + #quartets = 2.390D+05 #integrals = 3.024D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 1 moved= 1 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./dft_cr2.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = 128126 + Max. records in memory = 13 Max. recs in file = 111204 - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09191 T*S= -8.95E-64 nel(1)= 24.00 nel(2)= 24.00 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 7.36 7355765 - Stack Space remaining (MW): 13.11 13106001 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2088.3882397822 -2.27D+03 2.79D-06 6.86D-08 153.3 - 2.63D-06 6.81D-08 - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging @@ -6667,27 +6690,52 @@ File balance: exchanges= 1 moved= 1 time= 0.0 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09195 T*S= -3.67E-64 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.09191 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 2 -2088.3882398178 -3.56D-08 1.88D-06 3.65D-08 154.4 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.47 13467009 + Stack Space remaining (MW): 16.38 16382801 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2088.3882397818 -2.27D+03 2.79D-06 6.86D-08 63.5 + 2.63D-06 6.81D-08 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09195 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 2 -2088.3882398174 -3.56D-08 1.88D-06 3.65D-08 64.1 2.88D-06 5.44D-08 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09195 T*S= -3.63E-64 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.09195 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 3 -2088.3882395853 2.32D-07 2.67D-06 1.09D-06 155.5 + d= 0,ls=0.0,diis 3 -2088.3882395855 2.32D-07 2.67D-06 1.09D-06 64.6 2.41D-06 1.12D-06 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -6701,12 +6749,12 @@ File balance: exchanges= 1 moved= 1 time= 0.0 Symmetry fudging - !! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09193 T*S= -5.31E-64 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.09193 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 4 -2088.3882397783 -1.93D-07 8.33D-07 2.59D-07 156.6 - 1.34D-06 2.43D-07 + d= 0,ls=0.0,diis 4 -2088.3882397778 -1.92D-07 8.34D-07 2.60D-07 65.2 + 1.34D-06 2.44D-07 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -6719,12 +6767,48 @@ File balance: exchanges= 1 moved= 1 time= 0.0 Symmetry fudging + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09193 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 5 -2088.3882398372 -5.94D-08 5.46D-07 9.52D-10 65.7 + 5.02D-07 6.29D-10 + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09193 T*S= -5.12E-64 nel(1)= 24.00 nel(2)= 24.00 + Symmetry fudging - d= 0,ls=0.0,diis 5 -2088.3882398375 -5.93D-08 5.46D-07 9.51D-10 157.7 - 5.02D-07 6.29D-10 + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09193 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 6 -2088.3882398390 -1.81D-09 7.23D-07 4.52D-10 66.2 + 7.70D-07 5.12D-10 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09193 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 7 -2088.3882398403 -1.36D-09 4.51D-07 9.29D-11 66.8 + 3.78D-07 2.60D-11 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -6733,100 +6817,71 @@ File balance: exchanges= 1 moved= 1 time= 0.0 !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09193 T*S= -4.84E-64 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 6 -2088.3882398394 -1.82D-09 7.23D-07 4.52D-10 158.8 - 7.70D-07 5.12D-10 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09193 T*S= -4.80E-64 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 7 -2088.3882398407 -1.36D-09 4.51D-07 9.30D-11 160.0 - 3.78D-07 2.60D-11 - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + sigma= .10D-02 eFermi= -0.09193 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09193 T*S= -4.74E-64 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 8 -2088.3882398409 -2.13D-10 3.10D-08 2.66D-11 161.1 + d= 0,ls=0.0,diis 8 -2088.3882398405 -2.15D-10 3.11D-08 2.65D-11 67.3 1.05D-07 3.93D-11 - Total DFT energy = -2088.388239840933 - One electron energy = -3234.682777563768 - Coulomb energy = 1062.824959369128 - Exchange-Corr. energy = -96.861624432096 - Nuclear repulsion energy = 180.331202785804 + Total DFT energy = -2088.388239840545 + One electron energy = -3234.682760061250 + Coulomb energy = 1062.824950877493 + Exchange-Corr. energy = -96.861624430232 + Nuclear repulsion energy = 180.331193773444 - Numeric. integr. density = 48.000000202851 + Numeric. integr. density = 48.000000202849 - Total iterative time = 15.0s + Total iterative time = 6.6s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 15 Occ=1.000000D+00 E=-1.700213D+00 Symmetry=b1 - MO Center= 5.0D-16, 1.2D-30, -7.8D-01, r^2= 4.0D-01 + Vector 14 Occ=1.000000D+00 E=-1.700213D+00 Symmetry=b1 + MO Center= -2.9D-18, 9.9D-33, -7.8D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.773098 1 Cr px 12 0.355831 1 Cr px 15 -0.319457 1 Cr px - Vector 16 Occ=1.000000D+00 E=-1.614057D+00 Symmetry=b2 - MO Center= -5.6D-31, -1.7D-16, 7.8D-01, r^2= 4.1D-01 + Vector 15 Occ=1.000000D+00 E=-1.700213D+00 Symmetry=b2 + MO Center= 1.9D-33, -2.9D-18, -7.8D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 -0.774657 2 Cr py 66 0.355052 2 Cr py - 69 -0.318823 2 Cr py 19 0.155894 1 Cr py + 19 -0.773098 1 Cr py 13 0.355831 1 Cr py + 16 -0.319457 1 Cr py - Vector 17 Occ=1.000000D+00 E=-1.614057D+00 Symmetry=b1 - MO Center= -2.4D-17, -3.9D-31, 7.8D-01, r^2= 4.1D-01 + Vector 16 Occ=1.000000D+00 E=-1.614057D+00 Symmetry=b1 + MO Center= -7.6D-19, 6.5D-33, 7.8D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 -0.774657 2 Cr px 65 0.355052 2 Cr px - 68 -0.318823 2 Cr px 18 0.155894 1 Cr px + 71 0.774657 2 Cr px 65 -0.355052 2 Cr px + 68 0.318823 2 Cr px 18 -0.155894 1 Cr px + + Vector 17 Occ=1.000000D+00 E=-1.614057D+00 Symmetry=b2 + MO Center= 2.4D-33, -7.4D-19, 7.8D-01, r^2= 4.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.774657 2 Cr py 66 -0.355052 2 Cr py + 69 0.318823 2 Cr py 19 -0.155894 1 Cr py Vector 18 Occ=1.000000D+00 E=-1.584045D+00 Symmetry=a1 - MO Center= -2.4D-16, -2.4D-16, 2.3D-01, r^2= 1.0D+00 + MO Center= -1.9D-16, -2.5D-16, 2.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.647063 2 Cr pz 20 0.504023 1 Cr pz - 67 -0.296026 2 Cr pz 70 0.267620 2 Cr pz - 14 -0.230582 1 Cr pz 17 0.210179 1 Cr pz + 73 -0.647063 2 Cr pz 20 -0.504023 1 Cr pz + 67 0.296026 2 Cr pz 70 -0.267620 2 Cr pz + 14 0.230582 1 Cr pz 17 -0.210179 1 Cr pz Vector 19 Occ=1.000000D+00 E=-2.122613D-01 Symmetry=b2 - MO Center= -1.0D-31, 3.7D-16, -2.1D-01, r^2= 1.3D+00 + MO Center= -3.5D-32, 2.3D-16, -2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.318424 1 Cr d -1 28 0.306865 1 Cr d -1 @@ -6834,15 +6889,15 @@ File balance: exchanges= 1 moved= 1 time= 0.0 81 -0.223552 2 Cr d -1 91 -0.210396 2 Cr d -1 Vector 20 Occ=1.000000D+00 E=-2.122613D-01 Symmetry=b1 - MO Center= 2.0D-16, -1.7D-32, -2.1D-01, r^2= 1.3D+00 + MO Center= 2.3D-16, -3.4D-32, -2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -0.318424 1 Cr d 1 30 -0.306865 1 Cr d 1 - 40 -0.285047 1 Cr d 1 88 0.234386 2 Cr d 1 - 83 0.223552 2 Cr d 1 93 0.210396 2 Cr d 1 + 35 0.318424 1 Cr d 1 30 0.306865 1 Cr d 1 + 40 0.285047 1 Cr d 1 88 -0.234386 2 Cr d 1 + 83 -0.223552 2 Cr d 1 93 -0.210396 2 Cr d 1 Vector 21 Occ=1.000000D+00 E=-2.050114D-01 Symmetry=a1 - MO Center= 1.1D-18, 2.1D-15, -2.3D-01, r^2= 1.6D+00 + MO Center= -4.4D-16, -3.9D-16, -2.3D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.320921 1 Cr d 0 29 0.304185 1 Cr d 0 @@ -6851,7 +6906,7 @@ File balance: exchanges= 1 moved= 1 time= 0.0 92 0.185906 2 Cr d 0 Vector 22 Occ=1.000000D+00 E=-1.565154D-01 Symmetry=a1 - MO Center= -8.7D-15, 8.0D-16, -3.5D-01, r^2= 4.4D+00 + MO Center= 2.0D-16, 1.3D-16, -3.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.434921 1 Cr s 8 -0.385919 1 Cr s @@ -6860,37 +6915,37 @@ File balance: exchanges= 1 moved= 1 time= 0.0 58 0.176772 2 Cr s 61 -0.175736 2 Cr s Vector 23 Occ=1.000000D+00 E=-1.544333D-01 Symmetry=a1 - MO Center= -1.0D-14, 4.6D-15, -6.1D-01, r^2= 1.2D+00 + MO Center= -1.4D-15, 1.8D-16, -6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 -0.378575 1 Cr d 2 31 -0.371962 1 Cr d 2 41 -0.344737 1 Cr d 2 46 -0.160318 1 Cr d 2 Vector 24 Occ=1.000000D+00 E=-1.544332D-01 Symmetry=a2 - MO Center= 2.3D-15, 7.4D-16, -6.1D-01, r^2= 1.2D+00 + MO Center= -4.3D-16, -4.8D-16, -6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -0.378574 1 Cr d -2 27 -0.371962 1 Cr d -2 - 37 -0.344737 1 Cr d -2 42 -0.160318 1 Cr d -2 + 32 0.378574 1 Cr d -2 27 0.371962 1 Cr d -2 + 37 0.344737 1 Cr d -2 42 0.160318 1 Cr d -2 Vector 25 Occ=0.000000D+00 E=-8.017194D-02 Symmetry=a1 - MO Center= 3.1D-15, -4.9D-15, 2.7D-01, r^2= 7.6D+00 + MO Center= 4.8D-31, 2.7D-31, 2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -1.428375 2 Cr s 8 1.299431 1 Cr s - 7 0.592185 1 Cr s 60 -0.579516 2 Cr s - 59 0.209514 2 Cr s 79 0.165989 2 Cr pz + 61 1.428375 2 Cr s 8 -1.299430 1 Cr s + 7 -0.592185 1 Cr s 60 0.579516 2 Cr s + 59 -0.209514 2 Cr s 79 -0.165989 2 Cr pz - Vector 26 Occ=0.000000D+00 E=-5.645990D-02 Symmetry=a1 - MO Center= 4.5D-14, -1.4D-14, 6.1D-01, r^2= 1.2D+00 + Vector 26 Occ=0.000000D+00 E=-5.645989D-02 Symmetry=a1 + MO Center= -2.8D-15, -5.0D-15, 6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 -0.376877 2 Cr d 2 84 -0.370452 2 Cr d 2 94 -0.350348 2 Cr d 2 99 -0.247539 2 Cr d 2 36 0.180872 1 Cr d 2 31 0.178143 1 Cr d 2 - Vector 27 Occ=0.000000D+00 E=-5.645981D-02 Symmetry=a2 - MO Center= 3.6D-15, -1.1D-14, 6.1D-01, r^2= 1.2D+00 + Vector 27 Occ=0.000000D+00 E=-5.645980D-02 Symmetry=a2 + MO Center= -1.6D-15, -2.3D-15, 6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 -0.376877 2 Cr d -2 80 -0.370452 2 Cr d -2 @@ -6898,77 +6953,68 @@ File balance: exchanges= 1 moved= 1 time= 0.0 32 0.180872 1 Cr d -2 27 0.178143 1 Cr d -2 Vector 28 Occ=0.000000D+00 E=-4.921451D-02 Symmetry=b1 - MO Center= -3.7D-15, 8.9D-15, -7.6D-01, r^2= 4.5D+00 + MO Center= 3.3D-15, 3.1D-15, -7.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -0.604424 1 Cr px 18 0.182695 1 Cr px - 77 -0.175596 2 Cr px 21 -0.174063 1 Cr px - 35 -0.154027 1 Cr d 1 30 -0.152438 1 Cr d 1 + 24 0.604423 1 Cr px 18 -0.182695 1 Cr px + 77 0.175596 2 Cr px 21 0.174063 1 Cr px + 35 0.154027 1 Cr d 1 30 0.152438 1 Cr d 1 Vector 29 Occ=0.000000D+00 E=-4.921451D-02 Symmetry=b2 - MO Center= -9.3D-15, 8.6D-15, -7.6D-01, r^2= 4.5D+00 + MO Center= 2.0D-15, 4.0D-15, -7.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -0.604424 1 Cr py 19 0.182695 1 Cr py - 78 -0.175596 2 Cr py 22 -0.174063 1 Cr py - 33 0.154027 1 Cr d -1 28 0.152438 1 Cr d -1 + 25 0.604423 1 Cr py 19 -0.182695 1 Cr py + 78 0.175596 2 Cr py 22 0.174063 1 Cr py + 33 -0.154027 1 Cr d -1 28 -0.152438 1 Cr d -1 - Vector 30 Occ=0.000000D+00 E=-3.287147D-02 Symmetry=b1 - MO Center= -2.5D-14, 5.0D-16, 9.0D-01, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 77 -0.551674 2 Cr px 88 0.259455 2 Cr d 1 - 83 0.256965 2 Cr d 1 93 0.250020 2 Cr d 1 - 30 0.172876 1 Cr d 1 35 0.170391 1 Cr d 1 - 40 0.167155 1 Cr d 1 98 0.162436 2 Cr d 1 - - Vector 31 Occ=0.000000D+00 E=-3.287147D-02 Symmetry=b2 - MO Center= 4.5D-15, -1.7D-15, 9.0D-01, r^2= 3.3D+00 + Vector 30 Occ=0.000000D+00 E=-3.287147D-02 Symmetry=b2 + MO Center= -7.8D-16, 4.8D-16, 9.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 -0.551674 2 Cr py 86 -0.259455 2 Cr d -1 81 -0.256965 2 Cr d -1 91 -0.250020 2 Cr d -1 - 28 -0.172876 1 Cr d -1 33 -0.170391 1 Cr d -1 + 28 -0.172876 1 Cr d -1 33 -0.170390 1 Cr d -1 38 -0.167155 1 Cr d -1 96 -0.162436 2 Cr d -1 - Vector 32 Occ=0.000000D+00 E=-8.801857D-03 Symmetry=a1 - MO Center= -6.0D-16, -9.0D-16, 3.2D-01, r^2= 2.5D+00 + Vector 31 Occ=0.000000D+00 E=-3.287147D-02 Symmetry=b1 + MO Center= 9.9D-16, -9.3D-16, 9.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.762804 1 Cr s 61 0.705215 2 Cr s - 60 0.357361 2 Cr s 26 -0.335511 1 Cr pz - 92 0.308809 2 Cr d 0 87 0.307139 2 Cr d 0 - 97 0.307064 2 Cr d 0 82 0.305622 2 Cr d 0 - 44 -0.290196 1 Cr d 0 7 -0.252133 1 Cr s + 77 -0.551674 2 Cr px 88 0.259455 2 Cr d 1 + 83 0.256965 2 Cr d 1 93 0.250020 2 Cr d 1 + 30 0.172876 1 Cr d 1 35 0.170390 1 Cr d 1 + 40 0.167155 1 Cr d 1 98 0.162436 2 Cr d 1 + + Vector 32 Occ=0.000000D+00 E=-8.801867D-03 Symmetry=a1 + MO Center= -1.2D-16, -1.8D-16, 3.2D-01, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.762804 1 Cr s 61 -0.705215 2 Cr s + 60 -0.357360 2 Cr s 26 0.335511 1 Cr pz + 92 -0.308809 2 Cr d 0 87 -0.307139 2 Cr d 0 + 97 -0.307064 2 Cr d 0 82 -0.305622 2 Cr d 0 + 44 0.290196 1 Cr d 0 7 0.252132 1 Cr s Vector 33 Occ=0.000000D+00 E= 3.195782D-02 Symmetry=a1 - MO Center= -7.3D-16, -3.1D-15, -1.5D-01, r^2= 8.6D+00 + MO Center= -1.5D-15, -1.4D-15, -1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 1.025916 2 Cr pz 26 -0.848628 1 Cr pz + 79 1.025915 2 Cr pz 26 -0.848628 1 Cr pz 8 0.535763 1 Cr s 6 0.170786 1 Cr s Vector 34 Occ=0.000000D+00 E= 6.642439D-02 Symmetry=a1 - MO Center= -5.6D-17, -1.1D-15, -4.7D-01, r^2= 1.8D+01 + MO Center= 2.8D-15, 2.6D-15, -4.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -9.383853 1 Cr s 61 8.705517 2 Cr s - 26 -4.242454 1 Cr pz 79 -3.636451 2 Cr pz - 60 2.837462 2 Cr s 7 -1.836108 1 Cr s + 8 -9.383852 1 Cr s 61 8.705516 2 Cr s + 26 -4.242453 1 Cr pz 79 -3.636450 2 Cr pz + 60 2.837461 2 Cr s 7 -1.836107 1 Cr s 23 -0.614951 1 Cr pz 76 -0.584009 2 Cr pz 44 -0.550502 1 Cr d 0 97 0.330626 2 Cr d 0 - Vector 35 Occ=0.000000D+00 E= 7.568390D-02 Symmetry=b2 - MO Center= -1.2D-15, 9.3D-15, -4.2D-03, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 78 -2.162032 2 Cr py 25 2.149751 1 Cr py - 96 0.545975 2 Cr d -1 43 0.484953 1 Cr d -1 - 86 0.194008 2 Cr d -1 81 0.187742 2 Cr d -1 - 33 0.181483 1 Cr d -1 28 0.176288 1 Cr d -1 - - Vector 36 Occ=0.000000D+00 E= 7.568390D-02 Symmetry=b1 - MO Center= 3.4D-17, 2.9D-16, -4.2D-03, r^2= 8.4D+00 + Vector 35 Occ=0.000000D+00 E= 7.568390D-02 Symmetry=b1 + MO Center= -5.2D-15, -8.3D-17, -4.2D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 2.162032 2 Cr px 24 -2.149751 1 Cr px @@ -6976,26 +7022,35 @@ File balance: exchanges= 1 moved= 1 time= 0.0 88 0.194008 2 Cr d 1 83 0.187742 2 Cr d 1 35 0.181483 1 Cr d 1 30 0.176288 1 Cr d 1 - Vector 37 Occ=0.000000D+00 E= 8.257355D-02 Symmetry=a1 - MO Center= 4.1D-30, 9.3D-31, 4.9D-01, r^2= 1.0D+01 + Vector 36 Occ=0.000000D+00 E= 7.568390D-02 Symmetry=b2 + MO Center= 3.3D-16, -4.6D-15, -4.2D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -3.863273 2 Cr s 7 2.869290 1 Cr s - 79 2.319683 2 Cr pz 60 1.421646 2 Cr s - 8 1.008108 1 Cr s 97 -0.639774 2 Cr d 0 - 44 -0.344466 1 Cr d 0 59 -0.273370 2 Cr s - 6 -0.246844 1 Cr s 76 0.162478 2 Cr pz + 78 2.162032 2 Cr py 25 -2.149751 1 Cr py + 96 -0.545975 2 Cr d -1 43 -0.484953 1 Cr d -1 + 86 -0.194008 2 Cr d -1 81 -0.187742 2 Cr d -1 + 33 -0.181483 1 Cr d -1 28 -0.176288 1 Cr d -1 + + Vector 37 Occ=0.000000D+00 E= 8.257356D-02 Symmetry=a1 + MO Center= -7.8D-31, -3.7D-31, 4.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 3.863273 2 Cr s 7 -2.869290 1 Cr s + 79 -2.319683 2 Cr pz 60 -1.421646 2 Cr s + 8 -1.008109 1 Cr s 97 0.639774 2 Cr d 0 + 44 0.344466 1 Cr d 0 59 0.273370 2 Cr s + 6 0.246844 1 Cr s 76 -0.162478 2 Cr pz Vector 38 Occ=0.000000D+00 E= 1.681211D-01 Symmetry=a1 - MO Center= 9.8D-16, 1.0D-15, -2.3D-01, r^2= 5.7D+00 + MO Center= 1.1D-15, 2.5D-15, -2.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 0.708366 1 Cr d 2 99 0.429675 2 Cr d 2 - 94 -0.180474 2 Cr d 2 41 -0.167609 1 Cr d 2 - 84 -0.152660 2 Cr d 2 + 46 -0.708366 1 Cr d 2 99 -0.429674 2 Cr d 2 + 94 0.180474 2 Cr d 2 41 0.167609 1 Cr d 2 + 84 0.152660 2 Cr d 2 Vector 39 Occ=0.000000D+00 E= 1.681211D-01 Symmetry=a2 - MO Center= -1.1D-17, 1.5D-15, -2.3D-01, r^2= 5.7D+00 + MO Center= 1.1D-15, -6.4D-16, -2.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.708366 1 Cr d -2 95 0.429674 2 Cr d -2 @@ -7003,47 +7058,56 @@ File balance: exchanges= 1 moved= 1 time= 0.0 80 -0.152660 2 Cr d -2 Vector 40 Occ=0.000000D+00 E= 2.193115D-01 Symmetry=b1 - MO Center= 9.5D-16, 3.7D-16, -2.1D-02, r^2= 7.2D+00 + MO Center= 1.5D-15, 5.9D-17, -2.1D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.928599 1 Cr d 1 98 -0.657557 2 Cr d 1 - 77 0.531603 2 Cr px 21 -0.176197 1 Cr px + 77 0.531604 2 Cr px 21 -0.176197 1 Cr px 93 0.164085 2 Cr d 1 Vector 41 Occ=0.000000D+00 E= 2.193115D-01 Symmetry=b2 - MO Center= -4.4D-16, -1.2D-15, -2.1D-02, r^2= 7.2D+00 + MO Center= 1.7D-16, 1.5D-15, -2.1D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -0.928599 1 Cr d -1 96 0.657557 2 Cr d -1 - 78 0.531603 2 Cr py 22 -0.176197 1 Cr py + 78 0.531604 2 Cr py 22 -0.176197 1 Cr py 91 -0.164085 2 Cr d -1 Vector 42 Occ=0.000000D+00 E= 2.330118D-01 Symmetry=a1 - MO Center= 5.6D-15, 2.2D-15, -1.9D-02, r^2= 7.5D+00 + MO Center= 1.5D-15, 2.1D-15, -1.9D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -1.194641 2 Cr s 60 1.132666 2 Cr s - 44 -1.049566 1 Cr d 0 8 1.029512 1 Cr s - 7 -0.808544 1 Cr s 97 0.789854 2 Cr d 0 - 79 0.659605 2 Cr pz 76 -0.563809 2 Cr pz - 23 -0.539812 1 Cr pz 26 0.251283 1 Cr pz + 61 -1.194642 2 Cr s 60 1.132665 2 Cr s + 44 -1.049565 1 Cr d 0 8 1.029512 1 Cr s + 7 -0.808543 1 Cr s 97 0.789854 2 Cr d 0 + 79 0.659606 2 Cr pz 76 -0.563809 2 Cr pz + 23 -0.539811 1 Cr pz 26 0.251284 1 Cr pz Vector 43 Occ=0.000000D+00 E= 2.482604D-01 Symmetry=a1 - MO Center= 5.0D-16, 1.4D-15, 2.3D-01, r^2= 7.2D+00 + MO Center= 3.7D-15, 2.2D-15, 2.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 1.253316 2 Cr d 2 46 -1.124494 1 Cr d 2 - 94 -0.180384 2 Cr d 2 + 99 -1.253316 2 Cr d 2 46 1.124494 1 Cr d 2 + 94 0.180384 2 Cr d 2 Vector 44 Occ=0.000000D+00 E= 2.482605D-01 Symmetry=a2 - MO Center= 3.6D-15, 9.1D-15, 2.3D-01, r^2= 7.2D+00 + MO Center= 8.5D-15, 4.9D-15, 2.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 1.253316 2 Cr d -2 42 -1.124494 1 Cr d -2 + 95 1.253315 2 Cr d -2 42 -1.124494 1 Cr d -2 90 -0.180384 2 Cr d -2 - Vector 45 Occ=0.000000D+00 E= 2.786225D-01 Symmetry=b2 - MO Center= -3.7D-15, -3.7D-15, -5.4D-01, r^2= 8.8D+00 + Vector 45 Occ=0.000000D+00 E= 2.786225D-01 Symmetry=b1 + MO Center= -3.4D-15, -3.8D-15, -5.4D-01, r^2= 8.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -3.928540 1 Cr px 77 3.552650 2 Cr px + 45 2.143617 1 Cr d 1 98 1.953011 2 Cr d 1 + 21 0.398721 1 Cr px 74 0.247180 2 Cr px + 18 -0.207798 1 Cr px 93 -0.179505 2 Cr d 1 + + Vector 46 Occ=0.000000D+00 E= 2.786225D-01 Symmetry=b2 + MO Center= -7.7D-15, -3.3D-15, -5.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 3.928540 1 Cr py 78 -3.552650 2 Cr py @@ -7051,26 +7115,17 @@ File balance: exchanges= 1 moved= 1 time= 0.0 22 -0.398721 1 Cr py 75 -0.247180 2 Cr py 19 0.207798 1 Cr py 91 -0.179505 2 Cr d -1 - Vector 46 Occ=0.000000D+00 E= 2.786225D-01 Symmetry=b1 - MO Center= -6.2D-15, -9.3D-15, -5.4D-01, r^2= 8.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 3.928540 1 Cr px 77 -3.552650 2 Cr px - 45 -2.143617 1 Cr d 1 98 -1.953011 2 Cr d 1 - 21 -0.398721 1 Cr px 74 -0.247180 2 Cr px - 18 0.207798 1 Cr px 93 0.179505 2 Cr d 1 - Vector 47 Occ=0.000000D+00 E= 3.037350D-01 Symmetry=b2 - MO Center= 4.6D-16, -6.6D-16, 5.6D-01, r^2= 5.6D+00 + MO Center= -1.5D-15, -1.2D-15, 5.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 1.816602 2 Cr py 96 -1.149000 2 Cr d -1 - 22 -1.058716 1 Cr py 75 -0.926366 2 Cr py - 25 -0.758440 1 Cr py 43 -0.366217 1 Cr d -1 - 72 0.324874 2 Cr py 19 0.281293 1 Cr py + 78 -1.816602 2 Cr py 96 1.149000 2 Cr d -1 + 22 1.058716 1 Cr py 75 0.926366 2 Cr py + 25 0.758440 1 Cr py 43 0.366217 1 Cr d -1 + 72 -0.324874 2 Cr py 19 -0.281293 1 Cr py Vector 48 Occ=0.000000D+00 E= 3.037350D-01 Symmetry=b1 - MO Center= -1.7D-15, -1.6D-15, 5.6D-01, r^2= 5.6D+00 + MO Center= -1.1D-15, -7.1D-18, 5.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 1.816602 2 Cr px 98 1.149000 2 Cr d 1 @@ -7079,151 +7134,158 @@ File balance: exchanges= 1 moved= 1 time= 0.0 71 0.324874 2 Cr px 18 0.281293 1 Cr px Vector 49 Occ=0.000000D+00 E= 3.041746D-01 Symmetry=a1 - MO Center= 6.1D-17, 6.5D-17, -6.2D-01, r^2= 9.5D+00 + MO Center= 1.2D-18, 1.6D-18, -6.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -5.873119 2 Cr s 26 5.731531 1 Cr pz - 8 5.143214 1 Cr s 44 2.498233 1 Cr d 0 - 61 -2.436159 2 Cr s 97 1.583870 2 Cr d 0 - 76 1.073968 2 Cr pz 79 -0.777270 2 Cr pz - 7 0.395666 1 Cr s 6 -0.301592 1 Cr s + 60 5.873118 2 Cr s 26 -5.731530 1 Cr pz + 8 -5.143213 1 Cr s 44 -2.498233 1 Cr d 0 + 61 2.436158 2 Cr s 97 -1.583870 2 Cr d 0 + 76 -1.073968 2 Cr pz 79 0.777271 2 Cr pz + 7 -0.395664 1 Cr s 6 0.301592 1 Cr s - Vector 50 Occ=0.000000D+00 E= 3.210722D-01 Symmetry=a1 - MO Center= 2.5D-17, 2.5D-17, 6.9D-01, r^2= 1.2D+01 + Vector 50 Occ=0.000000D+00 E= 3.210723D-01 Symmetry=a1 + MO Center= 1.8D-17, 1.7D-17, 6.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 11.376681 2 Cr s 7 -10.668665 1 Cr s - 8 -10.532882 1 Cr s 60 8.942517 2 Cr s - 79 -8.369325 2 Cr pz 26 -6.224070 1 Cr pz - 97 2.201700 2 Cr d 0 23 -1.712083 1 Cr pz - 76 -1.264843 2 Cr pz 44 -0.857219 1 Cr d 0 + 61 -11.376680 2 Cr s 7 10.668662 1 Cr s + 8 10.532882 1 Cr s 60 -8.942515 2 Cr s + 79 8.369324 2 Cr pz 26 6.224070 1 Cr pz + 97 -2.201699 2 Cr d 0 23 1.712083 1 Cr pz + 76 1.264842 2 Cr pz 44 0.857219 1 Cr d 0 - Vector 51 Occ=0.000000D+00 E= 3.761972D-01 Symmetry=a1 - MO Center= -4.1D-16, -4.1D-16, 4.2D-02, r^2= 5.5D+00 + Vector 51 Occ=0.000000D+00 E= 3.761971D-01 Symmetry=a1 + MO Center= 1.2D-16, 1.2D-15, 4.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.744515 2 Cr s 7 1.609632 1 Cr s - 97 -1.378962 2 Cr d 0 44 -1.359478 1 Cr d 0 - 79 1.065150 2 Cr pz 26 -1.060073 1 Cr pz - 61 -1.008705 2 Cr s 8 -0.946295 1 Cr s - 23 -0.809016 1 Cr pz 76 0.730112 2 Cr pz + 60 -1.744515 2 Cr s 7 -1.609632 1 Cr s + 97 1.378962 2 Cr d 0 44 1.359478 1 Cr d 0 + 79 -1.065149 2 Cr pz 26 1.060073 1 Cr pz + 61 1.008705 2 Cr s 8 0.946295 1 Cr s + 23 0.809016 1 Cr pz 76 -0.730112 2 Cr pz - Vector 52 Occ=0.000000D+00 E= 5.138757D-01 Symmetry=b2 - MO Center= -2.0D-16, -1.7D-16, 6.2D-02, r^2= 5.3D+00 + Vector 52 Occ=0.000000D+00 E= 5.138757D-01 Symmetry=b1 + MO Center= 8.4D-17, -4.5D-16, 6.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 2.000914 1 Cr py 78 -1.944313 2 Cr py - 43 1.886985 1 Cr d -1 96 1.882784 2 Cr d -1 - 75 -1.845518 2 Cr py 22 1.730630 1 Cr py - 72 0.385056 2 Cr py 19 -0.337885 1 Cr py + 24 2.000914 1 Cr px 77 -1.944312 2 Cr px + 45 -1.886984 1 Cr d 1 98 -1.882784 2 Cr d 1 + 74 -1.845517 2 Cr px 21 1.730630 1 Cr px + 71 0.385056 2 Cr px 18 -0.337885 1 Cr px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 15 Occ=1.000000D+00 E=-1.700213D+00 Symmetry=b2 - MO Center= -4.0D-32, -3.4D-16, 7.8D-01, r^2= 4.0D-01 + Vector 14 Occ=1.000000D+00 E=-1.700213D+00 Symmetry=b1 + MO Center= -2.9D-18, 1.9D-32, 7.8D-01, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 72 -0.773098 2 Cr py 66 0.355831 2 Cr py - 69 -0.319457 2 Cr py + 71 -0.773098 2 Cr px 65 0.355831 2 Cr px + 68 -0.319457 2 Cr px + + Vector 15 Occ=1.000000D+00 E=-1.700213D+00 Symmetry=b2 + MO Center= 1.4D-32, -2.9D-18, 7.8D-01, r^2= 4.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.773098 2 Cr py 66 -0.355831 2 Cr py + 69 0.319457 2 Cr py Vector 16 Occ=1.000000D+00 E=-1.614057D+00 Symmetry=b1 - MO Center= -5.4D-17, 2.3D-31, -7.8D-01, r^2= 4.1D-01 + MO Center= -7.6D-19, 2.8D-33, -7.8D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.774657 1 Cr px 12 0.355052 1 Cr px - 15 -0.318823 1 Cr px 71 0.155893 2 Cr px + 18 0.774657 1 Cr px 12 -0.355052 1 Cr px + 15 0.318823 1 Cr px 71 -0.155893 2 Cr px Vector 17 Occ=1.000000D+00 E=-1.614057D+00 Symmetry=b2 - MO Center= -1.9D-31, 4.9D-16, -7.8D-01, r^2= 4.1D-01 + MO Center= -2.0D-33, -7.4D-19, -7.8D-01, r^2= 4.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.774657 1 Cr py 13 -0.355052 1 Cr py 16 0.318823 1 Cr py 72 -0.155893 2 Cr py Vector 18 Occ=1.000000D+00 E=-1.584045D+00 Symmetry=a1 - MO Center= -2.4D-16, -2.7D-16, -2.3D-01, r^2= 1.0D+00 + MO Center= -3.3D-16, -3.6D-16, -2.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.647063 1 Cr pz 73 -0.504023 2 Cr pz 14 0.296026 1 Cr pz 17 -0.267620 1 Cr pz 67 0.230581 2 Cr pz 70 -0.210179 2 Cr pz - Vector 19 Occ=1.000000D+00 E=-2.122613D-01 Symmetry=b1 - MO Center= 3.5D-16, -2.2D-32, 2.1D-01, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 88 -0.318424 2 Cr d 1 83 -0.306865 2 Cr d 1 - 93 -0.285047 2 Cr d 1 35 0.234386 1 Cr d 1 - 30 0.223552 1 Cr d 1 40 0.210396 1 Cr d 1 - - Vector 20 Occ=1.000000D+00 E=-2.122613D-01 Symmetry=b2 - MO Center= -6.1D-32, 3.2D-16, 2.1D-01, r^2= 1.3D+00 + Vector 19 Occ=1.000000D+00 E=-2.122613D-01 Symmetry=b2 + MO Center= -3.6D-32, 2.3D-16, 2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 0.318424 2 Cr d -1 81 0.306865 2 Cr d -1 91 0.285047 2 Cr d -1 33 -0.234386 1 Cr d -1 28 -0.223552 1 Cr d -1 38 -0.210396 1 Cr d -1 - Vector 21 Occ=1.000000D+00 E=-2.050114D-01 Symmetry=a1 - MO Center= 1.2D-14, -2.7D-16, 2.3D-01, r^2= 1.6D+00 + Vector 20 Occ=1.000000D+00 E=-2.122613D-01 Symmetry=b1 + MO Center= 2.3D-16, -3.2D-32, 2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.320921 2 Cr d 0 82 0.304185 2 Cr d 0 - 92 0.261445 2 Cr d 0 34 0.237793 1 Cr d 0 - 29 0.221425 1 Cr d 0 60 -0.194465 2 Cr s - 39 0.185906 1 Cr d 0 + 88 0.318424 2 Cr d 1 83 0.306865 2 Cr d 1 + 93 0.285047 2 Cr d 1 35 -0.234386 1 Cr d 1 + 30 -0.223552 1 Cr d 1 40 -0.210396 1 Cr d 1 + + Vector 21 Occ=1.000000D+00 E=-2.050114D-01 Symmetry=a1 + MO Center= -4.4D-16, -4.1D-16, 2.3D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 -0.320921 2 Cr d 0 82 -0.304185 2 Cr d 0 + 92 -0.261445 2 Cr d 0 34 -0.237793 1 Cr d 0 + 29 -0.221425 1 Cr d 0 60 0.194465 2 Cr s + 39 -0.185906 1 Cr d 0 Vector 22 Occ=1.000000D+00 E=-1.565155D-01 Symmetry=a1 - MO Center= 4.6D-14, 1.5D-14, 3.5D-01, r^2= 4.4D+00 + MO Center= 1.4D-16, 1.1D-16, 3.5D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.434923 2 Cr s 61 0.385920 2 Cr s - 59 -0.280752 2 Cr s 6 -0.237574 1 Cr s - 58 -0.212439 2 Cr s 7 0.198794 1 Cr s - 5 -0.176772 1 Cr s 8 0.175735 1 Cr s + 60 -0.434923 2 Cr s 61 -0.385920 2 Cr s + 59 0.280752 2 Cr s 6 0.237574 1 Cr s + 58 0.212439 2 Cr s 7 -0.198794 1 Cr s + 5 0.176772 1 Cr s 8 -0.175735 1 Cr s Vector 23 Occ=1.000000D+00 E=-1.544334D-01 Symmetry=a1 - MO Center= 1.2D-14, -1.1D-15, 6.1D-01, r^2= 1.2D+00 + MO Center= -1.3D-16, -2.7D-15, 6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 -0.378575 2 Cr d 2 84 -0.371962 2 Cr d 2 94 -0.344737 2 Cr d 2 99 -0.160318 2 Cr d 2 Vector 24 Occ=1.000000D+00 E=-1.544333D-01 Symmetry=a2 - MO Center= 1.2D-15, -5.0D-15, 6.1D-01, r^2= 1.2D+00 + MO Center= -2.0D-15, -7.9D-17, 6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 -0.378575 2 Cr d -2 80 -0.371962 2 Cr d -2 - 90 -0.344737 2 Cr d -2 95 -0.160318 2 Cr d -2 + 85 0.378575 2 Cr d -2 80 0.371962 2 Cr d -2 + 90 0.344737 2 Cr d -2 95 0.160318 2 Cr d -2 - Vector 25 Occ=0.000000D+00 E=-8.017190D-02 Symmetry=a1 - MO Center= 9.6D-28, -4.0D-28, -2.7D-01, r^2= 7.6D+00 + Vector 25 Occ=0.000000D+00 E=-8.017191D-02 Symmetry=a1 + MO Center= 7.2D-18, 7.4D-18, -2.7D-01, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.428376 1 Cr s 61 -1.299430 2 Cr s - 60 -0.592185 2 Cr s 7 0.579516 1 Cr s + 60 -0.592185 2 Cr s 7 0.579515 1 Cr s 6 -0.209514 1 Cr s 26 0.165991 1 Cr pz - Vector 26 Occ=0.000000D+00 E=-5.645981D-02 Symmetry=a1 - MO Center= 9.4D-15, 5.5D-15, -6.1D-01, r^2= 1.2D+00 + Vector 26 Occ=0.000000D+00 E=-5.645980D-02 Symmetry=a1 + MO Center= -2.5D-15, -7.1D-15, -6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 -0.376877 1 Cr d 2 31 -0.370452 1 Cr d 2 41 -0.350348 1 Cr d 2 46 -0.247539 1 Cr d 2 89 0.180871 2 Cr d 2 84 0.178143 2 Cr d 2 - Vector 27 Occ=0.000000D+00 E=-5.645972D-02 Symmetry=a2 - MO Center= -6.7D-15, 8.5D-15, -6.1D-01, r^2= 1.2D+00 + Vector 27 Occ=0.000000D+00 E=-5.645971D-02 Symmetry=a2 + MO Center= -2.0D-15, 4.7D-15, -6.1D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -0.376877 1 Cr d -2 27 -0.370452 1 Cr d -2 - 37 -0.350348 1 Cr d -2 42 -0.247539 1 Cr d -2 - 85 0.180871 2 Cr d -2 80 0.178143 2 Cr d -2 + 32 0.376877 1 Cr d -2 27 0.370452 1 Cr d -2 + 37 0.350348 1 Cr d -2 42 0.247539 1 Cr d -2 + 85 -0.180871 2 Cr d -2 80 -0.178143 2 Cr d -2 Vector 28 Occ=0.000000D+00 E=-4.921460D-02 Symmetry=b2 - MO Center= 3.1D-15, -1.1D-14, 7.6D-01, r^2= 4.5D+00 + MO Center= 9.4D-15, 4.1D-16, 7.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 -0.604424 2 Cr py 72 0.182696 2 Cr py @@ -7231,7 +7293,7 @@ File balance: exchanges= 1 moved= 1 time= 0.0 86 -0.154027 2 Cr d -1 81 -0.152438 2 Cr d -1 Vector 29 Occ=0.000000D+00 E=-4.921460D-02 Symmetry=b1 - MO Center= -1.4D-13, 1.1D-14, 7.6D-01, r^2= 4.5D+00 + MO Center= 6.5D-15, 4.7D-15, 7.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 -0.604424 2 Cr px 71 0.182696 2 Cr px @@ -7239,16 +7301,16 @@ File balance: exchanges= 1 moved= 1 time= 0.0 88 0.154027 2 Cr d 1 83 0.152438 2 Cr d 1 Vector 30 Occ=0.000000D+00 E=-3.287136D-02 Symmetry=b1 - MO Center= 5.8D-14, -1.3D-14, -9.0D-01, r^2= 3.3D+00 + MO Center= -4.6D-15, -8.6D-15, -9.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -0.551674 1 Cr px 35 -0.259455 1 Cr d 1 - 30 -0.256965 1 Cr d 1 40 -0.250020 1 Cr d 1 - 83 -0.172876 2 Cr d 1 88 -0.170390 2 Cr d 1 - 93 -0.167155 2 Cr d 1 45 -0.162436 1 Cr d 1 + 24 0.551674 1 Cr px 35 0.259455 1 Cr d 1 + 30 0.256965 1 Cr d 1 40 0.250020 1 Cr d 1 + 83 0.172876 2 Cr d 1 88 0.170390 2 Cr d 1 + 93 0.167155 2 Cr d 1 45 0.162436 1 Cr d 1 Vector 31 Occ=0.000000D+00 E=-3.287136D-02 Symmetry=b2 - MO Center= 3.0D-15, -3.4D-15, -9.0D-01, r^2= 3.3D+00 + MO Center= -5.8D-15, 8.6D-15, -9.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 -0.551674 1 Cr py 33 0.259455 1 Cr d -1 @@ -7256,44 +7318,35 @@ File balance: exchanges= 1 moved= 1 time= 0.0 81 0.172876 2 Cr d -1 86 0.170390 2 Cr d -1 91 0.167155 2 Cr d -1 43 0.162436 1 Cr d -1 - Vector 32 Occ=0.000000D+00 E=-8.801814D-03 Symmetry=a1 - MO Center= -2.5D-16, 1.5D-14, -3.2D-01, r^2= 2.5D+00 + Vector 32 Occ=0.000000D+00 E=-8.801824D-03 Symmetry=a1 + MO Center= -5.9D-17, -2.9D-16, -3.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.762806 2 Cr s 8 -0.705216 1 Cr s - 7 -0.357361 1 Cr s 79 -0.335511 2 Cr pz - 39 -0.308809 1 Cr d 0 34 -0.307139 1 Cr d 0 - 44 -0.307064 1 Cr d 0 29 -0.305622 1 Cr d 0 - 97 0.290196 2 Cr d 0 60 0.252132 2 Cr s + 61 -0.762805 2 Cr s 8 0.705216 1 Cr s + 7 0.357361 1 Cr s 79 0.335511 2 Cr pz + 39 0.308809 1 Cr d 0 34 0.307139 1 Cr d 0 + 44 0.307064 1 Cr d 0 29 0.305622 1 Cr d 0 + 97 -0.290196 2 Cr d 0 60 -0.252132 2 Cr s Vector 33 Occ=0.000000D+00 E= 3.195781D-02 Symmetry=a1 - MO Center= -3.5D-15, -1.0D-16, 1.5D-01, r^2= 8.6D+00 + MO Center= -1.5D-15, -1.5D-15, 1.5D-01, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -1.025915 1 Cr pz 79 0.848628 2 Cr pz + 26 -1.025914 1 Cr pz 79 0.848628 2 Cr pz 61 0.535761 2 Cr s 59 0.170787 2 Cr s Vector 34 Occ=0.000000D+00 E= 6.642435D-02 Symmetry=a1 - MO Center= -1.0D-15, 2.1D-13, 4.7D-01, r^2= 1.8D+01 + MO Center= -1.2D-29, -2.0D-30, 4.7D-01, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -9.383848 2 Cr s 8 8.705501 1 Cr s - 79 4.242453 2 Cr pz 26 3.636441 1 Cr pz - 7 2.837466 1 Cr s 60 -1.836097 2 Cr s - 76 0.614951 2 Cr pz 23 0.584008 1 Cr pz - 97 -0.550503 2 Cr d 0 44 0.330624 1 Cr d 0 + 61 9.383847 2 Cr s 8 -8.705500 1 Cr s + 79 -4.242453 2 Cr pz 26 -3.636441 1 Cr pz + 7 -2.837465 1 Cr s 60 1.836096 2 Cr s + 76 -0.614951 2 Cr pz 23 -0.584008 1 Cr pz + 97 0.550503 2 Cr d 0 44 -0.330624 1 Cr d 0 - Vector 35 Occ=0.000000D+00 E= 7.568390D-02 Symmetry=b2 - MO Center= -1.2D-15, -2.3D-13, 4.2D-03, r^2= 8.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 2.162032 1 Cr py 78 -2.149750 2 Cr py - 43 0.545976 1 Cr d -1 96 0.484952 2 Cr d -1 - 33 0.194008 1 Cr d -1 28 0.187742 1 Cr d -1 - 86 0.181483 2 Cr d -1 81 0.176288 2 Cr d -1 - - Vector 36 Occ=0.000000D+00 E= 7.568390D-02 Symmetry=b1 - MO Center= -6.8D-15, -1.8D-15, 4.2D-03, r^2= 8.4D+00 + Vector 35 Occ=0.000000D+00 E= 7.568390D-02 Symmetry=b1 + MO Center= 1.6D-16, -1.1D-15, 4.2D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 -2.162032 1 Cr px 77 2.149750 2 Cr px @@ -7301,92 +7354,101 @@ File balance: exchanges= 1 moved= 1 time= 0.0 35 0.194008 1 Cr d 1 30 0.187742 1 Cr d 1 88 0.181483 2 Cr d 1 83 0.176288 2 Cr d 1 - Vector 37 Occ=0.000000D+00 E= 8.257359D-02 Symmetry=a1 - MO Center= -1.2D-29, -2.4D-29, -4.9D-01, r^2= 1.0D+01 + Vector 36 Occ=0.000000D+00 E= 7.568390D-02 Symmetry=b2 + MO Center= -9.5D-17, 4.2D-16, 4.2D-03, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 3.863312 1 Cr s 60 -2.869300 2 Cr s - 26 2.319701 1 Cr pz 7 -1.421632 1 Cr s - 61 -1.008150 2 Cr s 44 0.639776 1 Cr d 0 - 97 0.344463 2 Cr d 0 6 0.273370 1 Cr s - 59 0.246843 2 Cr s 23 0.162480 1 Cr pz + 25 2.162032 1 Cr py 78 -2.149750 2 Cr py + 43 0.545976 1 Cr d -1 96 0.484952 2 Cr d -1 + 33 0.194008 1 Cr d -1 28 0.187742 1 Cr d -1 + 86 0.181483 2 Cr d -1 81 0.176288 2 Cr d -1 + + Vector 37 Occ=0.000000D+00 E= 8.257359D-02 Symmetry=a1 + MO Center= -1.2D-30, -1.3D-30, -4.9D-01, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -3.863313 1 Cr s 60 2.869300 2 Cr s + 26 -2.319701 1 Cr pz 7 1.421632 1 Cr s + 61 1.008151 2 Cr s 44 -0.639776 1 Cr d 0 + 97 -0.344463 2 Cr d 0 6 -0.273370 1 Cr s + 59 -0.246843 2 Cr s 23 -0.162480 1 Cr pz Vector 38 Occ=0.000000D+00 E= 1.681211D-01 Symmetry=a1 - MO Center= 5.2D-16, -4.0D-16, 2.3D-01, r^2= 5.7D+00 + MO Center= -1.6D-16, 2.0D-16, 2.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 -0.708367 2 Cr d 2 46 -0.429673 1 Cr d 2 - 41 0.180474 1 Cr d 2 94 0.167609 2 Cr d 2 - 31 0.152660 1 Cr d 2 + 99 0.708368 2 Cr d 2 46 0.429673 1 Cr d 2 + 41 -0.180474 1 Cr d 2 94 -0.167609 2 Cr d 2 + 31 -0.152660 1 Cr d 2 Vector 39 Occ=0.000000D+00 E= 1.681211D-01 Symmetry=a2 - MO Center= 2.6D-15, 2.1D-15, 2.3D-01, r^2= 5.7D+00 + MO Center= 3.3D-15, -1.9D-15, 2.3D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.708368 2 Cr d -2 42 0.429673 1 Cr d -2 37 -0.180474 1 Cr d -2 90 -0.167609 2 Cr d -2 27 -0.152660 1 Cr d -2 - Vector 40 Occ=0.000000D+00 E= 2.193115D-01 Symmetry=b1 - MO Center= 3.2D-16, -9.1D-17, 2.1D-02, r^2= 7.2D+00 + Vector 40 Occ=0.000000D+00 E= 2.193115D-01 Symmetry=b2 + MO Center= -1.9D-16, 1.6D-15, 2.1D-02, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 -0.928602 2 Cr d -1 43 0.657554 1 Cr d -1 + 25 -0.531609 1 Cr py 75 0.176198 2 Cr py + 38 -0.164085 1 Cr d -1 + + Vector 41 Occ=0.000000D+00 E= 2.193115D-01 Symmetry=b1 + MO Center= 1.5D-15, -2.2D-16, 2.1D-02, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -0.928602 2 Cr d 1 45 0.657554 1 Cr d 1 24 0.531609 1 Cr px 74 -0.176198 2 Cr px 40 -0.164085 1 Cr d 1 - Vector 41 Occ=0.000000D+00 E= 2.193115D-01 Symmetry=b2 - MO Center= -3.7D-16, 1.0D-15, 2.1D-02, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 0.928602 2 Cr d -1 43 -0.657554 1 Cr d -1 - 25 0.531609 1 Cr py 75 -0.176198 2 Cr py - 38 0.164085 1 Cr d -1 - Vector 42 Occ=0.000000D+00 E= 2.330118D-01 Symmetry=a1 - MO Center= -2.2D-14, 2.1D-15, 1.9D-02, r^2= 7.5D+00 + MO Center= 3.0D-15, 2.5D-15, 1.9D-02, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.194641 1 Cr s 7 -1.132670 1 Cr s - 97 1.049568 2 Cr d 0 61 -1.029508 2 Cr s - 60 0.808542 2 Cr s 44 -0.789852 1 Cr d 0 - 26 0.659607 1 Cr pz 23 -0.563810 1 Cr pz - 76 -0.539812 2 Cr pz 79 0.251278 2 Cr pz + 8 -1.194642 1 Cr s 7 1.132669 1 Cr s + 97 -1.049568 2 Cr d 0 61 1.029509 2 Cr s + 60 -0.808541 2 Cr s 44 0.789852 1 Cr d 0 + 26 -0.659608 1 Cr pz 23 0.563809 1 Cr pz + 76 0.539812 2 Cr pz 79 -0.251279 2 Cr pz Vector 43 Occ=0.000000D+00 E= 2.482604D-01 Symmetry=a1 - MO Center= 1.8D-15, 1.6D-15, -2.3D-01, r^2= 7.2D+00 + MO Center= 2.4D-15, 2.6D-15, -2.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 1.253316 1 Cr d 2 99 -1.124493 2 Cr d 2 - 41 -0.180384 1 Cr d 2 + 46 -1.253316 1 Cr d 2 99 1.124493 2 Cr d 2 + 41 0.180384 1 Cr d 2 Vector 44 Occ=0.000000D+00 E= 2.482605D-01 Symmetry=a2 - MO Center= 3.2D-15, -1.8D-15, -2.3D-01, r^2= 7.2D+00 + MO Center= 3.4D-15, 2.0D-15, -2.3D-01, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.253316 1 Cr d -2 95 -1.124493 2 Cr d -2 - 37 -0.180384 1 Cr d -2 + 42 -1.253316 1 Cr d -2 95 1.124493 2 Cr d -2 + 37 0.180384 1 Cr d -2 Vector 45 Occ=0.000000D+00 E= 2.786224D-01 Symmetry=b1 - MO Center= 2.9D-14, 1.4D-16, 5.4D-01, r^2= 8.8D+00 + MO Center= -4.1D-15, -5.2D-16, 5.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 -3.928538 2 Cr px 24 3.552643 1 Cr px + 77 -3.928537 2 Cr px 24 3.552642 1 Cr px 98 -2.143615 2 Cr d 1 45 -1.953007 1 Cr d 1 74 0.398725 2 Cr px 21 0.247184 1 Cr px 71 -0.207799 2 Cr px 40 0.179505 1 Cr d 1 Vector 46 Occ=0.000000D+00 E= 2.786224D-01 Symmetry=b2 - MO Center= -3.5D-15, -2.3D-15, 5.4D-01, r^2= 8.8D+00 + MO Center= -4.2D-15, -3.5D-15, 5.4D-01, r^2= 8.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 3.928538 2 Cr py 25 -3.552643 1 Cr py + 78 3.928537 2 Cr py 25 -3.552642 1 Cr py 96 -2.143615 2 Cr d -1 43 -1.953007 1 Cr d -1 75 -0.398725 2 Cr py 22 -0.247184 1 Cr py 72 0.207799 2 Cr py 38 0.179505 1 Cr d -1 Vector 47 Occ=0.000000D+00 E= 3.037351D-01 Symmetry=b1 - MO Center= 6.0D-17, -4.4D-16, -5.6D-01, r^2= 5.6D+00 + MO Center= 3.3D-16, 9.5D-16, -5.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 -1.816615 1 Cr px 45 1.149008 1 Cr d 1 @@ -7395,36 +7457,36 @@ File balance: exchanges= 1 moved= 1 time= 0.0 18 -0.324874 1 Cr px 71 -0.281292 2 Cr px Vector 48 Occ=0.000000D+00 E= 3.037351D-01 Symmetry=b2 - MO Center= -1.8D-15, 4.2D-16, -5.6D-01, r^2= 5.6D+00 + MO Center= -2.2D-15, -1.3D-15, -5.6D-01, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.816615 1 Cr py 43 1.149008 1 Cr d -1 - 75 -1.058714 2 Cr py 22 -0.926365 1 Cr py - 78 -0.758455 2 Cr py 96 0.366225 2 Cr d -1 - 19 0.324874 1 Cr py 72 0.281292 2 Cr py + 25 -1.816615 1 Cr py 43 -1.149008 1 Cr d -1 + 75 1.058714 2 Cr py 22 0.926365 1 Cr py + 78 0.758455 2 Cr py 96 -0.366225 2 Cr d -1 + 19 -0.324874 1 Cr py 72 -0.281292 2 Cr py Vector 49 Occ=0.000000D+00 E= 3.041745D-01 Symmetry=a1 - MO Center= 6.3D-19, 6.7D-19, 6.2D-01, r^2= 9.5D+00 + MO Center= 1.5D-16, 1.7D-16, 6.2D-01, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 5.873177 1 Cr s 79 5.731573 2 Cr pz - 61 -5.143287 2 Cr s 97 -2.498238 2 Cr d 0 - 8 2.436237 1 Cr s 44 -1.583856 1 Cr d 0 - 23 1.073976 1 Cr pz 26 -0.777214 1 Cr pz - 60 -0.395735 2 Cr s 59 0.301594 2 Cr s + 7 -5.873175 1 Cr s 79 -5.731571 2 Cr pz + 61 5.143285 2 Cr s 97 2.498238 2 Cr d 0 + 8 -2.436236 1 Cr s 44 1.583856 1 Cr d 0 + 23 -1.073976 1 Cr pz 26 0.777215 1 Cr pz + 60 0.395733 2 Cr s 59 -0.301594 2 Cr s Vector 50 Occ=0.000000D+00 E= 3.210723D-01 Symmetry=a1 - MO Center= -1.5D-29, -1.1D-30, -6.9D-01, r^2= 1.2D+01 + MO Center= -1.2D-29, -4.4D-30, -6.9D-01, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 11.376664 1 Cr s 60 -10.668663 2 Cr s - 61 -10.532848 2 Cr s 7 8.942478 1 Cr s - 26 8.369330 1 Cr pz 79 6.224031 2 Cr pz - 44 2.201711 1 Cr d 0 76 1.712085 2 Cr pz - 23 1.264836 1 Cr pz 97 -0.857202 2 Cr d 0 + 8 -11.376663 1 Cr s 60 10.668660 2 Cr s + 61 10.532847 2 Cr s 7 -8.942477 1 Cr s + 26 -8.369329 1 Cr pz 79 -6.224031 2 Cr pz + 44 -2.201711 1 Cr d 0 76 -1.712084 2 Cr pz + 23 -1.264836 1 Cr pz 97 0.857202 2 Cr d 0 - Vector 51 Occ=0.000000D+00 E= 3.761972D-01 Symmetry=a1 - MO Center= -4.1D-16, -4.1D-16, -4.2D-02, r^2= 5.5D+00 + Vector 51 Occ=0.000000D+00 E= 3.761971D-01 Symmetry=a1 + MO Center= 2.0D-16, -2.7D-16, -4.2D-02, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.744524 1 Cr s 60 -1.609623 2 Cr s @@ -7433,14 +7495,14 @@ File balance: exchanges= 1 moved= 1 time= 0.0 8 1.008697 1 Cr s 61 0.946303 2 Cr s 76 -0.809017 2 Cr pz 23 0.730110 1 Cr pz - Vector 52 Occ=0.000000D+00 E= 5.138757D-01 Symmetry=b2 - MO Center= -3.8D-17, -6.9D-17, -6.2D-02, r^2= 5.3D+00 + Vector 52 Occ=0.000000D+00 E= 5.138757D-01 Symmetry=b1 + MO Center= -1.5D-15, -3.1D-16, -6.2D-02, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 2.000914 2 Cr py 25 -1.944312 1 Cr py - 96 -1.886984 2 Cr d -1 43 -1.882784 1 Cr d -1 - 22 -1.845518 1 Cr py 75 1.730630 2 Cr py - 19 0.385056 1 Cr py 72 -0.337885 2 Cr py + 77 2.000914 2 Cr px 24 -1.944312 1 Cr px + 98 1.886984 2 Cr d 1 45 1.882784 1 Cr d 1 + 21 -1.845518 1 Cr px 74 1.730630 2 Cr px + 18 0.385056 1 Cr px 71 -0.337885 2 Cr px alpha - beta orbital overlaps @@ -7448,52 +7510,52 @@ File balance: exchanges= 1 moved= 1 time= 0.0 alpha 1 2 3 4 5 6 7 8 9 10 - beta 2 1 4 3 9 10 8 7 5 6 + beta 2 1 4 3 9 10 8 7 6 5 overlap 0.956 0.956 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 - beta 12 11 13 17 16 15 14 18 20 19 + beta 12 11 13 16 17 14 15 18 19 20 overlap 0.761 0.761 0.962 0.930 0.930 0.930 0.930 0.962 0.967 0.967 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 26 27 25 23 24 30 31 29 + beta 21 22 26 27 25 23 24 30 31 28 overlap 0.963 0.970 0.728 0.728 0.969 0.728 0.728 0.915 0.915 0.915 alpha 31 32 33 34 35 36 37 38 39 40 - beta 28 32 33 34 35 36 37 38 39 40 + beta 29 32 33 34 35 36 37 38 39 41 overlap 0.915 0.956 0.989 0.881 0.992 0.992 0.880 0.969 0.969 0.993 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 44 46 45 48 47 49 50 + beta 40 42 43 44 45 46 48 47 49 50 overlap 0.993 0.991 0.974 0.974 0.809 0.809 0.807 0.807 0.791 0.795 alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 52 53 54 55 56 57 58 59 60 + beta 51 52 53 54 55 56 58 57 59 60 overlap 0.998 0.993 0.993 0.998 0.945 0.945 0.989 0.989 0.945 0.945 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 62 63 64 65 66 67 69 68 70 + beta 61 62 63 64 65 66 67 68 69 70 overlap 0.867 0.989 0.989 0.867 0.997 0.997 0.999 0.999 0.999 0.912 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 73 72 74 75 76 77 79 78 80 + beta 71 73 72 74 75 76 77 78 79 80 overlap 0.912 0.912 0.912 0.994 0.997 0.997 0.994 0.999 0.999 0.999 alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 85 84 90 91 89 88 86 + beta 81 82 83 85 84 90 91 88 89 86 overlap 0.866 0.866 0.991 0.862 0.862 0.787 0.787 0.902 0.902 0.787 alpha 91 92 93 94 95 96 97 98 99 100 - beta 87 92 93 94 95 96 97 98 99 100 + beta 87 93 92 94 95 96 97 98 100 99 overlap 0.787 0.907 0.907 0.991 0.989 0.989 0.996 0.996 0.997 0.997 @@ -7513,8 +7575,8 @@ File balance: exchanges= 1 moved= 1 time= 0.0 moments of inertia (a.u.) ------------------ - 264.959404129765 0.000000000000 0.000000000000 - 0.000000000000 264.959404129765 0.000000000000 + 264.959430613365 0.000000000000 0.000000000000 + 0.000000000000 264.959430613365 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Multipole analysis of the density @@ -7526,20 +7588,20 @@ File balance: exchanges= 1 moved= 1 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.000023 4.217693 -4.217717 0.000000 + 1 0 0 1 -0.000023 4.217695 -4.217718 0.000000 2 2 0 0 -25.221830 -12.610916 -12.610914 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -25.221830 -12.610916 -12.610914 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -22.110824 -72.269930 -72.269937 122.429043 + 2 0 0 2 -22.110823 -72.269935 -72.269943 122.429055 - Parallel integral file used 70 records with 0 large values + Parallel integral file used 71 records with 0 large values Line search: - step= 1.00 grad=-4.0D-08 hess= 2.1D-08 energy= -2088.388240 mode=accept + step= 1.00 grad=-4.0D-08 hess= 2.0D-08 energy= -2088.388240 mode=accept new step= 1.00 predicted energy= -2088.388240 -------- @@ -7554,8 +7616,8 @@ File balance: exchanges= 1 moved= 1 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 cr 24.0000 0.00000000 0.00000000 -0.84512855 - 2 cr 24.0000 0.00000000 0.00000000 0.84512855 + 1 cr 24.0000 0.00000000 0.00000000 -0.84512859 + 2 cr 24.0000 0.00000000 0.00000000 0.84512859 Atomic Mass ----------- @@ -7563,7 +7625,7 @@ File balance: exchanges= 1 moved= 1 time= 0.0 cr 51.940500 - Effective nuclear repulsion energy (a.u.) 180.3312027858 + Effective nuclear repulsion energy (a.u.) 180.3311937734 Nuclear Dipole moment (a.u.) ---------------------------- @@ -7583,6 +7645,7 @@ File balance: exchanges= 1 moved= 1 time= 0.0 1 2 + NWChem DFT Module ----------------- @@ -7593,7 +7656,7 @@ File balance: exchanges= 1 moved= 1 time= 0.0 The DFT is already converged - Total DFT energy = -2088.388239840933 + Total DFT energy = -2088.388239840545 @@ -7621,14 +7684,14 @@ File balance: exchanges= 1 moved= 1 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.03 | 19.93 | + | CPU | 0.01 | 7.19 | ---------------------------------------- - | WALL | 0.03 | 19.93 | + | WALL | 0.01 | 7.21 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -2088.38823984 -2.0D-08 0.00000 0.00000 0.00014 0.00025 187.6 +@ 3 -2088.38823984 -2.0D-08 0.00000 0.00000 0.00014 0.00025 79.2 ok ok ok ok @@ -7650,7 +7713,7 @@ File balance: exchanges= 1 moved= 1 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -2088.38823984 -2.0D-08 0.00000 0.00000 0.00014 0.00025 187.6 +@ 3 -2088.38823984 -2.0D-08 0.00000 0.00000 0.00014 0.00025 79.2 ok ok ok ok @@ -7673,8 +7736,8 @@ File balance: exchanges= 1 moved= 1 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 cr 24.0000 0.00000000 0.00000000 -0.84512855 - 2 cr 24.0000 0.00000000 0.00000000 0.84512855 + 1 cr 24.0000 0.00000000 0.00000000 -0.84512859 + 2 cr 24.0000 0.00000000 0.00000000 0.84512859 Atomic Mass ----------- @@ -7682,7 +7745,7 @@ File balance: exchanges= 1 moved= 1 time= 0.0 cr 51.940500 - Effective nuclear repulsion energy (a.u.) 180.3312027858 + Effective nuclear repulsion energy (a.u.) 180.3311937734 Nuclear Dipole moment (a.u.) ---------------------------- @@ -7730,7 +7793,7 @@ File balance: exchanges= 1 moved= 1 time= 0.0 - Task times cpu: 155.9s wall: 157.5s + Task times cpu: 61.4s wall: 64.3s NWChem Input Module @@ -7794,8 +7857,8 @@ File balance: exchanges= 1 moved= 1 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 cr 24.0000 0.00000000 0.00000000 -0.84512855 - 2 cr 24.0000 0.00000000 0.00000000 0.84512855 + 1 cr 24.0000 0.00000000 0.00000000 -0.84512859 + 2 cr 24.0000 0.00000000 0.00000000 0.84512859 Atomic Mass ----------- @@ -7803,7 +7866,7 @@ File balance: exchanges= 1 moved= 1 time= 0.0 cr 51.940500 - Effective nuclear repulsion energy (a.u.) 180.3312027858 + Effective nuclear repulsion energy (a.u.) 180.3311937734 Nuclear Dipole moment (a.u.) ---------------------------- @@ -7823,6 +7886,7 @@ File balance: exchanges= 1 moved= 1 time= 0.0 1 2 + NWChem DFT Module ----------------- @@ -7893,31 +7957,30 @@ File balance: exchanges= 1 moved= 1 time= 0.0 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-10 - Spatial weight screening/radius(au): 2.29D+01 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -2086.28906745 - Time after variat. SCF: 184.1 - Time prior to 1st pass: 184.1 + Time after variat. SCF: 75.5 + Time prior to 1st pass: 75.5 - Integral file = ./dft_cr2.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 83 Max. records in file = 24024 + Max. records in memory = 42 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.390D+05 #integrals = 3.024D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 1 moved= 1 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./dft_cr2.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = 128126 + Max. records in memory = 13 Max. recs in file = 111204 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -7931,60 +7994,24 @@ File balance: exchanges= 1 moved= 1 time= 0.0 Symmetry fudging - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated sigma= .10D-02 eFermi= -0.25658 T*S= -1.14E-03 nel(1)= 24.00 nel(2)= 24.00 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 7.36 7355765 - Stack Space remaining (MW): 13.11 13106119 + Heap Space remaining (MW): 13.47 13467009 + Stack Space remaining (MW): 16.38 16382919 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2088.6305658139 -2.27D+03 1.34D-02 1.62D+01 191.2 + d= 0,ls=0.0,diis 1 -2088.6305657284 -2.27D+03 1.34D-02 1.62D+01 78.3 1.34D-02 1.62D+01 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= 0.08861 T*S= -1.13E-03 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 2 -2087.5140192313 1.12D+00 2.03D-01 1.74D+00 192.3 - 2.03D-01 1.74D+00 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.14306 T*S= -3.28E-43 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 3 -2073.3711053663 1.41D+01 2.03D-01 1.89D+01 193.4 - 2.03D-01 1.89D+01 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated @@ -7992,11 +8019,47 @@ File balance: exchanges= 1 moved= 1 time= 0.0 Symmetry fudging + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= 0.08861 T*S= -1.13E-03 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 2 -2087.5140193413 1.12D+00 2.03D-01 1.74D+00 78.8 + 2.03D-01 1.74D+00 + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + Symmetry fudging + + !! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.14306 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 3 -2073.3711061954 1.41D+01 2.03D-01 1.89D+01 79.3 + 2.03D-01 1.89D+01 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + sigma= .10D-02 eFermi= -0.06353 T*S= -1.69E-04 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 4 -2088.3491183886 -1.50D+01 5.48D-03 9.84D-02 194.5 + d= 0,ls=0.0,diis 4 -2088.3491183796 -1.50D+01 5.48D-03 9.84D-02 79.8 5.48D-03 9.84D-02 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -8010,47 +8073,47 @@ File balance: exchanges= 1 moved= 1 time= 0.0 Symmetry fudging - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.08772 T*S= -1.05-109 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.08772 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 5 -2088.2791451645 7.00D-02 1.91D-03 2.30D-01 195.6 + d= 0,ls=0.0,diis 5 -2088.2791450024 7.00D-02 1.91D-03 2.30D-01 80.3 1.91D-03 2.30D-01 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging + !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - Symmetry fudging - !! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09487 T*S= -2.18-113 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.09487 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 6 -2088.3503318245 -7.12D-02 6.80D-04 7.42D-02 196.8 + d= 0,ls=0.0,diis 6 -2088.3503318229 -7.12D-02 6.80D-04 7.42D-02 80.8 6.80D-04 7.42D-02 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated sigma= .10D-02 eFermi= -0.11883 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 7 -2088.3703502971 -2.00D-02 6.61D-04 1.86D-02 197.9 + d= 0,ls=0.0,diis 7 -2088.3703502953 -2.00D-02 6.61D-04 1.86D-02 81.3 6.61D-04 1.86D-02 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -8064,12 +8127,19 @@ File balance: exchanges= 1 moved= 1 time= 0.0 Symmetry fudging - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated sigma= .10D-02 eFermi= -0.11843 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 8 -2088.3768661388 -6.52D-03 2.46D-05 3.05D-05 199.0 - 2.46D-05 3.05D-05 + d= 0,ls=0.0,diis 8 -2088.3768659889 -6.52D-03 4.50D-05 3.12D-05 81.8 + 4.50D-05 3.12D-05 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -8077,26 +8147,19 @@ File balance: exchanges= 1 moved= 1 time= 0.0 !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + sigma= .10D-02 eFermi= -0.11842 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 9 -2088.3766830420 1.83D-04 4.69D-05 1.00D-03 82.3 + 4.69D-05 1.00D-03 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.11841 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 9 -2088.3768388971 2.72D-05 3.20D-05 1.82D-04 200.1 - 3.20D-05 1.82D-04 - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - Symmetry fudging - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging @@ -8104,26 +8167,33 @@ File balance: exchanges= 1 moved= 1 time= 0.0 sigma= .10D-02 eFermi= -0.11817 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 10 -2088.3768477921 -8.89D-06 1.72D-05 1.36D-04 201.2 - 1.72D-05 1.36D-04 + d= 0,ls=0.0,diis 10 -2088.3768683951 -1.85D-04 1.11D-05 2.75D-05 82.9 + 1.11D-05 2.75D-05 - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.11809 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 11 -2088.3768741663 -5.77D-06 2.25D-06 2.75D-07 83.4 + 2.25D-06 2.75D-07 + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.11809 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 11 -2088.3768741781 -2.64D-05 2.25D-06 2.74D-07 202.3 - 2.25D-06 2.74D-07 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -8131,23 +8201,16 @@ File balance: exchanges= 1 moved= 1 time= 0.0 !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 36 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.11809 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 12 -2088.3768742688 -9.06D-08 9.25D-08 3.05D-10 203.4 - 9.25D-08 3.05D-10 + d= 0,ls=0.0,diis 12 -2088.3768742570 -9.08D-08 1.08D-07 3.55D-10 83.9 + 1.08D-07 3.55D-10 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -8158,350 +8221,35 @@ File balance: exchanges= 1 moved= 1 time= 0.0 sigma= .10D-02 eFermi= -0.11809 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 13 -2088.3768742689 -1.04D-10 3.60D-08 3.43D-11 204.6 - 3.60D-08 3.43D-11 + d= 0,ls=0.0,diis 13 -2088.3768742571 -7.73D-11 5.80D-08 1.95D-10 84.4 + 5.80D-08 1.95D-10 - Total DFT energy = -2088.376874268868 - One electron energy = -3234.104570823747 - Coulomb energy = 1062.142802231527 - Exchange-Corr. energy = -96.746308462452 - Nuclear repulsion energy = 180.331202785804 + Total DFT energy = -2088.376874257106 + One electron energy = -3234.104552819800 + Coulomb energy = 1062.142793183696 + Exchange-Corr. energy = -96.746308394446 + Nuclear repulsion energy = 180.331193773444 - Numeric. integr. density = 48.000000202632 + Numeric. integr. density = 48.000000202630 - Total iterative time = 20.5s + Total iterative time = 8.9s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 15 Occ=1.000000D+00 E=-1.687860D+00 Symmetry=b2 - MO Center= -8.7D-31, 5.1D-16, 1.5D-06, r^2= 1.0D+00 + Vector 14 Occ=1.000000D+00 E=-1.687860D+00 Symmetry=b2 + MO Center= 8.1D-33, -3.2D-18, 1.6D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -0.551875 2 Cr py 19 -0.551874 1 Cr py 66 0.253848 2 Cr py 13 0.253848 1 Cr py 69 -0.227746 2 Cr py 16 -0.227746 1 Cr py - Vector 16 Occ=1.000000D+00 E=-1.656602D+00 Symmetry=b2 - MO Center= 2.6D-32, -7.2D-17, -1.5D-06, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.562492 1 Cr py 72 0.562491 2 Cr py - 13 0.258858 1 Cr py 66 -0.258858 2 Cr py - 16 -0.233600 1 Cr py 69 0.233600 2 Cr py - - Vector 17 Occ=1.000000D+00 E=-1.656602D+00 Symmetry=b1 - MO Center= -2.1D-16, -1.3D-31, -1.5D-06, r^2= 1.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.562492 1 Cr px 71 0.562491 2 Cr px - 12 0.258858 1 Cr px 65 -0.258858 2 Cr px - 15 -0.233600 1 Cr px 68 0.233600 2 Cr px - - Vector 18 Occ=1.000000D+00 E=-1.599892D+00 Symmetry=a1 - MO Center= -2.3D-16, -2.4D-16, -4.3D-07, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.580681 1 Cr pz 73 0.580681 2 Cr pz - 14 -0.266136 1 Cr pz 67 -0.266136 2 Cr pz - 17 0.241938 1 Cr pz 70 0.241937 2 Cr pz - - Vector 19 Occ=1.000000D+00 E=-2.179977D-01 Symmetry=b1 - MO Center= 6.8D-16, -1.4D-31, 4.8D-07, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 88 -0.280215 2 Cr d 1 35 0.280215 1 Cr d 1 - 83 -0.269257 2 Cr d 1 30 0.269257 1 Cr d 1 - 93 -0.248544 2 Cr d 1 40 0.248544 1 Cr d 1 - - Vector 20 Occ=1.000000D+00 E=-2.179977D-01 Symmetry=b2 - MO Center= -3.3D-32, 2.7D-16, 4.8D-07, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 86 0.280215 2 Cr d -1 33 -0.280215 1 Cr d -1 - 81 0.269257 2 Cr d -1 28 -0.269257 1 Cr d -1 - 91 0.248544 2 Cr d -1 38 -0.248544 1 Cr d -1 - - Vector 21 Occ=1.000000D+00 E=-2.105101D-01 Symmetry=a1 - MO Center= -1.5D-14, 2.7D-14, 5.4D-07, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 87 -0.288665 2 Cr d 0 34 -0.288665 1 Cr d 0 - 82 -0.272232 2 Cr d 0 29 -0.272232 1 Cr d 0 - 92 -0.229117 2 Cr d 0 39 -0.229117 1 Cr d 0 - 7 0.154033 1 Cr s 60 0.154033 2 Cr s - - Vector 22 Occ=1.000000D+00 E=-1.583136D-01 Symmetry=a1 - MO Center= 5.7D-14, -9.7D-14, 3.2D-06, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 0.333701 2 Cr s 7 0.333700 1 Cr s - 61 0.280161 2 Cr s 8 0.280160 1 Cr s - 59 -0.261977 2 Cr s 6 -0.261977 1 Cr s - 58 -0.198301 2 Cr s 5 -0.198300 1 Cr s - - Vector 23 Occ=1.000000D+00 E=-1.493367D-01 Symmetry=a1 - MO Center= 5.9D-15, 1.5D-14, 1.1D-06, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.276422 2 Cr d 2 36 0.276421 1 Cr d 2 - 84 0.271836 2 Cr d 2 31 0.271835 1 Cr d 2 - 94 0.257828 2 Cr d 2 41 0.257828 1 Cr d 2 - - Vector 24 Occ=1.000000D+00 E=-1.493366D-01 Symmetry=a2 - MO Center= -4.3D-15, 2.8D-15, 1.1D-06, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 85 0.276422 2 Cr d -2 32 0.276421 1 Cr d -2 - 80 0.271836 2 Cr d -2 27 0.271835 1 Cr d -2 - 90 0.257828 2 Cr d -2 37 0.257828 1 Cr d -2 - - Vector 25 Occ=0.000000D+00 E=-8.395263D-02 Symmetry=a1 - MO Center= 3.2D-14, -1.8D-14, -1.1D-06, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -0.308008 1 Cr d 2 89 0.308008 2 Cr d 2 - 31 -0.303503 1 Cr d 2 84 0.303502 2 Cr d 2 - 41 -0.270525 1 Cr d 2 94 0.270525 2 Cr d 2 - 46 -0.163313 1 Cr d 2 99 0.163313 2 Cr d 2 - - Vector 26 Occ=0.000000D+00 E=-8.395254D-02 Symmetry=a2 - MO Center= 1.1D-14, 8.8D-15, -1.1D-06, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.308008 1 Cr d -2 85 -0.308007 2 Cr d -2 - 27 0.303503 1 Cr d -2 80 -0.303502 2 Cr d -2 - 37 0.270525 1 Cr d -2 90 -0.270525 2 Cr d -2 - 42 0.163313 1 Cr d -2 95 -0.163313 2 Cr d -2 - - Vector 27 Occ=0.000000D+00 E=-8.387577D-02 Symmetry=a1 - MO Center= 2.6D-14, 5.7D-14, -1.4D-06, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.316082 1 Cr s 61 1.316081 2 Cr s - 7 -0.591393 1 Cr s 60 0.591393 2 Cr s - 6 0.181541 1 Cr s 59 -0.181540 2 Cr s - - Vector 28 Occ=0.000000D+00 E=-4.908265D-02 Symmetry=b2 - MO Center= -2.8D-15, -6.7D-14, 1.6D-05, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 78 0.274088 2 Cr py 25 -0.274078 1 Cr py - 81 0.268301 2 Cr d -1 28 0.268300 1 Cr d -1 - 86 0.268239 2 Cr d -1 33 0.268238 1 Cr d -1 - 91 0.254045 2 Cr d -1 38 0.254044 1 Cr d -1 - 96 0.152528 2 Cr d -1 43 0.152527 1 Cr d -1 - - Vector 29 Occ=0.000000D+00 E=-4.908265D-02 Symmetry=b1 - MO Center= -3.7D-14, -5.4D-15, 1.6D-05, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 77 0.274088 2 Cr px 24 -0.274078 1 Cr px - 83 -0.268301 2 Cr d 1 30 -0.268300 1 Cr d 1 - 88 -0.268239 2 Cr d 1 35 -0.268238 1 Cr d 1 - 93 -0.254045 2 Cr d 1 40 -0.254044 1 Cr d 1 - 98 -0.152528 2 Cr d 1 45 -0.152527 1 Cr d 1 - - Vector 30 Occ=0.000000D+00 E=-4.471667D-02 Symmetry=b2 - MO Center= 4.1D-15, 5.5D-14, -1.5D-05, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 -0.478062 1 Cr py 78 -0.478057 2 Cr py - - Vector 31 Occ=0.000000D+00 E=-4.471667D-02 Symmetry=b1 - MO Center= -4.8D-14, -3.2D-15, -1.5D-05, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -0.478062 1 Cr px 77 -0.478057 2 Cr px - - Vector 32 Occ=0.000000D+00 E=-2.148197D-02 Symmetry=a1 - MO Center= -2.1D-16, 2.9D-15, -1.4D-07, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 0.606581 2 Cr s 8 -0.606581 1 Cr s - 29 -0.284087 1 Cr d 0 82 0.284087 2 Cr d 0 - 39 -0.283210 1 Cr d 0 92 0.283210 2 Cr d 0 - 34 -0.282501 1 Cr d 0 87 0.282501 2 Cr d 0 - 97 0.279115 2 Cr d 0 44 -0.279115 1 Cr d 0 - - Vector 33 Occ=0.000000D+00 E= 3.005253D-02 Symmetry=a1 - MO Center= -2.4D-15, -6.3D-16, -1.3D-06, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 79 -0.940889 2 Cr pz 26 0.940889 1 Cr pz - 8 -0.274477 1 Cr s 61 -0.274475 2 Cr s - 59 -0.152299 2 Cr s 6 -0.152299 1 Cr s - - Vector 34 Occ=0.000000D+00 E= 6.588246D-02 Symmetry=a1 - MO Center= -1.2D-15, -5.4D-15, 5.5D-06, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 9.327295 2 Cr s 8 -9.327289 1 Cr s - 79 -4.057483 2 Cr pz 26 -4.057478 1 Cr pz - 7 -2.413848 1 Cr s 60 2.413838 2 Cr s - 76 -0.620439 2 Cr pz 23 -0.620439 1 Cr pz - 97 0.468876 2 Cr d 0 44 -0.468874 1 Cr d 0 - - Vector 35 Occ=0.000000D+00 E= 7.169779D-02 Symmetry=b1 - MO Center= -2.0D-14, -3.7D-15, -1.1D-07, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -2.123697 1 Cr px 77 2.123696 2 Cr px - 45 0.484645 1 Cr d 1 98 0.484644 2 Cr d 1 - 88 0.178818 2 Cr d 1 35 0.178818 1 Cr d 1 - 83 0.173596 2 Cr d 1 30 0.173596 1 Cr d 1 - - Vector 36 Occ=0.000000D+00 E= 7.169779D-02 Symmetry=b2 - MO Center= -7.9D-15, 3.1D-14, -1.1D-07, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 2.123697 1 Cr py 78 -2.123696 2 Cr py - 43 0.484645 1 Cr d -1 96 0.484644 2 Cr d -1 - 86 0.178818 2 Cr d -1 33 0.178818 1 Cr d -1 - 81 0.173596 2 Cr d -1 28 0.173596 1 Cr d -1 - - Vector 37 Occ=0.000000D+00 E= 8.082594D-02 Symmetry=a1 - MO Center= -2.7D-29, -1.6D-29, -5.0D-06, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 2.187410 2 Cr s 7 2.187396 1 Cr s - 8 -1.466145 1 Cr s 61 -1.466098 2 Cr s - 26 -1.215322 1 Cr pz 79 1.215301 2 Cr pz - 44 -0.493221 1 Cr d 0 97 -0.493218 2 Cr d 0 - 6 -0.262745 1 Cr s 59 -0.262745 2 Cr s - - Vector 38 Occ=0.000000D+00 E= 1.665922D-01 Symmetry=a1 - MO Center= 3.2D-15, 1.6D-15, 1.3D-06, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 0.574897 2 Cr d 2 46 0.574896 1 Cr d 2 - 94 -0.167584 2 Cr d 2 41 -0.167584 1 Cr d 2 - - Vector 39 Occ=0.000000D+00 E= 1.665922D-01 Symmetry=a2 - MO Center= 1.7D-16, 2.1D-15, 1.3D-06, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 0.574897 2 Cr d -2 42 0.574896 1 Cr d -2 - 90 -0.167584 2 Cr d -2 37 -0.167584 1 Cr d -2 - - Vector 40 Occ=0.000000D+00 E= 2.176102D-01 Symmetry=b1 - MO Center= 2.0D-15, -4.0D-16, -5.8D-09, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -0.791120 2 Cr d 1 45 0.791117 1 Cr d 1 - 24 0.295860 1 Cr px 77 0.295855 2 Cr px - - Vector 41 Occ=0.000000D+00 E= 2.176102D-01 Symmetry=b2 - MO Center= -5.3D-18, -1.8D-16, -5.8D-09, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 0.791120 2 Cr d -1 43 -0.791117 1 Cr d -1 - 25 0.295860 1 Cr py 78 0.295855 2 Cr py - - Vector 42 Occ=0.000000D+00 E= 2.290557D-01 Symmetry=a1 - MO Center= 1.4D-15, 3.9D-15, 3.5D-07, r^2= 7.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.282460 1 Cr s 61 1.282459 2 Cr s - 97 -0.906191 2 Cr d 0 44 0.906189 1 Cr d 0 - 7 0.859136 1 Cr s 60 -0.859133 2 Cr s - 26 -0.556652 1 Cr pz 79 -0.556648 2 Cr pz - 76 0.534489 2 Cr pz 23 0.534489 1 Cr pz - - Vector 43 Occ=0.000000D+00 E= 2.454030D-01 Symmetry=a1 - MO Center= 8.8D-17, 1.3D-15, -1.3D-06, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 -1.197803 1 Cr d 2 99 1.197802 2 Cr d 2 - - Vector 44 Occ=0.000000D+00 E= 2.454031D-01 Symmetry=a2 - MO Center= 1.3D-15, 6.2D-16, -1.3D-06, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.197803 1 Cr d -2 95 -1.197802 2 Cr d -2 - - Vector 45 Occ=0.000000D+00 E= 2.778755D-01 Symmetry=b2 - MO Center= -8.7D-16, -5.2D-15, 4.3D-06, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 78 -3.971104 2 Cr py 25 3.971101 1 Cr py - 96 2.178632 2 Cr d -1 43 2.178631 1 Cr d -1 - 38 -0.163468 1 Cr d -1 91 -0.163467 2 Cr d -1 - - Vector 46 Occ=0.000000D+00 E= 2.778755D-01 Symmetry=b1 - MO Center= -1.5D-15, -3.4D-16, 4.3D-06, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 77 -3.971104 2 Cr px 24 3.971101 1 Cr px - 98 -2.178632 2 Cr d 1 45 -2.178631 1 Cr d 1 - 40 0.163468 1 Cr d 1 93 0.163467 2 Cr d 1 - - Vector 47 Occ=0.000000D+00 E= 2.995802D-01 Symmetry=b1 - MO Center= -2.8D-15, -1.5D-15, -4.5D-06, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 74 1.043404 2 Cr px 21 1.043404 1 Cr px - 24 -0.562504 1 Cr px 77 -0.562485 2 Cr px - 45 0.406490 1 Cr d 1 98 -0.406479 2 Cr d 1 - 18 -0.315914 1 Cr px 71 -0.315913 2 Cr px - - Vector 48 Occ=0.000000D+00 E= 2.995802D-01 Symmetry=b2 - MO Center= -9.0D-17, -8.7D-16, -4.5D-06, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 75 -1.043404 2 Cr py 22 -1.043404 1 Cr py - 25 0.562504 1 Cr py 78 0.562485 2 Cr py - 43 0.406490 1 Cr d -1 96 -0.406479 2 Cr d -1 - 19 0.315914 1 Cr py 72 0.315913 2 Cr py - - Vector 49 Occ=0.000000D+00 E= 3.031188D-01 Symmetry=a1 - MO Center= -2.1D-16, -2.1D-16, 9.7D-06, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 79 3.427925 2 Cr pz 26 -3.427852 1 Cr pz - 7 2.867122 1 Cr s 60 2.867028 2 Cr s - 97 -2.136497 2 Cr d 0 44 -2.136483 1 Cr d 0 - 61 -1.414191 2 Cr s 8 -1.414080 1 Cr s - 23 0.700217 1 Cr pz 76 -0.700203 2 Cr pz - - Vector 50 Occ=0.000000D+00 E= 3.169958D-01 Symmetry=a1 - MO Center= 1.2D-30, 1.8D-30, -1.0D-05, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 11.605338 1 Cr s 61 -11.605325 2 Cr s - 60 -10.266425 2 Cr s 7 10.266398 1 Cr s - 26 7.705670 1 Cr pz 79 7.705637 2 Cr pz - 44 1.600920 1 Cr d 0 97 -1.600899 2 Cr d 0 - 76 1.534964 2 Cr pz 23 1.534958 1 Cr pz - - Vector 51 Occ=0.000000D+00 E= 3.740624D-01 Symmetry=a1 - MO Center= -4.3D-16, -4.3D-16, -8.3D-07, r^2= 5.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.709489 1 Cr s 60 1.709481 2 Cr s - 97 -1.396317 2 Cr d 0 44 -1.396317 1 Cr d 0 - 79 1.104299 2 Cr pz 26 -1.104294 1 Cr pz - 61 -0.993284 2 Cr s 8 -0.993277 1 Cr s - 76 0.760515 2 Cr pz 23 -0.760514 1 Cr pz - - Vector 52 Occ=0.000000D+00 E= 5.098403D-01 Symmetry=b2 - MO Center= -5.9D-16, 5.7D-17, -3.8D-07, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 78 -1.999982 2 Cr py 25 1.999982 1 Cr py - 43 1.902364 1 Cr d -1 96 1.902364 2 Cr d -1 - 22 1.789211 1 Cr py 75 -1.789211 2 Cr py - 19 -0.359381 1 Cr py 72 0.359381 2 Cr py - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - Vector 15 Occ=1.000000D+00 E=-1.687860D+00 Symmetry=b1 - MO Center= 4.1D-16, -3.6D-31, 1.5D-06, r^2= 1.0D+00 + MO Center= -3.2D-18, 1.3D-32, 1.6D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.551875 2 Cr px 18 0.551874 1 Cr px @@ -8509,7 +8257,7 @@ File balance: exchanges= 1 moved= 1 time= 0.0 68 0.227746 2 Cr px 15 0.227746 1 Cr px Vector 16 Occ=1.000000D+00 E=-1.656602D+00 Symmetry=b2 - MO Center= 3.1D-31, -1.5D-16, -1.5D-06, r^2= 1.0D+00 + MO Center= 1.4D-33, 2.9D-19, -1.6D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -0.562492 1 Cr py 72 0.562491 2 Cr py @@ -8517,7 +8265,7 @@ File balance: exchanges= 1 moved= 1 time= 0.0 16 -0.233600 1 Cr py 69 0.233600 2 Cr py Vector 17 Occ=1.000000D+00 E=-1.656602D+00 Symmetry=b1 - MO Center= -4.0D-18, 2.5D-31, -1.5D-06, r^2= 1.0D+00 + MO Center= 2.9D-19, 3.6D-33, -1.6D-06, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.562492 1 Cr px 71 -0.562491 2 Cr px @@ -8525,31 +8273,31 @@ File balance: exchanges= 1 moved= 1 time= 0.0 15 0.233600 1 Cr px 68 -0.233600 2 Cr px Vector 18 Occ=1.000000D+00 E=-1.599892D+00 Symmetry=a1 - MO Center= -2.3D-16, -2.4D-16, -4.3D-07, r^2= 1.1D+00 + MO Center= -2.4D-16, -2.0D-16, -4.4D-07, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.580681 1 Cr pz 73 0.580681 2 Cr pz 14 -0.266136 1 Cr pz 67 -0.266136 2 Cr pz 17 0.241938 1 Cr pz 70 0.241937 2 Cr pz - Vector 19 Occ=1.000000D+00 E=-2.179977D-01 Symmetry=b2 - MO Center= 7.7D-33, 7.6D-17, 4.8D-07, r^2= 1.3D+00 + Vector 19 Occ=1.000000D+00 E=-2.179975D-01 Symmetry=b2 + MO Center= -3.4D-32, 2.3D-16, 5.0D-07, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 86 -0.280215 2 Cr d -1 33 0.280215 1 Cr d -1 - 81 -0.269257 2 Cr d -1 28 0.269257 1 Cr d -1 - 91 -0.248544 2 Cr d -1 38 0.248544 1 Cr d -1 + 86 0.280215 2 Cr d -1 33 -0.280215 1 Cr d -1 + 81 0.269257 2 Cr d -1 28 -0.269257 1 Cr d -1 + 91 0.248544 2 Cr d -1 38 -0.248544 1 Cr d -1 - Vector 20 Occ=1.000000D+00 E=-2.179977D-01 Symmetry=b1 - MO Center= 2.3D-16, -3.2D-32, 4.8D-07, r^2= 1.3D+00 + Vector 20 Occ=1.000000D+00 E=-2.179975D-01 Symmetry=b1 + MO Center= 2.3D-16, -3.1D-32, 5.0D-07, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 0.280215 2 Cr d 1 35 -0.280215 1 Cr d 1 83 0.269257 2 Cr d 1 30 -0.269257 1 Cr d 1 93 0.248544 2 Cr d 1 40 -0.248544 1 Cr d 1 - Vector 21 Occ=1.000000D+00 E=-2.105101D-01 Symmetry=a1 - MO Center= -6.1D-15, 1.0D-14, 5.4D-07, r^2= 1.6D+00 + Vector 21 Occ=1.000000D+00 E=-2.105100D-01 Symmetry=a1 + MO Center= -3.1D-16, -2.7D-16, 5.7D-07, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 -0.288665 2 Cr d 0 34 -0.288665 1 Cr d 0 @@ -8557,33 +8305,33 @@ File balance: exchanges= 1 moved= 1 time= 0.0 92 -0.229117 2 Cr d 0 39 -0.229117 1 Cr d 0 7 0.154033 1 Cr s 60 0.154033 2 Cr s - Vector 22 Occ=1.000000D+00 E=-1.583136D-01 Symmetry=a1 - MO Center= -2.7D-14, 5.1D-14, 3.2D-06, r^2= 4.5D+00 + Vector 22 Occ=1.000000D+00 E=-1.583135D-01 Symmetry=a1 + MO Center= 1.6D-16, 2.0D-16, 3.4D-06, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -0.333701 2 Cr s 7 -0.333700 1 Cr s - 61 -0.280161 2 Cr s 8 -0.280160 1 Cr s - 59 0.261977 2 Cr s 6 0.261977 1 Cr s - 58 0.198301 2 Cr s 5 0.198300 1 Cr s + 60 0.333701 2 Cr s 7 0.333699 1 Cr s + 61 0.280161 2 Cr s 8 0.280160 1 Cr s + 59 -0.261977 2 Cr s 6 -0.261977 1 Cr s + 58 -0.198300 2 Cr s 5 -0.198300 1 Cr s - Vector 23 Occ=1.000000D+00 E=-1.493367D-01 Symmetry=a1 - MO Center= -6.2D-15, -9.5D-15, 1.1D-06, r^2= 1.6D+00 + Vector 23 Occ=1.000000D+00 E=-1.493366D-01 Symmetry=a1 + MO Center= -2.8D-16, -2.6D-16, 1.2D-06, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 0.276422 2 Cr d 2 36 0.276421 1 Cr d 2 84 0.271836 2 Cr d 2 31 0.271835 1 Cr d 2 94 0.257828 2 Cr d 2 41 0.257828 1 Cr d 2 - Vector 24 Occ=1.000000D+00 E=-1.493366D-01 Symmetry=a2 - MO Center= 5.4D-16, 2.2D-15, 1.1D-06, r^2= 1.6D+00 + Vector 24 Occ=1.000000D+00 E=-1.493365D-01 Symmetry=a2 + MO Center= -1.1D-15, -1.9D-16, 1.2D-06, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 -0.276422 2 Cr d -2 32 -0.276421 1 Cr d -2 - 80 -0.271836 2 Cr d -2 27 -0.271835 1 Cr d -2 - 90 -0.257828 2 Cr d -2 37 -0.257828 1 Cr d -2 + 85 0.276422 2 Cr d -2 32 0.276421 1 Cr d -2 + 80 0.271836 2 Cr d -2 27 0.271835 1 Cr d -2 + 90 0.257828 2 Cr d -2 37 0.257828 1 Cr d -2 - Vector 25 Occ=0.000000D+00 E=-8.395263D-02 Symmetry=a1 - MO Center= 7.4D-15, -9.1D-15, -1.1D-06, r^2= 1.5D+00 + Vector 25 Occ=0.000000D+00 E=-8.395249D-02 Symmetry=a1 + MO Center= -1.4D-15, -1.1D-15, -1.2D-06, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 -0.308008 1 Cr d 2 89 0.308008 2 Cr d 2 @@ -8591,8 +8339,8 @@ File balance: exchanges= 1 moved= 1 time= 0.0 41 -0.270525 1 Cr d 2 94 0.270525 2 Cr d 2 46 -0.163313 1 Cr d 2 99 0.163313 2 Cr d 2 - Vector 26 Occ=0.000000D+00 E=-8.395254D-02 Symmetry=a2 - MO Center= 1.6D-15, 7.8D-15, -1.1D-06, r^2= 1.5D+00 + Vector 26 Occ=0.000000D+00 E=-8.395240D-02 Symmetry=a2 + MO Center= 7.0D-16, -9.2D-16, -1.2D-06, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 -0.308008 1 Cr d -2 85 0.308007 2 Cr d -2 @@ -8600,48 +8348,48 @@ File balance: exchanges= 1 moved= 1 time= 0.0 37 -0.270525 1 Cr d -2 90 0.270525 2 Cr d -2 42 -0.163313 1 Cr d -2 95 0.163313 2 Cr d -2 - Vector 27 Occ=0.000000D+00 E=-8.387577D-02 Symmetry=a1 - MO Center= -5.3D-25, -9.6D-26, -1.4D-06, r^2= 7.5D+00 + Vector 27 Occ=0.000000D+00 E=-8.387573D-02 Symmetry=a1 + MO Center= -2.6D-27, 4.2D-27, -1.5D-06, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.316082 1 Cr s 61 -1.316081 2 Cr s - 7 0.591393 1 Cr s 60 -0.591393 2 Cr s - 6 -0.181541 1 Cr s 59 0.181540 2 Cr s + 8 -1.316082 1 Cr s 61 1.316082 2 Cr s + 7 -0.591393 1 Cr s 60 0.591393 2 Cr s + 6 0.181541 1 Cr s 59 -0.181540 2 Cr s - Vector 28 Occ=0.000000D+00 E=-4.908265D-02 Symmetry=b1 - MO Center= -4.8D-15, -7.0D-15, 1.6D-05, r^2= 2.9D+00 + Vector 28 Occ=0.000000D+00 E=-4.908255D-02 Symmetry=b2 + MO Center= 1.6D-16, 1.0D-15, 1.6D-05, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.274088 2 Cr px 24 -0.274078 1 Cr px - 83 -0.268301 2 Cr d 1 30 -0.268300 1 Cr d 1 - 88 -0.268239 2 Cr d 1 35 -0.268238 1 Cr d 1 - 93 -0.254045 2 Cr d 1 40 -0.254044 1 Cr d 1 - 98 -0.152528 2 Cr d 1 45 -0.152527 1 Cr d 1 - - Vector 29 Occ=0.000000D+00 E=-4.908265D-02 Symmetry=b2 - MO Center= -2.3D-15, 2.3D-15, 1.6D-05, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 78 -0.274088 2 Cr py 25 0.274078 1 Cr py + 78 -0.274088 2 Cr py 25 0.274079 1 Cr py 81 -0.268301 2 Cr d -1 28 -0.268300 1 Cr d -1 86 -0.268239 2 Cr d -1 33 -0.268238 1 Cr d -1 91 -0.254045 2 Cr d -1 38 -0.254044 1 Cr d -1 96 -0.152528 2 Cr d -1 43 -0.152527 1 Cr d -1 - Vector 30 Occ=0.000000D+00 E=-4.471667D-02 Symmetry=b1 - MO Center= 3.8D-14, -2.5D-15, -1.5D-05, r^2= 6.0D+00 + Vector 29 Occ=0.000000D+00 E=-4.908255D-02 Symmetry=b1 + MO Center= 7.5D-16, 1.3D-15, 1.6D-05, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 -0.274088 2 Cr px 24 0.274079 1 Cr px + 83 0.268301 2 Cr d 1 30 0.268300 1 Cr d 1 + 88 0.268239 2 Cr d 1 35 0.268238 1 Cr d 1 + 93 0.254045 2 Cr d 1 40 0.254044 1 Cr d 1 + 98 0.152528 2 Cr d 1 45 0.152527 1 Cr d 1 + + Vector 30 Occ=0.000000D+00 E=-4.471662D-02 Symmetry=b2 + MO Center= 4.8D-16, -2.7D-16, -1.6D-05, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -0.478062 1 Cr py 78 -0.478057 2 Cr py + + Vector 31 Occ=0.000000D+00 E=-4.471662D-02 Symmetry=b1 + MO Center= -2.1D-16, -1.3D-16, -1.6D-05, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.478062 1 Cr px 77 0.478057 2 Cr px - Vector 31 Occ=0.000000D+00 E=-4.471667D-02 Symmetry=b2 - MO Center= -7.8D-16, -5.3D-14, -1.5D-05, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.478062 1 Cr py 78 0.478057 2 Cr py - - Vector 32 Occ=0.000000D+00 E=-2.148197D-02 Symmetry=a1 - MO Center= 1.8D-15, -1.1D-15, -1.4D-07, r^2= 2.4D+00 + Vector 32 Occ=0.000000D+00 E=-2.148187D-02 Symmetry=a1 + MO Center= -1.4D-16, -3.1D-16, -1.5D-07, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 -0.606581 2 Cr s 8 0.606581 1 Cr s @@ -8650,174 +8398,505 @@ File balance: exchanges= 1 moved= 1 time= 0.0 34 0.282501 1 Cr d 0 87 -0.282501 2 Cr d 0 97 -0.279115 2 Cr d 0 44 0.279115 1 Cr d 0 - Vector 33 Occ=0.000000D+00 E= 3.005253D-02 Symmetry=a1 - MO Center= 1.2D-17, -1.2D-17, -1.3D-06, r^2= 8.6D+00 + Vector 33 Occ=0.000000D+00 E= 3.005257D-02 Symmetry=a1 + MO Center= 2.7D-30, 2.4D-30, -1.3D-06, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 -0.940889 2 Cr pz 26 0.940889 1 Cr pz 8 -0.274477 1 Cr s 61 -0.274475 2 Cr s 59 -0.152299 2 Cr s 6 -0.152299 1 Cr s - Vector 34 Occ=0.000000D+00 E= 6.588246D-02 Symmetry=a1 - MO Center= -2.3D-13, 4.1D-13, 5.5D-06, r^2= 1.9D+01 + Vector 34 Occ=0.000000D+00 E= 6.588249D-02 Symmetry=a1 + MO Center= -7.5D-30, -8.5D-30, 5.7D-06, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -9.327295 2 Cr s 8 9.327289 1 Cr s - 79 4.057483 2 Cr pz 26 4.057478 1 Cr pz - 7 2.413848 1 Cr s 60 -2.413838 2 Cr s + 61 -9.327295 2 Cr s 8 9.327288 1 Cr s + 79 4.057483 2 Cr pz 26 4.057477 1 Cr pz + 7 2.413847 1 Cr s 60 -2.413837 2 Cr s 76 0.620439 2 Cr pz 23 0.620439 1 Cr pz 97 -0.468876 2 Cr d 0 44 0.468874 1 Cr d 0 - Vector 35 Occ=0.000000D+00 E= 7.169779D-02 Symmetry=b1 - MO Center= 2.2D-13, -9.4D-16, -1.1D-07, r^2= 8.6D+00 + Vector 35 Occ=0.000000D+00 E= 7.169784D-02 Symmetry=b2 + MO Center= -1.0D-15, -4.9D-17, -1.1D-07, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -2.123697 1 Cr px 77 2.123696 2 Cr px - 45 0.484645 1 Cr d 1 98 0.484644 2 Cr d 1 + 25 -2.123697 1 Cr py 78 2.123697 2 Cr py + 43 -0.484645 1 Cr d -1 96 -0.484645 2 Cr d -1 + 86 -0.178818 2 Cr d -1 33 -0.178818 1 Cr d -1 + 81 -0.173596 2 Cr d -1 28 -0.173596 1 Cr d -1 + + Vector 36 Occ=0.000000D+00 E= 7.169784D-02 Symmetry=b1 + MO Center= 6.3D-16, -5.5D-16, -1.1D-07, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -2.123697 1 Cr px 77 2.123697 2 Cr px + 45 0.484645 1 Cr d 1 98 0.484645 2 Cr d 1 88 0.178818 2 Cr d 1 35 0.178818 1 Cr d 1 83 0.173596 2 Cr d 1 30 0.173596 1 Cr d 1 - Vector 36 Occ=0.000000D+00 E= 7.169779D-02 Symmetry=b2 - MO Center= 6.4D-16, -4.0D-13, -1.1D-07, r^2= 8.6D+00 + Vector 37 Occ=0.000000D+00 E= 8.082597D-02 Symmetry=a1 + MO Center= -8.6D-31, -9.3D-31, -5.3D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 2.123697 1 Cr py 78 -2.123696 2 Cr py - 43 0.484645 1 Cr d -1 96 0.484644 2 Cr d -1 - 86 0.178818 2 Cr d -1 33 0.178818 1 Cr d -1 - 81 0.173596 2 Cr d -1 28 0.173596 1 Cr d -1 + 60 2.187410 2 Cr s 7 2.187396 1 Cr s + 8 -1.466146 1 Cr s 61 -1.466097 2 Cr s + 26 -1.215322 1 Cr pz 79 1.215300 2 Cr pz + 44 -0.493221 1 Cr d 0 97 -0.493218 2 Cr d 0 + 6 -0.262745 1 Cr s 59 -0.262745 2 Cr s - Vector 37 Occ=0.000000D+00 E= 8.082594D-02 Symmetry=a1 - MO Center= -7.2D-30, 2.9D-30, -5.0D-06, r^2= 1.0D+01 + Vector 38 Occ=0.000000D+00 E= 1.665923D-01 Symmetry=a1 + MO Center= 1.1D-15, 1.4D-15, 1.3D-06, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -2.187410 2 Cr s 7 -2.187396 1 Cr s - 8 1.466145 1 Cr s 61 1.466098 2 Cr s - 26 1.215322 1 Cr pz 79 -1.215301 2 Cr pz - 44 0.493221 1 Cr d 0 97 0.493218 2 Cr d 0 - 6 0.262745 1 Cr s 59 0.262745 2 Cr s + 99 -0.574897 2 Cr d 2 46 -0.574896 1 Cr d 2 + 94 0.167585 2 Cr d 2 41 0.167584 1 Cr d 2 - Vector 38 Occ=0.000000D+00 E= 1.665922D-01 Symmetry=a1 - MO Center= -3.0D-16, 3.0D-15, 1.3D-06, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 0.574897 2 Cr d 2 46 0.574896 1 Cr d 2 - 94 -0.167584 2 Cr d 2 41 -0.167584 1 Cr d 2 - - Vector 39 Occ=0.000000D+00 E= 1.665922D-01 Symmetry=a2 - MO Center= 1.4D-15, 2.9D-15, 1.3D-06, r^2= 5.7D+00 + Vector 39 Occ=0.000000D+00 E= 1.665923D-01 Symmetry=a2 + MO Center= -1.2D-15, 2.1D-15, 1.3D-06, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 0.574897 2 Cr d -2 42 0.574896 1 Cr d -2 - 90 -0.167584 2 Cr d -2 37 -0.167584 1 Cr d -2 + 90 -0.167585 2 Cr d -2 37 -0.167584 1 Cr d -2 Vector 40 Occ=0.000000D+00 E= 2.176102D-01 Symmetry=b1 - MO Center= 9.3D-16, 2.9D-17, -5.8D-09, r^2= 7.2D+00 + MO Center= 9.1D-17, -2.7D-16, -5.7D-09, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 98 -0.791120 2 Cr d 1 45 0.791117 1 Cr d 1 - 24 0.295860 1 Cr px 77 0.295855 2 Cr px + 98 0.791120 2 Cr d 1 45 -0.791117 1 Cr d 1 + 24 -0.295860 1 Cr px 77 -0.295855 2 Cr px Vector 41 Occ=0.000000D+00 E= 2.176102D-01 Symmetry=b2 - MO Center= -3.3D-16, 4.6D-16, -5.8D-09, r^2= 7.2D+00 + MO Center= -2.8D-16, 1.8D-16, -5.7D-09, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 96 0.791120 2 Cr d -1 43 -0.791117 1 Cr d -1 25 0.295860 1 Cr py 78 0.295855 2 Cr py Vector 42 Occ=0.000000D+00 E= 2.290557D-01 Symmetry=a1 - MO Center= 1.2D-15, 1.8D-15, 3.5D-07, r^2= 7.6D+00 + MO Center= 2.7D-15, 1.6D-15, 3.6D-07, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.282460 1 Cr s 61 -1.282459 2 Cr s + 8 1.282460 1 Cr s 61 -1.282458 2 Cr s 97 0.906191 2 Cr d 0 44 -0.906189 1 Cr d 0 7 -0.859136 1 Cr s 60 0.859133 2 Cr s 26 0.556652 1 Cr pz 79 0.556648 2 Cr pz 76 -0.534489 2 Cr pz 23 -0.534489 1 Cr pz - Vector 43 Occ=0.000000D+00 E= 2.454030D-01 Symmetry=a1 - MO Center= 5.8D-16, 1.5D-15, -1.3D-06, r^2= 7.3D+00 + Vector 43 Occ=0.000000D+00 E= 2.454031D-01 Symmetry=a1 + MO Center= -3.0D-15, -1.1D-15, -1.3D-06, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 1.197803 1 Cr d 2 99 -1.197802 2 Cr d 2 Vector 44 Occ=0.000000D+00 E= 2.454031D-01 Symmetry=a2 - MO Center= 3.7D-15, 2.9D-15, -1.3D-06, r^2= 7.3D+00 + MO Center= 2.4D-15, 5.7D-15, -1.3D-06, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -1.197803 1 Cr d -2 95 1.197802 2 Cr d -2 + + Vector 45 Occ=0.000000D+00 E= 2.778755D-01 Symmetry=b2 + MO Center= -2.4D-15, -1.1D-15, 4.5D-06, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -3.971103 2 Cr py 25 3.971100 1 Cr py + 96 2.178632 2 Cr d -1 43 2.178631 1 Cr d -1 + 38 -0.163468 1 Cr d -1 91 -0.163467 2 Cr d -1 + + Vector 46 Occ=0.000000D+00 E= 2.778755D-01 Symmetry=b1 + MO Center= 8.9D-16, -5.6D-15, 4.5D-06, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 -3.971103 2 Cr px 24 3.971100 1 Cr px + 98 -2.178632 2 Cr d 1 45 -2.178631 1 Cr d 1 + 40 0.163468 1 Cr d 1 93 0.163467 2 Cr d 1 + + Vector 47 Occ=0.000000D+00 E= 2.995802D-01 Symmetry=b1 + MO Center= -9.7D-16, -1.6D-15, -4.7D-06, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 -1.043404 2 Cr px 21 -1.043404 1 Cr px + 24 0.562504 1 Cr px 77 0.562485 2 Cr px + 45 -0.406490 1 Cr d 1 98 0.406479 2 Cr d 1 + 18 0.315914 1 Cr px 71 0.315913 2 Cr px + + Vector 48 Occ=0.000000D+00 E= 2.995802D-01 Symmetry=b2 + MO Center= 1.6D-15, -1.4D-15, -4.7D-06, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 -1.043404 2 Cr py 22 -1.043404 1 Cr py + 25 0.562504 1 Cr py 78 0.562485 2 Cr py + 43 0.406490 1 Cr d -1 96 -0.406479 2 Cr d -1 + 19 0.315914 1 Cr py 72 0.315913 2 Cr py + + Vector 49 Occ=0.000000D+00 E= 3.031189D-01 Symmetry=a1 + MO Center= 1.3D-16, -2.1D-16, 1.0D-05, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 -3.427926 2 Cr pz 26 3.427850 1 Cr pz + 7 -2.867124 1 Cr s 60 -2.867026 2 Cr s + 97 2.136497 2 Cr d 0 44 2.136483 1 Cr d 0 + 61 1.414193 2 Cr s 8 1.414077 1 Cr s + 23 -0.700217 1 Cr pz 76 0.700203 2 Cr pz + + Vector 50 Occ=0.000000D+00 E= 3.169959D-01 Symmetry=a1 + MO Center= 1.8D-17, 2.0D-17, -1.1D-05, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 11.605338 1 Cr s 61 -11.605324 2 Cr s + 60 -10.266423 2 Cr s 7 10.266395 1 Cr s + 26 7.705670 1 Cr pz 79 7.705636 2 Cr pz + 44 1.600920 1 Cr d 0 97 -1.600898 2 Cr d 0 + 76 1.534964 2 Cr pz 23 1.534957 1 Cr pz + + Vector 51 Occ=0.000000D+00 E= 3.740624D-01 Symmetry=a1 + MO Center= -1.5D-16, -7.1D-17, -8.6D-07, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.709488 1 Cr s 60 1.709480 2 Cr s + 97 -1.396317 2 Cr d 0 44 -1.396316 1 Cr d 0 + 79 1.104298 2 Cr pz 26 -1.104293 1 Cr pz + 61 -0.993284 2 Cr s 8 -0.993276 1 Cr s + 76 0.760515 2 Cr pz 23 -0.760514 1 Cr pz + + Vector 52 Occ=0.000000D+00 E= 5.098404D-01 Symmetry=b1 + MO Center= -4.3D-16, -1.9D-16, -4.0D-07, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 -1.999982 2 Cr px 24 1.999981 1 Cr px + 45 -1.902364 1 Cr d 1 98 -1.902364 2 Cr d 1 + 21 1.789211 1 Cr px 74 -1.789211 2 Cr px + 18 -0.359381 1 Cr px 71 0.359381 2 Cr px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.687860D+00 Symmetry=b2 + MO Center= 1.2D-32, -3.2D-18, 1.6D-06, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 -0.551875 2 Cr py 19 -0.551874 1 Cr py + 66 0.253848 2 Cr py 13 0.253848 1 Cr py + 69 -0.227746 2 Cr py 16 -0.227746 1 Cr py + + Vector 15 Occ=1.000000D+00 E=-1.687860D+00 Symmetry=b1 + MO Center= -3.2D-18, 3.0D-33, 1.6D-06, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.551875 2 Cr px 18 0.551874 1 Cr px + 65 -0.253848 2 Cr px 12 -0.253848 1 Cr px + 68 0.227746 2 Cr px 15 0.227746 1 Cr px + + Vector 16 Occ=1.000000D+00 E=-1.656602D+00 Symmetry=b2 + MO Center= 4.8D-33, 2.9D-19, -1.6D-06, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.562492 1 Cr py 72 0.562491 2 Cr py + 13 0.258858 1 Cr py 66 -0.258858 2 Cr py + 16 -0.233600 1 Cr py 69 0.233600 2 Cr py + + Vector 17 Occ=1.000000D+00 E=-1.656602D+00 Symmetry=b1 + MO Center= 2.9D-19, 6.9D-34, -1.6D-06, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.562492 1 Cr px 71 0.562491 2 Cr px + 12 0.258858 1 Cr px 65 -0.258858 2 Cr px + 15 -0.233600 1 Cr px 68 0.233600 2 Cr px + + Vector 18 Occ=1.000000D+00 E=-1.599892D+00 Symmetry=a1 + MO Center= -3.1D-16, -2.0D-16, -4.4D-07, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.580681 1 Cr pz 73 0.580681 2 Cr pz + 14 -0.266136 1 Cr pz 67 -0.266136 2 Cr pz + 17 0.241938 1 Cr pz 70 0.241937 2 Cr pz + + Vector 19 Occ=1.000000D+00 E=-2.179975D-01 Symmetry=b1 + MO Center= 2.3D-16, -3.5D-32, 5.0D-07, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 -0.280215 2 Cr d 1 35 0.280215 1 Cr d 1 + 83 -0.269257 2 Cr d 1 30 0.269257 1 Cr d 1 + 93 -0.248544 2 Cr d 1 40 0.248544 1 Cr d 1 + + Vector 20 Occ=1.000000D+00 E=-2.179975D-01 Symmetry=b2 + MO Center= -3.2D-32, 2.3D-16, 5.0D-07, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 -0.280215 2 Cr d -1 33 0.280215 1 Cr d -1 + 81 -0.269257 2 Cr d -1 28 0.269257 1 Cr d -1 + 91 -0.248544 2 Cr d -1 38 0.248544 1 Cr d -1 + + Vector 21 Occ=1.000000D+00 E=-2.105100D-01 Symmetry=a1 + MO Center= -3.4D-16, -3.4D-16, 5.7D-07, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 -0.288665 2 Cr d 0 34 -0.288665 1 Cr d 0 + 82 -0.272232 2 Cr d 0 29 -0.272232 1 Cr d 0 + 92 -0.229117 2 Cr d 0 39 -0.229117 1 Cr d 0 + 7 0.154033 1 Cr s 60 0.154033 2 Cr s + + Vector 22 Occ=1.000000D+00 E=-1.583135D-01 Symmetry=a1 + MO Center= 1.8D-16, 1.8D-16, 3.4D-06, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.333701 2 Cr s 7 0.333699 1 Cr s + 61 0.280161 2 Cr s 8 0.280160 1 Cr s + 59 -0.261977 2 Cr s 6 -0.261977 1 Cr s + 58 -0.198300 2 Cr s 5 -0.198300 1 Cr s + + Vector 23 Occ=1.000000D+00 E=-1.493366D-01 Symmetry=a1 + MO Center= -4.5D-16, -1.0D-15, 1.2D-06, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 -0.276422 2 Cr d 2 36 -0.276421 1 Cr d 2 + 84 -0.271836 2 Cr d 2 31 -0.271835 1 Cr d 2 + 94 -0.257828 2 Cr d 2 41 -0.257828 1 Cr d 2 + + Vector 24 Occ=1.000000D+00 E=-1.493365D-01 Symmetry=a2 + MO Center= -1.9D-16, -3.8D-16, 1.2D-06, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.276422 2 Cr d -2 32 0.276421 1 Cr d -2 + 80 0.271836 2 Cr d -2 27 0.271835 1 Cr d -2 + 90 0.257828 2 Cr d -2 37 0.257828 1 Cr d -2 + + Vector 25 Occ=0.000000D+00 E=-8.395249D-02 Symmetry=a1 + MO Center= -1.5D-15, -1.1D-15, -1.2D-06, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.308008 1 Cr d 2 89 0.308008 2 Cr d 2 + 31 -0.303503 1 Cr d 2 84 0.303502 2 Cr d 2 + 41 -0.270525 1 Cr d 2 94 0.270525 2 Cr d 2 + 46 -0.163313 1 Cr d 2 99 0.163313 2 Cr d 2 + + Vector 26 Occ=0.000000D+00 E=-8.395240D-02 Symmetry=a2 + MO Center= -1.3D-15, 7.7D-17, -1.2D-06, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.308008 1 Cr d -2 85 -0.308007 2 Cr d -2 + 27 0.303503 1 Cr d -2 80 -0.303502 2 Cr d -2 + 37 0.270525 1 Cr d -2 90 -0.270525 2 Cr d -2 + 42 0.163313 1 Cr d -2 95 -0.163313 2 Cr d -2 + + Vector 27 Occ=0.000000D+00 E=-8.387573D-02 Symmetry=a1 + MO Center= 5.3D-16, 5.2D-16, -1.5D-06, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.316082 1 Cr s 61 1.316082 2 Cr s + 7 -0.591393 1 Cr s 60 0.591393 2 Cr s + 6 0.181541 1 Cr s 59 -0.181540 2 Cr s + + Vector 28 Occ=0.000000D+00 E=-4.908255D-02 Symmetry=b1 + MO Center= 2.1D-15, 4.0D-17, 1.6D-05, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 -0.274088 2 Cr px 24 0.274079 1 Cr px + 83 0.268301 2 Cr d 1 30 0.268300 1 Cr d 1 + 88 0.268239 2 Cr d 1 35 0.268238 1 Cr d 1 + 93 0.254045 2 Cr d 1 40 0.254044 1 Cr d 1 + 98 0.152528 2 Cr d 1 45 0.152527 1 Cr d 1 + + Vector 29 Occ=0.000000D+00 E=-4.908255D-02 Symmetry=b2 + MO Center= 1.1D-15, 2.1D-15, 1.6D-05, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.274088 2 Cr py 25 -0.274079 1 Cr py + 81 0.268301 2 Cr d -1 28 0.268300 1 Cr d -1 + 86 0.268239 2 Cr d -1 33 0.268238 1 Cr d -1 + 91 0.254045 2 Cr d -1 38 0.254044 1 Cr d -1 + 96 0.152528 2 Cr d -1 43 0.152527 1 Cr d -1 + + Vector 30 Occ=0.000000D+00 E=-4.471662D-02 Symmetry=b2 + MO Center= -1.3D-16, 3.5D-16, -1.6D-05, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.478062 1 Cr py 78 0.478057 2 Cr py + + Vector 31 Occ=0.000000D+00 E=-4.471662D-02 Symmetry=b1 + MO Center= 3.3D-17, 1.0D-16, -1.6D-05, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -0.478062 1 Cr px 77 -0.478057 2 Cr px + + Vector 32 Occ=0.000000D+00 E=-2.148187D-02 Symmetry=a1 + MO Center= -2.9D-16, -1.1D-16, -1.5D-07, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 -0.606581 2 Cr s 8 0.606581 1 Cr s + 29 0.284087 1 Cr d 0 82 -0.284087 2 Cr d 0 + 39 0.283210 1 Cr d 0 92 -0.283210 2 Cr d 0 + 34 0.282501 1 Cr d 0 87 -0.282501 2 Cr d 0 + 97 -0.279115 2 Cr d 0 44 0.279115 1 Cr d 0 + + Vector 33 Occ=0.000000D+00 E= 3.005257D-02 Symmetry=a1 + MO Center= -1.5D-15, -1.6D-15, -1.3D-06, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 -0.940889 2 Cr pz 26 0.940889 1 Cr pz + 8 -0.274477 1 Cr s 61 -0.274475 2 Cr s + 59 -0.152299 2 Cr s 6 -0.152299 1 Cr s + + Vector 34 Occ=0.000000D+00 E= 6.588249D-02 Symmetry=a1 + MO Center= 4.8D-15, 4.8D-15, 5.7D-06, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 9.327295 2 Cr s 8 -9.327288 1 Cr s + 79 -4.057483 2 Cr pz 26 -4.057477 1 Cr pz + 7 -2.413847 1 Cr s 60 2.413837 2 Cr s + 76 -0.620439 2 Cr pz 23 -0.620439 1 Cr pz + 97 0.468876 2 Cr d 0 44 -0.468874 1 Cr d 0 + + Vector 35 Occ=0.000000D+00 E= 7.169784D-02 Symmetry=b2 + MO Center= -6.8D-17, -9.2D-15, -1.1D-07, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.123697 1 Cr py 78 -2.123697 2 Cr py + 43 0.484645 1 Cr d -1 96 0.484645 2 Cr d -1 + 86 0.178818 2 Cr d -1 33 0.178818 1 Cr d -1 + 81 0.173596 2 Cr d -1 28 0.173596 1 Cr d -1 + + Vector 36 Occ=0.000000D+00 E= 7.169784D-02 Symmetry=b1 + MO Center= -8.6D-15, -2.5D-16, -1.1D-07, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.123697 1 Cr px 77 -2.123697 2 Cr px + 45 -0.484645 1 Cr d 1 98 -0.484645 2 Cr d 1 + 88 -0.178818 2 Cr d 1 35 -0.178818 1 Cr d 1 + 83 -0.173596 2 Cr d 1 30 -0.173596 1 Cr d 1 + + Vector 37 Occ=0.000000D+00 E= 8.082597D-02 Symmetry=a1 + MO Center= -6.1D-31, -7.6D-31, -5.3D-06, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 -2.187410 2 Cr s 7 -2.187396 1 Cr s + 8 1.466146 1 Cr s 61 1.466097 2 Cr s + 26 1.215322 1 Cr pz 79 -1.215300 2 Cr pz + 44 0.493221 1 Cr d 0 97 0.493218 2 Cr d 0 + 6 0.262745 1 Cr s 59 0.262745 2 Cr s + + Vector 38 Occ=0.000000D+00 E= 1.665923D-01 Symmetry=a1 + MO Center= 1.9D-16, 6.3D-16, 1.3D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.574897 2 Cr d 2 46 0.574896 1 Cr d 2 + 94 -0.167585 2 Cr d 2 41 -0.167584 1 Cr d 2 + + Vector 39 Occ=0.000000D+00 E= 1.665923D-01 Symmetry=a2 + MO Center= -5.6D-16, 1.2D-15, 1.3D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -0.574897 2 Cr d -2 42 -0.574896 1 Cr d -2 + 90 0.167585 2 Cr d -2 37 0.167584 1 Cr d -2 + + Vector 40 Occ=0.000000D+00 E= 2.176102D-01 Symmetry=b1 + MO Center= 1.5D-15, -2.2D-16, -5.7D-09, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 -0.791120 2 Cr d 1 45 0.791117 1 Cr d 1 + 24 0.295860 1 Cr px 77 0.295855 2 Cr px + + Vector 41 Occ=0.000000D+00 E= 2.176102D-01 Symmetry=b2 + MO Center= 6.2D-17, 1.7D-15, -5.7D-09, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.791120 2 Cr d -1 43 -0.791117 1 Cr d -1 + 25 0.295860 1 Cr py 78 0.295855 2 Cr py + + Vector 42 Occ=0.000000D+00 E= 2.290557D-01 Symmetry=a1 + MO Center= 2.3D-15, 2.4D-15, 3.6D-07, r^2= 7.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.282460 1 Cr s 61 1.282458 2 Cr s + 97 -0.906191 2 Cr d 0 44 0.906189 1 Cr d 0 + 7 0.859136 1 Cr s 60 -0.859133 2 Cr s + 26 -0.556652 1 Cr pz 79 -0.556648 2 Cr pz + 76 0.534489 2 Cr pz 23 0.534489 1 Cr pz + + Vector 43 Occ=0.000000D+00 E= 2.454031D-01 Symmetry=a1 + MO Center= 4.5D-16, 3.0D-16, -1.3D-06, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -1.197803 1 Cr d 2 99 1.197802 2 Cr d 2 + + Vector 44 Occ=0.000000D+00 E= 2.454031D-01 Symmetry=a2 + MO Center= 2.4D-15, 2.7D-15, -1.3D-06, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.197803 1 Cr d -2 95 -1.197802 2 Cr d -2 - Vector 45 Occ=0.000000D+00 E= 2.778755D-01 Symmetry=b1 - MO Center= 8.0D-16, -2.7D-15, 4.3D-06, r^2= 9.6D+00 + Vector 45 Occ=0.000000D+00 E= 2.778755D-01 Symmetry=b2 + MO Center= -2.4D-15, 2.6D-16, 4.5D-06, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 -3.971104 2 Cr px 24 3.971101 1 Cr px - 98 -2.178632 2 Cr d 1 45 -2.178631 1 Cr d 1 - 40 0.163468 1 Cr d 1 93 0.163467 2 Cr d 1 + 78 -3.971103 2 Cr py 25 3.971100 1 Cr py + 96 2.178632 2 Cr d -1 43 2.178631 1 Cr d -1 + 38 -0.163468 1 Cr d -1 91 -0.163467 2 Cr d -1 - Vector 46 Occ=0.000000D+00 E= 2.778755D-01 Symmetry=b2 - MO Center= -3.8D-15, -1.6D-15, 4.3D-06, r^2= 9.6D+00 + Vector 46 Occ=0.000000D+00 E= 2.778755D-01 Symmetry=b1 + MO Center= 2.1D-16, -2.4D-15, 4.5D-06, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 3.971104 2 Cr py 25 -3.971101 1 Cr py - 96 -2.178632 2 Cr d -1 43 -2.178631 1 Cr d -1 - 38 0.163468 1 Cr d -1 91 0.163467 2 Cr d -1 + 77 3.971103 2 Cr px 24 -3.971100 1 Cr px + 98 2.178632 2 Cr d 1 45 2.178631 1 Cr d 1 + 40 -0.163468 1 Cr d 1 93 -0.163467 2 Cr d 1 - Vector 47 Occ=0.000000D+00 E= 2.995802D-01 Symmetry=b2 - MO Center= -1.1D-15, -3.3D-15, -4.5D-06, r^2= 5.6D+00 + Vector 47 Occ=0.000000D+00 E= 2.995802D-01 Symmetry=b1 + MO Center= 6.2D-17, -9.2D-16, -4.7D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 1.043404 2 Cr py 22 1.043404 1 Cr py - 25 -0.562504 1 Cr py 78 -0.562485 2 Cr py - 43 -0.406490 1 Cr d -1 96 0.406479 2 Cr d -1 - 19 -0.315914 1 Cr py 72 -0.315913 2 Cr py + 74 -1.043404 2 Cr px 21 -1.043404 1 Cr px + 24 0.562504 1 Cr px 77 0.562485 2 Cr px + 45 -0.406490 1 Cr d 1 98 0.406479 2 Cr d 1 + 18 0.315914 1 Cr px 71 0.315913 2 Cr px - Vector 48 Occ=0.000000D+00 E= 2.995802D-01 Symmetry=b1 - MO Center= -2.4D-16, -2.8D-15, -4.5D-06, r^2= 5.6D+00 + Vector 48 Occ=0.000000D+00 E= 2.995802D-01 Symmetry=b2 + MO Center= 5.7D-16, -6.4D-16, -4.7D-06, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 1.043404 2 Cr px 21 1.043404 1 Cr px - 24 -0.562504 1 Cr px 77 -0.562485 2 Cr px - 45 0.406490 1 Cr d 1 98 -0.406479 2 Cr d 1 - 18 -0.315914 1 Cr px 71 -0.315913 2 Cr px + 75 -1.043404 2 Cr py 22 -1.043404 1 Cr py + 25 0.562504 1 Cr py 78 0.562485 2 Cr py + 43 0.406490 1 Cr d -1 96 -0.406479 2 Cr d -1 + 19 0.315914 1 Cr py 72 0.315913 2 Cr py - Vector 49 Occ=0.000000D+00 E= 3.031188D-01 Symmetry=a1 - MO Center= -2.1D-16, -2.1D-16, 9.7D-06, r^2= 9.5D+00 + Vector 49 Occ=0.000000D+00 E= 3.031189D-01 Symmetry=a1 + MO Center= -3.0D-16, -2.1D-16, 1.0D-05, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 -3.427925 2 Cr pz 26 3.427852 1 Cr pz - 7 -2.867122 1 Cr s 60 -2.867028 2 Cr s - 97 2.136497 2 Cr d 0 44 2.136483 1 Cr d 0 - 61 1.414191 2 Cr s 8 1.414080 1 Cr s - 23 -0.700217 1 Cr pz 76 0.700203 2 Cr pz + 79 3.427926 2 Cr pz 26 -3.427850 1 Cr pz + 7 2.867124 1 Cr s 60 2.867026 2 Cr s + 97 -2.136497 2 Cr d 0 44 -2.136483 1 Cr d 0 + 61 -1.414193 2 Cr s 8 -1.414077 1 Cr s + 23 0.700217 1 Cr pz 76 -0.700203 2 Cr pz - Vector 50 Occ=0.000000D+00 E= 3.169958D-01 Symmetry=a1 - MO Center= -7.1D-32, -1.8D-30, -1.0D-05, r^2= 1.3D+01 + Vector 50 Occ=0.000000D+00 E= 3.169959D-01 Symmetry=a1 + MO Center= -1.9D-29, -2.2D-29, -1.1D-05, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 11.605338 1 Cr s 61 -11.605325 2 Cr s - 60 -10.266425 2 Cr s 7 10.266398 1 Cr s - 26 7.705670 1 Cr pz 79 7.705637 2 Cr pz - 44 1.600920 1 Cr d 0 97 -1.600899 2 Cr d 0 - 76 1.534964 2 Cr pz 23 1.534958 1 Cr pz + 8 11.605338 1 Cr s 61 -11.605324 2 Cr s + 60 -10.266423 2 Cr s 7 10.266395 1 Cr s + 26 7.705670 1 Cr pz 79 7.705636 2 Cr pz + 44 1.600920 1 Cr d 0 97 -1.600898 2 Cr d 0 + 76 1.534964 2 Cr pz 23 1.534957 1 Cr pz Vector 51 Occ=0.000000D+00 E= 3.740624D-01 Symmetry=a1 - MO Center= -4.3D-16, -4.3D-16, -8.3D-07, r^2= 5.6D+00 + MO Center= -3.2D-16, -8.9D-16, -8.6D-07, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.709489 1 Cr s 60 -1.709481 2 Cr s - 97 1.396317 2 Cr d 0 44 1.396317 1 Cr d 0 - 79 -1.104299 2 Cr pz 26 1.104294 1 Cr pz - 61 0.993284 2 Cr s 8 0.993277 1 Cr s - 76 -0.760515 2 Cr pz 23 0.760514 1 Cr pz + 7 1.709488 1 Cr s 60 1.709480 2 Cr s + 97 -1.396317 2 Cr d 0 44 -1.396316 1 Cr d 0 + 79 1.104298 2 Cr pz 26 -1.104293 1 Cr pz + 61 -0.993284 2 Cr s 8 -0.993276 1 Cr s + 76 0.760515 2 Cr pz 23 -0.760514 1 Cr pz - Vector 52 Occ=0.000000D+00 E= 5.098403D-01 Symmetry=b2 - MO Center= -9.5D-17, 5.1D-17, -3.8D-07, r^2= 5.3D+00 + Vector 52 Occ=0.000000D+00 E= 5.098404D-01 Symmetry=b1 + MO Center= -2.8D-16, -2.2D-16, -4.0D-07, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 -1.999982 2 Cr py 25 1.999982 1 Cr py - 43 1.902364 1 Cr d -1 96 1.902364 2 Cr d -1 - 22 1.789211 1 Cr py 75 -1.789211 2 Cr py - 19 -0.359381 1 Cr py 72 0.359381 2 Cr py + 77 -1.999982 2 Cr px 24 1.999981 1 Cr px + 45 -1.902364 1 Cr d 1 98 -1.902364 2 Cr d 1 + 21 1.789211 1 Cr px 74 -1.789211 2 Cr px + 18 -0.359381 1 Cr px 71 0.359381 2 Cr px alpha - beta orbital overlaps @@ -8825,47 +8904,47 @@ File balance: exchanges= 1 moved= 1 time= 0.0 alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 7 9 10 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 15 14 16 17 18 20 19 + beta 11 12 13 14 15 16 17 18 20 19 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 29 28 31 + beta 21 22 23 24 25 26 27 29 28 30 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 37 38 39 40 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 44 46 45 48 47 49 50 + beta 41 42 43 44 45 46 47 48 49 50 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 52 53 54 55 56 58 57 59 60 + beta 51 52 53 54 55 56 57 58 59 60 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 63 62 64 65 66 67 69 68 71 + beta 61 62 63 64 65 66 67 69 68 71 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 - beta 70 73 72 74 75 76 77 78 79 80 + beta 70 72 73 74 75 76 77 78 79 80 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 81 82 83 84 85 86 87 88 89 90 - beta 82 81 83 84 85 86 87 88 89 90 + beta 81 82 83 84 85 86 87 88 89 90 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 @@ -8890,8 +8969,8 @@ File balance: exchanges= 1 moved= 1 time= 0.0 moments of inertia (a.u.) ------------------ - 264.959404129765 0.000000000000 0.000000000000 - 0.000000000000 264.959404129765 0.000000000000 + 264.959430613365 0.000000000000 0.000000000000 + 0.000000000000 264.959430613365 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Multipole analysis of the density @@ -8903,17 +8982,17 @@ File balance: exchanges= 1 moved= 1 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.000027 -0.000013 -0.000013 0.000000 + 1 0 0 1 -0.000028 -0.000014 -0.000014 0.000000 - 2 2 0 0 -25.452290 -12.726145 -12.726145 0.000000 + 2 2 0 0 -25.452295 -12.726148 -12.726148 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -25.452290 -12.726145 -12.726145 0.000000 + 2 0 2 0 -25.452295 -12.726148 -12.726148 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -21.642325 -72.035684 -72.035684 122.429043 + 2 0 0 2 -21.642329 -72.035692 -72.035692 122.429055 - Parallel integral file used 70 records with 0 large values + Parallel integral file used 72 records with 0 large values @@ -8941,14 +9020,14 @@ File balance: exchanges= 1 moved= 1 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.03 | 19.90 | + | CPU | 0.03 | 7.21 | ---------------------------------------- - | WALL | 0.03 | 19.94 | + | WALL | 0.04 | 7.21 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -2088.37687427 0.0D+00 0.07062 0.07062 0.00000 0.00000 231.5 +@ 0 -2088.37687426 0.0D+00 0.07062 0.07062 0.00000 0.00000 97.4 ok ok @@ -8963,6 +9042,7 @@ File balance: exchanges= 1 moved= 1 time= 0.0 1 Stretch 1 2 1.69026 0.07062 Restricting large step in mode 1 eval= 1.7D-01 step=-4.1D-01 new=-3.0D-01 + NWChem DFT Module ----------------- @@ -9033,7 +9113,6 @@ File balance: exchanges= 1 moved= 1 time= 0.0 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-10 - Spatial weight screening/radius(au): 2.25D+01 Loading old vectors from job with title : @@ -9052,8 +9131,8 @@ Cr2 dimer - Closed Shell solution 1 a1 2 a1 3 a1 4 a1 5 a1 6 a1 7 b2 8 b1 9 b1 10 b2 - 11 a1 12 a1 13 a1 14 b1 15 b2 - 16 b2 17 b1 18 a1 19 b1 20 b2 + 11 a1 12 a1 13 a1 14 b2 15 b1 + 16 b2 17 b1 18 a1 19 b2 20 b1 21 a1 22 a1 23 a1 24 a2 25 a1 26 a2 27 a1 28 b2 29 b1 30 b2 31 b1 32 a1 33 a1 34 a1 @@ -9069,77 +9148,66 @@ Cr2 dimer - Closed Shell solution Orbital symmetries: 1 a1 2 a1 3 a1 4 a1 5 a1 - 6 a1 7 b2 8 b1 9 b1 10 b2 + 6 a1 7 b1 8 b2 9 b1 10 b2 11 a1 12 a1 13 a1 14 b2 15 b1 - 16 b2 17 b1 18 a1 19 b2 20 b1 + 16 b2 17 b1 18 a1 19 b1 20 b2 21 a1 22 a1 23 a1 24 a2 25 a1 - 26 a2 27 a1 28 b1 29 b2 30 b1 - 31 b2 32 a1 33 a1 34 a1 + 26 a2 27 a1 28 b1 29 b2 30 b2 + 31 b1 32 a1 33 a1 34 a1 - Time after variat. SCF: 227.5 - sigma= .10D-02 eFermi= 0.00000 T*S= -2.16-204 nel(1)= 24.00 nel(2)= 24.00 + Time after variat. SCF: 92.5 + sigma= .10D-02 eFermi= 0.00000 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - Time prior to 1st pass: 227.5 + Time prior to 1st pass: 92.5 - Integral file = ./dft_cr2.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 83 Max. records in file = 24024 + Max. records in memory = 42 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 2.456D+05 #integrals = 3.098D+06 #direct = 0.0% #cached =100.0% + #quartets = 2.456D+05 #integrals = 3.099D+06 #direct = 0.0% #cached =100.0% File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./dft_cr2.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = 128126 + Max. records in memory = 13 Max. recs in file = 111204 - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.12480 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.47 13467009 + Stack Space remaining (MW): 16.38 16382801 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2088.3600226262 -2.29D+03 1.37D-03 3.33D-02 95.4 + 1.37D-03 3.33D-02 + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.12480 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 7.36 7355765 - Stack Space remaining (MW): 13.11 13106001 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2088.3600226301 -2.29D+03 1.37D-03 3.33D-02 234.9 - 1.37D-03 3.33D-02 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.11242 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 2 -2088.3688285009 -8.81D-03 1.00D-03 2.38D-02 236.0 - 1.00D-03 2.38D-02 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -9147,6 +9215,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated + sigma= .10D-02 eFermi= -0.11242 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 2 -2088.3688283924 -8.81D-03 1.00D-03 2.38D-02 95.9 + 1.00D-03 2.38D-02 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -9154,9 +9226,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.08832 T*S= -4.28E-30 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 3 -2088.3709901535 -2.16D-03 4.95D-04 1.70D-02 237.1 + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.08832 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 3 -2088.3709901022 -2.16D-03 4.95D-04 1.70D-02 96.5 4.95D-04 1.70D-02 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -9170,12 +9249,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry fudging - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.08817 T*S= -1.54E-30 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.08818 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 4 -2088.3752448848 -4.25D-03 3.81D-04 9.36D-04 97.0 + 3.81D-04 9.36D-04 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.08804 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 5 -2088.3636202443 1.16D-02 3.43D-04 6.12D-02 97.6 + 3.43D-04 6.12D-02 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - d= 0,ls=0.0,diis 4 -2088.3752579019 -4.27D-03 3.77D-04 8.68D-04 238.2 - 3.77D-04 8.68D-04 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -9183,6 +9287,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + sigma= .10D-02 eFermi= -0.08801 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 6 -2088.3754237873 -1.18D-02 1.03D-05 8.58D-06 98.1 + 1.03D-05 8.58D-06 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.08806 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 7 -2088.3754259142 -2.13D-06 3.35D-06 2.18D-07 98.6 + 3.35D-06 2.18D-07 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -9190,71 +9323,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.08804 T*S= -1.40E-30 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 5 -2088.3637577393 1.15D-02 3.41D-04 6.05D-02 239.3 - 3.41D-04 6.05D-02 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.08801 T*S= -3.73E-30 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 6 -2088.3754237458 -1.17D-02 1.03D-05 8.69D-06 240.4 - 1.03D-05 8.69D-06 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.08806 T*S= -2.41E-30 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 7 -2088.3754258963 -2.15D-06 3.35D-06 2.19D-07 241.5 - 3.35D-06 2.19D-07 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.08805 T*S= -2.52E-30 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 8 -2088.3754259828 -8.65D-08 6.97D-07 3.44D-09 242.6 - 6.97D-07 3.44D-09 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + sigma= .10D-02 eFermi= -0.08805 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + d= 0,ls=0.0,diis 8 -2088.3754260003 -8.61D-08 7.28D-07 3.72D-09 99.2 + 7.28D-07 3.72D-09 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -9262,397 +9334,84 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.08805 T*S= -2.51E-30 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 9 -2088.3754259821 7.19D-10 3.95D-07 8.18D-09 243.7 - 3.95D-07 8.18D-09 + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.08805 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 9 -2088.3754259994 8.49D-10 4.15D-07 9.06D-09 99.7 + 4.15D-07 9.06D-09 - Total DFT energy = -2088.375425982056 - One electron energy = -3270.917917860641 - Coulomb energy = 1080.402252629188 - Exchange-Corr. energy = -96.883799063634 - Nuclear repulsion energy = 199.024038313031 + Total DFT energy = -2088.375425999436 + One electron energy = -3270.917901659090 + Coulomb energy = 1080.402247560088 + Exchange-Corr. energy = -96.883799235854 + Nuclear repulsion energy = 199.024027335421 - Numeric. integr. density = 48.000000787077 + Numeric. integr. density = 48.000000787058 - Total iterative time = 16.3s + Total iterative time = 7.2s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ + Vector 14 Occ=1.000000D+00 E=-1.711966D+00 Symmetry=b1 + MO Center= -9.3D-18, -4.6D-33, 2.1D-07, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 -0.547521 2 Cr px 18 -0.547521 1 Cr px + 65 0.251487 2 Cr px 12 0.251487 1 Cr px + 68 -0.224491 2 Cr px 15 -0.224491 1 Cr px + Vector 15 Occ=1.000000D+00 E=-1.711966D+00 Symmetry=b2 - MO Center= -9.2D-32, -1.0D-16, 2.4D-07, r^2= 8.6D-01 + MO Center= 1.2D-33, -9.2D-18, 2.1D-07, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -0.547521 2 Cr py 19 -0.547521 1 Cr py 66 0.251487 2 Cr py 13 0.251487 1 Cr py 69 -0.224491 2 Cr py 16 -0.224491 1 Cr py - Vector 16 Occ=1.000000D+00 E=-1.650743D+00 Symmetry=b1 - MO Center= -1.0D-17, 2.8D-33, -2.2D-07, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.566092 1 Cr px 71 -0.566091 2 Cr px - 12 -0.259922 1 Cr px 65 0.259922 2 Cr px - 15 0.234480 1 Cr px 68 -0.234480 2 Cr px - - Vector 17 Occ=1.000000D+00 E=-1.650743D+00 Symmetry=b2 - MO Center= 1.5D-33, 7.0D-18, -2.2D-07, r^2= 9.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.566092 1 Cr py 72 0.566091 2 Cr py - 13 0.259922 1 Cr py 66 -0.259922 2 Cr py - 16 -0.234480 1 Cr py 69 0.234480 2 Cr py - - Vector 18 Occ=1.000000D+00 E=-1.549831D+00 Symmetry=a1 - MO Center= -2.4D-16, -2.4D-16, -1.2D-07, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -0.592067 1 Cr pz 73 -0.592067 2 Cr pz - 14 0.269938 1 Cr pz 67 0.269938 2 Cr pz - 17 -0.246823 1 Cr pz 70 -0.246823 2 Cr pz - - Vector 19 Occ=1.000000D+00 E=-2.561318D-01 Symmetry=b1 - MO Center= 2.2D-16, -5.2D-32, 1.8D-07, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 88 -0.288851 2 Cr d 1 35 0.288851 1 Cr d 1 - 83 -0.272437 2 Cr d 1 30 0.272437 1 Cr d 1 - 93 -0.239181 2 Cr d 1 40 0.239181 1 Cr d 1 - - Vector 20 Occ=1.000000D+00 E=-2.561318D-01 Symmetry=b2 - MO Center= -1.4D-32, 2.4D-16, 1.8D-07, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 86 -0.288851 2 Cr d -1 33 0.288851 1 Cr d -1 - 81 -0.272437 2 Cr d -1 28 0.272437 1 Cr d -1 - 91 -0.239181 2 Cr d -1 38 0.239181 1 Cr d -1 - - Vector 21 Occ=1.000000D+00 E=-2.471467D-01 Symmetry=a1 - MO Center= -2.0D-15, -1.7D-15, 1.8D-07, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 87 0.282620 2 Cr d 0 34 0.282620 1 Cr d 0 - 82 0.262804 2 Cr d 0 29 0.262804 1 Cr d 0 - 92 0.203149 2 Cr d 0 39 0.203149 1 Cr d 0 - 7 -0.200603 1 Cr s 60 -0.200603 2 Cr s - - Vector 22 Occ=1.000000D+00 E=-1.716463D-01 Symmetry=a1 - MO Center= -2.4D-16, 1.1D-16, 3.2D-07, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.275166 2 Cr d 2 36 0.275166 1 Cr d 2 - 84 0.269063 2 Cr d 2 31 0.269063 1 Cr d 2 - 94 0.257439 2 Cr d 2 41 0.257439 1 Cr d 2 - - Vector 23 Occ=1.000000D+00 E=-1.716462D-01 Symmetry=a2 - MO Center= 1.6D-17, 4.4D-17, 3.2D-07, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 85 -0.275166 2 Cr d -2 32 -0.275166 1 Cr d -2 - 80 -0.269063 2 Cr d -2 27 -0.269063 1 Cr d -2 - 90 -0.257439 2 Cr d -2 37 -0.257439 1 Cr d -2 - - Vector 24 Occ=1.000000D+00 E=-1.505514D-01 Symmetry=a1 - MO Center= 1.1D-14, 4.0D-15, 2.2D-06, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 -0.299937 2 Cr s 8 -0.299935 1 Cr s - 60 -0.294526 2 Cr s 7 -0.294526 1 Cr s - 59 0.262409 2 Cr s 6 0.262408 1 Cr s - 58 0.185826 2 Cr s 5 0.185826 1 Cr s - - Vector 25 Occ=0.000000D+00 E=-8.026192D-02 Symmetry=a1 - MO Center= -6.4D-16, 3.3D-17, -1.3D-06, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.566892 1 Cr s 61 1.566892 2 Cr s - 7 -0.737081 1 Cr s 60 0.737081 2 Cr s - 26 -0.177690 1 Cr pz 79 -0.177689 2 Cr pz - 6 0.172933 1 Cr s 59 -0.172932 2 Cr s - - Vector 26 Occ=0.000000D+00 E=-7.610956D-02 Symmetry=a2 - MO Center= 2.0D-17, 2.2D-18, -3.0D-07, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.311160 1 Cr d -2 85 -0.311159 2 Cr d -2 - 27 0.306757 1 Cr d -2 80 -0.306757 2 Cr d -2 - 37 0.276222 1 Cr d -2 90 -0.276222 2 Cr d -2 - 42 0.174464 1 Cr d -2 95 -0.174464 2 Cr d -2 - - Vector 27 Occ=0.000000D+00 E=-7.610956D-02 Symmetry=a1 - MO Center= -1.4D-17, -1.2D-17, -3.0D-07, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -0.311160 1 Cr d 2 89 0.311159 2 Cr d 2 - 31 -0.306757 1 Cr d 2 84 0.306757 2 Cr d 2 - 41 -0.276222 1 Cr d 2 94 0.276222 2 Cr d 2 - 46 -0.174464 1 Cr d 2 99 0.174464 2 Cr d 2 - - Vector 28 Occ=0.000000D+00 E=-4.950005D-02 Symmetry=b1 - MO Center= -8.7D-15, -4.5D-17, 2.7D-06, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 77 -0.466729 2 Cr px 24 -0.466727 1 Cr px - - Vector 29 Occ=0.000000D+00 E=-4.950005D-02 Symmetry=b2 - MO Center= -1.8D-17, -2.8D-15, 2.7D-06, r^2= 5.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 78 0.466729 2 Cr py 25 0.466727 1 Cr py - - Vector 30 Occ=0.000000D+00 E=-3.030620D-02 Symmetry=b2 - MO Center= -1.7D-17, 1.5D-16, -2.5D-06, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 -0.504971 1 Cr py 78 0.504970 2 Cr py - 38 0.246295 1 Cr d -1 91 0.246295 2 Cr d -1 - 28 0.245747 1 Cr d -1 81 0.245747 2 Cr d -1 - 33 0.244763 1 Cr d -1 86 0.244763 2 Cr d -1 - - Vector 31 Occ=0.000000D+00 E=-3.030620D-02 Symmetry=b1 - MO Center= 2.7D-16, 2.3D-17, -2.5D-06, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.504971 1 Cr px 77 -0.504970 2 Cr px - 40 0.246295 1 Cr d 1 93 0.246295 2 Cr d 1 - 30 0.245747 1 Cr d 1 83 0.245747 2 Cr d 1 - 35 0.244763 1 Cr d 1 88 0.244763 2 Cr d 1 - - Vector 32 Occ=0.000000D+00 E= 1.806802D-02 Symmetry=a1 - MO Center= -5.2D-16, -5.3D-16, 4.5D-07, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 -1.539447 2 Cr s 8 1.539447 1 Cr s - 60 -0.642814 2 Cr s 7 0.642814 1 Cr s - 26 0.571390 1 Cr pz 79 0.571389 2 Cr pz - 97 -0.385656 2 Cr d 0 44 0.385656 1 Cr d 0 - 39 0.282962 1 Cr d 0 92 -0.282962 2 Cr d 0 - - Vector 33 Occ=0.000000D+00 E= 4.487445D-02 Symmetry=a1 - MO Center= -1.6D-30, -6.4D-31, -9.6D-07, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 79 -1.347655 2 Cr pz 26 1.347654 1 Cr pz - 7 -0.313716 1 Cr s 60 -0.313715 2 Cr s - 59 -0.156448 2 Cr s 6 -0.156448 1 Cr s - 97 0.154513 2 Cr d 0 44 0.154513 1 Cr d 0 - - Vector 34 Occ=0.000000D+00 E= 6.398697D-02 Symmetry=a1 - MO Center= -5.7D-14, 2.5D-16, 4.0D-06, r^2= 1.8D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 -10.404726 2 Cr s 8 10.404721 1 Cr s - 79 4.285408 2 Cr pz 26 4.285404 1 Cr pz - 7 3.679599 1 Cr s 60 -3.679591 2 Cr s - 76 0.883443 2 Cr pz 23 0.883443 1 Cr pz - 97 -0.446701 2 Cr d 0 44 0.446700 1 Cr d 0 - - Vector 35 Occ=0.000000D+00 E= 7.545679D-02 Symmetry=a1 - MO Center= 3.2D-31, 1.8D-31, -3.7D-06, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 -2.331611 2 Cr s 7 -2.331595 1 Cr s - 8 1.552699 1 Cr s 61 1.552659 2 Cr s - 26 1.434065 1 Cr pz 79 -1.434049 2 Cr pz - 44 0.592371 1 Cr d 0 97 0.592369 2 Cr d 0 - 6 0.280098 1 Cr s 59 0.280098 2 Cr s - - Vector 36 Occ=0.000000D+00 E= 8.189596D-02 Symmetry=b1 - MO Center= 5.0D-14, -2.6D-17, 1.1D-07, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -2.648646 1 Cr px 77 2.648646 2 Cr px - 45 0.674597 1 Cr d 1 98 0.674597 2 Cr d 1 - 88 0.202259 2 Cr d 1 35 0.202259 1 Cr d 1 - 83 0.197260 2 Cr d 1 30 0.197260 1 Cr d 1 - - Vector 37 Occ=0.000000D+00 E= 8.189596D-02 Symmetry=b2 - MO Center= -4.8D-18, -1.1D-15, 1.1D-07, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 -2.648646 1 Cr py 78 2.648646 2 Cr py - 43 -0.674597 1 Cr d -1 96 -0.674597 2 Cr d -1 - 86 -0.202259 2 Cr d -1 33 -0.202259 1 Cr d -1 - 81 -0.197260 2 Cr d -1 28 -0.197260 1 Cr d -1 - - Vector 38 Occ=0.000000D+00 E= 1.625539D-01 Symmetry=a1 - MO Center= -1.3D-17, 1.6D-17, 6.7D-07, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 -0.568366 2 Cr d 2 46 -0.568365 1 Cr d 2 - 94 0.163278 2 Cr d 2 41 0.163278 1 Cr d 2 - - Vector 39 Occ=0.000000D+00 E= 1.625539D-01 Symmetry=a2 - MO Center= -2.0D-17, 5.4D-17, 6.7D-07, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 0.568366 2 Cr d -2 42 0.568365 1 Cr d -2 - 90 -0.163278 2 Cr d -2 37 -0.163278 1 Cr d -2 - - Vector 40 Occ=0.000000D+00 E= 2.131573D-01 Symmetry=b2 - MO Center= 1.2D-17, 1.4D-16, -1.4D-07, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 -0.832407 2 Cr d -1 43 0.832405 1 Cr d -1 - 25 -0.312427 1 Cr py 78 -0.312423 2 Cr py - 75 0.152477 2 Cr py 22 0.152477 1 Cr py - - Vector 41 Occ=0.000000D+00 E= 2.131573D-01 Symmetry=b1 - MO Center= 1.1D-16, -9.8D-18, -1.4D-07, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -0.832407 2 Cr d 1 45 0.832405 1 Cr d 1 - 24 0.312427 1 Cr px 77 0.312423 2 Cr px - 74 -0.152477 2 Cr px 21 -0.152477 1 Cr px - - Vector 42 Occ=0.000000D+00 E= 2.463204D-01 Symmetry=a1 - MO Center= 1.8D-15, 1.2D-15, -6.8D-07, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 1.292574 1 Cr d 2 99 -1.292574 2 Cr d 2 - - Vector 43 Occ=0.000000D+00 E= 2.463204D-01 Symmetry=a2 - MO Center= 1.5D-15, 4.3D-15, -6.8D-07, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.292574 1 Cr d -2 95 -1.292574 2 Cr d -2 - - Vector 44 Occ=0.000000D+00 E= 2.487327D-01 Symmetry=a1 - MO Center= 4.1D-16, 4.9D-15, 2.9D-07, r^2= 6.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.994831 1 Cr s 60 -1.994828 2 Cr s - 97 -1.077986 2 Cr d 0 44 1.077983 1 Cr d 0 - 23 0.590255 1 Cr pz 76 0.590255 2 Cr pz - 8 -0.252670 1 Cr s 61 0.252668 2 Cr s - 79 0.191427 2 Cr pz 26 0.191423 1 Cr pz - - Vector 45 Occ=0.000000D+00 E= 2.778724D-01 Symmetry=b1 - MO Center= 5.3D-15, -4.4D-15, 2.2D-06, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 77 -4.297416 2 Cr px 24 4.297414 1 Cr px - 98 -2.153601 2 Cr d 1 45 -2.153600 1 Cr d 1 - 40 0.186293 1 Cr d 1 93 0.186293 2 Cr d 1 - 30 0.161054 1 Cr d 1 83 0.161054 2 Cr d 1 - - Vector 46 Occ=0.000000D+00 E= 2.778724D-01 Symmetry=b2 - MO Center= -1.7D-15, -5.1D-15, 2.2D-06, r^2= 9.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 78 4.297416 2 Cr py 25 -4.297414 1 Cr py - 96 -2.153601 2 Cr d -1 43 -2.153600 1 Cr d -1 - 38 0.186293 1 Cr d -1 91 0.186293 2 Cr d -1 - 28 0.161054 1 Cr d -1 81 0.161054 2 Cr d -1 - - Vector 47 Occ=0.000000D+00 E= 2.879265D-01 Symmetry=a1 - MO Center= 9.0D-15, 9.1D-15, 4.1D-06, r^2= 9.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 79 -3.948450 2 Cr pz 26 3.948409 1 Cr pz - 7 -3.064566 1 Cr s 60 -3.064501 2 Cr s - 97 2.272368 2 Cr d 0 44 2.272361 1 Cr d 0 - 61 1.511434 2 Cr s 8 1.511366 1 Cr s - 23 -0.477738 1 Cr pz 76 0.477728 2 Cr pz - - Vector 48 Occ=0.000000D+00 E= 2.992546D-01 Symmetry=b2 - MO Center= 8.0D-18, -9.3D-15, -2.4D-06, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 75 -1.035653 2 Cr py 22 -1.035652 1 Cr py - 25 0.548347 1 Cr py 78 0.548335 2 Cr py - 43 0.476184 1 Cr d -1 96 -0.476178 2 Cr d -1 - 19 0.319534 1 Cr py 72 0.319533 2 Cr py - - Vector 49 Occ=0.000000D+00 E= 2.992546D-01 Symmetry=b1 - MO Center= -9.2D-15, -4.5D-17, -2.4D-06, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 74 -1.035653 2 Cr px 21 -1.035652 1 Cr px - 24 0.548347 1 Cr px 77 0.548335 2 Cr px - 45 -0.476184 1 Cr d 1 98 0.476178 2 Cr d 1 - 18 0.319534 1 Cr px 71 0.319533 2 Cr px - - Vector 50 Occ=0.000000D+00 E= 3.019699D-01 Symmetry=a1 - MO Center= -2.7D-30, -5.8D-30, -4.8D-06, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 -13.606703 2 Cr s 7 13.606687 1 Cr s - 8 13.231079 1 Cr s 61 -13.231071 2 Cr s - 26 8.231444 1 Cr pz 79 8.231424 2 Cr pz - 76 2.313426 2 Cr pz 23 2.313424 1 Cr pz - 44 1.583491 1 Cr d 0 97 -1.583479 2 Cr d 0 - - Vector 51 Occ=0.000000D+00 E= 4.229797D-01 Symmetry=a1 - MO Center= -4.0D-16, -4.0D-16, -3.2D-07, r^2= 4.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -1.794555 1 Cr s 60 -1.794551 2 Cr s - 97 1.452005 2 Cr d 0 44 1.452005 1 Cr d 0 - 79 -1.415029 2 Cr pz 26 1.415027 1 Cr pz - 61 1.044317 2 Cr s 8 1.044314 1 Cr s - 76 -0.950851 2 Cr pz 23 0.950850 1 Cr pz - - Vector 52 Occ=0.000000D+00 E= 5.537034D-01 Symmetry=b1 - MO Center= 1.1D-16, 7.7D-17, -1.7D-07, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 77 2.599334 2 Cr px 24 -2.599334 1 Cr px - 21 -2.169896 1 Cr px 74 2.169896 2 Cr px - 45 2.077189 1 Cr d 1 98 2.077189 2 Cr d 1 - 18 0.366975 1 Cr px 71 -0.366975 2 Cr px - 40 0.180400 1 Cr d 1 93 0.180400 2 Cr d 1 - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 15 Occ=1.000000D+00 E=-1.711966D+00 Symmetry=b1 - MO Center= 2.5D-16, -2.6D-32, 2.4D-07, r^2= 8.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.547521 2 Cr px 18 0.547521 1 Cr px - 65 -0.251487 2 Cr px 12 -0.251487 1 Cr px - 68 0.224491 2 Cr px 15 0.224491 1 Cr px - Vector 16 Occ=1.000000D+00 E=-1.650743D+00 Symmetry=b2 - MO Center= -2.3D-32, 4.4D-16, -2.2D-07, r^2= 9.0D-01 + MO Center= -1.3D-33, 1.3D-18, -1.9D-07, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.566092 1 Cr py 72 0.566091 2 Cr py + 19 -0.566091 1 Cr py 72 0.566091 2 Cr py 13 0.259922 1 Cr py 66 -0.259922 2 Cr py 16 -0.234480 1 Cr py 69 0.234480 2 Cr py Vector 17 Occ=1.000000D+00 E=-1.650743D+00 Symmetry=b1 - MO Center= -1.4D-17, -3.7D-33, -2.2D-07, r^2= 9.0D-01 + MO Center= 1.3D-18, 4.9D-33, -1.9D-07, r^2= 9.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.566092 1 Cr px 71 -0.566091 2 Cr px + 18 0.566091 1 Cr px 71 -0.566091 2 Cr px 12 -0.259922 1 Cr px 65 0.259922 2 Cr px 15 0.234480 1 Cr px 68 -0.234480 2 Cr px Vector 18 Occ=1.000000D+00 E=-1.549831D+00 Symmetry=a1 - MO Center= -2.4D-16, -2.4D-16, -1.2D-07, r^2= 9.3D-01 + MO Center= -2.3D-16, -2.2D-16, -1.2D-07, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.592067 1 Cr pz 73 -0.592067 2 Cr pz 14 0.269938 1 Cr pz 67 0.269938 2 Cr pz 17 -0.246823 1 Cr pz 70 -0.246823 2 Cr pz - Vector 19 Occ=1.000000D+00 E=-2.561318D-01 Symmetry=b2 - MO Center= -2.2D-32, 2.2D-16, 1.8D-07, r^2= 1.1D+00 + Vector 19 Occ=1.000000D+00 E=-2.561317D-01 Symmetry=b2 + MO Center= -2.6D-32, 2.3D-16, 1.6D-07, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 0.288851 2 Cr d -1 33 -0.288851 1 Cr d -1 81 0.272437 2 Cr d -1 28 -0.272437 1 Cr d -1 91 0.239181 2 Cr d -1 38 -0.239181 1 Cr d -1 - Vector 20 Occ=1.000000D+00 E=-2.561318D-01 Symmetry=b1 - MO Center= 2.1D-16, -3.1D-32, 1.8D-07, r^2= 1.1D+00 + Vector 20 Occ=1.000000D+00 E=-2.561317D-01 Symmetry=b1 + MO Center= 2.3D-16, -2.1D-32, 1.6D-07, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 88 -0.288851 2 Cr d 1 35 0.288851 1 Cr d 1 @@ -9660,24 +9419,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 93 -0.239181 2 Cr d 1 40 0.239181 1 Cr d 1 Vector 21 Occ=1.000000D+00 E=-2.471467D-01 Symmetry=a1 - MO Center= 1.3D-15, 3.7D-16, 1.8D-07, r^2= 1.5D+00 + MO Center= -3.6D-16, -3.5D-16, 1.7D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.282620 2 Cr d 0 34 0.282620 1 Cr d 0 - 82 0.262804 2 Cr d 0 29 0.262804 1 Cr d 0 - 92 0.203149 2 Cr d 0 39 0.203149 1 Cr d 0 - 7 -0.200603 1 Cr s 60 -0.200603 2 Cr s + 87 -0.282620 2 Cr d 0 34 -0.282620 1 Cr d 0 + 82 -0.262804 2 Cr d 0 29 -0.262804 1 Cr d 0 + 92 -0.203149 2 Cr d 0 39 -0.203149 1 Cr d 0 + 7 0.200603 1 Cr s 60 0.200603 2 Cr s Vector 22 Occ=1.000000D+00 E=-1.716463D-01 Symmetry=a1 - MO Center= -7.7D-18, 3.3D-17, 3.2D-07, r^2= 1.4D+00 + MO Center= 6.1D-16, -3.9D-16, 2.9D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.275166 2 Cr d 2 36 0.275166 1 Cr d 2 - 84 0.269063 2 Cr d 2 31 0.269063 1 Cr d 2 - 94 0.257439 2 Cr d 2 41 0.257439 1 Cr d 2 + 89 -0.275166 2 Cr d 2 36 -0.275166 1 Cr d 2 + 84 -0.269063 2 Cr d 2 31 -0.269063 1 Cr d 2 + 94 -0.257439 2 Cr d 2 41 -0.257439 1 Cr d 2 Vector 23 Occ=1.000000D+00 E=-1.716462D-01 Symmetry=a2 - MO Center= 7.2D-19, -4.2D-19, 3.2D-07, r^2= 1.4D+00 + MO Center= -3.4D-16, -1.5D-15, 2.9D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.275166 2 Cr d -2 32 0.275166 1 Cr d -2 @@ -9685,7 +9444,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 90 0.257439 2 Cr d -2 37 0.257439 1 Cr d -2 Vector 24 Occ=1.000000D+00 E=-1.505514D-01 Symmetry=a1 - MO Center= -4.5D-15, -6.9D-15, 2.2D-06, r^2= 4.6D+00 + MO Center= 1.9D-16, 2.1D-16, 2.1D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 0.299937 2 Cr s 8 0.299935 1 Cr s @@ -9694,25 +9453,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 58 -0.185826 2 Cr s 5 -0.185826 1 Cr s Vector 25 Occ=0.000000D+00 E=-8.026192D-02 Symmetry=a1 - MO Center= -1.2D-28, 1.8D-29, -1.3D-06, r^2= 7.5D+00 + MO Center= 1.2D-17, 1.2D-17, -1.2D-06, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.566892 1 Cr s 61 1.566892 2 Cr s - 7 -0.737081 1 Cr s 60 0.737081 2 Cr s - 26 -0.177690 1 Cr pz 79 -0.177689 2 Cr pz - 6 0.172933 1 Cr s 59 -0.172932 2 Cr s + 8 1.566892 1 Cr s 61 -1.566892 2 Cr s + 7 0.737081 1 Cr s 60 -0.737081 2 Cr s + 26 0.177690 1 Cr pz 79 0.177689 2 Cr pz + 6 -0.172933 1 Cr s 59 0.172932 2 Cr s Vector 26 Occ=0.000000D+00 E=-7.610956D-02 Symmetry=a2 - MO Center= -2.2D-17, 2.8D-19, -3.0D-07, r^2= 1.3D+00 + MO Center= 3.7D-18, 6.0D-18, -2.8D-07, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -0.311160 1 Cr d -2 85 0.311159 2 Cr d -2 - 27 -0.306757 1 Cr d -2 80 0.306757 2 Cr d -2 - 37 -0.276222 1 Cr d -2 90 0.276222 2 Cr d -2 - 42 -0.174464 1 Cr d -2 95 0.174464 2 Cr d -2 + 32 0.311160 1 Cr d -2 85 -0.311159 2 Cr d -2 + 27 0.306757 1 Cr d -2 80 -0.306757 2 Cr d -2 + 37 0.276222 1 Cr d -2 90 -0.276222 2 Cr d -2 + 42 0.174464 1 Cr d -2 95 -0.174464 2 Cr d -2 Vector 27 Occ=0.000000D+00 E=-7.610956D-02 Symmetry=a1 - MO Center= -2.3D-18, 1.6D-17, -3.0D-07, r^2= 1.3D+00 + MO Center= -7.8D-18, -1.5D-17, -2.8D-07, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 -0.311160 1 Cr d 2 89 0.311159 2 Cr d 2 @@ -9720,29 +9479,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 -0.276222 1 Cr d 2 94 0.276222 2 Cr d 2 46 -0.174464 1 Cr d 2 99 0.174464 2 Cr d 2 - Vector 28 Occ=0.000000D+00 E=-4.950005D-02 Symmetry=b2 - MO Center= -3.0D-18, 6.1D-15, 2.7D-06, r^2= 5.8D+00 + Vector 28 Occ=0.000000D+00 E=-4.950004D-02 Symmetry=b2 + MO Center= 2.2D-16, 1.5D-17, 2.5D-06, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.466729 2 Cr py 25 0.466727 1 Cr py + 78 -0.466728 2 Cr py 25 -0.466727 1 Cr py - Vector 29 Occ=0.000000D+00 E=-4.950005D-02 Symmetry=b1 - MO Center= 2.8D-15, -4.9D-18, 2.7D-06, r^2= 5.8D+00 + Vector 29 Occ=0.000000D+00 E=-4.950004D-02 Symmetry=b1 + MO Center= -1.1D-15, 1.0D-15, 2.5D-06, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 -0.466729 2 Cr px 24 -0.466727 1 Cr px + 77 0.466728 2 Cr px 24 0.466727 1 Cr px - Vector 30 Occ=0.000000D+00 E=-3.030620D-02 Symmetry=b2 - MO Center= 2.6D-17, 1.3D-16, -2.5D-06, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 -0.504971 1 Cr py 78 0.504970 2 Cr py - 38 0.246295 1 Cr d -1 91 0.246295 2 Cr d -1 - 28 0.245747 1 Cr d -1 81 0.245747 2 Cr d -1 - 33 0.244763 1 Cr d -1 86 0.244763 2 Cr d -1 - - Vector 31 Occ=0.000000D+00 E=-3.030620D-02 Symmetry=b1 - MO Center= 1.6D-16, 2.3D-17, -2.5D-06, r^2= 3.4D+00 + Vector 30 Occ=0.000000D+00 E=-3.030621D-02 Symmetry=b1 + MO Center= 1.7D-16, -5.4D-18, -2.3D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 -0.504971 1 Cr px 77 0.504970 2 Cr px @@ -9750,18 +9500,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -0.245747 1 Cr d 1 83 -0.245747 2 Cr d 1 35 -0.244763 1 Cr d 1 88 -0.244763 2 Cr d 1 - Vector 32 Occ=0.000000D+00 E= 1.806802D-02 Symmetry=a1 - MO Center= -3.4D-16, -4.0D-16, 4.5D-07, r^2= 2.8D+00 + Vector 31 Occ=0.000000D+00 E=-3.030621D-02 Symmetry=b2 + MO Center= -2.5D-18, 1.7D-16, -2.3D-06, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -1.539447 2 Cr s 8 1.539447 1 Cr s - 60 -0.642814 2 Cr s 7 0.642814 1 Cr s - 26 0.571390 1 Cr pz 79 0.571389 2 Cr pz - 97 -0.385656 2 Cr d 0 44 0.385656 1 Cr d 0 - 39 0.282962 1 Cr d 0 92 -0.282962 2 Cr d 0 + 25 -0.504971 1 Cr py 78 0.504970 2 Cr py + 38 0.246295 1 Cr d -1 91 0.246295 2 Cr d -1 + 28 0.245747 1 Cr d -1 81 0.245747 2 Cr d -1 + 33 0.244763 1 Cr d -1 86 0.244763 2 Cr d -1 - Vector 33 Occ=0.000000D+00 E= 4.487445D-02 Symmetry=a1 - MO Center= -7.3D-31, -2.7D-31, -9.6D-07, r^2= 8.6D+00 + Vector 32 Occ=0.000000D+00 E= 1.806800D-02 Symmetry=a1 + MO Center= -5.3D-16, -7.0D-16, 4.2D-07, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 1.539445 2 Cr s 8 -1.539445 1 Cr s + 60 0.642814 2 Cr s 7 -0.642814 1 Cr s + 26 -0.571389 1 Cr pz 79 -0.571388 2 Cr pz + 97 0.385656 2 Cr d 0 44 -0.385656 1 Cr d 0 + 39 -0.282962 1 Cr d 0 92 0.282962 2 Cr d 0 + + Vector 33 Occ=0.000000D+00 E= 4.487444D-02 Symmetry=a1 + MO Center= -1.5D-17, -1.4D-17, -9.1D-07, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 1.347655 2 Cr pz 26 -1.347654 1 Cr pz @@ -9770,97 +9529,97 @@ File balance: exchanges= 0 moved= 0 time= 0.0 97 -0.154513 2 Cr d 0 44 -0.154513 1 Cr d 0 Vector 34 Occ=0.000000D+00 E= 6.398697D-02 Symmetry=a1 - MO Center= -1.9D-14, -1.8D-14, 4.0D-06, r^2= 1.8D+01 + MO Center= -2.9D-15, -3.0D-15, 3.8D-06, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 10.404726 2 Cr s 8 -10.404721 1 Cr s - 79 -4.285408 2 Cr pz 26 -4.285404 1 Cr pz - 7 -3.679599 1 Cr s 60 3.679591 2 Cr s - 76 -0.883443 2 Cr pz 23 -0.883443 1 Cr pz - 97 0.446701 2 Cr d 0 44 -0.446700 1 Cr d 0 + 61 -10.404726 2 Cr s 8 10.404720 1 Cr s + 79 4.285408 2 Cr pz 26 4.285404 1 Cr pz + 7 3.679598 1 Cr s 60 -3.679591 2 Cr s + 76 0.883443 2 Cr pz 23 0.883443 1 Cr pz + 97 -0.446701 2 Cr d 0 44 0.446700 1 Cr d 0 Vector 35 Occ=0.000000D+00 E= 7.545679D-02 Symmetry=a1 - MO Center= -6.3D-30, -1.5D-29, -3.7D-06, r^2= 1.0D+01 + MO Center= -6.7D-31, -1.4D-31, -3.5D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.331611 2 Cr s 7 2.331595 1 Cr s - 8 -1.552699 1 Cr s 61 -1.552659 2 Cr s - 26 -1.434065 1 Cr pz 79 1.434049 2 Cr pz - 44 -0.592371 1 Cr d 0 97 -0.592369 2 Cr d 0 - 6 -0.280098 1 Cr s 59 -0.280098 2 Cr s + 60 -2.331610 2 Cr s 7 -2.331596 1 Cr s + 8 1.552697 1 Cr s 61 1.552660 2 Cr s + 26 1.434065 1 Cr pz 79 -1.434049 2 Cr pz + 44 0.592371 1 Cr d 0 97 0.592369 2 Cr d 0 + 6 0.280098 1 Cr s 59 0.280098 2 Cr s - Vector 36 Occ=0.000000D+00 E= 8.189596D-02 Symmetry=b2 - MO Center= -6.9D-18, 1.6D-14, 1.1D-07, r^2= 8.6D+00 + Vector 36 Occ=0.000000D+00 E= 8.189596D-02 Symmetry=b1 + MO Center= 7.2D-16, -2.0D-18, 9.9D-08, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 2.648646 1 Cr py 78 -2.648646 2 Cr py - 43 0.674597 1 Cr d -1 96 0.674597 2 Cr d -1 - 86 0.202259 2 Cr d -1 33 0.202259 1 Cr d -1 - 81 0.197260 2 Cr d -1 28 0.197260 1 Cr d -1 - - Vector 37 Occ=0.000000D+00 E= 8.189596D-02 Symmetry=b1 - MO Center= 1.5D-14, -2.4D-17, 1.1D-07, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -2.648646 1 Cr px 77 2.648646 2 Cr px + 24 -2.648645 1 Cr px 77 2.648645 2 Cr px 45 0.674597 1 Cr d 1 98 0.674597 2 Cr d 1 88 0.202259 2 Cr d 1 35 0.202259 1 Cr d 1 83 0.197260 2 Cr d 1 30 0.197260 1 Cr d 1 + Vector 37 Occ=0.000000D+00 E= 8.189596D-02 Symmetry=b2 + MO Center= -3.0D-18, 6.9D-16, 9.9D-08, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.648645 1 Cr py 78 -2.648645 2 Cr py + 43 0.674597 1 Cr d -1 96 0.674597 2 Cr d -1 + 86 0.202259 2 Cr d -1 33 0.202259 1 Cr d -1 + 81 0.197260 2 Cr d -1 28 0.197260 1 Cr d -1 + Vector 38 Occ=0.000000D+00 E= 1.625539D-01 Symmetry=a1 - MO Center= 2.7D-15, 6.6D-16, 6.7D-07, r^2= 5.7D+00 + MO Center= 1.9D-15, -6.7D-16, 6.3D-07, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 -0.568366 2 Cr d 2 46 -0.568365 1 Cr d 2 94 0.163278 2 Cr d 2 41 0.163278 1 Cr d 2 Vector 39 Occ=0.000000D+00 E= 1.625539D-01 Symmetry=a2 - MO Center= 9.8D-16, 4.8D-16, 6.7D-07, r^2= 5.7D+00 + MO Center= 1.5D-15, 3.2D-15, 6.3D-07, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.568366 2 Cr d -2 42 0.568365 1 Cr d -2 - 90 -0.163278 2 Cr d -2 37 -0.163278 1 Cr d -2 + 95 -0.568366 2 Cr d -2 42 -0.568365 1 Cr d -2 + 90 0.163278 2 Cr d -2 37 0.163278 1 Cr d -2 Vector 40 Occ=0.000000D+00 E= 2.131573D-01 Symmetry=b2 - MO Center= -1.0D-15, 1.3D-16, -1.4D-07, r^2= 7.2D+00 + MO Center= -2.0D-16, 4.8D-16, -1.3D-07, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 0.832407 2 Cr d -1 43 -0.832405 1 Cr d -1 - 25 0.312427 1 Cr py 78 0.312423 2 Cr py - 75 -0.152477 2 Cr py 22 -0.152477 1 Cr py + 96 -0.832407 2 Cr d -1 43 0.832405 1 Cr d -1 + 25 -0.312426 1 Cr py 78 -0.312424 2 Cr py + 75 0.152477 2 Cr py 22 0.152477 1 Cr py Vector 41 Occ=0.000000D+00 E= 2.131573D-01 Symmetry=b1 - MO Center= 8.1D-17, -1.1D-15, -1.4D-07, r^2= 7.2D+00 + MO Center= 2.0D-16, -1.0D-15, -1.3D-07, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 -0.832407 2 Cr d 1 45 0.832405 1 Cr d 1 - 24 0.312427 1 Cr px 77 0.312423 2 Cr px + 24 0.312426 1 Cr px 77 0.312424 2 Cr px 74 -0.152477 2 Cr px 21 -0.152477 1 Cr px Vector 42 Occ=0.000000D+00 E= 2.463204D-01 Symmetry=a1 - MO Center= 1.2D-15, 7.7D-16, -6.8D-07, r^2= 7.3D+00 + MO Center= 2.8D-17, 4.8D-16, -6.3D-07, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 1.292574 1 Cr d 2 99 -1.292574 2 Cr d 2 Vector 43 Occ=0.000000D+00 E= 2.463204D-01 Symmetry=a2 - MO Center= 2.3D-15, 1.3D-15, -6.8D-07, r^2= 7.3D+00 + MO Center= -8.4D-17, 1.3D-15, -6.3D-07, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.292574 1 Cr d -2 95 -1.292574 2 Cr d -2 + 42 -1.292574 1 Cr d -2 95 1.292574 2 Cr d -2 Vector 44 Occ=0.000000D+00 E= 2.487327D-01 Symmetry=a1 - MO Center= 2.2D-15, 4.1D-15, 2.9D-07, r^2= 6.9D+00 + MO Center= 2.1D-15, 2.1D-15, 2.7D-07, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.994831 1 Cr s 60 -1.994828 2 Cr s - 97 -1.077986 2 Cr d 0 44 1.077983 1 Cr d 0 - 23 0.590255 1 Cr pz 76 0.590255 2 Cr pz - 8 -0.252670 1 Cr s 61 0.252668 2 Cr s - 79 0.191427 2 Cr pz 26 0.191423 1 Cr pz + 7 -1.994830 1 Cr s 60 1.994827 2 Cr s + 97 1.077985 2 Cr d 0 44 -1.077983 1 Cr d 0 + 23 -0.590255 1 Cr pz 76 -0.590255 2 Cr pz + 8 0.252671 1 Cr s 61 -0.252669 2 Cr s + 79 -0.191426 2 Cr pz 26 -0.191423 1 Cr pz Vector 45 Occ=0.000000D+00 E= 2.778724D-01 Symmetry=b1 - MO Center= 1.2D-15, -1.4D-15, 2.2D-06, r^2= 9.0D+00 + MO Center= 2.9D-16, -1.2D-15, 2.1D-06, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 4.297416 2 Cr px 24 -4.297414 1 Cr px @@ -9869,71 +9628,407 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -0.161054 1 Cr d 1 83 -0.161054 2 Cr d 1 Vector 46 Occ=0.000000D+00 E= 2.778724D-01 Symmetry=b2 - MO Center= -2.5D-15, -2.7D-15, 2.2D-06, r^2= 9.0D+00 + MO Center= -1.7D-16, -2.0D-16, 2.1D-06, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 4.297416 2 Cr py 25 -4.297414 1 Cr py - 96 -2.153601 2 Cr d -1 43 -2.153600 1 Cr d -1 - 38 0.186293 1 Cr d -1 91 0.186293 2 Cr d -1 - 28 0.161054 1 Cr d -1 81 0.161054 2 Cr d -1 + 78 -4.297416 2 Cr py 25 4.297414 1 Cr py + 96 2.153601 2 Cr d -1 43 2.153600 1 Cr d -1 + 38 -0.186293 1 Cr d -1 91 -0.186293 2 Cr d -1 + 28 -0.161054 1 Cr d -1 81 -0.161054 2 Cr d -1 Vector 47 Occ=0.000000D+00 E= 2.879265D-01 Symmetry=a1 - MO Center= 9.1D-15, 9.1D-15, 4.1D-06, r^2= 9.6D+00 + MO Center= 9.3D-15, 9.2D-15, 3.8D-06, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 3.948450 2 Cr pz 26 -3.948409 1 Cr pz - 7 3.064566 1 Cr s 60 3.064501 2 Cr s - 97 -2.272368 2 Cr d 0 44 -2.272361 1 Cr d 0 - 61 -1.511434 2 Cr s 8 -1.511366 1 Cr s - 23 0.477738 1 Cr pz 76 -0.477728 2 Cr pz + 79 -3.948449 2 Cr pz 26 3.948410 1 Cr pz + 7 -3.064564 1 Cr s 60 -3.064502 2 Cr s + 97 2.272368 2 Cr d 0 44 2.272361 1 Cr d 0 + 61 1.511432 2 Cr s 8 1.511368 1 Cr s + 23 -0.477738 1 Cr pz 76 0.477728 2 Cr pz - Vector 48 Occ=0.000000D+00 E= 2.992546D-01 Symmetry=b1 - MO Center= -1.2D-14, 6.3D-16, -2.4D-06, r^2= 5.5D+00 + Vector 48 Occ=0.000000D+00 E= 2.992546D-01 Symmetry=b2 + MO Center= -1.3D-15, -9.0D-15, -2.2D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 1.035653 2 Cr px 21 1.035652 1 Cr px - 24 -0.548347 1 Cr px 77 -0.548335 2 Cr px - 45 0.476184 1 Cr d 1 98 -0.476178 2 Cr d 1 - 18 -0.319534 1 Cr px 71 -0.319533 2 Cr px + 75 -1.035653 2 Cr py 22 -1.035652 1 Cr py + 25 0.548347 1 Cr py 78 0.548335 2 Cr py + 43 0.476184 1 Cr d -1 96 -0.476178 2 Cr d -1 + 19 0.319534 1 Cr py 72 0.319533 2 Cr py - Vector 49 Occ=0.000000D+00 E= 2.992546D-01 Symmetry=b2 - MO Center= 4.3D-17, -9.9D-15, -2.4D-06, r^2= 5.5D+00 + Vector 49 Occ=0.000000D+00 E= 2.992546D-01 Symmetry=b1 + MO Center= -1.1D-14, -2.0D-15, -2.2D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 1.035653 2 Cr py 22 1.035652 1 Cr py - 25 -0.548347 1 Cr py 78 -0.548335 2 Cr py - 43 -0.476184 1 Cr d -1 96 0.476178 2 Cr d -1 - 19 -0.319534 1 Cr py 72 -0.319533 2 Cr py + 74 -1.035653 2 Cr px 21 -1.035652 1 Cr px + 24 0.548347 1 Cr px 77 0.548335 2 Cr px + 45 -0.476184 1 Cr d 1 98 0.476178 2 Cr d 1 + 18 0.319534 1 Cr px 71 0.319533 2 Cr px Vector 50 Occ=0.000000D+00 E= 3.019699D-01 Symmetry=a1 - MO Center= 2.5D-15, 2.5D-15, -4.8D-06, r^2= 1.3D+01 + MO Center= 2.7D-15, 3.3D-15, -4.5D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -13.606703 2 Cr s 7 13.606687 1 Cr s - 8 13.231079 1 Cr s 61 -13.231071 2 Cr s - 26 8.231444 1 Cr pz 79 8.231424 2 Cr pz - 76 2.313426 2 Cr pz 23 2.313424 1 Cr pz - 44 1.583491 1 Cr d 0 97 -1.583479 2 Cr d 0 + 60 13.606701 2 Cr s 7 -13.606686 1 Cr s + 8 -13.231078 1 Cr s 61 13.231071 2 Cr s + 26 -8.231443 1 Cr pz 79 -8.231424 2 Cr pz + 76 -2.313426 2 Cr pz 23 -2.313424 1 Cr pz + 44 -1.583491 1 Cr d 0 97 1.583480 2 Cr d 0 Vector 51 Occ=0.000000D+00 E= 4.229797D-01 Symmetry=a1 - MO Center= -4.0D-16, -4.0D-16, -3.2D-07, r^2= 4.9D+00 + MO Center= -6.7D-16, -6.8D-16, -3.0D-07, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.794555 1 Cr s 60 -1.794551 2 Cr s 97 1.452005 2 Cr d 0 44 1.452005 1 Cr d 0 - 79 -1.415029 2 Cr pz 26 1.415027 1 Cr pz + 79 -1.415028 2 Cr pz 26 1.415026 1 Cr pz 61 1.044317 2 Cr s 8 1.044314 1 Cr s 76 -0.950851 2 Cr pz 23 0.950850 1 Cr pz - Vector 52 Occ=0.000000D+00 E= 5.537034D-01 Symmetry=b1 - MO Center= -2.5D-15, 1.2D-16, -1.7D-07, r^2= 5.2D+00 + Vector 52 Occ=0.000000D+00 E= 5.537034D-01 Symmetry=b2 + MO Center= 2.1D-16, -3.0D-15, -1.6D-07, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 -2.599334 2 Cr px 24 2.599334 1 Cr px - 21 2.169896 1 Cr px 74 -2.169896 2 Cr px - 45 -2.077189 1 Cr d 1 98 -2.077189 2 Cr d 1 - 18 -0.366975 1 Cr px 71 0.366975 2 Cr px - 40 -0.180400 1 Cr d 1 93 -0.180400 2 Cr d 1 + 78 -2.599334 2 Cr py 25 2.599334 1 Cr py + 22 2.169896 1 Cr py 75 -2.169896 2 Cr py + 43 2.077189 1 Cr d -1 96 2.077189 2 Cr d -1 + 19 -0.366975 1 Cr py 72 0.366975 2 Cr py + 38 0.180400 1 Cr d -1 91 0.180400 2 Cr d -1 + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.711966D+00 Symmetry=b1 + MO Center= -9.3D-18, 1.5D-32, 2.1D-07, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.547521 2 Cr px 18 0.547521 1 Cr px + 65 -0.251487 2 Cr px 12 -0.251487 1 Cr px + 68 0.224491 2 Cr px 15 0.224491 1 Cr px + + Vector 15 Occ=1.000000D+00 E=-1.711966D+00 Symmetry=b2 + MO Center= 9.8D-33, -9.2D-18, 2.1D-07, r^2= 8.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 -0.547521 2 Cr py 19 -0.547521 1 Cr py + 66 0.251487 2 Cr py 13 0.251487 1 Cr py + 69 -0.224491 2 Cr py 16 -0.224491 1 Cr py + + Vector 16 Occ=1.000000D+00 E=-1.650743D+00 Symmetry=b1 + MO Center= 1.3D-18, 4.7D-33, -1.9D-07, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.566091 1 Cr px 71 -0.566091 2 Cr px + 12 -0.259922 1 Cr px 65 0.259922 2 Cr px + 15 0.234480 1 Cr px 68 -0.234480 2 Cr px + + Vector 17 Occ=1.000000D+00 E=-1.650743D+00 Symmetry=b2 + MO Center= -1.9D-33, 1.3D-18, -1.9D-07, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.566091 1 Cr py 72 -0.566091 2 Cr py + 13 -0.259922 1 Cr py 66 0.259922 2 Cr py + 16 0.234480 1 Cr py 69 -0.234480 2 Cr py + + Vector 18 Occ=1.000000D+00 E=-1.549831D+00 Symmetry=a1 + MO Center= 2.8D-31, 3.3D-31, -1.2D-07, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 -0.592067 1 Cr pz 73 -0.592067 2 Cr pz + 14 0.269938 1 Cr pz 67 0.269938 2 Cr pz + 17 -0.246823 1 Cr pz 70 -0.246823 2 Cr pz + + Vector 19 Occ=1.000000D+00 E=-2.561317D-01 Symmetry=b2 + MO Center= -3.1D-32, 2.3D-16, 1.6D-07, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 0.288851 2 Cr d -1 33 -0.288851 1 Cr d -1 + 81 0.272437 2 Cr d -1 28 -0.272437 1 Cr d -1 + 91 0.239181 2 Cr d -1 38 -0.239181 1 Cr d -1 + + Vector 20 Occ=1.000000D+00 E=-2.561317D-01 Symmetry=b1 + MO Center= 2.3D-16, -3.2D-32, 1.6D-07, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 -0.288851 2 Cr d 1 35 0.288851 1 Cr d 1 + 83 -0.272437 2 Cr d 1 30 0.272437 1 Cr d 1 + 93 -0.239181 2 Cr d 1 40 0.239181 1 Cr d 1 + + Vector 21 Occ=1.000000D+00 E=-2.471467D-01 Symmetry=a1 + MO Center= -3.7D-16, -3.9D-16, 1.7D-07, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 0.282620 2 Cr d 0 34 0.282620 1 Cr d 0 + 82 0.262804 2 Cr d 0 29 0.262804 1 Cr d 0 + 92 0.203149 2 Cr d 0 39 0.203149 1 Cr d 0 + 7 -0.200603 1 Cr s 60 -0.200603 2 Cr s + + Vector 22 Occ=1.000000D+00 E=-1.716463D-01 Symmetry=a1 + MO Center= -4.0D-16, -1.8D-16, 2.9D-07, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.275166 2 Cr d 2 36 0.275166 1 Cr d 2 + 84 0.269063 2 Cr d 2 31 0.269063 1 Cr d 2 + 94 0.257439 2 Cr d 2 41 0.257439 1 Cr d 2 + + Vector 23 Occ=1.000000D+00 E=-1.716462D-01 Symmetry=a2 + MO Center= -1.4D-15, -8.3D-16, 2.9D-07, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.275166 2 Cr d -2 32 0.275166 1 Cr d -2 + 80 0.269063 2 Cr d -2 27 0.269063 1 Cr d -2 + 90 0.257439 2 Cr d -2 37 0.257439 1 Cr d -2 + + Vector 24 Occ=1.000000D+00 E=-1.505514D-01 Symmetry=a1 + MO Center= 2.4D-16, 2.7D-16, 2.1D-06, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 -0.299937 2 Cr s 8 -0.299935 1 Cr s + 60 -0.294526 2 Cr s 7 -0.294526 1 Cr s + 59 0.262409 2 Cr s 6 0.262408 1 Cr s + 58 0.185826 2 Cr s 5 0.185826 1 Cr s + + Vector 25 Occ=0.000000D+00 E=-8.026192D-02 Symmetry=a1 + MO Center= 1.9D-29, 2.3D-29, -1.2D-06, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.566892 1 Cr s 61 -1.566892 2 Cr s + 7 0.737081 1 Cr s 60 -0.737081 2 Cr s + 26 0.177690 1 Cr pz 79 0.177689 2 Cr pz + 6 -0.172933 1 Cr s 59 0.172932 2 Cr s + + Vector 26 Occ=0.000000D+00 E=-7.610956D-02 Symmetry=a2 + MO Center= 8.0D-18, -3.9D-17, -2.8D-07, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.311160 1 Cr d -2 85 -0.311159 2 Cr d -2 + 27 0.306757 1 Cr d -2 80 -0.306757 2 Cr d -2 + 37 0.276222 1 Cr d -2 90 -0.276222 2 Cr d -2 + 42 0.174464 1 Cr d -2 95 -0.174464 2 Cr d -2 + + Vector 27 Occ=0.000000D+00 E=-7.610956D-02 Symmetry=a1 + MO Center= 7.4D-16, 3.0D-16, -2.8D-07, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.311160 1 Cr d 2 89 -0.311159 2 Cr d 2 + 31 0.306757 1 Cr d 2 84 -0.306757 2 Cr d 2 + 41 0.276222 1 Cr d 2 94 -0.276222 2 Cr d 2 + 46 0.174464 1 Cr d 2 99 -0.174464 2 Cr d 2 + + Vector 28 Occ=0.000000D+00 E=-4.950004D-02 Symmetry=b2 + MO Center= 1.2D-15, -4.1D-16, 2.5D-06, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.466728 2 Cr py 25 0.466727 1 Cr py + + Vector 29 Occ=0.000000D+00 E=-4.950004D-02 Symmetry=b1 + MO Center= -7.7D-17, 4.0D-16, 2.5D-06, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.466728 2 Cr px 24 0.466727 1 Cr px + + Vector 30 Occ=0.000000D+00 E=-3.030621D-02 Symmetry=b1 + MO Center= -8.2D-16, 2.7D-16, -2.3D-06, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.504971 1 Cr px 77 -0.504970 2 Cr px + 40 0.246295 1 Cr d 1 93 0.246295 2 Cr d 1 + 30 0.245747 1 Cr d 1 83 0.245747 2 Cr d 1 + 35 0.244763 1 Cr d 1 88 0.244763 2 Cr d 1 + + Vector 31 Occ=0.000000D+00 E=-3.030621D-02 Symmetry=b2 + MO Center= 6.4D-17, -6.3D-16, -2.3D-06, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.504971 1 Cr py 78 -0.504970 2 Cr py + 38 -0.246295 1 Cr d -1 91 -0.246295 2 Cr d -1 + 28 -0.245747 1 Cr d -1 81 -0.245747 2 Cr d -1 + 33 -0.244763 1 Cr d -1 86 -0.244763 2 Cr d -1 + + Vector 32 Occ=0.000000D+00 E= 1.806800D-02 Symmetry=a1 + MO Center= -2.2D-16, -6.5D-17, 4.2D-07, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 -1.539445 2 Cr s 8 1.539445 1 Cr s + 60 -0.642814 2 Cr s 7 0.642814 1 Cr s + 26 0.571389 1 Cr pz 79 0.571388 2 Cr pz + 97 -0.385656 2 Cr d 0 44 0.385656 1 Cr d 0 + 39 0.282962 1 Cr d 0 92 -0.282962 2 Cr d 0 + + Vector 33 Occ=0.000000D+00 E= 4.487444D-02 Symmetry=a1 + MO Center= -6.5D-31, -4.3D-31, -9.1D-07, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.347655 2 Cr pz 26 -1.347654 1 Cr pz + 7 0.313716 1 Cr s 60 0.313715 2 Cr s + 59 0.156448 2 Cr s 6 0.156448 1 Cr s + 97 -0.154513 2 Cr d 0 44 -0.154513 1 Cr d 0 + + Vector 34 Occ=0.000000D+00 E= 6.398697D-02 Symmetry=a1 + MO Center= -2.9D-15, -3.0D-15, 3.8D-06, r^2= 1.8D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 10.404726 2 Cr s 8 -10.404720 1 Cr s + 79 -4.285408 2 Cr pz 26 -4.285404 1 Cr pz + 7 -3.679598 1 Cr s 60 3.679591 2 Cr s + 76 -0.883443 2 Cr pz 23 -0.883443 1 Cr pz + 97 0.446701 2 Cr d 0 44 -0.446700 1 Cr d 0 + + Vector 35 Occ=0.000000D+00 E= 7.545679D-02 Symmetry=a1 + MO Center= 1.2D-31, -1.4D-32, -3.5D-06, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 -2.331610 2 Cr s 7 -2.331596 1 Cr s + 8 1.552697 1 Cr s 61 1.552660 2 Cr s + 26 1.434065 1 Cr pz 79 -1.434049 2 Cr pz + 44 0.592371 1 Cr d 0 97 0.592369 2 Cr d 0 + 6 0.280098 1 Cr s 59 0.280098 2 Cr s + + Vector 36 Occ=0.000000D+00 E= 8.189596D-02 Symmetry=b1 + MO Center= 5.2D-16, -4.7D-16, 9.9D-08, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -2.648645 1 Cr px 77 2.648645 2 Cr px + 45 0.674597 1 Cr d 1 98 0.674597 2 Cr d 1 + 88 0.202259 2 Cr d 1 35 0.202259 1 Cr d 1 + 83 0.197260 2 Cr d 1 30 0.197260 1 Cr d 1 + + Vector 37 Occ=0.000000D+00 E= 8.189596D-02 Symmetry=b2 + MO Center= -2.1D-16, 7.4D-16, 9.9D-08, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.648645 1 Cr py 78 -2.648645 2 Cr py + 43 0.674597 1 Cr d -1 96 0.674597 2 Cr d -1 + 86 0.202259 2 Cr d -1 33 0.202259 1 Cr d -1 + 81 0.197260 2 Cr d -1 28 0.197260 1 Cr d -1 + + Vector 38 Occ=0.000000D+00 E= 1.625539D-01 Symmetry=a1 + MO Center= 4.3D-16, -2.6D-16, 6.3D-07, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.568366 2 Cr d 2 46 0.568365 1 Cr d 2 + 94 -0.163278 2 Cr d 2 41 -0.163278 1 Cr d 2 + + Vector 39 Occ=0.000000D+00 E= 1.625539D-01 Symmetry=a2 + MO Center= 2.5D-15, -1.1D-15, 6.3D-07, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 0.568366 2 Cr d -2 42 0.568365 1 Cr d -2 + 90 -0.163278 2 Cr d -2 37 -0.163278 1 Cr d -2 + + Vector 40 Occ=0.000000D+00 E= 2.131573D-01 Symmetry=b2 + MO Center= -4.1D-16, 1.1D-16, -1.3D-07, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 -0.832407 2 Cr d -1 43 0.832405 1 Cr d -1 + 25 -0.312426 1 Cr py 78 -0.312424 2 Cr py + 75 0.152477 2 Cr py 22 0.152477 1 Cr py + + Vector 41 Occ=0.000000D+00 E= 2.131573D-01 Symmetry=b1 + MO Center= 2.3D-16, 2.6D-17, -1.3D-07, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.832407 2 Cr d 1 45 -0.832405 1 Cr d 1 + 24 -0.312426 1 Cr px 77 -0.312424 2 Cr px + 74 0.152477 2 Cr px 21 0.152477 1 Cr px + + Vector 42 Occ=0.000000D+00 E= 2.463204D-01 Symmetry=a1 + MO Center= 2.7D-16, 9.4D-17, -6.3D-07, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -1.292574 1 Cr d 2 99 1.292574 2 Cr d 2 + + Vector 43 Occ=0.000000D+00 E= 2.463204D-01 Symmetry=a2 + MO Center= 2.0D-15, 3.2D-15, -6.3D-07, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -1.292574 1 Cr d -2 95 1.292574 2 Cr d -2 + + Vector 44 Occ=0.000000D+00 E= 2.487327D-01 Symmetry=a1 + MO Center= 1.7D-15, 1.7D-15, 2.7D-07, r^2= 6.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.994830 1 Cr s 60 1.994827 2 Cr s + 97 1.077985 2 Cr d 0 44 -1.077983 1 Cr d 0 + 23 -0.590255 1 Cr pz 76 -0.590255 2 Cr pz + 8 0.252671 1 Cr s 61 -0.252669 2 Cr s + 79 -0.191426 2 Cr pz 26 -0.191423 1 Cr pz + + Vector 45 Occ=0.000000D+00 E= 2.778724D-01 Symmetry=b1 + MO Center= 2.8D-16, -3.0D-15, 2.1D-06, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 -4.297416 2 Cr px 24 4.297414 1 Cr px + 98 -2.153601 2 Cr d 1 45 -2.153600 1 Cr d 1 + 40 0.186293 1 Cr d 1 93 0.186293 2 Cr d 1 + 30 0.161054 1 Cr d 1 83 0.161054 2 Cr d 1 + + Vector 46 Occ=0.000000D+00 E= 2.778724D-01 Symmetry=b2 + MO Center= -1.8D-15, 3.5D-16, 2.1D-06, r^2= 9.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -4.297416 2 Cr py 25 4.297414 1 Cr py + 96 2.153601 2 Cr d -1 43 2.153600 1 Cr d -1 + 38 -0.186293 1 Cr d -1 91 -0.186293 2 Cr d -1 + 28 -0.161054 1 Cr d -1 81 -0.161054 2 Cr d -1 + + Vector 47 Occ=0.000000D+00 E= 2.879265D-01 Symmetry=a1 + MO Center= 9.1D-15, 9.0D-15, 3.8D-06, r^2= 9.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 -3.948449 2 Cr pz 26 3.948410 1 Cr pz + 7 -3.064564 1 Cr s 60 -3.064502 2 Cr s + 97 2.272368 2 Cr d 0 44 2.272361 1 Cr d 0 + 61 1.511432 2 Cr s 8 1.511368 1 Cr s + 23 -0.477738 1 Cr pz 76 0.477728 2 Cr pz + + Vector 48 Occ=0.000000D+00 E= 2.992546D-01 Symmetry=b2 + MO Center= -2.0D-15, -9.0D-15, -2.2D-06, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 -1.035653 2 Cr py 22 -1.035652 1 Cr py + 25 0.548347 1 Cr py 78 0.548335 2 Cr py + 43 0.476184 1 Cr d -1 96 -0.476178 2 Cr d -1 + 19 0.319534 1 Cr py 72 0.319533 2 Cr py + + Vector 49 Occ=0.000000D+00 E= 2.992546D-01 Symmetry=b1 + MO Center= -9.8D-15, 1.1D-15, -2.2D-06, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 -1.035653 2 Cr px 21 -1.035652 1 Cr px + 24 0.548347 1 Cr px 77 0.548335 2 Cr px + 45 -0.476184 1 Cr d 1 98 0.476178 2 Cr d 1 + 18 0.319534 1 Cr px 71 0.319533 2 Cr px + + Vector 50 Occ=0.000000D+00 E= 3.019699D-01 Symmetry=a1 + MO Center= 4.7D-29, 9.0D-29, -4.5D-06, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 -13.606701 2 Cr s 7 13.606686 1 Cr s + 8 13.231078 1 Cr s 61 -13.231071 2 Cr s + 26 8.231443 1 Cr pz 79 8.231424 2 Cr pz + 76 2.313426 2 Cr pz 23 2.313424 1 Cr pz + 44 1.583491 1 Cr d 0 97 -1.583480 2 Cr d 0 + + Vector 51 Occ=0.000000D+00 E= 4.229797D-01 Symmetry=a1 + MO Center= -2.7D-16, -3.5D-16, -3.0D-07, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.794555 1 Cr s 60 -1.794551 2 Cr s + 97 1.452005 2 Cr d 0 44 1.452005 1 Cr d 0 + 79 -1.415028 2 Cr pz 26 1.415026 1 Cr pz + 61 1.044317 2 Cr s 8 1.044314 1 Cr s + 76 -0.950851 2 Cr pz 23 0.950850 1 Cr pz + + Vector 52 Occ=0.000000D+00 E= 5.537034D-01 Symmetry=b2 + MO Center= -1.8D-16, -4.8D-18, -1.6D-07, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -2.599334 2 Cr py 25 2.599334 1 Cr py + 22 2.169896 1 Cr py 75 -2.169896 2 Cr py + 43 2.077189 1 Cr d -1 96 2.077189 2 Cr d -1 + 19 -0.366975 1 Cr py 72 0.366975 2 Cr py + 38 0.180400 1 Cr d -1 91 0.180400 2 Cr d -1 alpha - beta orbital overlaps @@ -9946,22 +10041,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 15 14 17 16 18 20 19 + beta 11 12 13 14 15 17 16 18 19 20 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 29 28 30 + beta 21 22 23 24 25 26 27 28 29 30 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 35 37 36 38 39 40 + beta 31 32 33 34 35 36 37 38 39 40 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 44 45 46 47 49 48 50 + beta 41 42 43 44 45 46 47 48 49 50 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 @@ -9976,17 +10071,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 75 76 77 78 79 80 + beta 71 73 72 74 75 76 77 78 79 80 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 84 85 86 87 89 88 90 + beta 82 81 83 84 85 86 87 88 89 90 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 92 93 94 95 96 97 98 99 100 + beta 91 92 93 94 95 96 97 98 100 99 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 @@ -10006,8 +10101,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 217.525426592129 0.000000000000 0.000000000000 - 0.000000000000 217.525426592129 0.000000000000 + 217.525450588323 0.000000000000 0.000000000000 + 0.000000000000 217.525450588323 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Multipole analysis of the density @@ -10019,17 +10114,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.000013 -0.000006 -0.000006 0.000000 + 1 0 0 1 -0.000012 -0.000006 -0.000006 0.000000 - 2 2 0 0 -25.154648 -12.577324 -12.577324 0.000000 + 2 2 0 0 -25.154649 -12.577324 -12.577324 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -25.154648 -12.577324 -12.577324 0.000000 + 2 0 2 0 -25.154649 -12.577324 -12.577324 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -23.189038 -61.850199 -61.850199 100.511359 + 2 0 0 2 -23.189038 -61.850204 -61.850204 100.511370 - Parallel integral file used 72 records with 0 large values + Parallel integral file used 73 records with 0 large values Line search: step= 1.00 grad=-2.1D-02 hess= 2.3D-02 energy= -2088.375426 mode=bracket @@ -10056,7 +10151,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 cr 51.940500 - Effective nuclear repulsion energy (a.u.) 188.6223222536 + Effective nuclear repulsion energy (a.u.) 188.6223243238 Nuclear Dipole moment (a.u.) ---------------------------- @@ -10076,6 +10171,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 2 + NWChem DFT Module ----------------- @@ -10146,7 +10242,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-10 - Spatial weight screening/radius(au): 2.27D+01 Loading old vectors from job with title : @@ -10164,12 +10259,12 @@ Cr2 dimer - Closed Shell solution Orbital symmetries: 1 a1 2 a1 3 a1 4 a1 5 a1 - 6 a1 7 b2 8 b1 9 b2 10 b1 + 6 a1 7 b1 8 b2 9 b2 10 b1 11 a1 12 a1 13 a1 14 b1 15 b2 - 16 b1 17 b2 18 a1 19 b1 20 b2 + 16 b2 17 b1 18 a1 19 b2 20 b1 21 a1 22 a1 23 a2 24 a1 25 a1 - 26 a2 27 a1 28 b1 29 b2 30 b2 - 31 b1 32 a1 33 a1 34 a1 + 26 a2 27 a1 28 b2 29 b1 30 b1 + 31 b2 32 a1 33 a1 34 a1 Symmetry analysis of molecular orbitals - initial beta @@ -10182,40 +10277,40 @@ Cr2 dimer - Closed Shell solution Orbital symmetries: 1 a1 2 a1 3 a1 4 a1 5 a1 - 6 a1 7 b2 8 b1 9 b1 10 b2 - 11 a1 12 a1 13 a1 14 b2 15 b1 - 16 b2 17 b1 18 a1 19 b2 20 b1 + 6 a1 7 b1 8 b2 9 b1 10 b2 + 11 a1 12 a1 13 a1 14 b1 15 b2 + 16 b1 17 b2 18 a1 19 b2 20 b1 21 a1 22 a1 23 a2 24 a1 25 a1 - 26 a2 27 a1 28 b2 29 b1 30 b2 - 31 b1 32 a1 33 a1 34 a1 + 26 a2 27 a1 28 b2 29 b1 30 b1 + 31 b2 32 a1 33 a1 34 a1 - Time after variat. SCF: 244.2 - sigma= .10D-02 eFermi= 0.00000 T*S= -9.43-146 nel(1)= 24.00 nel(2)= 24.00 + Time after variat. SCF: 99.9 + sigma= .10D-02 eFermi= 0.00000 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - Time prior to 1st pass: 244.2 + Time prior to 1st pass: 99.9 - Integral file = ./dft_cr2.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 83 Max. records in file = 24024 + Max. records in memory = 42 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 2.414D+05 #integrals = 3.058D+06 #direct = 0.0% #cached =100.0% + #quartets = 2.414D+05 #integrals = 3.059D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= 0.0 +File balance: exchanges= 2 moved= 2 time= 0.0 - Grid_pts file = ./dft_cr2.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = 128126 + Max. records in memory = 13 Max. recs in file = 111204 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -10228,85 +10323,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 7.36 7355765 - Stack Space remaining (MW): 13.11 13106001 + Heap Space remaining (MW): 13.47 13467009 + Stack Space remaining (MW): 16.38 16382801 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2088.3775310974 -2.28D+03 7.88D-04 1.50D-02 251.5 + d= 0,ls=0.0,diis 1 -2088.3775311103 -2.28D+03 7.88D-04 1.50D-02 102.8 7.88D-04 1.50D-02 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated sigma= .10D-02 eFermi= -0.12848 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 2 -2088.3803237286 -2.79D-03 6.37D-04 9.13D-03 252.6 + d= 0,ls=0.0,diis 2 -2088.3803237353 -2.79D-03 6.37D-04 9.13D-03 103.4 6.37D-04 9.13D-03 - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09226 T*S= -1.48E-49 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 3 -2088.3804815352 -1.58D-04 3.48D-04 8.90D-03 253.7 - 3.48D-04 8.90D-03 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09232 T*S= -1.07E-49 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 4 -2088.3827364573 -2.25D-03 2.35D-04 4.35D-04 254.8 - 2.35D-04 4.35D-04 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09244 T*S= -6.57E-50 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 5 -2088.3780314232 4.71D-03 2.09D-04 2.50D-02 255.9 - 2.09D-04 2.50D-02 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -10314,6 +10362,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated + sigma= .10D-02 eFermi= -0.09226 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 3 -2088.3804816001 -1.58D-04 3.48D-04 8.90D-03 103.9 + 3.48D-04 8.90D-03 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -10321,9 +10373,52 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09243 T*S= -4.51E-50 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 6 -2088.3828193637 -4.79D-03 4.14D-06 1.86D-06 257.0 + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09233 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 4 -2088.3827480894 -2.27D-03 2.38D-04 3.75D-04 104.5 + 2.38D-04 3.75D-04 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09244 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 5 -2088.3778332304 4.91D-03 2.14D-04 2.60D-02 105.1 + 2.14D-04 2.60D-02 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09243 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 6 -2088.3828193634 -4.99D-03 4.14D-06 1.86D-06 105.7 4.14D-06 1.86D-06 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -10337,12 +10432,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry fudging - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09240 T*S= -6.47E-50 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.09240 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 7 -2088.3828198267 -4.63D-07 1.89D-06 6.98D-08 258.1 - 1.89D-06 6.98D-08 + d= 0,ls=0.0,diis 7 -2088.3828198263 -4.63D-07 1.88D-06 6.88D-08 106.2 + 1.88D-06 6.88D-08 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09240 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 8 -2088.3828198541 -2.79D-08 3.09D-07 1.49D-09 106.8 + 3.09D-07 1.49D-09 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -10355,81 +10468,71 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry fudging - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09240 T*S= -6.22E-50 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 8 -2088.3828198548 -2.82D-08 3.19D-07 1.59D-09 259.2 - 3.19D-07 1.59D-09 - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - Symmetry fudging + sigma= .10D-02 eFermi= -0.09240 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - !! scf_movecs_sym_adapt: 38 vectors were symmetry contaminated + d= 0,ls=0.0,diis 9 -2088.3828198545 -3.33D-10 1.19D-07 9.26D-10 107.4 + 1.19D-07 9.26D-10 - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + Total DFT energy = -2088.382819854471 + One electron energy = -3250.451393888913 + Coulomb energy = 1070.249586952299 + Exchange-Corr. energy = -96.803337241645 + Nuclear repulsion energy = 188.622324323789 - Symmetry fudging + Numeric. integr. density = 48.000000459569 - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09240 T*S= -6.23E-50 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 9 -2088.3828198551 -3.08D-10 1.28D-07 1.11D-09 260.3 - 1.28D-07 1.11D-09 - - - Total DFT energy = -2088.382819855147 - One electron energy = -3250.451389119540 - Coulomb energy = 1070.249584212325 - Exchange-Corr. energy = -96.803337201491 - Nuclear repulsion energy = 188.622322253559 - - Numeric. integr. density = 48.000000459572 - - Total iterative time = 16.2s + Total iterative time = 7.5s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 15 Occ=1.000000D+00 E=-1.697315D+00 Symmetry=b1 - MO Center= -2.1D-16, 3.7D-30, -9.6D-07, r^2= 9.4D-01 + Vector 14 Occ=1.000000D+00 E=-1.697315D+00 Symmetry=b2 + MO Center= 9.2D-33, -5.4D-18, -1.0D-06, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.550150 1 Cr px 71 0.550149 2 Cr px - 12 -0.252890 1 Cr px 65 -0.252890 2 Cr px - 15 0.226430 1 Cr px 68 0.226430 2 Cr px + 19 0.550150 1 Cr py 72 0.550149 2 Cr py + 13 -0.252890 1 Cr py 66 -0.252890 2 Cr py + 16 0.226430 1 Cr py 69 0.226430 2 Cr py - Vector 16 Occ=1.000000D+00 E=-1.654517D+00 Symmetry=b1 - MO Center= 1.2D-15, -2.4D-31, 9.4D-07, r^2= 9.7D-01 + Vector 15 Occ=1.000000D+00 E=-1.697315D+00 Symmetry=b1 + MO Center= -5.4D-18, 4.0D-33, -1.0D-06, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.550150 1 Cr px 71 -0.550149 2 Cr px + 12 0.252890 1 Cr px 65 0.252890 2 Cr px + 15 -0.226430 1 Cr px 68 -0.226430 2 Cr px + + Vector 16 Occ=1.000000D+00 E=-1.654517D+00 Symmetry=b2 + MO Center= 3.6D-34, 6.3D-19, 1.0D-06, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 -0.563944 2 Cr py 19 0.563943 1 Cr py + 66 0.259302 2 Cr py 13 -0.259302 1 Cr py + 69 -0.233974 2 Cr py 16 0.233973 1 Cr py + + Vector 17 Occ=1.000000D+00 E=-1.654517D+00 Symmetry=b1 + MO Center= 6.3D-19, 5.0D-33, 1.0D-06, r^2= 9.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.563944 2 Cr px 18 -0.563943 1 Cr px 65 -0.259302 2 Cr px 12 0.259302 1 Cr px 68 0.233974 2 Cr px 15 -0.233973 1 Cr px - Vector 17 Occ=1.000000D+00 E=-1.654517D+00 Symmetry=b2 - MO Center= 2.2D-32, -4.2D-17, 9.4D-07, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.563944 2 Cr py 19 -0.563943 1 Cr py - 66 -0.259302 2 Cr py 13 0.259302 1 Cr py - 69 0.233974 2 Cr py 16 -0.233973 1 Cr py - Vector 18 Occ=1.000000D+00 E=-1.580160D+00 Symmetry=a1 - MO Center= -2.4D-16, -2.4D-16, 2.6D-07, r^2= 9.9D-01 + MO Center= -2.3D-16, -2.8D-16, 2.8D-07, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -0.585626 2 Cr pz 20 -0.585625 1 Cr pz - 67 0.267825 2 Cr pz 14 0.267825 1 Cr pz - 70 -0.244040 2 Cr pz 17 -0.244040 1 Cr pz + 73 0.585626 2 Cr pz 20 0.585625 1 Cr pz + 67 -0.267825 2 Cr pz 14 -0.267825 1 Cr pz + 70 0.244040 2 Cr pz 17 0.244040 1 Cr pz Vector 19 Occ=1.000000D+00 E=-2.346148D-01 Symmetry=b1 - MO Center= 1.1D-16, 7.0D-31, -3.3D-07, r^2= 1.2D+00 + MO Center= 2.3D-16, -3.2D-32, -3.6D-07, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.283814 1 Cr d 1 88 -0.283814 2 Cr d 1 @@ -10437,336 +10540,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 0.244769 1 Cr d 1 93 -0.244769 2 Cr d 1 Vector 20 Occ=1.000000D+00 E=-2.346148D-01 Symmetry=b2 - MO Center= -8.7D-31, 4.6D-16, -3.3D-07, r^2= 1.2D+00 + MO Center= -3.1D-32, 2.3D-16, -3.6D-07, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.283814 1 Cr d -1 86 -0.283814 2 Cr d -1 - 28 0.270436 1 Cr d -1 81 -0.270436 2 Cr d -1 - 38 0.244769 1 Cr d -1 91 -0.244769 2 Cr d -1 + 33 -0.283814 1 Cr d -1 86 0.283814 2 Cr d -1 + 28 -0.270436 1 Cr d -1 81 0.270436 2 Cr d -1 + 38 -0.244769 1 Cr d -1 91 0.244769 2 Cr d -1 Vector 21 Occ=1.000000D+00 E=-2.260574D-01 Symmetry=a1 - MO Center= -2.2D-15, -2.0D-16, -3.6D-07, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.285487 1 Cr d 0 87 0.285487 2 Cr d 0 - 29 0.267047 1 Cr d 0 82 0.267047 2 Cr d 0 - 39 0.217114 1 Cr d 0 92 0.217114 2 Cr d 0 - 60 -0.182643 2 Cr s 7 -0.182643 1 Cr s - - Vector 22 Occ=1.000000D+00 E=-1.586548D-01 Symmetry=a1 - MO Center= -3.6D-15, -9.9D-15, -7.9D-07, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 0.275672 1 Cr d 2 89 0.275671 2 Cr d 2 - 31 0.270549 1 Cr d 2 84 0.270549 2 Cr d 2 - 41 0.257863 1 Cr d 2 94 0.257862 2 Cr d 2 - - Vector 23 Occ=1.000000D+00 E=-1.586547D-01 Symmetry=a2 - MO Center= 5.8D-15, -4.9D-17, -7.9D-07, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.275672 1 Cr d -2 85 0.275671 2 Cr d -2 - 27 0.270549 1 Cr d -2 80 0.270549 2 Cr d -2 - 37 0.257863 1 Cr d -2 90 0.257863 2 Cr d -2 - - Vector 24 Occ=1.000000D+00 E=-1.549045D-01 Symmetry=a1 - MO Center= 7.3D-15, -6.3D-16, -2.8D-06, r^2= 4.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.313234 1 Cr s 60 0.313232 2 Cr s - 8 0.288908 1 Cr s 61 0.288907 2 Cr s - 6 -0.262675 1 Cr s 59 -0.262675 2 Cr s - 5 -0.193779 1 Cr s 58 -0.193778 2 Cr s - - Vector 25 Occ=0.000000D+00 E=-8.211762D-02 Symmetry=a1 - MO Center= -5.0D-14, 2.2D-14, 1.5D-06, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 1.429093 2 Cr s 8 -1.429093 1 Cr s - 60 0.656629 2 Cr s 7 -0.656629 1 Cr s - 59 -0.178115 2 Cr s 6 0.178115 1 Cr s - - Vector 26 Occ=0.000000D+00 E=-8.074474D-02 Symmetry=a1 - MO Center= -3.2D-15, 3.3D-15, 7.7D-07, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.309416 2 Cr d 2 36 -0.309416 1 Cr d 2 - 84 0.304984 2 Cr d 2 31 -0.304984 1 Cr d 2 - 94 0.272859 2 Cr d 2 41 -0.272859 1 Cr d 2 - 99 0.167802 2 Cr d 2 46 -0.167802 1 Cr d 2 - - Vector 27 Occ=0.000000D+00 E=-8.074465D-02 Symmetry=a2 - MO Center= -1.2D-15, 6.2D-16, 7.7D-07, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 85 0.309416 2 Cr d -2 32 -0.309416 1 Cr d -2 - 80 0.304984 2 Cr d -2 27 -0.304984 1 Cr d -2 - 90 0.272859 2 Cr d -2 37 -0.272859 1 Cr d -2 - 95 0.167802 2 Cr d -2 42 -0.167802 1 Cr d -2 - - Vector 28 Occ=0.000000D+00 E=-4.677895D-02 Symmetry=b1 - MO Center= -2.1D-15, -3.0D-16, -1.1D-05, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -0.472996 1 Cr px 77 -0.472991 2 Cr px - - Vector 29 Occ=0.000000D+00 E=-4.677895D-02 Symmetry=b2 - MO Center= -6.0D-15, 1.0D-14, -1.1D-05, r^2= 6.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.472996 1 Cr py 78 0.472991 2 Cr py - - Vector 30 Occ=0.000000D+00 E=-4.089532D-02 Symmetry=b2 - MO Center= 1.2D-15, -2.1D-14, 1.1D-05, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 78 0.361511 2 Cr py 25 -0.361505 1 Cr py - 81 0.259900 2 Cr d -1 28 0.259899 1 Cr d -1 - 86 0.259311 2 Cr d -1 33 0.259311 1 Cr d -1 - 91 0.251839 2 Cr d -1 38 0.251839 1 Cr d -1 - - Vector 31 Occ=0.000000D+00 E=-4.089532D-02 Symmetry=b1 - MO Center= -6.4D-15, 2.5D-16, 1.1D-05, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 77 -0.361511 2 Cr px 24 0.361505 1 Cr px - 83 0.259900 2 Cr d 1 30 0.259899 1 Cr d 1 - 88 0.259311 2 Cr d 1 35 0.259311 1 Cr d 1 - 93 0.251839 2 Cr d 1 40 0.251839 1 Cr d 1 - - Vector 32 Occ=0.000000D+00 E=-5.113334D-03 Symmetry=a1 - MO Center= 2.7D-15, -4.7D-16, -5.2D-08, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.838538 1 Cr s 61 -0.838538 2 Cr s - 60 -0.367996 2 Cr s 7 0.367996 1 Cr s - 44 0.314804 1 Cr d 0 97 -0.314804 2 Cr d 0 - 79 0.296638 2 Cr pz 26 0.296638 1 Cr pz - 92 -0.283231 2 Cr d 0 39 0.283231 1 Cr d 0 - - Vector 33 Occ=0.000000D+00 E= 3.702171D-02 Symmetry=a1 - MO Center= 1.4D-17, -1.7D-17, 9.1D-07, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 1.083960 1 Cr pz 79 -1.083960 2 Cr pz - 61 -0.201852 2 Cr s 8 -0.201851 1 Cr s - 6 -0.160262 1 Cr s 59 -0.160262 2 Cr s - - Vector 34 Occ=0.000000D+00 E= 6.475058D-02 Symmetry=a1 - MO Center= 1.5D-27, -1.1D-28, -4.7D-06, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -9.852211 1 Cr s 61 9.852204 2 Cr s - 26 -4.189966 1 Cr pz 79 -4.189961 2 Cr pz - 60 3.028300 2 Cr s 7 -3.028291 1 Cr s - 23 -0.760781 1 Cr pz 76 -0.760781 2 Cr pz - 44 -0.473901 1 Cr d 0 97 0.473899 2 Cr d 0 - - Vector 35 Occ=0.000000D+00 E= 7.593587D-02 Symmetry=b1 - MO Center= 5.6D-14, -1.0D-15, -2.4D-08, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 77 2.354769 2 Cr px 24 -2.354769 1 Cr px - 98 0.569910 2 Cr d 1 45 0.569909 1 Cr d 1 - 35 0.188999 1 Cr d 1 88 0.188999 2 Cr d 1 - 30 0.183794 1 Cr d 1 83 0.183794 2 Cr d 1 - - Vector 36 Occ=0.000000D+00 E= 7.593587D-02 Symmetry=b2 - MO Center= -2.7D-16, -4.3D-15, -2.4D-08, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 78 -2.354769 2 Cr py 25 2.354769 1 Cr py - 96 0.569910 2 Cr d -1 43 0.569909 1 Cr d -1 - 33 0.188999 1 Cr d -1 86 0.188999 2 Cr d -1 - 28 0.183794 1 Cr d -1 81 0.183794 2 Cr d -1 - - Vector 37 Occ=0.000000D+00 E= 7.811370D-02 Symmetry=a1 - MO Center= -1.2D-29, 3.5D-30, 4.4D-06, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.270633 1 Cr s 60 2.270618 2 Cr s - 61 -1.511104 2 Cr s 8 -1.511059 1 Cr s - 79 1.350056 2 Cr pz 26 -1.350036 1 Cr pz - 97 -0.549611 2 Cr d 0 44 -0.549608 1 Cr d 0 - 59 -0.266056 2 Cr s 6 -0.266056 1 Cr s - - Vector 38 Occ=0.000000D+00 E= 1.649779D-01 Symmetry=a1 - MO Center= -2.8D-15, 1.8D-15, -1.0D-06, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 -0.571746 1 Cr d 2 99 -0.571745 2 Cr d 2 - 41 0.166117 1 Cr d 2 94 0.166117 2 Cr d 2 - - Vector 39 Occ=0.000000D+00 E= 1.649779D-01 Symmetry=a2 - MO Center= 3.3D-15, 4.2D-16, -1.0D-06, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 -0.571746 1 Cr d -2 95 -0.571745 2 Cr d -2 - 37 0.166117 1 Cr d -2 90 0.166117 2 Cr d -2 - - Vector 40 Occ=0.000000D+00 E= 2.158869D-01 Symmetry=b2 - MO Center= -1.6D-16, 1.2D-16, 8.7D-08, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.810425 1 Cr d -1 96 -0.810423 2 Cr d -1 - 78 -0.302352 2 Cr py 25 -0.302348 1 Cr py - - Vector 41 Occ=0.000000D+00 E= 2.158869D-01 Symmetry=b1 - MO Center= 2.2D-16, 4.0D-16, 8.7D-08, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 0.810425 1 Cr d 1 98 -0.810423 2 Cr d 1 - 77 0.302352 2 Cr px 24 0.302348 1 Cr px - - Vector 42 Occ=0.000000D+00 E= 2.376352D-01 Symmetry=a1 - MO Center= 1.6D-15, 3.3D-15, -2.7D-07, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 1.321839 2 Cr s 7 -1.321836 1 Cr s - 44 -0.985304 1 Cr d 0 97 0.985302 2 Cr d 0 - 61 -0.882192 2 Cr s 8 0.882190 1 Cr s - 76 -0.559820 2 Cr pz 23 -0.559820 1 Cr pz - 79 0.239996 2 Cr pz 26 0.239993 1 Cr pz - - Vector 43 Occ=0.000000D+00 E= 2.459181D-01 Symmetry=a1 - MO Center= 1.5D-15, 6.7D-16, 1.0D-06, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 1.239588 2 Cr d 2 46 -1.239588 1 Cr d 2 - - Vector 44 Occ=0.000000D+00 E= 2.459181D-01 Symmetry=a2 - MO Center= 1.3D-15, 1.6D-15, 1.0D-06, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 -1.239588 2 Cr d -2 42 1.239588 1 Cr d -2 - - Vector 45 Occ=0.000000D+00 E= 2.769244D-01 Symmetry=b1 - MO Center= -3.0D-15, -1.4D-15, -3.2D-06, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -4.134240 1 Cr px 77 4.134238 2 Cr px - 45 2.175715 1 Cr d 1 98 2.175714 2 Cr d 1 - 93 -0.173826 2 Cr d 1 40 -0.173826 1 Cr d 1 - - Vector 46 Occ=0.000000D+00 E= 2.769244D-01 Symmetry=b2 - MO Center= -1.0D-15, -3.8D-15, -3.2D-06, r^2= 9.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 4.134240 1 Cr py 78 -4.134238 2 Cr py - 43 2.175715 1 Cr d -1 96 2.175714 2 Cr d -1 - 91 -0.173826 2 Cr d -1 38 -0.173826 1 Cr d -1 - - Vector 47 Occ=0.000000D+00 E= 2.958773D-01 Symmetry=a1 - MO Center= 3.1D-14, 3.2D-14, -7.1D-06, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 -3.674426 1 Cr pz 79 3.674365 2 Cr pz - 60 2.974906 2 Cr s 7 2.974819 1 Cr s - 44 -2.212722 1 Cr d 0 97 -2.212711 2 Cr d 0 - 8 -1.467664 1 Cr s 61 -1.467569 2 Cr s - 76 -0.598396 2 Cr pz 23 0.598382 1 Cr pz - - Vector 48 Occ=0.000000D+00 E= 2.993777D-01 Symmetry=b2 - MO Center= -3.2D-15, -3.3D-14, 3.4D-06, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.040070 1 Cr py 75 1.040070 2 Cr py - 78 -0.556499 2 Cr py 25 -0.556483 1 Cr py - 96 0.435681 2 Cr d -1 43 -0.435672 1 Cr d -1 - 72 -0.317673 2 Cr py 19 -0.317672 1 Cr py - - Vector 49 Occ=0.000000D+00 E= 2.993777D-01 Symmetry=b1 - MO Center= -2.9D-14, -6.5D-16, 3.4D-06, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -1.040070 1 Cr px 74 -1.040070 2 Cr px - 77 0.556499 2 Cr px 24 0.556483 1 Cr px - 98 0.435681 2 Cr d 1 45 -0.435672 1 Cr d 1 - 71 0.317673 2 Cr px 18 0.317672 1 Cr px - - Vector 50 Occ=0.000000D+00 E= 3.095875D-01 Symmetry=a1 - MO Center= 8.4D-30, 1.2D-29, 7.8D-06, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 -12.394042 2 Cr s 8 12.394031 1 Cr s - 7 11.913911 1 Cr s 60 -11.913889 2 Cr s - 79 8.007898 2 Cr pz 26 8.007871 1 Cr pz - 23 1.963875 1 Cr pz 76 1.963871 2 Cr pz - 97 -1.618065 2 Cr d 0 44 1.618048 1 Cr d 0 - - Vector 51 Occ=0.000000D+00 E= 3.953278D-01 Symmetry=a1 - MO Center= -4.1D-16, -4.1D-16, 5.6D-07, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 1.751063 2 Cr s 7 1.751057 1 Cr s - 44 -1.422574 1 Cr d 0 97 -1.422574 2 Cr d 0 - 26 -1.239212 1 Cr pz 79 1.239208 2 Cr pz - 8 -1.017979 1 Cr s 61 -1.017975 2 Cr s - 23 -0.845132 1 Cr pz 76 0.845131 2 Cr pz - - Vector 52 Occ=0.000000D+00 E= 5.304236D-01 Symmetry=b1 - MO Center= 4.2D-17, -2.6D-16, 2.8D-07, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -2.278557 1 Cr px 77 2.278557 2 Cr px - 98 1.990479 2 Cr d 1 45 1.990479 1 Cr d 1 - 74 1.951361 2 Cr px 21 -1.951361 1 Cr px - 71 -0.364194 2 Cr px 18 0.364194 1 Cr px - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 15 Occ=1.000000D+00 E=-1.697315D+00 Symmetry=b2 - MO Center= 5.6D-32, -3.0D-16, -9.6D-07, r^2= 9.4D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.550150 1 Cr py 72 0.550149 2 Cr py - 13 -0.252890 1 Cr py 66 -0.252890 2 Cr py - 16 0.226430 1 Cr py 69 0.226430 2 Cr py - - Vector 16 Occ=1.000000D+00 E=-1.654517D+00 Symmetry=b1 - MO Center= -8.7D-16, 1.9D-31, 9.4D-07, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.563944 2 Cr px 18 -0.563943 1 Cr px - 65 -0.259302 2 Cr px 12 0.259302 1 Cr px - 68 0.233974 2 Cr px 15 -0.233973 1 Cr px - - Vector 17 Occ=1.000000D+00 E=-1.654517D+00 Symmetry=b2 - MO Center= 4.6D-32, -2.5D-16, 9.4D-07, r^2= 9.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.563944 2 Cr py 19 -0.563943 1 Cr py - 66 -0.259302 2 Cr py 13 0.259302 1 Cr py - 69 0.233974 2 Cr py 16 -0.233973 1 Cr py - - Vector 18 Occ=1.000000D+00 E=-1.580160D+00 Symmetry=a1 - MO Center= -2.4D-16, -2.4D-16, 2.6D-07, r^2= 9.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 -0.585626 2 Cr pz 20 -0.585625 1 Cr pz - 67 0.267825 2 Cr pz 14 0.267825 1 Cr pz - 70 -0.244040 2 Cr pz 17 -0.244040 1 Cr pz - - Vector 19 Occ=1.000000D+00 E=-2.346148D-01 Symmetry=b2 - MO Center= -3.6D-32, 2.2D-16, -3.3D-07, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.283814 1 Cr d -1 86 -0.283814 2 Cr d -1 - 28 0.270436 1 Cr d -1 81 -0.270436 2 Cr d -1 - 38 0.244769 1 Cr d -1 91 -0.244769 2 Cr d -1 - - Vector 20 Occ=1.000000D+00 E=-2.346148D-01 Symmetry=b1 - MO Center= 1.7D-16, -1.3D-33, -3.3D-07, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 -0.283814 1 Cr d 1 88 0.283814 2 Cr d 1 - 30 -0.270436 1 Cr d 1 83 0.270436 2 Cr d 1 - 40 -0.244769 1 Cr d 1 93 0.244769 2 Cr d 1 - - Vector 21 Occ=1.000000D+00 E=-2.260574D-01 Symmetry=a1 - MO Center= 2.5D-16, 2.5D-15, -3.6D-07, r^2= 1.6D+00 + MO Center= -2.9D-16, -3.8D-16, -3.8D-07, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -0.285487 1 Cr d 0 87 -0.285487 2 Cr d 0 @@ -10775,7 +10557,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 60 0.182643 2 Cr s 7 0.182643 1 Cr s Vector 22 Occ=1.000000D+00 E=-1.586548D-01 Symmetry=a1 - MO Center= 2.1D-17, 1.7D-16, -7.9D-07, r^2= 1.5D+00 + MO Center= -4.7D-16, -2.9D-16, -8.5D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.275672 1 Cr d 2 89 0.275671 2 Cr d 2 @@ -10783,32 +10565,32 @@ File balance: exchanges= 0 moved= 0 time= 0.0 41 0.257863 1 Cr d 2 94 0.257862 2 Cr d 2 Vector 23 Occ=1.000000D+00 E=-1.586547D-01 Symmetry=a2 - MO Center= -6.9D-17, 3.6D-17, -7.9D-07, r^2= 1.5D+00 + MO Center= -1.6D-16, -1.2D-16, -8.5D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -0.275672 1 Cr d -2 85 -0.275671 2 Cr d -2 - 27 -0.270549 1 Cr d -2 80 -0.270549 2 Cr d -2 - 37 -0.257863 1 Cr d -2 90 -0.257863 2 Cr d -2 + 32 0.275672 1 Cr d -2 85 0.275671 2 Cr d -2 + 27 0.270549 1 Cr d -2 80 0.270549 2 Cr d -2 + 37 0.257863 1 Cr d -2 90 0.257863 2 Cr d -2 Vector 24 Occ=1.000000D+00 E=-1.549045D-01 Symmetry=a1 - MO Center= -1.3D-15, -2.4D-15, -2.8D-06, r^2= 4.5D+00 + MO Center= 2.9D-16, 1.5D-16, -3.0D-06, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.313234 1 Cr s 60 0.313232 2 Cr s - 8 0.288908 1 Cr s 61 0.288907 2 Cr s - 6 -0.262675 1 Cr s 59 -0.262675 2 Cr s - 5 -0.193779 1 Cr s 58 -0.193778 2 Cr s + 7 -0.313234 1 Cr s 60 -0.313232 2 Cr s + 8 -0.288908 1 Cr s 61 -0.288907 2 Cr s + 6 0.262675 1 Cr s 59 0.262675 2 Cr s + 5 0.193779 1 Cr s 58 0.193778 2 Cr s - Vector 25 Occ=0.000000D+00 E=-8.211762D-02 Symmetry=a1 - MO Center= -7.0D-15, 1.7D-15, 1.5D-06, r^2= 7.5D+00 + Vector 25 Occ=0.000000D+00 E=-8.211761D-02 Symmetry=a1 + MO Center= 1.8D-29, 2.0D-29, 1.6D-06, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 1.429093 2 Cr s 8 -1.429093 1 Cr s - 60 0.656629 2 Cr s 7 -0.656629 1 Cr s - 59 -0.178115 2 Cr s 6 0.178115 1 Cr s + 61 -1.429094 2 Cr s 8 1.429093 1 Cr s + 60 -0.656629 2 Cr s 7 0.656629 1 Cr s + 59 0.178115 2 Cr s 6 -0.178115 1 Cr s - Vector 26 Occ=0.000000D+00 E=-8.074474D-02 Symmetry=a1 - MO Center= 4.4D-15, 3.1D-15, 7.7D-07, r^2= 1.4D+00 + Vector 26 Occ=0.000000D+00 E=-8.074473D-02 Symmetry=a1 + MO Center= -5.2D-17, -5.3D-17, 8.2D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 0.309416 2 Cr d 2 36 -0.309416 1 Cr d 2 @@ -10816,8 +10598,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 94 0.272859 2 Cr d 2 41 -0.272859 1 Cr d 2 99 0.167802 2 Cr d 2 46 -0.167802 1 Cr d 2 - Vector 27 Occ=0.000000D+00 E=-8.074465D-02 Symmetry=a2 - MO Center= -1.2D-15, 4.9D-15, 7.7D-07, r^2= 1.4D+00 + Vector 27 Occ=0.000000D+00 E=-8.074464D-02 Symmetry=a2 + MO Center= 2.9D-16, -7.0D-16, 8.2D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 -0.309416 2 Cr d -2 32 0.309416 1 Cr d -2 @@ -10825,20 +10607,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 90 -0.272859 2 Cr d -2 37 0.272859 1 Cr d -2 95 -0.167802 2 Cr d -2 42 0.167802 1 Cr d -2 - Vector 28 Occ=0.000000D+00 E=-4.677895D-02 Symmetry=b2 - MO Center= 6.5D-17, -5.1D-16, -1.1D-05, r^2= 6.0D+00 + Vector 28 Occ=0.000000D+00 E=-4.677894D-02 Symmetry=b2 + MO Center= -2.5D-16, -2.9D-16, -1.2D-05, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -0.472996 1 Cr py 78 -0.472991 2 Cr py + 25 -0.472996 1 Cr py 78 -0.472990 2 Cr py - Vector 29 Occ=0.000000D+00 E=-4.677895D-02 Symmetry=b1 - MO Center= 7.0D-16, -3.9D-17, -1.1D-05, r^2= 6.0D+00 + Vector 29 Occ=0.000000D+00 E=-4.677894D-02 Symmetry=b1 + MO Center= -1.2D-16, -6.4D-17, -1.2D-05, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.472996 1 Cr px 77 0.472991 2 Cr px + 24 0.472996 1 Cr px 77 0.472990 2 Cr px - Vector 30 Occ=0.000000D+00 E=-4.089532D-02 Symmetry=b1 - MO Center= 1.7D-15, -4.4D-15, 1.1D-05, r^2= 3.1D+00 + Vector 30 Occ=0.000000D+00 E=-4.089530D-02 Symmetry=b1 + MO Center= -6.2D-17, 1.1D-15, 1.1D-05, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 -0.361511 2 Cr px 24 0.361505 1 Cr px @@ -10846,17 +10628,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 88 0.259311 2 Cr d 1 35 0.259311 1 Cr d 1 93 0.251839 2 Cr d 1 40 0.251839 1 Cr d 1 - Vector 31 Occ=0.000000D+00 E=-4.089532D-02 Symmetry=b2 - MO Center= 1.1D-15, -1.2D-16, 1.1D-05, r^2= 3.1D+00 + Vector 31 Occ=0.000000D+00 E=-4.089530D-02 Symmetry=b2 + MO Center= -3.2D-16, -1.8D-16, 1.1D-05, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.361511 2 Cr py 25 -0.361505 1 Cr py - 81 0.259900 2 Cr d -1 28 0.259899 1 Cr d -1 - 86 0.259311 2 Cr d -1 33 0.259311 1 Cr d -1 - 91 0.251839 2 Cr d -1 38 0.251839 1 Cr d -1 + 78 -0.361511 2 Cr py 25 0.361505 1 Cr py + 81 -0.259900 2 Cr d -1 28 -0.259899 1 Cr d -1 + 86 -0.259311 2 Cr d -1 33 -0.259311 1 Cr d -1 + 91 -0.251839 2 Cr d -1 38 -0.251839 1 Cr d -1 - Vector 32 Occ=0.000000D+00 E=-5.113334D-03 Symmetry=a1 - MO Center= -1.8D-16, 1.4D-16, -5.2D-08, r^2= 2.5D+00 + Vector 32 Occ=0.000000D+00 E=-5.113320D-03 Symmetry=a1 + MO Center= -1.1D-16, -2.4D-16, -5.7D-08, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.838538 1 Cr s 61 -0.838538 2 Cr s @@ -10865,130 +10647,139 @@ File balance: exchanges= 0 moved= 0 time= 0.0 79 0.296638 2 Cr pz 26 0.296638 1 Cr pz 92 -0.283231 2 Cr d 0 39 0.283231 1 Cr d 0 - Vector 33 Occ=0.000000D+00 E= 3.702171D-02 Symmetry=a1 - MO Center= 1.9D-30, 7.7D-30, 9.1D-07, r^2= 8.6D+00 + Vector 33 Occ=0.000000D+00 E= 3.702172D-02 Symmetry=a1 + MO Center= 1.8D-30, 2.3D-30, 9.8D-07, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -1.083960 1 Cr pz 79 1.083960 2 Cr pz - 61 0.201852 2 Cr s 8 0.201851 1 Cr s - 6 0.160262 1 Cr s 59 0.160262 2 Cr s + 26 1.083960 1 Cr pz 79 -1.083960 2 Cr pz + 61 -0.201852 2 Cr s 8 -0.201851 1 Cr s + 6 -0.160262 1 Cr s 59 -0.160262 2 Cr s - Vector 34 Occ=0.000000D+00 E= 6.475058D-02 Symmetry=a1 - MO Center= -1.2D-15, -1.6D-16, -4.7D-06, r^2= 1.9D+01 + Vector 34 Occ=0.000000D+00 E= 6.475059D-02 Symmetry=a1 + MO Center= 4.1D-15, 4.2D-15, -5.1D-06, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -9.852211 1 Cr s 61 9.852204 2 Cr s 26 -4.189966 1 Cr pz 79 -4.189961 2 Cr pz - 60 3.028300 2 Cr s 7 -3.028291 1 Cr s + 60 3.028301 2 Cr s 7 -3.028291 1 Cr s 23 -0.760781 1 Cr pz 76 -0.760781 2 Cr pz 44 -0.473901 1 Cr d 0 97 0.473899 2 Cr d 0 - Vector 35 Occ=0.000000D+00 E= 7.593587D-02 Symmetry=b1 - MO Center= 1.9D-15, -7.7D-16, -2.4D-08, r^2= 8.6D+00 + Vector 35 Occ=0.000000D+00 E= 7.593587D-02 Symmetry=b2 + MO Center= -1.4D-16, -6.0D-15, -2.5D-08, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 2.354769 2 Cr px 24 -2.354769 1 Cr px - 98 0.569910 2 Cr d 1 45 0.569909 1 Cr d 1 - 35 0.188999 1 Cr d 1 88 0.188999 2 Cr d 1 - 30 0.183794 1 Cr d 1 83 0.183794 2 Cr d 1 + 78 -2.354769 2 Cr py 25 2.354769 1 Cr py + 96 0.569910 2 Cr d -1 43 0.569909 1 Cr d -1 + 33 0.188999 1 Cr d -1 86 0.188999 2 Cr d -1 + 28 0.183794 1 Cr d -1 81 0.183794 2 Cr d -1 - Vector 36 Occ=0.000000D+00 E= 7.593587D-02 Symmetry=b2 - MO Center= 2.1D-16, -5.0D-15, -2.4D-08, r^2= 8.6D+00 + Vector 36 Occ=0.000000D+00 E= 7.593587D-02 Symmetry=b1 + MO Center= -5.7D-15, -6.6D-16, -2.5D-08, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 2.354769 2 Cr py 25 -2.354769 1 Cr py - 96 -0.569910 2 Cr d -1 43 -0.569909 1 Cr d -1 - 33 -0.188999 1 Cr d -1 86 -0.188999 2 Cr d -1 - 28 -0.183794 1 Cr d -1 81 -0.183794 2 Cr d -1 + 77 -2.354769 2 Cr px 24 2.354769 1 Cr px + 98 -0.569910 2 Cr d 1 45 -0.569909 1 Cr d 1 + 35 -0.188999 1 Cr d 1 88 -0.188999 2 Cr d 1 + 30 -0.183794 1 Cr d 1 83 -0.183794 2 Cr d 1 Vector 37 Occ=0.000000D+00 E= 7.811370D-02 Symmetry=a1 - MO Center= -1.0D-30, 8.7D-31, 4.4D-06, r^2= 1.0D+01 + MO Center= -9.0D-32, -1.7D-30, 4.8D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.270633 1 Cr s 60 2.270618 2 Cr s - 61 -1.511104 2 Cr s 8 -1.511059 1 Cr s - 79 1.350056 2 Cr pz 26 -1.350036 1 Cr pz + 7 2.270634 1 Cr s 60 2.270618 2 Cr s + 61 -1.511105 2 Cr s 8 -1.511057 1 Cr s + 79 1.350057 2 Cr pz 26 -1.350036 1 Cr pz 97 -0.549611 2 Cr d 0 44 -0.549608 1 Cr d 0 59 -0.266056 2 Cr s 6 -0.266056 1 Cr s Vector 38 Occ=0.000000D+00 E= 1.649779D-01 Symmetry=a1 - MO Center= -1.5D-15, -3.7D-15, -1.0D-06, r^2= 5.7D+00 + MO Center= -1.1D-16, 8.6D-17, -1.1D-06, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 0.571746 1 Cr d 2 99 0.571745 2 Cr d 2 - 41 -0.166117 1 Cr d 2 94 -0.166117 2 Cr d 2 + 46 -0.571746 1 Cr d 2 99 -0.571745 2 Cr d 2 + 41 0.166117 1 Cr d 2 94 0.166117 2 Cr d 2 Vector 39 Occ=0.000000D+00 E= 1.649779D-01 Symmetry=a2 - MO Center= 6.6D-16, -4.3D-15, -1.0D-06, r^2= 5.7D+00 + MO Center= 2.2D-15, 1.1D-15, -1.1D-06, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.571746 1 Cr d -2 95 0.571745 2 Cr d -2 37 -0.166117 1 Cr d -2 90 -0.166117 2 Cr d -2 Vector 40 Occ=0.000000D+00 E= 2.158869D-01 Symmetry=b1 - MO Center= -1.3D-16, -7.3D-16, 8.7D-08, r^2= 7.2D+00 + MO Center= 6.5D-17, 2.3D-16, 9.3D-08, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 -0.810425 1 Cr d 1 98 0.810423 2 Cr d 1 - 77 -0.302352 2 Cr px 24 -0.302348 1 Cr px + 77 -0.302352 2 Cr px 24 -0.302347 1 Cr px Vector 41 Occ=0.000000D+00 E= 2.158869D-01 Symmetry=b2 - MO Center= -8.6D-16, -1.0D-16, 8.7D-08, r^2= 7.2D+00 + MO Center= -4.8D-16, -7.1D-17, 9.3D-08, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.810425 1 Cr d -1 96 -0.810423 2 Cr d -1 - 78 -0.302352 2 Cr py 25 -0.302348 1 Cr py + 78 -0.302352 2 Cr py 25 -0.302347 1 Cr py - Vector 42 Occ=0.000000D+00 E= 2.376352D-01 Symmetry=a1 - MO Center= 1.0D-15, 1.2D-15, -2.7D-07, r^2= 7.3D+00 + Vector 42 Occ=0.000000D+00 E= 2.376353D-01 Symmetry=a1 + MO Center= 2.1D-15, 1.9D-15, -2.9D-07, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -1.321839 2 Cr s 7 1.321836 1 Cr s - 44 0.985304 1 Cr d 0 97 -0.985302 2 Cr d 0 - 61 0.882192 2 Cr s 8 -0.882190 1 Cr s - 76 0.559820 2 Cr pz 23 0.559820 1 Cr pz - 79 -0.239996 2 Cr pz 26 -0.239993 1 Cr pz + 60 1.321839 2 Cr s 7 -1.321836 1 Cr s + 44 -0.985304 1 Cr d 0 97 0.985302 2 Cr d 0 + 61 -0.882192 2 Cr s 8 0.882190 1 Cr s + 76 -0.559820 2 Cr pz 23 -0.559820 1 Cr pz + 79 0.239996 2 Cr pz 26 0.239992 1 Cr pz Vector 43 Occ=0.000000D+00 E= 2.459181D-01 Symmetry=a1 - MO Center= 1.4D-15, 1.8D-15, 1.0D-06, r^2= 7.3D+00 + MO Center= 8.4D-16, -1.4D-15, 1.1D-06, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 1.239588 2 Cr d 2 46 -1.239588 1 Cr d 2 + 99 -1.239589 2 Cr d 2 46 1.239588 1 Cr d 2 Vector 44 Occ=0.000000D+00 E= 2.459181D-01 Symmetry=a2 - MO Center= -2.2D-15, 2.4D-15, 1.0D-06, r^2= 7.3D+00 + MO Center= 2.6D-15, 1.8D-15, 1.1D-06, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 1.239588 2 Cr d -2 42 -1.239588 1 Cr d -2 + 95 -1.239589 2 Cr d -2 42 1.239588 1 Cr d -2 Vector 45 Occ=0.000000D+00 E= 2.769244D-01 Symmetry=b2 - MO Center= 2.1D-15, -3.0D-15, -3.2D-06, r^2= 9.4D+00 + MO Center= -2.3D-15, 1.3D-15, -3.5D-06, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.134240 1 Cr py 78 -4.134238 2 Cr py + 25 4.134240 1 Cr py 78 -4.134237 2 Cr py 43 2.175715 1 Cr d -1 96 2.175714 2 Cr d -1 91 -0.173826 2 Cr d -1 38 -0.173826 1 Cr d -1 Vector 46 Occ=0.000000D+00 E= 2.769244D-01 Symmetry=b1 - MO Center= -2.4D-15, -2.3D-15, -3.2D-06, r^2= 9.4D+00 + MO Center= -1.2D-15, -1.7D-15, -3.5D-06, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 4.134240 1 Cr px 77 -4.134238 2 Cr px + 24 4.134240 1 Cr px 77 -4.134237 2 Cr px 45 -2.175715 1 Cr d 1 98 -2.175714 2 Cr d 1 93 0.173826 2 Cr d 1 40 0.173826 1 Cr d 1 Vector 47 Occ=0.000000D+00 E= 2.958773D-01 Symmetry=a1 - MO Center= 3.1D-14, 3.1D-14, -7.1D-06, r^2= 9.5D+00 + MO Center= 3.1D-14, 3.1D-14, -7.7D-06, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -3.674426 1 Cr pz 79 3.674365 2 Cr pz - 60 2.974906 2 Cr s 7 2.974819 1 Cr s - 44 -2.212722 1 Cr d 0 97 -2.212711 2 Cr d 0 - 8 -1.467664 1 Cr s 61 -1.467569 2 Cr s - 76 -0.598396 2 Cr pz 23 0.598382 1 Cr pz + 26 3.674428 1 Cr pz 79 -3.674363 2 Cr pz + 60 -2.974909 2 Cr s 7 -2.974815 1 Cr s + 44 2.212722 1 Cr d 0 97 2.212710 2 Cr d 0 + 8 1.467668 1 Cr s 61 1.467565 2 Cr s + 76 0.598397 2 Cr pz 23 -0.598382 1 Cr pz - Vector 48 Occ=0.000000D+00 E= 2.993777D-01 Symmetry=b2 - MO Center= 2.1D-16, -2.7D-14, 3.4D-06, r^2= 5.5D+00 + Vector 48 Occ=0.000000D+00 E= 2.993777D-01 Symmetry=b1 + MO Center= -3.1D-14, -1.3D-15, 3.7D-06, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.040070 1 Cr px 74 1.040070 2 Cr px + 77 -0.556499 2 Cr px 24 -0.556483 1 Cr px + 98 -0.435681 2 Cr d 1 45 0.435672 1 Cr d 1 + 71 -0.317673 2 Cr px 18 -0.317672 1 Cr px + + Vector 49 Occ=0.000000D+00 E= 2.993777D-01 Symmetry=b2 + MO Center= -1.6D-15, -3.1D-14, 3.7D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 -1.040070 1 Cr py 75 -1.040070 2 Cr py @@ -10996,37 +10787,357 @@ File balance: exchanges= 0 moved= 0 time= 0.0 96 -0.435681 2 Cr d -1 43 0.435672 1 Cr d -1 72 0.317673 2 Cr py 19 0.317672 1 Cr py - Vector 49 Occ=0.000000D+00 E= 2.993777D-01 Symmetry=b1 - MO Center= -2.9D-14, 5.0D-15, 3.4D-06, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 -1.040070 1 Cr px 74 -1.040070 2 Cr px - 77 0.556499 2 Cr px 24 0.556483 1 Cr px - 98 0.435681 2 Cr d 1 45 -0.435672 1 Cr d 1 - 71 0.317673 2 Cr px 18 0.317672 1 Cr px - Vector 50 Occ=0.000000D+00 E= 3.095875D-01 Symmetry=a1 - MO Center= 2.6D-15, 2.6D-15, 7.8D-06, r^2= 1.3D+01 + MO Center= 1.9D-29, 1.6D-29, 8.4D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -12.394042 2 Cr s 8 12.394031 1 Cr s - 7 11.913911 1 Cr s 60 -11.913889 2 Cr s - 79 8.007898 2 Cr pz 26 8.007871 1 Cr pz - 23 1.963875 1 Cr pz 76 1.963871 2 Cr pz - 97 -1.618065 2 Cr d 0 44 1.618048 1 Cr d 0 + 61 12.394043 2 Cr s 8 -12.394031 1 Cr s + 7 -11.913912 1 Cr s 60 11.913888 2 Cr s + 79 -8.007899 2 Cr pz 26 -8.007870 1 Cr pz + 23 -1.963876 1 Cr pz 76 -1.963871 2 Cr pz + 97 1.618066 2 Cr d 0 44 -1.618047 1 Cr d 0 Vector 51 Occ=0.000000D+00 E= 3.953278D-01 Symmetry=a1 - MO Center= -4.1D-16, -4.1D-16, 5.6D-07, r^2= 5.2D+00 + MO Center= 8.1D-17, -5.3D-16, 6.0D-07, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -1.751063 2 Cr s 7 -1.751057 1 Cr s - 44 1.422574 1 Cr d 0 97 1.422574 2 Cr d 0 - 26 1.239212 1 Cr pz 79 -1.239208 2 Cr pz - 8 1.017979 1 Cr s 61 1.017975 2 Cr s - 23 0.845132 1 Cr pz 76 -0.845131 2 Cr pz + 60 1.751063 2 Cr s 7 1.751057 1 Cr s + 44 -1.422574 1 Cr d 0 97 -1.422574 2 Cr d 0 + 26 -1.239212 1 Cr pz 79 1.239208 2 Cr pz + 8 -1.017980 1 Cr s 61 -1.017975 2 Cr s + 23 -0.845132 1 Cr pz 76 0.845131 2 Cr pz + + Vector 52 Occ=0.000000D+00 E= 5.304236D-01 Symmetry=b2 + MO Center= -2.5D-16, 1.6D-17, 3.0D-07, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -2.278557 1 Cr py 78 2.278557 2 Cr py + 96 -1.990479 2 Cr d -1 43 -1.990479 1 Cr d -1 + 75 1.951361 2 Cr py 22 -1.951361 1 Cr py + 72 -0.364194 2 Cr py 19 0.364194 1 Cr py + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.697315D+00 Symmetry=b2 + MO Center= 2.1D-33, -5.4D-18, -1.0D-06, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.550150 1 Cr py 72 -0.550149 2 Cr py + 13 0.252890 1 Cr py 66 0.252890 2 Cr py + 16 -0.226430 1 Cr py 69 -0.226430 2 Cr py + + Vector 15 Occ=1.000000D+00 E=-1.697315D+00 Symmetry=b1 + MO Center= -5.4D-18, 5.6D-33, -1.0D-06, r^2= 9.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.550150 1 Cr px 71 0.550149 2 Cr px + 12 -0.252890 1 Cr px 65 -0.252890 2 Cr px + 15 0.226430 1 Cr px 68 0.226430 2 Cr px + + Vector 16 Occ=1.000000D+00 E=-1.654517D+00 Symmetry=b2 + MO Center= 6.9D-34, 6.3D-19, 1.0D-06, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 -0.563944 2 Cr py 19 0.563943 1 Cr py + 66 0.259302 2 Cr py 13 -0.259302 1 Cr py + 69 -0.233974 2 Cr py 16 0.233973 1 Cr py + + Vector 17 Occ=1.000000D+00 E=-1.654517D+00 Symmetry=b1 + MO Center= 6.3D-19, 4.6D-33, 1.0D-06, r^2= 9.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 -0.563944 2 Cr px 18 0.563943 1 Cr px + 65 0.259302 2 Cr px 12 -0.259302 1 Cr px + 68 -0.233974 2 Cr px 15 0.233973 1 Cr px + + Vector 18 Occ=1.000000D+00 E=-1.580160D+00 Symmetry=a1 + MO Center= -2.3D-16, -1.9D-16, 2.8D-07, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.585626 2 Cr pz 20 0.585625 1 Cr pz + 67 -0.267825 2 Cr pz 14 -0.267825 1 Cr pz + 70 0.244040 2 Cr pz 17 0.244040 1 Cr pz + + Vector 19 Occ=1.000000D+00 E=-2.346148D-01 Symmetry=b1 + MO Center= 2.3D-16, -2.6D-32, -3.6D-07, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.283814 1 Cr d 1 88 -0.283814 2 Cr d 1 + 30 0.270436 1 Cr d 1 83 -0.270436 2 Cr d 1 + 40 0.244769 1 Cr d 1 93 -0.244769 2 Cr d 1 + + Vector 20 Occ=1.000000D+00 E=-2.346148D-01 Symmetry=b2 + MO Center= -2.9D-32, 2.3D-16, -3.6D-07, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 -0.283814 1 Cr d -1 86 0.283814 2 Cr d -1 + 28 -0.270436 1 Cr d -1 81 0.270436 2 Cr d -1 + 38 -0.244769 1 Cr d -1 91 0.244769 2 Cr d -1 + + Vector 21 Occ=1.000000D+00 E=-2.260574D-01 Symmetry=a1 + MO Center= -3.9D-16, -3.6D-16, -3.8D-07, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -0.285487 1 Cr d 0 87 -0.285487 2 Cr d 0 + 29 -0.267047 1 Cr d 0 82 -0.267047 2 Cr d 0 + 39 -0.217114 1 Cr d 0 92 -0.217114 2 Cr d 0 + 60 0.182643 2 Cr s 7 0.182643 1 Cr s + + Vector 22 Occ=1.000000D+00 E=-1.586548D-01 Symmetry=a1 + MO Center= -9.9D-16, 4.2D-16, -8.5D-07, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.275672 1 Cr d 2 89 0.275671 2 Cr d 2 + 31 0.270549 1 Cr d 2 84 0.270549 2 Cr d 2 + 41 0.257863 1 Cr d 2 94 0.257862 2 Cr d 2 + + Vector 23 Occ=1.000000D+00 E=-1.586547D-01 Symmetry=a2 + MO Center= -1.5D-15, -1.6D-15, -8.5D-07, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -0.275672 1 Cr d -2 85 -0.275671 2 Cr d -2 + 27 -0.270549 1 Cr d -2 80 -0.270549 2 Cr d -2 + 37 -0.257863 1 Cr d -2 90 -0.257863 2 Cr d -2 + + Vector 24 Occ=1.000000D+00 E=-1.549045D-01 Symmetry=a1 + MO Center= 1.7D-16, 2.1D-16, -3.0D-06, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.313234 1 Cr s 60 -0.313232 2 Cr s + 8 -0.288908 1 Cr s 61 -0.288907 2 Cr s + 6 0.262675 1 Cr s 59 0.262675 2 Cr s + 5 0.193779 1 Cr s 58 0.193778 2 Cr s + + Vector 25 Occ=0.000000D+00 E=-8.211761D-02 Symmetry=a1 + MO Center= 1.7D-31, 1.8D-31, 1.6D-06, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 -1.429094 2 Cr s 8 1.429093 1 Cr s + 60 -0.656629 2 Cr s 7 0.656629 1 Cr s + 59 0.178115 2 Cr s 6 -0.178115 1 Cr s + + Vector 26 Occ=0.000000D+00 E=-8.074473D-02 Symmetry=a1 + MO Center= -1.5D-15, -1.6D-15, 8.2D-07, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.309416 2 Cr d 2 36 -0.309416 1 Cr d 2 + 84 0.304984 2 Cr d 2 31 -0.304984 1 Cr d 2 + 94 0.272859 2 Cr d 2 41 -0.272859 1 Cr d 2 + 99 0.167802 2 Cr d 2 46 -0.167802 1 Cr d 2 + + Vector 27 Occ=0.000000D+00 E=-8.074464D-02 Symmetry=a2 + MO Center= -7.1D-16, -4.1D-16, 8.2D-07, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.309416 2 Cr d -2 32 -0.309416 1 Cr d -2 + 80 0.304984 2 Cr d -2 27 -0.304984 1 Cr d -2 + 90 0.272859 2 Cr d -2 37 -0.272859 1 Cr d -2 + 95 0.167802 2 Cr d -2 42 -0.167802 1 Cr d -2 + + Vector 28 Occ=0.000000D+00 E=-4.677894D-02 Symmetry=b2 + MO Center= 1.3D-15, -1.0D-15, -1.2D-05, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -0.472996 1 Cr py 78 -0.472990 2 Cr py + + Vector 29 Occ=0.000000D+00 E=-4.677894D-02 Symmetry=b1 + MO Center= 7.3D-16, 1.3D-15, -1.2D-05, r^2= 6.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -0.472996 1 Cr px 77 -0.472990 2 Cr px + + Vector 30 Occ=0.000000D+00 E=-4.089530D-02 Symmetry=b1 + MO Center= 1.6D-15, 2.7D-16, 1.1D-05, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.361511 2 Cr px 24 -0.361505 1 Cr px + 83 -0.259900 2 Cr d 1 30 -0.259899 1 Cr d 1 + 88 -0.259311 2 Cr d 1 35 -0.259311 1 Cr d 1 + 93 -0.251839 2 Cr d 1 40 -0.251839 1 Cr d 1 + + Vector 31 Occ=0.000000D+00 E=-4.089530D-02 Symmetry=b2 + MO Center= 1.1D-15, 8.5D-16, 1.1D-05, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.361511 2 Cr py 25 -0.361505 1 Cr py + 81 0.259900 2 Cr d -1 28 0.259899 1 Cr d -1 + 86 0.259311 2 Cr d -1 33 0.259311 1 Cr d -1 + 91 0.251839 2 Cr d -1 38 0.251839 1 Cr d -1 + + Vector 32 Occ=0.000000D+00 E=-5.113320D-03 Symmetry=a1 + MO Center= -4.4D-16, -3.2D-16, -5.7D-08, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 0.838538 1 Cr s 61 -0.838538 2 Cr s + 60 -0.367996 2 Cr s 7 0.367996 1 Cr s + 44 0.314804 1 Cr d 0 97 -0.314804 2 Cr d 0 + 79 0.296638 2 Cr pz 26 0.296638 1 Cr pz + 92 -0.283231 2 Cr d 0 39 0.283231 1 Cr d 0 + + Vector 33 Occ=0.000000D+00 E= 3.702172D-02 Symmetry=a1 + MO Center= 4.2D-31, -6.4D-31, 9.8D-07, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 -1.083960 1 Cr pz 79 1.083960 2 Cr pz + 61 0.201852 2 Cr s 8 0.201851 1 Cr s + 6 0.160262 1 Cr s 59 0.160262 2 Cr s + + Vector 34 Occ=0.000000D+00 E= 6.475059D-02 Symmetry=a1 + MO Center= 4.1D-17, 4.4D-17, -5.1D-06, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 9.852211 1 Cr s 61 -9.852204 2 Cr s + 26 4.189966 1 Cr pz 79 4.189961 2 Cr pz + 60 -3.028301 2 Cr s 7 3.028291 1 Cr s + 23 0.760781 1 Cr pz 76 0.760781 2 Cr pz + 44 0.473901 1 Cr d 0 97 -0.473899 2 Cr d 0 + + Vector 35 Occ=0.000000D+00 E= 7.593587D-02 Symmetry=b2 + MO Center= -6.9D-16, 6.6D-16, -2.5D-08, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 2.354769 2 Cr py 25 -2.354769 1 Cr py + 96 -0.569910 2 Cr d -1 43 -0.569909 1 Cr d -1 + 33 -0.188999 1 Cr d -1 86 -0.188999 2 Cr d -1 + 28 -0.183794 1 Cr d -1 81 -0.183794 2 Cr d -1 + + Vector 36 Occ=0.000000D+00 E= 7.593587D-02 Symmetry=b1 + MO Center= -1.5D-16, -7.7D-17, -2.5D-08, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 2.354769 2 Cr px 24 -2.354769 1 Cr px + 98 0.569910 2 Cr d 1 45 0.569909 1 Cr d 1 + 35 0.188999 1 Cr d 1 88 0.188999 2 Cr d 1 + 30 0.183794 1 Cr d 1 83 0.183794 2 Cr d 1 + + Vector 37 Occ=0.000000D+00 E= 7.811370D-02 Symmetry=a1 + MO Center= 1.9D-31, 2.5D-31, 4.8D-06, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 2.270634 1 Cr s 60 2.270618 2 Cr s + 61 -1.511105 2 Cr s 8 -1.511057 1 Cr s + 79 1.350057 2 Cr pz 26 -1.350036 1 Cr pz + 97 -0.549611 2 Cr d 0 44 -0.549608 1 Cr d 0 + 59 -0.266056 2 Cr s 6 -0.266056 1 Cr s + + Vector 38 Occ=0.000000D+00 E= 1.649779D-01 Symmetry=a1 + MO Center= -6.5D-16, -8.9D-16, -1.1D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.571746 1 Cr d 2 99 0.571745 2 Cr d 2 + 41 -0.166117 1 Cr d 2 94 -0.166117 2 Cr d 2 + + Vector 39 Occ=0.000000D+00 E= 1.649779D-01 Symmetry=a2 + MO Center= -1.4D-16, 1.9D-16, -1.1D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.571746 1 Cr d -2 95 -0.571745 2 Cr d -2 + 37 0.166117 1 Cr d -2 90 0.166117 2 Cr d -2 + + Vector 40 Occ=0.000000D+00 E= 2.158869D-01 Symmetry=b1 + MO Center= -1.1D-16, -5.5D-17, 9.3D-08, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 0.810425 1 Cr d 1 98 -0.810423 2 Cr d 1 + 77 0.302352 2 Cr px 24 0.302347 1 Cr px + + Vector 41 Occ=0.000000D+00 E= 2.158869D-01 Symmetry=b2 + MO Center= 2.4D-18, 4.5D-16, 9.3D-08, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.810425 1 Cr d -1 96 0.810423 2 Cr d -1 + 78 0.302352 2 Cr py 25 0.302347 1 Cr py + + Vector 42 Occ=0.000000D+00 E= 2.376353D-01 Symmetry=a1 + MO Center= 1.7D-15, 2.1D-15, -2.9D-07, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 -1.321839 2 Cr s 7 1.321836 1 Cr s + 44 0.985304 1 Cr d 0 97 -0.985302 2 Cr d 0 + 61 0.882192 2 Cr s 8 -0.882190 1 Cr s + 76 0.559820 2 Cr pz 23 0.559820 1 Cr pz + 79 -0.239996 2 Cr pz 26 -0.239992 1 Cr pz + + Vector 43 Occ=0.000000D+00 E= 2.459181D-01 Symmetry=a1 + MO Center= 2.5D-15, 8.8D-16, 1.1D-06, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 1.239589 2 Cr d 2 46 -1.239588 1 Cr d 2 + + Vector 44 Occ=0.000000D+00 E= 2.459181D-01 Symmetry=a2 + MO Center= 5.1D-16, 1.7D-15, 1.1D-06, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 1.239589 2 Cr d -2 42 -1.239588 1 Cr d -2 + + Vector 45 Occ=0.000000D+00 E= 2.769244D-01 Symmetry=b2 + MO Center= -5.0D-16, -3.0D-15, -3.5D-06, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.134240 1 Cr py 78 -4.134237 2 Cr py + 43 2.175715 1 Cr d -1 96 2.175714 2 Cr d -1 + 91 -0.173826 2 Cr d -1 38 -0.173826 1 Cr d -1 + + Vector 46 Occ=0.000000D+00 E= 2.769244D-01 Symmetry=b1 + MO Center= -4.6D-15, -1.7D-15, -3.5D-06, r^2= 9.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 4.134240 1 Cr px 77 -4.134237 2 Cr px + 45 -2.175715 1 Cr d 1 98 -2.175714 2 Cr d 1 + 93 0.173826 2 Cr d 1 40 0.173826 1 Cr d 1 + + Vector 47 Occ=0.000000D+00 E= 2.958773D-01 Symmetry=a1 + MO Center= 3.1D-14, 3.1D-14, -7.7D-06, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 -3.674428 1 Cr pz 79 3.674363 2 Cr pz + 60 2.974909 2 Cr s 7 2.974815 1 Cr s + 44 -2.212722 1 Cr d 0 97 -2.212710 2 Cr d 0 + 8 -1.467668 1 Cr s 61 -1.467565 2 Cr s + 76 -0.598397 2 Cr pz 23 0.598382 1 Cr pz + + Vector 48 Occ=0.000000D+00 E= 2.993777D-01 Symmetry=b1 + MO Center= -3.0D-14, -2.0D-17, 3.7D-06, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.040070 1 Cr px 74 1.040070 2 Cr px + 77 -0.556499 2 Cr px 24 -0.556483 1 Cr px + 98 -0.435681 2 Cr d 1 45 0.435672 1 Cr d 1 + 71 -0.317673 2 Cr px 18 -0.317672 1 Cr px + + Vector 49 Occ=0.000000D+00 E= 2.993777D-01 Symmetry=b2 + MO Center= 1.2D-16, -3.1D-14, 3.7D-06, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 -1.040070 1 Cr py 75 -1.040070 2 Cr py + 78 0.556499 2 Cr py 25 0.556483 1 Cr py + 96 -0.435681 2 Cr d -1 43 0.435672 1 Cr d -1 + 72 0.317673 2 Cr py 19 0.317672 1 Cr py + + Vector 50 Occ=0.000000D+00 E= 3.095875D-01 Symmetry=a1 + MO Center= 4.6D-15, 4.6D-15, 8.4D-06, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 -12.394043 2 Cr s 8 12.394031 1 Cr s + 7 11.913912 1 Cr s 60 -11.913888 2 Cr s + 79 8.007899 2 Cr pz 26 8.007870 1 Cr pz + 23 1.963876 1 Cr pz 76 1.963871 2 Cr pz + 97 -1.618066 2 Cr d 0 44 1.618047 1 Cr d 0 + + Vector 51 Occ=0.000000D+00 E= 3.953278D-01 Symmetry=a1 + MO Center= -7.9D-16, -4.0D-16, 6.0D-07, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.751063 2 Cr s 7 1.751057 1 Cr s + 44 -1.422574 1 Cr d 0 97 -1.422574 2 Cr d 0 + 26 -1.239212 1 Cr pz 79 1.239208 2 Cr pz + 8 -1.017980 1 Cr s 61 -1.017975 2 Cr s + 23 -0.845132 1 Cr pz 76 0.845131 2 Cr pz Vector 52 Occ=0.000000D+00 E= 5.304236D-01 Symmetry=b1 - MO Center= -2.8D-15, -4.5D-17, 2.8D-07, r^2= 5.3D+00 + MO Center= -4.2D-15, -5.0D-17, 3.0D-07, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 -2.278557 1 Cr px 77 2.278557 2 Cr px @@ -11040,37 +11151,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 + beta 1 2 3 4 5 6 8 7 10 9 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 15 14 16 17 18 20 19 + beta 11 12 13 14 15 16 17 18 19 20 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 29 28 31 + beta 21 22 23 24 25 26 27 28 29 30 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 32 33 34 35 36 37 38 39 41 + beta 31 32 33 34 35 36 37 38 39 40 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 44 46 45 47 48 49 50 + beta 41 42 43 44 45 46 47 48 49 50 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 52 53 54 55 56 57 58 59 60 + beta 51 53 52 54 55 56 58 57 59 60 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 63 62 64 65 66 68 67 70 69 + beta 61 62 63 64 65 66 67 68 70 69 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 @@ -11085,12 +11196,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 93 92 94 95 96 97 98 99 100 + beta 91 92 93 94 95 96 97 98 100 99 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 101 102 103 104 105 106 - beta 102 101 103 104 105 106 + beta 101 102 103 104 105 106 overlap 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- @@ -11105,8 +11216,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 242.178130495450 0.000000000000 0.000000000000 - 0.000000000000 242.178130495450 0.000000000000 + 242.178125179382 0.000000000000 0.000000000000 + 0.000000000000 242.178125179382 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Multipole analysis of the density @@ -11118,17 +11229,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000021 0.000010 0.000010 0.000000 + 1 0 0 1 0.000022 0.000011 0.000011 0.000000 - 2 2 0 0 -25.308471 -12.654236 -12.654236 0.000000 + 2 2 0 0 -25.308472 -12.654236 -12.654236 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -25.308471 -12.654236 -12.654236 0.000000 + 2 0 2 0 -25.308472 -12.654236 -12.654236 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -22.351676 -67.127120 -67.127120 111.902564 + 2 0 0 2 -22.351677 -67.127119 -67.127119 111.902562 - Parallel integral file used 71 records with 0 large values + Parallel integral file used 72 records with 0 large values @@ -11156,14 +11267,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.03 | 20.31 | + | CPU | 0.01 | 7.29 | ---------------------------------------- - | WALL | 0.03 | 20.31 | + | WALL | 0.01 | 7.30 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -2088.38281986 -5.9D-03 0.00871 0.00871 0.04053 0.07020 288.5 +@ 1 -2088.38281985 -5.9D-03 0.00871 0.00871 0.04053 0.07020 121.3 @@ -11177,6 +11288,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.61596 0.00871 + NWChem DFT Module ----------------- @@ -11247,7 +11359,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-10 - Spatial weight screening/radius(au): 2.27D+01 Loading old vectors from job with title : @@ -11265,12 +11376,12 @@ Cr2 dimer - Closed Shell solution Orbital symmetries: 1 a1 2 a1 3 a1 4 a1 5 a1 - 6 a1 7 b1 8 b2 9 b2 10 b1 + 6 a1 7 b2 8 b1 9 b2 10 b1 11 a1 12 a1 13 a1 14 b2 15 b1 - 16 b1 17 b2 18 a1 19 b1 20 b2 + 16 b2 17 b1 18 a1 19 b1 20 b2 21 a1 22 a1 23 a2 24 a1 25 a1 - 26 a1 27 a2 28 b1 29 b2 30 b2 - 31 b1 32 a1 33 a1 34 a1 + 26 a1 27 a2 28 b2 29 b1 30 b1 + 31 b2 32 a1 33 a1 34 a1 Symmetry analysis of molecular orbitals - initial beta @@ -11283,150 +11394,35 @@ Cr2 dimer - Closed Shell solution Orbital symmetries: 1 a1 2 a1 3 a1 4 a1 5 a1 - 6 a1 7 b1 8 b2 9 b2 10 b1 - 11 a1 12 a1 13 a1 14 b1 15 b2 - 16 b1 17 b2 18 a1 19 b2 20 b1 + 6 a1 7 b1 8 b2 9 b1 10 b2 + 11 a1 12 a1 13 a1 14 b2 15 b1 + 16 b2 17 b1 18 a1 19 b1 20 b2 21 a1 22 a1 23 a2 24 a1 25 a1 26 a1 27 a2 28 b2 29 b1 30 b1 31 b2 32 a1 33 a1 34 a1 - Time after variat. SCF: 283.6 + Time after variat. SCF: 115.6 sigma= .10D-02 eFermi= 0.00000 T*S= -2.49E-15 nel(1)= 24.00 nel(2)= 24.00 - Time prior to 1st pass: 283.6 + Time prior to 1st pass: 115.6 - Integral file = ./dft_cr2.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 83 Max. records in file = 24024 + Max. records in memory = 42 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.414D+05 #integrals = 3.064D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 1 moved= 2 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./dft_cr2.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = 128126 + Max. records in memory = 13 Max. recs in file = 111204 - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09225 T*S= -1.23E-49 nel(1)= 24.00 nel(2)= 24.00 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 7.36 7355765 - Stack Space remaining (MW): 13.11 13106001 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2088.3828111926 -2.28D+03 9.30D-05 1.70D-04 290.9 - 9.30D-05 1.70D-04 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09137 T*S= -3.86E-45 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 2 -2088.3828461132 -3.49D-05 7.08D-05 1.19D-04 292.1 - 7.08D-05 1.19D-04 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09188 T*S= -2.30E-47 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 3 -2088.3828525435 -6.43D-06 6.01D-05 1.02D-04 293.2 - 6.01D-05 1.02D-04 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09190 T*S= -1.90E-47 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 4 -2088.3826522789 2.00D-04 4.82D-05 1.18D-03 294.3 - 4.82D-05 1.18D-03 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09188 T*S= -1.82E-47 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 5 -2088.3828781655 -2.26D-04 3.19D-06 4.36D-06 295.4 - 3.19D-06 4.36D-06 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09188 T*S= -2.00E-47 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 6 -2088.3828789904 -8.25D-07 6.52D-07 3.16D-08 296.5 - 6.52D-07 3.16D-08 - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging @@ -11438,12 +11434,19 @@ File balance: exchanges= 1 moved= 2 time= 0.0 Symmetry fudging - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09188 T*S= -1.92E-47 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.09225 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 7 -2088.3828789985 -8.09D-09 2.41D-07 1.13D-09 297.6 - 2.41D-07 1.13D-09 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 13.47 13467009 + Stack Space remaining (MW): 16.38 16382801 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -2088.3828111921 -2.28D+03 9.30D-05 1.70D-04 118.5 + 9.30D-05 1.70D-04 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -11452,83 +11455,199 @@ File balance: exchanges= 1 moved= 2 time= 0.0 !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09137 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 2 -2088.3828461111 -3.49D-05 7.09D-05 1.19D-04 119.0 + 7.09D-05 1.19D-04 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09188 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 3 -2088.3828523553 -6.24D-06 6.28D-05 1.03D-04 119.6 + 6.28D-05 1.03D-04 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09190 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 4 -2088.3826202396 2.32D-04 5.11D-05 1.35D-03 120.1 + 5.11D-05 1.35D-03 + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09188 T*S= -1.93E-47 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 8 -2088.3828789989 -4.67D-10 3.66D-08 1.74D-11 298.7 - 3.66D-08 1.74D-11 + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09188 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 5 -2088.3828782671 -2.58D-04 3.04D-06 3.82D-06 120.6 + 3.04D-06 3.82D-06 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - Total DFT energy = -2088.382878998939 - One electron energy = -3252.869994540696 - Coulomb energy = 1071.449077687398 - Exchange-Corr. energy = -96.812309447820 - Nuclear repulsion energy = 189.850347302179 + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - Numeric. integr. density = 48.000000501333 + Symmetry fudging - Total iterative time = 15.0s + !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09188 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 6 -2088.3828789893 -7.22D-07 6.52D-07 3.16D-08 121.2 + 6.52D-07 3.16D-08 + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09188 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 7 -2088.3828789974 -8.09D-09 2.41D-07 1.13D-09 121.7 + 2.41D-07 1.13D-09 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09188 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 8 -2088.3828789979 -4.67D-10 3.80D-08 1.87D-11 122.3 + 3.80D-08 1.87D-11 + + + Total DFT energy = -2088.382878997895 + One electron energy = -3252.869985366818 + Coulomb energy = 1071.449073155047 + Exchange-Corr. energy = -96.812309415239 + Nuclear repulsion energy = 189.850342629113 + + Numeric. integr. density = 48.000000501328 + + Total iterative time = 6.6s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 15 Occ=1.000000D+00 E=-1.698881D+00 Symmetry=b2 - MO Center= 1.4D-30, -1.9D-15, 9.3D-07, r^2= 9.3D-01 + Vector 14 Occ=1.000000D+00 E=-1.698881D+00 Symmetry=b2 + MO Center= 7.1D-33, -5.7D-18, 9.9D-07, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 0.549868 2 Cr py 19 0.549867 1 Cr py 66 -0.252736 2 Cr py 13 -0.252736 1 Cr py 69 0.226217 2 Cr py 16 0.226217 1 Cr py - Vector 16 Occ=1.000000D+00 E=-1.654145D+00 Symmetry=b2 - MO Center= -5.6D-33, -4.4D-17, -9.1D-07, r^2= 9.6D-01 + Vector 15 Occ=1.000000D+00 E=-1.698881D+00 Symmetry=b1 + MO Center= -5.8D-18, 9.1D-33, 9.9D-07, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 -0.549868 2 Cr px 18 -0.549867 1 Cr px + 65 0.252736 2 Cr px 12 0.252736 1 Cr px + 68 -0.226217 2 Cr px 15 -0.226217 1 Cr px + + Vector 16 Occ=1.000000D+00 E=-1.654145D+00 Symmetry=b1 + MO Center= 6.9D-19, -8.6D-36, -9.6D-07, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.564179 1 Cr px 71 -0.564179 2 Cr px + 12 -0.259372 1 Cr px 65 0.259372 2 Cr px + 15 0.234031 1 Cr px 68 -0.234031 2 Cr px + + Vector 17 Occ=1.000000D+00 E=-1.654145D+00 Symmetry=b2 + MO Center= 5.2D-33, 6.8D-19, -9.6D-07, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.564179 1 Cr py 72 -0.564179 2 Cr py 13 -0.259372 1 Cr py 66 0.259372 2 Cr py 16 0.234031 1 Cr py 69 -0.234031 2 Cr py - Vector 17 Occ=1.000000D+00 E=-1.654145D+00 Symmetry=b1 - MO Center= 2.5D-17, -3.1D-33, -9.1D-07, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.564179 1 Cr px 71 0.564179 2 Cr px - 12 0.259372 1 Cr px 65 -0.259372 2 Cr px - 15 -0.234031 1 Cr px 68 0.234031 2 Cr px - Vector 18 Occ=1.000000D+00 E=-1.576912D+00 Symmetry=a1 - MO Center= -2.4D-16, -2.4D-16, -2.6D-07, r^2= 9.8D-01 + MO Center= -2.4D-16, -2.9D-16, -2.8D-07, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.586374 1 Cr pz 73 0.586374 2 Cr pz 14 -0.268077 1 Cr pz 67 -0.268077 2 Cr pz 17 0.244364 1 Cr pz 70 0.244364 2 Cr pz - Vector 19 Occ=1.000000D+00 E=-2.371240D-01 Symmetry=b1 - MO Center= 3.0D-16, 1.3D-32, 3.4D-07, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 88 -0.284386 2 Cr d 1 35 0.284386 1 Cr d 1 - 83 -0.270643 2 Cr d 1 30 0.270643 1 Cr d 1 - 93 -0.244156 2 Cr d 1 40 0.244156 1 Cr d 1 - - Vector 20 Occ=1.000000D+00 E=-2.371240D-01 Symmetry=b2 - MO Center= -4.3D-32, 2.5D-16, 3.4D-07, r^2= 1.2D+00 + Vector 19 Occ=1.000000D+00 E=-2.371240D-01 Symmetry=b2 + MO Center= -2.9D-32, 2.3D-16, 3.6D-07, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 86 -0.284386 2 Cr d -1 33 0.284386 1 Cr d -1 81 -0.270643 2 Cr d -1 28 0.270643 1 Cr d -1 91 -0.244156 2 Cr d -1 38 0.244156 1 Cr d -1 + Vector 20 Occ=1.000000D+00 E=-2.371240D-01 Symmetry=b1 + MO Center= 2.3D-16, -2.8D-32, 3.6D-07, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 -0.284386 2 Cr d 1 35 0.284386 1 Cr d 1 + 83 -0.270643 2 Cr d 1 30 0.270643 1 Cr d 1 + 93 -0.244156 2 Cr d 1 40 0.244156 1 Cr d 1 + Vector 21 Occ=1.000000D+00 E=-2.284645D-01 Symmetry=a1 - MO Center= 1.0D-15, 2.2D-15, 3.7D-07, r^2= 1.6D+00 + MO Center= -4.3D-16, -3.4D-16, 3.9D-07, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 87 -0.285099 2 Cr d 0 34 -0.285099 1 Cr d 0 @@ -11537,15 +11656,15 @@ File balance: exchanges= 1 moved= 2 time= 0.0 7 0.185651 1 Cr s 60 0.185651 2 Cr s Vector 22 Occ=1.000000D+00 E=-1.601173D-01 Symmetry=a1 - MO Center= -3.0D-15, 5.0D-15, 8.0D-07, r^2= 1.5D+00 + MO Center= -6.1D-16, -1.3D-16, 8.5D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 -0.275587 2 Cr d 2 36 -0.275586 1 Cr d 2 - 84 -0.270366 2 Cr d 2 31 -0.270365 1 Cr d 2 - 94 -0.257843 2 Cr d 2 41 -0.257842 1 Cr d 2 + 89 0.275587 2 Cr d 2 36 0.275586 1 Cr d 2 + 84 0.270366 2 Cr d 2 31 0.270365 1 Cr d 2 + 94 0.257843 2 Cr d 2 41 0.257842 1 Cr d 2 Vector 23 Occ=1.000000D+00 E=-1.601172D-01 Symmetry=a2 - MO Center= 2.7D-15, 1.2D-15, 8.0D-07, r^2= 1.5D+00 + MO Center= 1.1D-16, -1.2D-16, 8.5D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 -0.275586 2 Cr d -2 32 -0.275586 1 Cr d -2 @@ -11553,7 +11672,7 @@ File balance: exchanges= 1 moved= 2 time= 0.0 90 -0.257843 2 Cr d -2 37 -0.257842 1 Cr d -2 Vector 24 Occ=1.000000D+00 E=-1.543842D-01 Symmetry=a1 - MO Center= 5.8D-15, 2.1D-14, 3.1D-06, r^2= 4.6D+00 + MO Center= 2.0D-16, 2.4D-16, 3.2D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 0.310636 2 Cr s 7 0.310634 1 Cr s @@ -11562,25 +11681,25 @@ File balance: exchanges= 1 moved= 2 time= 0.0 58 -0.192947 2 Cr s 5 -0.192946 1 Cr s Vector 25 Occ=0.000000D+00 E=-8.187991D-02 Symmetry=a1 - MO Center= 4.8D-14, -1.5D-14, -1.6D-06, r^2= 7.5D+00 + MO Center= 9.1D-18, 8.8D-18, -1.7D-06, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.445698 1 Cr s 61 1.445698 2 Cr s - 7 -0.666381 1 Cr s 60 0.666381 2 Cr s - 6 0.177543 1 Cr s 59 -0.177542 2 Cr s - 26 -0.150253 1 Cr pz 79 -0.150252 2 Cr pz + 8 1.445698 1 Cr s 61 -1.445697 2 Cr s + 7 0.666381 1 Cr s 60 -0.666381 2 Cr s + 6 -0.177543 1 Cr s 59 0.177542 2 Cr s + 26 0.150253 1 Cr pz 79 0.150252 2 Cr pz Vector 26 Occ=0.000000D+00 E=-8.023772D-02 Symmetry=a1 - MO Center= -1.8D-15, -1.3D-15, -7.8D-07, r^2= 1.4D+00 + MO Center= 7.5D-16, 1.5D-15, -8.2D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -0.309624 1 Cr d 2 89 0.309623 2 Cr d 2 - 31 -0.305199 1 Cr d 2 84 0.305199 2 Cr d 2 - 41 -0.273231 1 Cr d 2 94 0.273230 2 Cr d 2 - 46 -0.168523 1 Cr d 2 99 0.168523 2 Cr d 2 + 36 0.309624 1 Cr d 2 89 -0.309623 2 Cr d 2 + 31 0.305199 1 Cr d 2 84 -0.305199 2 Cr d 2 + 41 0.273231 1 Cr d 2 94 -0.273230 2 Cr d 2 + 46 0.168523 1 Cr d 2 99 -0.168523 2 Cr d 2 - Vector 27 Occ=0.000000D+00 E=-8.023763D-02 Symmetry=a2 - MO Center= -3.4D-16, -8.6D-17, -7.8D-07, r^2= 1.4D+00 + Vector 27 Occ=0.000000D+00 E=-8.023764D-02 Symmetry=a2 + MO Center= -2.3D-15, -2.0D-15, -8.2D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.309623 1 Cr d -2 85 -0.309623 2 Cr d -2 @@ -11589,387 +11708,74 @@ File balance: exchanges= 1 moved= 2 time= 0.0 42 0.168523 1 Cr d -2 95 -0.168523 2 Cr d -2 Vector 28 Occ=0.000000D+00 E=-4.709548D-02 Symmetry=b1 - MO Center= -5.0D-15, -1.4D-15, 9.4D-06, r^2= 5.9D+00 + MO Center= -3.9D-17, -1.7D-16, 1.0D-05, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 -0.472249 2 Cr px 24 -0.472244 1 Cr px Vector 29 Occ=0.000000D+00 E=-4.709548D-02 Symmetry=b2 - MO Center= -3.0D-15, -2.6D-14, 9.4D-06, r^2= 5.9D+00 + MO Center= -4.7D-16, -4.6D-16, 1.0D-05, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 -0.472249 2 Cr py 25 -0.472244 1 Cr py - Vector 30 Occ=0.000000D+00 E=-3.965901D-02 Symmetry=b2 - MO Center= 6.8D-16, 5.8D-15, -9.0D-06, r^2= 3.1D+00 + Vector 30 Occ=0.000000D+00 E=-3.965902D-02 Symmetry=b2 + MO Center= 2.3D-15, -1.1D-15, -9.6D-06, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.376370 1 Cr py 78 -0.376365 2 Cr py - 28 -0.258451 1 Cr d -1 81 -0.258450 2 Cr d -1 - 33 -0.257799 1 Cr d -1 86 -0.257799 2 Cr d -1 - 38 -0.251366 1 Cr d -1 91 -0.251366 2 Cr d -1 + 25 -0.376370 1 Cr py 78 0.376364 2 Cr py + 28 0.258451 1 Cr d -1 81 0.258450 2 Cr d -1 + 33 0.257799 1 Cr d -1 86 0.257799 2 Cr d -1 + 38 0.251366 1 Cr d -1 91 0.251366 2 Cr d -1 - Vector 31 Occ=0.000000D+00 E=-3.965901D-02 Symmetry=b1 - MO Center= -9.5D-15, -1.0D-15, -9.0D-06, r^2= 3.1D+00 + Vector 31 Occ=0.000000D+00 E=-3.965902D-02 Symmetry=b1 + MO Center= -3.2D-16, 2.0D-15, -9.6D-06, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -0.376370 1 Cr px 77 0.376365 2 Cr px - 30 -0.258451 1 Cr d 1 83 -0.258450 2 Cr d 1 - 35 -0.257799 1 Cr d 1 88 -0.257799 2 Cr d 1 - 40 -0.251366 1 Cr d 1 93 -0.251366 2 Cr d 1 + 24 0.376370 1 Cr px 77 -0.376364 2 Cr px + 30 0.258451 1 Cr d 1 83 0.258450 2 Cr d 1 + 35 0.257799 1 Cr d 1 88 0.257799 2 Cr d 1 + 40 0.251366 1 Cr d 1 93 0.251366 2 Cr d 1 - Vector 32 Occ=0.000000D+00 E=-2.522002D-03 Symmetry=a1 - MO Center= -1.2D-15, 8.4D-16, 1.1D-07, r^2= 2.5D+00 + Vector 32 Occ=0.000000D+00 E=-2.522016D-03 Symmetry=a1 + MO Center= -4.4D-16, -2.0D-16, 1.2D-07, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.888307 2 Cr s 8 -0.888307 1 Cr s + 61 0.888307 2 Cr s 8 -0.888306 1 Cr s 7 -0.387546 1 Cr s 60 0.387546 2 Cr s 97 0.321226 2 Cr d 0 44 -0.321226 1 Cr d 0 26 -0.316418 1 Cr pz 79 -0.316417 2 Cr pz 39 -0.283164 1 Cr d 0 92 0.283164 2 Cr d 0 Vector 33 Occ=0.000000D+00 E= 3.801179D-02 Symmetry=a1 - MO Center= -1.1D-17, 1.9D-17, -9.9D-07, r^2= 8.6D+00 + MO Center= -1.9D-17, -1.2D-17, -1.0D-06, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 -1.109549 2 Cr pz 26 1.109549 1 Cr pz - 8 -0.187608 1 Cr s 61 -0.187606 2 Cr s - 59 -0.160775 2 Cr s 6 -0.160774 1 Cr s + 79 1.109549 2 Cr pz 26 -1.109549 1 Cr pz + 8 0.187608 1 Cr s 61 0.187606 2 Cr s + 59 0.160775 2 Cr s 6 0.160774 1 Cr s Vector 34 Occ=0.000000D+00 E= 6.461136D-02 Symmetry=a1 - MO Center= 5.5D-15, -1.2D-15, 5.1D-06, r^2= 1.9D+01 + MO Center= -5.9D-15, -5.9D-15, 5.4D-06, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 9.926288 2 Cr s 8 -9.926281 1 Cr s - 79 -4.206565 2 Cr pz 26 -4.206559 1 Cr pz - 7 -3.114622 1 Cr s 60 3.114612 2 Cr s - 76 -0.778873 2 Cr pz 23 -0.778872 1 Cr pz - 97 0.473185 2 Cr d 0 44 -0.473183 1 Cr d 0 + 61 -9.926288 2 Cr s 8 9.926281 1 Cr s + 79 4.206565 2 Cr pz 26 4.206559 1 Cr pz + 7 3.114622 1 Cr s 60 -3.114611 2 Cr s + 76 0.778873 2 Cr pz 23 0.778872 1 Cr pz + 97 -0.473185 2 Cr d 0 44 0.473183 1 Cr d 0 Vector 35 Occ=0.000000D+00 E= 7.659298D-02 Symmetry=b2 - MO Center= -4.6D-16, 1.0D-14, 4.1D-08, r^2= 8.6D+00 + MO Center= -2.2D-16, 2.4D-15, 4.3D-08, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -2.389321 1 Cr py 78 2.389321 2 Cr py - 43 -0.582393 1 Cr d -1 96 -0.582393 2 Cr d -1 - 86 -0.190543 2 Cr d -1 33 -0.190543 1 Cr d -1 - 81 -0.185353 2 Cr d -1 28 -0.185353 1 Cr d -1 + 25 2.389321 1 Cr py 78 -2.389321 2 Cr py + 43 0.582393 1 Cr d -1 96 0.582393 2 Cr d -1 + 86 0.190543 2 Cr d -1 33 0.190543 1 Cr d -1 + 81 0.185353 2 Cr d -1 28 0.185353 1 Cr d -1 Vector 36 Occ=0.000000D+00 E= 7.659298D-02 Symmetry=b1 - MO Center= -4.2D-14, 8.2D-16, 4.1D-08, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -2.389321 1 Cr px 77 2.389321 2 Cr px - 45 0.582393 1 Cr d 1 98 0.582393 2 Cr d 1 - 88 0.190543 2 Cr d 1 35 0.190543 1 Cr d 1 - 83 0.185353 2 Cr d 1 30 0.185353 1 Cr d 1 - - Vector 37 Occ=0.000000D+00 E= 7.774455D-02 Symmetry=a1 - MO Center= 7.5D-30, -1.2D-30, -4.8D-06, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 -2.280932 2 Cr s 7 -2.280915 1 Cr s - 8 1.517127 1 Cr s 61 1.517078 2 Cr s - 26 1.366123 1 Cr pz 79 -1.366101 2 Cr pz - 44 0.556548 1 Cr d 0 97 0.556546 2 Cr d 0 - 6 0.267078 1 Cr s 59 0.267078 2 Cr s - - Vector 38 Occ=0.000000D+00 E= 1.647125D-01 Symmetry=a1 - MO Center= -4.6D-16, 4.6D-16, 1.1D-06, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 0.571318 2 Cr d 2 46 0.571316 1 Cr d 2 - 94 -0.165839 2 Cr d 2 41 -0.165839 1 Cr d 2 - - Vector 39 Occ=0.000000D+00 E= 1.647125D-01 Symmetry=a2 - MO Center= 1.3D-15, 1.0D-15, 1.1D-06, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 0.571318 2 Cr d -2 42 0.571316 1 Cr d -2 - 90 -0.165839 2 Cr d -2 37 -0.165839 1 Cr d -2 - - Vector 40 Occ=0.000000D+00 E= 2.155934D-01 Symmetry=b2 - MO Center= -1.6D-15, -2.5D-15, -1.1D-07, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 96 0.813150 2 Cr d -1 43 -0.813148 1 Cr d -1 - 25 0.303444 1 Cr py 78 0.303439 2 Cr py - - Vector 41 Occ=0.000000D+00 E= 2.155934D-01 Symmetry=b1 - MO Center= 5.0D-16, 3.9D-16, -1.1D-07, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 98 -0.813150 2 Cr d 1 45 0.813148 1 Cr d 1 - 24 0.303444 1 Cr px 77 0.303439 2 Cr px - - Vector 42 Occ=0.000000D+00 E= 2.389121D-01 Symmetry=a1 - MO Center= 6.2D-16, 3.3D-15, 2.9D-07, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -1.393550 1 Cr s 60 1.393547 2 Cr s - 97 0.996380 2 Cr d 0 44 -0.996378 1 Cr d 0 - 8 0.817404 1 Cr s 61 -0.817402 2 Cr s - 23 -0.562927 1 Cr pz 76 -0.562927 2 Cr pz - 26 0.192351 1 Cr pz 79 0.192347 2 Cr pz - - Vector 43 Occ=0.000000D+00 E= 2.459776D-01 Symmetry=a1 - MO Center= 1.2D-15, 1.2D-15, -1.1D-06, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 1.245813 1 Cr d 2 99 -1.245813 2 Cr d 2 - - Vector 44 Occ=0.000000D+00 E= 2.459777D-01 Symmetry=a2 - MO Center= 3.9D-15, -1.5D-15, -1.1D-06, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 -1.245813 1 Cr d -2 95 1.245813 2 Cr d -2 - - Vector 45 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b1 - MO Center= -1.6D-15, 1.7D-15, 3.4D-06, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 77 4.155848 2 Cr px 24 -4.155846 1 Cr px - 98 2.174075 2 Cr d 1 45 2.174074 1 Cr d 1 - 40 -0.175331 1 Cr d 1 93 -0.175331 2 Cr d 1 - - Vector 46 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b2 - MO Center= -3.7D-15, -4.5D-15, 3.4D-06, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 78 -4.155848 2 Cr py 25 4.155846 1 Cr py - 96 2.174075 2 Cr d -1 43 2.174074 1 Cr d -1 - 38 -0.175331 1 Cr d -1 91 -0.175331 2 Cr d -1 - - Vector 47 Occ=0.000000D+00 E= 2.948664D-01 Symmetry=a1 - MO Center= 2.5D-14, 2.4D-14, 7.5D-06, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 79 3.708703 2 Cr pz 26 -3.708638 1 Cr pz - 7 2.987787 1 Cr s 60 2.987693 2 Cr s - 97 -2.221595 2 Cr d 0 44 -2.221583 1 Cr d 0 - 61 -1.473986 2 Cr s 8 -1.473883 1 Cr s - 23 0.583757 1 Cr pz 76 -0.583742 2 Cr pz - - Vector 48 Occ=0.000000D+00 E= 2.993562D-01 Symmetry=b2 - MO Center= 3.9D-16, -2.5D-14, -3.7D-06, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 75 1.039564 2 Cr py 22 1.039564 1 Cr py - 25 -0.555572 1 Cr py 78 -0.555555 2 Cr py - 43 -0.440246 1 Cr d -1 96 0.440237 2 Cr d -1 - 19 -0.317914 1 Cr py 72 -0.317914 2 Cr py - - Vector 49 Occ=0.000000D+00 E= 2.993562D-01 Symmetry=b1 - MO Center= -2.5D-14, -1.4D-15, -3.7D-06, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 74 1.039564 2 Cr px 21 1.039564 1 Cr px - 24 -0.555572 1 Cr px 77 -0.555555 2 Cr px - 45 0.440246 1 Cr d 1 98 -0.440237 2 Cr d 1 - 18 -0.317914 1 Cr px 71 -0.317914 2 Cr px - - Vector 50 Occ=0.000000D+00 E= 3.085682D-01 Symmetry=a1 - MO Center= -6.5D-30, -7.2D-30, -8.2D-06, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 12.503128 1 Cr s 61 -12.503116 2 Cr s - 60 -12.139771 2 Cr s 7 12.139748 1 Cr s - 26 8.044265 1 Cr pz 79 8.044236 2 Cr pz - 76 2.017009 2 Cr pz 23 2.017004 1 Cr pz - 44 1.617548 1 Cr d 0 97 -1.617530 2 Cr d 0 - - Vector 51 Occ=0.000000D+00 E= 3.985414D-01 Symmetry=a1 - MO Center= -4.3D-16, -4.4D-16, -5.8D-07, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -1.757071 1 Cr s 60 -1.757065 2 Cr s - 97 1.426503 2 Cr d 0 44 1.426502 1 Cr d 0 - 79 -1.260074 2 Cr pz 26 1.260071 1 Cr pz - 61 1.021539 2 Cr s 8 1.021535 1 Cr s - 76 -0.857533 2 Cr pz 23 0.857531 1 Cr pz - - Vector 52 Occ=0.000000D+00 E= 5.333267D-01 Symmetry=b2 - MO Center= -2.3D-16, 1.8D-16, -3.0D-07, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 78 2.318076 2 Cr py 25 -2.318076 1 Cr py - 43 -2.001999 1 Cr d -1 96 -2.001999 2 Cr d -1 - 22 -1.976284 1 Cr py 75 1.976283 2 Cr py - 19 0.364731 1 Cr py 72 -0.364731 2 Cr py - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 15 Occ=1.000000D+00 E=-1.698881D+00 Symmetry=b2 - MO Center= 8.0D-31, -1.4D-15, 9.3D-07, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.549868 2 Cr py 19 0.549867 1 Cr py - 66 -0.252736 2 Cr py 13 -0.252736 1 Cr py - 69 0.226217 2 Cr py 16 0.226217 1 Cr py - - Vector 16 Occ=1.000000D+00 E=-1.654145D+00 Symmetry=b2 - MO Center= 4.8D-33, -7.6D-17, -9.1D-07, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.564179 1 Cr py 72 0.564179 2 Cr py - 13 0.259372 1 Cr py 66 -0.259372 2 Cr py - 16 -0.234031 1 Cr py 69 0.234031 2 Cr py - - Vector 17 Occ=1.000000D+00 E=-1.654145D+00 Symmetry=b1 - MO Center= -4.4D-17, -1.6D-32, -9.1D-07, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.564179 1 Cr px 71 -0.564179 2 Cr px - 12 -0.259372 1 Cr px 65 0.259372 2 Cr px - 15 0.234031 1 Cr px 68 -0.234031 2 Cr px - - Vector 18 Occ=1.000000D+00 E=-1.576912D+00 Symmetry=a1 - MO Center= -2.4D-16, -2.4D-16, -2.6D-07, r^2= 9.8D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -0.586374 1 Cr pz 73 -0.586374 2 Cr pz - 14 0.268077 1 Cr pz 67 0.268077 2 Cr pz - 17 -0.244364 1 Cr pz 70 -0.244364 2 Cr pz - - Vector 19 Occ=1.000000D+00 E=-2.371240D-01 Symmetry=b1 - MO Center= 3.7D-16, -1.3D-32, 3.4D-07, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 88 -0.284386 2 Cr d 1 35 0.284386 1 Cr d 1 - 83 -0.270643 2 Cr d 1 30 0.270643 1 Cr d 1 - 93 -0.244156 2 Cr d 1 40 0.244156 1 Cr d 1 - - Vector 20 Occ=1.000000D+00 E=-2.371240D-01 Symmetry=b2 - MO Center= -3.5D-32, 2.5D-16, 3.4D-07, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 86 0.284386 2 Cr d -1 33 -0.284386 1 Cr d -1 - 81 0.270643 2 Cr d -1 28 -0.270643 1 Cr d -1 - 91 0.244156 2 Cr d -1 38 -0.244156 1 Cr d -1 - - Vector 21 Occ=1.000000D+00 E=-2.284645D-01 Symmetry=a1 - MO Center= -1.0D-15, -1.0D-15, 3.7D-07, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 87 0.285099 2 Cr d 0 34 0.285099 1 Cr d 0 - 82 0.266430 2 Cr d 0 29 0.266430 1 Cr d 0 - 92 0.215403 2 Cr d 0 39 0.215403 1 Cr d 0 - 7 -0.185651 1 Cr s 60 -0.185651 2 Cr s - - Vector 22 Occ=1.000000D+00 E=-1.601173D-01 Symmetry=a1 - MO Center= 6.2D-15, -1.4D-15, 8.0D-07, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.275587 2 Cr d 2 36 0.275586 1 Cr d 2 - 84 0.270366 2 Cr d 2 31 0.270365 1 Cr d 2 - 94 0.257843 2 Cr d 2 41 0.257842 1 Cr d 2 - - Vector 23 Occ=1.000000D+00 E=-1.601172D-01 Symmetry=a2 - MO Center= 1.9D-15, 1.3D-15, 8.0D-07, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 85 -0.275586 2 Cr d -2 32 -0.275586 1 Cr d -2 - 80 -0.270366 2 Cr d -2 27 -0.270365 1 Cr d -2 - 90 -0.257843 2 Cr d -2 37 -0.257842 1 Cr d -2 - - Vector 24 Occ=1.000000D+00 E=-1.543842D-01 Symmetry=a1 - MO Center= 1.9D-14, 4.9D-15, 3.1D-06, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 -0.310636 2 Cr s 7 -0.310634 1 Cr s - 61 -0.290238 2 Cr s 8 -0.290237 1 Cr s - 59 0.262696 2 Cr s 6 0.262696 1 Cr s - 58 0.192947 2 Cr s 5 0.192946 1 Cr s - - Vector 25 Occ=0.000000D+00 E=-8.187991D-02 Symmetry=a1 - MO Center= 1.1D-16, -1.8D-16, -1.6D-06, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.445698 1 Cr s 61 1.445698 2 Cr s - 7 -0.666381 1 Cr s 60 0.666381 2 Cr s - 6 0.177543 1 Cr s 59 -0.177542 2 Cr s - 26 -0.150253 1 Cr pz 79 -0.150252 2 Cr pz - - Vector 26 Occ=0.000000D+00 E=-8.023772D-02 Symmetry=a1 - MO Center= 1.5D-15, 5.1D-15, -7.8D-07, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -0.309624 1 Cr d 2 89 0.309623 2 Cr d 2 - 31 -0.305199 1 Cr d 2 84 0.305199 2 Cr d 2 - 41 -0.273231 1 Cr d 2 94 0.273230 2 Cr d 2 - 46 -0.168523 1 Cr d 2 99 0.168523 2 Cr d 2 - - Vector 27 Occ=0.000000D+00 E=-8.023763D-02 Symmetry=a2 - MO Center= -4.5D-16, -9.5D-16, -7.8D-07, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 -0.309623 1 Cr d -2 85 0.309623 2 Cr d -2 - 27 -0.305199 1 Cr d -2 80 0.305199 2 Cr d -2 - 37 -0.273231 1 Cr d -2 90 0.273230 2 Cr d -2 - 42 -0.168523 1 Cr d -2 95 0.168523 2 Cr d -2 - - Vector 28 Occ=0.000000D+00 E=-4.709548D-02 Symmetry=b1 - MO Center= -2.6D-14, -1.5D-15, 9.4D-06, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 77 -0.472249 2 Cr px 24 -0.472244 1 Cr px - - Vector 29 Occ=0.000000D+00 E=-4.709548D-02 Symmetry=b2 - MO Center= -2.2D-15, -3.6D-15, 9.4D-06, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 78 -0.472249 2 Cr py 25 -0.472244 1 Cr py - - Vector 30 Occ=0.000000D+00 E=-3.965901D-02 Symmetry=b2 - MO Center= 4.0D-16, -5.2D-15, -9.0D-06, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.376370 1 Cr py 78 -0.376365 2 Cr py - 28 -0.258451 1 Cr d -1 81 -0.258450 2 Cr d -1 - 33 -0.257799 1 Cr d -1 86 -0.257799 2 Cr d -1 - 38 -0.251366 1 Cr d -1 91 -0.251366 2 Cr d -1 - - Vector 31 Occ=0.000000D+00 E=-3.965901D-02 Symmetry=b1 - MO Center= -3.3D-16, 1.8D-15, -9.0D-06, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -0.376370 1 Cr px 77 0.376365 2 Cr px - 30 -0.258451 1 Cr d 1 83 -0.258450 2 Cr d 1 - 35 -0.257799 1 Cr d 1 88 -0.257799 2 Cr d 1 - 40 -0.251366 1 Cr d 1 93 -0.251366 2 Cr d 1 - - Vector 32 Occ=0.000000D+00 E=-2.522002D-03 Symmetry=a1 - MO Center= -9.0D-16, 5.2D-16, 1.1D-07, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 0.888307 2 Cr s 8 -0.888307 1 Cr s - 7 -0.387546 1 Cr s 60 0.387546 2 Cr s - 97 0.321226 2 Cr d 0 44 -0.321226 1 Cr d 0 - 26 -0.316418 1 Cr pz 79 -0.316417 2 Cr pz - 39 -0.283164 1 Cr d 0 92 0.283164 2 Cr d 0 - - Vector 33 Occ=0.000000D+00 E= 3.801179D-02 Symmetry=a1 - MO Center= -2.6D-15, -5.4D-16, -9.9D-07, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 79 -1.109549 2 Cr pz 26 1.109549 1 Cr pz - 8 -0.187608 1 Cr s 61 -0.187606 2 Cr s - 59 -0.160775 2 Cr s 6 -0.160774 1 Cr s - - Vector 34 Occ=0.000000D+00 E= 6.461136D-02 Symmetry=a1 - MO Center= -3.8D-13, -1.1D-13, 5.1D-06, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 9.926288 2 Cr s 8 -9.926281 1 Cr s - 79 -4.206565 2 Cr pz 26 -4.206559 1 Cr pz - 7 -3.114622 1 Cr s 60 3.114612 2 Cr s - 76 -0.778873 2 Cr pz 23 -0.778872 1 Cr pz - 97 0.473185 2 Cr d 0 44 -0.473183 1 Cr d 0 - - Vector 35 Occ=0.000000D+00 E= 7.659298D-02 Symmetry=b1 - MO Center= 3.8D-13, -9.9D-16, 4.1D-08, r^2= 8.6D+00 + MO Center= 2.2D-15, -2.7D-16, 4.3D-08, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.389321 1 Cr px 77 -2.389321 2 Cr px @@ -11977,147 +11783,468 @@ File balance: exchanges= 1 moved= 2 time= 0.0 88 -0.190543 2 Cr d 1 35 -0.190543 1 Cr d 1 83 -0.185353 2 Cr d 1 30 -0.185353 1 Cr d 1 - Vector 36 Occ=0.000000D+00 E= 7.659298D-02 Symmetry=b2 - MO Center= -1.0D-16, 1.1D-13, 4.1D-08, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 -2.389321 1 Cr py 78 2.389321 2 Cr py - 43 -0.582393 1 Cr d -1 96 -0.582393 2 Cr d -1 - 86 -0.190543 2 Cr d -1 33 -0.190543 1 Cr d -1 - 81 -0.185353 2 Cr d -1 28 -0.185353 1 Cr d -1 - Vector 37 Occ=0.000000D+00 E= 7.774455D-02 Symmetry=a1 - MO Center= -5.4D-30, -5.5D-31, -4.8D-06, r^2= 1.0D+01 + MO Center= -5.0D-31, 6.7D-31, -5.1D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 2.280932 2 Cr s 7 2.280915 1 Cr s - 8 -1.517127 1 Cr s 61 -1.517078 2 Cr s - 26 -1.366123 1 Cr pz 79 1.366101 2 Cr pz - 44 -0.556548 1 Cr d 0 97 -0.556546 2 Cr d 0 - 6 -0.267078 1 Cr s 59 -0.267078 2 Cr s + 60 -2.280932 2 Cr s 7 -2.280914 1 Cr s + 8 1.517129 1 Cr s 61 1.517077 2 Cr s + 26 1.366123 1 Cr pz 79 -1.366101 2 Cr pz + 44 0.556548 1 Cr d 0 97 0.556546 2 Cr d 0 + 6 0.267078 1 Cr s 59 0.267078 2 Cr s Vector 38 Occ=0.000000D+00 E= 1.647125D-01 Symmetry=a1 - MO Center= -1.6D-15, 4.7D-16, 1.1D-06, r^2= 5.7D+00 + MO Center= 2.6D-16, 5.2D-16, 1.1D-06, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 -0.571318 2 Cr d 2 46 -0.571316 1 Cr d 2 94 0.165839 2 Cr d 2 41 0.165839 1 Cr d 2 Vector 39 Occ=0.000000D+00 E= 1.647125D-01 Symmetry=a2 - MO Center= -5.1D-17, 9.2D-16, 1.1D-06, r^2= 5.7D+00 + MO Center= -1.3D-15, -6.0D-16, 1.1D-06, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 0.571318 2 Cr d -2 42 0.571316 1 Cr d -2 - 90 -0.165839 2 Cr d -2 37 -0.165839 1 Cr d -2 + 95 -0.571318 2 Cr d -2 42 -0.571316 1 Cr d -2 + 90 0.165839 2 Cr d -2 37 0.165839 1 Cr d -2 Vector 40 Occ=0.000000D+00 E= 2.155934D-01 Symmetry=b1 - MO Center= 3.0D-15, -2.2D-16, -1.1D-07, r^2= 7.2D+00 + MO Center= 3.6D-16, -3.0D-16, -1.1D-07, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 98 0.813150 2 Cr d 1 45 -0.813148 1 Cr d 1 24 -0.303444 1 Cr px 77 -0.303439 2 Cr px Vector 41 Occ=0.000000D+00 E= 2.155934D-01 Symmetry=b2 - MO Center= -2.7D-16, 7.6D-16, -1.1D-07, r^2= 7.2D+00 + MO Center= -4.7D-16, -1.0D-16, -1.1D-07, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 96 0.813150 2 Cr d -1 43 -0.813148 1 Cr d -1 - 25 0.303444 1 Cr py 78 0.303439 2 Cr py + 96 -0.813150 2 Cr d -1 43 0.813148 1 Cr d -1 + 25 -0.303444 1 Cr py 78 -0.303439 2 Cr py Vector 42 Occ=0.000000D+00 E= 2.389121D-01 Symmetry=a1 - MO Center= 5.3D-16, 4.2D-15, 2.9D-07, r^2= 7.2D+00 + MO Center= 1.4D-15, 1.1D-15, 3.1D-07, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.393550 1 Cr s 60 1.393547 2 Cr s + 7 -1.393550 1 Cr s 60 1.393546 2 Cr s 97 0.996380 2 Cr d 0 44 -0.996378 1 Cr d 0 8 0.817404 1 Cr s 61 -0.817402 2 Cr s 23 -0.562927 1 Cr pz 76 -0.562927 2 Cr pz 26 0.192351 1 Cr pz 79 0.192347 2 Cr pz Vector 43 Occ=0.000000D+00 E= 2.459776D-01 Symmetry=a1 - MO Center= 2.0D-15, 1.0D-15, -1.1D-06, r^2= 7.3D+00 + MO Center= 1.9D-15, 1.5D-15, -1.1D-06, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 -1.245813 1 Cr d 2 99 1.245813 2 Cr d 2 + 46 1.245813 1 Cr d 2 99 -1.245813 2 Cr d 2 Vector 44 Occ=0.000000D+00 E= 2.459777D-01 Symmetry=a2 - MO Center= 2.2D-15, 8.6D-16, -1.1D-06, r^2= 7.3D+00 + MO Center= 6.2D-15, 4.6D-15, -1.1D-06, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 1.245813 1 Cr d -2 95 -1.245813 2 Cr d -2 - Vector 45 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b1 - MO Center= 8.6D-16, -1.1D-15, 3.4D-06, r^2= 9.3D+00 + Vector 45 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b2 + MO Center= -6.0D-15, -1.1D-16, 3.6D-06, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 4.155848 2 Cr py 25 -4.155846 1 Cr py + 96 -2.174075 2 Cr d -1 43 -2.174074 1 Cr d -1 + 38 0.175331 1 Cr d -1 91 0.175331 2 Cr d -1 + + Vector 46 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b1 + MO Center= -6.1D-16, -4.4D-15, 3.6D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 4.155848 2 Cr px 24 -4.155846 1 Cr px 98 2.174075 2 Cr d 1 45 2.174074 1 Cr d 1 40 -0.175331 1 Cr d 1 93 -0.175331 2 Cr d 1 - Vector 46 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b2 - MO Center= -1.7D-15, -2.5D-15, 3.4D-06, r^2= 9.3D+00 + Vector 47 Occ=0.000000D+00 E= 2.948664D-01 Symmetry=a1 + MO Center= 2.5D-14, 2.5D-14, 7.9D-06, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 -3.708704 2 Cr pz 26 3.708636 1 Cr pz + 7 -2.987790 1 Cr s 60 -2.987690 2 Cr s + 97 2.221595 2 Cr d 0 44 2.221583 1 Cr d 0 + 61 1.473989 2 Cr s 8 1.473880 1 Cr s + 23 -0.583757 1 Cr pz 76 0.583741 2 Cr pz + + Vector 48 Occ=0.000000D+00 E= 2.993562D-01 Symmetry=b1 + MO Center= -2.6D-14, 9.6D-16, -3.9D-06, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 1.039564 2 Cr px 21 1.039564 1 Cr px + 24 -0.555573 1 Cr px 77 -0.555555 2 Cr px + 45 0.440246 1 Cr d 1 98 -0.440237 2 Cr d 1 + 18 -0.317914 1 Cr px 71 -0.317914 2 Cr px + + Vector 49 Occ=0.000000D+00 E= 2.993562D-01 Symmetry=b2 + MO Center= 1.9D-15, -2.6D-14, -3.9D-06, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 1.039564 2 Cr py 22 1.039564 1 Cr py + 25 -0.555573 1 Cr py 78 -0.555555 2 Cr py + 43 -0.440246 1 Cr d -1 96 0.440237 2 Cr d -1 + 19 -0.317914 1 Cr py 72 -0.317914 2 Cr py + + Vector 50 Occ=0.000000D+00 E= 3.085682D-01 Symmetry=a1 + MO Center= -2.3D-29, 5.7D-30, -8.7D-06, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 12.503128 1 Cr s 61 -12.503116 2 Cr s + 60 -12.139771 2 Cr s 7 12.139746 1 Cr s + 26 8.044266 1 Cr pz 79 8.044235 2 Cr pz + 76 2.017009 2 Cr pz 23 2.017004 1 Cr pz + 44 1.617548 1 Cr d 0 97 -1.617529 2 Cr d 0 + + Vector 51 Occ=0.000000D+00 E= 3.985414D-01 Symmetry=a1 + MO Center= -4.9D-16, -6.0D-16, -6.1D-07, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.757071 1 Cr s 60 -1.757065 2 Cr s + 97 1.426503 2 Cr d 0 44 1.426502 1 Cr d 0 + 79 -1.260074 2 Cr pz 26 1.260071 1 Cr pz + 61 1.021539 2 Cr s 8 1.021534 1 Cr s + 76 -0.857533 2 Cr pz 23 0.857531 1 Cr pz + + Vector 52 Occ=0.000000D+00 E= 5.333267D-01 Symmetry=b1 + MO Center= 8.4D-16, -1.6D-16, -3.2D-07, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 2.318076 2 Cr px 24 -2.318076 1 Cr px + 45 2.001999 1 Cr d 1 98 2.001999 2 Cr d 1 + 21 -1.976283 1 Cr px 74 1.976283 2 Cr px + 18 0.364731 1 Cr px 71 -0.364731 2 Cr px + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.698881D+00 Symmetry=b2 + MO Center= 4.9D-33, 2.5D-18, 9.9D-07, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 0.549868 2 Cr py 19 0.549867 1 Cr py + 66 -0.252736 2 Cr py 13 -0.252736 1 Cr py + 69 0.226217 2 Cr py 16 0.226217 1 Cr py + + Vector 15 Occ=1.000000D+00 E=-1.698881D+00 Symmetry=b1 + MO Center= 2.5D-18, -8.6D-34, 9.9D-07, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.549868 2 Cr px 18 0.549867 1 Cr px + 65 -0.252736 2 Cr px 12 -0.252736 1 Cr px + 68 0.226217 2 Cr px 15 0.226217 1 Cr px + + Vector 16 Occ=1.000000D+00 E=-1.654145D+00 Symmetry=b1 + MO Center= 6.9D-19, 4.9D-33, -9.6D-07, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.564179 1 Cr px 71 -0.564179 2 Cr px + 12 -0.259372 1 Cr px 65 0.259372 2 Cr px + 15 0.234031 1 Cr px 68 -0.234031 2 Cr px + + Vector 17 Occ=1.000000D+00 E=-1.654145D+00 Symmetry=b2 + MO Center= -1.5D-34, 6.8D-19, -9.6D-07, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.564179 1 Cr py 72 0.564179 2 Cr py + 13 0.259372 1 Cr py 66 -0.259372 2 Cr py + 16 -0.234031 1 Cr py 69 0.234031 2 Cr py + + Vector 18 Occ=1.000000D+00 E=-1.576912D+00 Symmetry=a1 + MO Center= -2.6D-16, -1.6D-16, -2.8D-07, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.586374 1 Cr pz 73 0.586374 2 Cr pz + 14 -0.268077 1 Cr pz 67 -0.268077 2 Cr pz + 17 0.244364 1 Cr pz 70 0.244364 2 Cr pz + + Vector 19 Occ=1.000000D+00 E=-2.371240D-01 Symmetry=b2 + MO Center= 1.1D-33, 6.6D-18, 3.6D-07, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 -0.284386 2 Cr d -1 33 0.284386 1 Cr d -1 + 81 -0.270643 2 Cr d -1 28 0.270643 1 Cr d -1 + 91 -0.244156 2 Cr d -1 38 0.244156 1 Cr d -1 + + Vector 20 Occ=1.000000D+00 E=-2.371240D-01 Symmetry=b1 + MO Center= 6.5D-18, 5.6D-33, 3.6D-07, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 88 0.284386 2 Cr d 1 35 -0.284386 1 Cr d 1 + 83 0.270643 2 Cr d 1 30 -0.270643 1 Cr d 1 + 93 0.244156 2 Cr d 1 40 -0.244156 1 Cr d 1 + + Vector 21 Occ=1.000000D+00 E=-2.284645D-01 Symmetry=a1 + MO Center= -4.2D-16, -2.2D-16, 3.9D-07, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 87 -0.285099 2 Cr d 0 34 -0.285099 1 Cr d 0 + 82 -0.266430 2 Cr d 0 29 -0.266430 1 Cr d 0 + 92 -0.215403 2 Cr d 0 39 -0.215403 1 Cr d 0 + 7 0.185651 1 Cr s 60 0.185651 2 Cr s + + Vector 22 Occ=1.000000D+00 E=-1.601173D-01 Symmetry=a1 + MO Center= -3.8D-16, -1.2D-16, 8.5D-07, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 -0.275587 2 Cr d 2 36 -0.275586 1 Cr d 2 + 84 -0.270366 2 Cr d 2 31 -0.270365 1 Cr d 2 + 94 -0.257843 2 Cr d 2 41 -0.257842 1 Cr d 2 + + Vector 23 Occ=1.000000D+00 E=-1.601172D-01 Symmetry=a2 + MO Center= -1.1D-16, -1.7D-16, 8.5D-07, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 0.275586 2 Cr d -2 32 0.275586 1 Cr d -2 + 80 0.270366 2 Cr d -2 27 0.270365 1 Cr d -2 + 90 0.257843 2 Cr d -2 37 0.257842 1 Cr d -2 + + Vector 24 Occ=1.000000D+00 E=-1.543842D-01 Symmetry=a1 + MO Center= 1.3D-16, 2.4D-16, 3.2D-06, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 0.310636 2 Cr s 7 0.310634 1 Cr s + 61 0.290238 2 Cr s 8 0.290237 1 Cr s + 59 -0.262696 2 Cr s 6 -0.262696 1 Cr s + 58 -0.192947 2 Cr s 5 -0.192946 1 Cr s + + Vector 25 Occ=0.000000D+00 E=-8.187991D-02 Symmetry=a1 + MO Center= 9.0D-16, 9.3D-16, -1.7D-06, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.445698 1 Cr s 61 1.445697 2 Cr s + 7 -0.666381 1 Cr s 60 0.666381 2 Cr s + 6 0.177543 1 Cr s 59 -0.177542 2 Cr s + 26 -0.150253 1 Cr pz 79 -0.150252 2 Cr pz + + Vector 26 Occ=0.000000D+00 E=-8.023772D-02 Symmetry=a1 + MO Center= -8.7D-17, -1.9D-16, -8.2D-07, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.309624 1 Cr d 2 89 0.309623 2 Cr d 2 + 31 -0.305199 1 Cr d 2 84 0.305199 2 Cr d 2 + 41 -0.273231 1 Cr d 2 94 0.273230 2 Cr d 2 + 46 -0.168523 1 Cr d 2 99 0.168523 2 Cr d 2 + + Vector 27 Occ=0.000000D+00 E=-8.023764D-02 Symmetry=a2 + MO Center= 1.4D-15, 2.3D-16, -8.2D-07, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.309623 1 Cr d -2 85 -0.309623 2 Cr d -2 + 27 0.305199 1 Cr d -2 80 -0.305199 2 Cr d -2 + 37 0.273231 1 Cr d -2 90 -0.273230 2 Cr d -2 + 42 0.168523 1 Cr d -2 95 -0.168523 2 Cr d -2 + + Vector 28 Occ=0.000000D+00 E=-4.709548D-02 Symmetry=b1 + MO Center= -1.6D-16, 2.1D-17, 1.0D-05, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.472249 2 Cr px 24 0.472244 1 Cr px + + Vector 29 Occ=0.000000D+00 E=-4.709548D-02 Symmetry=b2 + MO Center= -1.8D-16, -1.8D-16, 1.0D-05, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 0.472249 2 Cr py 25 0.472244 1 Cr py + + Vector 30 Occ=0.000000D+00 E=-3.965902D-02 Symmetry=b2 + MO Center= -1.2D-15, 7.6D-16, -9.6D-06, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.376370 1 Cr py 78 -0.376364 2 Cr py + 28 -0.258451 1 Cr d -1 81 -0.258450 2 Cr d -1 + 33 -0.257799 1 Cr d -1 86 -0.257799 2 Cr d -1 + 38 -0.251366 1 Cr d -1 91 -0.251366 2 Cr d -1 + + Vector 31 Occ=0.000000D+00 E=-3.965902D-02 Symmetry=b1 + MO Center= 8.1D-16, -6.0D-16, -9.6D-06, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 -0.376370 1 Cr px 77 0.376364 2 Cr px + 30 -0.258451 1 Cr d 1 83 -0.258450 2 Cr d 1 + 35 -0.257799 1 Cr d 1 88 -0.257799 2 Cr d 1 + 40 -0.251366 1 Cr d 1 93 -0.251366 2 Cr d 1 + + Vector 32 Occ=0.000000D+00 E=-2.522016D-03 Symmetry=a1 + MO Center= -4.2D-16, -1.9D-16, 1.2D-07, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 -0.888307 2 Cr s 8 0.888306 1 Cr s + 7 0.387546 1 Cr s 60 -0.387546 2 Cr s + 97 -0.321226 2 Cr d 0 44 0.321226 1 Cr d 0 + 26 0.316418 1 Cr pz 79 0.316417 2 Cr pz + 39 0.283164 1 Cr d 0 92 -0.283164 2 Cr d 0 + + Vector 33 Occ=0.000000D+00 E= 3.801179D-02 Symmetry=a1 + MO Center= 2.5D-32, 2.4D-31, -1.0D-06, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.109549 2 Cr pz 26 -1.109549 1 Cr pz + 8 0.187608 1 Cr s 61 0.187606 2 Cr s + 59 0.160775 2 Cr s 6 0.160774 1 Cr s + + Vector 34 Occ=0.000000D+00 E= 6.461136D-02 Symmetry=a1 + MO Center= -5.8D-17, -5.8D-17, 5.4D-06, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 -9.926288 2 Cr s 8 9.926281 1 Cr s + 79 4.206565 2 Cr pz 26 4.206559 1 Cr pz + 7 3.114622 1 Cr s 60 -3.114611 2 Cr s + 76 0.778873 2 Cr pz 23 0.778872 1 Cr pz + 97 -0.473185 2 Cr d 0 44 0.473183 1 Cr d 0 + + Vector 35 Occ=0.000000D+00 E= 7.659298D-02 Symmetry=b2 + MO Center= -3.2D-16, -1.7D-15, 4.3D-08, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.389321 1 Cr py 78 -2.389321 2 Cr py + 43 0.582393 1 Cr d -1 96 0.582393 2 Cr d -1 + 86 0.190543 2 Cr d -1 33 0.190543 1 Cr d -1 + 81 0.185353 2 Cr d -1 28 0.185353 1 Cr d -1 + + Vector 36 Occ=0.000000D+00 E= 7.659298D-02 Symmetry=b1 + MO Center= -1.8D-15, 1.0D-16, 4.3D-08, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.389321 1 Cr px 77 -2.389321 2 Cr px + 45 -0.582393 1 Cr d 1 98 -0.582393 2 Cr d 1 + 88 -0.190543 2 Cr d 1 35 -0.190543 1 Cr d 1 + 83 -0.185353 2 Cr d 1 30 -0.185353 1 Cr d 1 + + Vector 37 Occ=0.000000D+00 E= 7.774455D-02 Symmetry=a1 + MO Center= -2.8D-31, -1.3D-30, -5.1D-06, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 -2.280932 2 Cr s 7 -2.280914 1 Cr s + 8 1.517129 1 Cr s 61 1.517077 2 Cr s + 26 1.366123 1 Cr pz 79 -1.366101 2 Cr pz + 44 0.556548 1 Cr d 0 97 0.556546 2 Cr d 0 + 6 0.267078 1 Cr s 59 0.267078 2 Cr s + + Vector 38 Occ=0.000000D+00 E= 1.647125D-01 Symmetry=a1 + MO Center= 1.0D-16, 1.9D-16, 1.1D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.571318 2 Cr d 2 46 0.571316 1 Cr d 2 + 94 -0.165839 2 Cr d 2 41 -0.165839 1 Cr d 2 + + Vector 39 Occ=0.000000D+00 E= 1.647125D-01 Symmetry=a2 + MO Center= 2.6D-15, 2.2D-16, 1.1D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 -0.571318 2 Cr d -2 42 -0.571316 1 Cr d -2 + 90 0.165839 2 Cr d -2 37 0.165839 1 Cr d -2 + + Vector 40 Occ=0.000000D+00 E= 2.155934D-01 Symmetry=b1 + MO Center= 3.1D-16, -3.5D-16, -1.1D-07, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 98 0.813150 2 Cr d 1 45 -0.813148 1 Cr d 1 + 24 -0.303444 1 Cr px 77 -0.303439 2 Cr px + + Vector 41 Occ=0.000000D+00 E= 2.155934D-01 Symmetry=b2 + MO Center= -5.1D-17, 7.4D-17, -1.1D-07, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 96 0.813150 2 Cr d -1 43 -0.813148 1 Cr d -1 + 25 0.303444 1 Cr py 78 0.303439 2 Cr py + + Vector 42 Occ=0.000000D+00 E= 2.389121D-01 Symmetry=a1 + MO Center= 2.1D-15, 1.9D-15, 3.1D-07, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.393550 1 Cr s 60 -1.393546 2 Cr s + 97 -0.996380 2 Cr d 0 44 0.996378 1 Cr d 0 + 8 -0.817404 1 Cr s 61 0.817402 2 Cr s + 23 0.562927 1 Cr pz 76 0.562927 2 Cr pz + 26 -0.192351 1 Cr pz 79 -0.192347 2 Cr pz + + Vector 43 Occ=0.000000D+00 E= 2.459776D-01 Symmetry=a1 + MO Center= 3.4D-15, 8.7D-16, -1.1D-06, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -1.245813 1 Cr d 2 99 1.245813 2 Cr d 2 + + Vector 44 Occ=0.000000D+00 E= 2.459777D-01 Symmetry=a2 + MO Center= -3.5D-16, 3.2D-15, -1.1D-06, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.245813 1 Cr d -2 95 -1.245813 2 Cr d -2 + + Vector 45 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b2 + MO Center= 4.9D-16, -2.6D-15, 3.6D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 -4.155848 2 Cr py 25 4.155846 1 Cr py 96 2.174075 2 Cr d -1 43 2.174074 1 Cr d -1 38 -0.175331 1 Cr d -1 91 -0.175331 2 Cr d -1 - Vector 47 Occ=0.000000D+00 E= 2.948664D-01 Symmetry=a1 - MO Center= 3.0D-14, 2.4D-14, 7.5D-06, r^2= 9.5D+00 + Vector 46 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b1 + MO Center= -5.1D-15, -2.9D-15, 3.6D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 3.708703 2 Cr pz 26 -3.708638 1 Cr pz - 7 2.987787 1 Cr s 60 2.987693 2 Cr s - 97 -2.221595 2 Cr d 0 44 -2.221583 1 Cr d 0 - 61 -1.473986 2 Cr s 8 -1.473883 1 Cr s - 23 0.583757 1 Cr pz 76 -0.583742 2 Cr pz + 77 -4.155848 2 Cr px 24 4.155846 1 Cr px + 98 -2.174075 2 Cr d 1 45 -2.174074 1 Cr d 1 + 40 0.175331 1 Cr d 1 93 0.175331 2 Cr d 1 - Vector 48 Occ=0.000000D+00 E= 2.993562D-01 Symmetry=b2 - MO Center= 4.1D-16, -2.4D-14, -3.7D-06, r^2= 5.5D+00 + Vector 47 Occ=0.000000D+00 E= 2.948664D-01 Symmetry=a1 + MO Center= 2.6D-14, 2.6D-14, 7.9D-06, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 3.708704 2 Cr pz 26 -3.708636 1 Cr pz + 7 2.987790 1 Cr s 60 2.987690 2 Cr s + 97 -2.221595 2 Cr d 0 44 -2.221583 1 Cr d 0 + 61 -1.473989 2 Cr s 8 -1.473880 1 Cr s + 23 0.583757 1 Cr pz 76 -0.583741 2 Cr pz + + Vector 48 Occ=0.000000D+00 E= 2.993562D-01 Symmetry=b1 + MO Center= -2.6D-14, 2.0D-16, -3.9D-06, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 1.039564 2 Cr px 21 1.039564 1 Cr px + 24 -0.555573 1 Cr px 77 -0.555555 2 Cr px + 45 0.440246 1 Cr d 1 98 -0.440237 2 Cr d 1 + 18 -0.317914 1 Cr px 71 -0.317914 2 Cr px + + Vector 49 Occ=0.000000D+00 E= 2.993562D-01 Symmetry=b2 + MO Center= -2.5D-15, -2.6D-14, -3.9D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 75 -1.039564 2 Cr py 22 -1.039564 1 Cr py - 25 0.555572 1 Cr py 78 0.555555 2 Cr py + 25 0.555573 1 Cr py 78 0.555555 2 Cr py 43 0.440246 1 Cr d -1 96 -0.440237 2 Cr d -1 19 0.317914 1 Cr py 72 0.317914 2 Cr py - Vector 49 Occ=0.000000D+00 E= 2.993562D-01 Symmetry=b1 - MO Center= -2.8D-14, -6.0D-16, -3.7D-06, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 74 -1.039564 2 Cr px 21 -1.039564 1 Cr px - 24 0.555572 1 Cr px 77 0.555555 2 Cr px - 45 -0.440246 1 Cr d 1 98 0.440237 2 Cr d 1 - 18 0.317914 1 Cr px 71 0.317914 2 Cr px - Vector 50 Occ=0.000000D+00 E= 3.085682D-01 Symmetry=a1 - MO Center= 1.8D-17, 1.8D-17, -8.2D-06, r^2= 1.3D+01 + MO Center= 3.8D-29, -4.0D-30, -8.7D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 12.503128 1 Cr s 61 -12.503116 2 Cr s - 60 -12.139771 2 Cr s 7 12.139748 1 Cr s - 26 8.044265 1 Cr pz 79 8.044236 2 Cr pz - 76 2.017009 2 Cr pz 23 2.017004 1 Cr pz - 44 1.617548 1 Cr d 0 97 -1.617530 2 Cr d 0 + 8 -12.503128 1 Cr s 61 12.503116 2 Cr s + 60 12.139771 2 Cr s 7 -12.139746 1 Cr s + 26 -8.044266 1 Cr pz 79 -8.044235 2 Cr pz + 76 -2.017009 2 Cr pz 23 -2.017004 1 Cr pz + 44 -1.617548 1 Cr d 0 97 1.617529 2 Cr d 0 Vector 51 Occ=0.000000D+00 E= 3.985414D-01 Symmetry=a1 - MO Center= -4.3D-16, -4.3D-16, -5.8D-07, r^2= 5.2D+00 + MO Center= -4.6D-16, -3.9D-16, -6.1D-07, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.757071 1 Cr s 60 1.757065 2 Cr s 97 -1.426503 2 Cr d 0 44 -1.426502 1 Cr d 0 79 1.260074 2 Cr pz 26 -1.260071 1 Cr pz - 61 -1.021539 2 Cr s 8 -1.021535 1 Cr s + 61 -1.021539 2 Cr s 8 -1.021534 1 Cr s 76 0.857533 2 Cr pz 23 -0.857531 1 Cr pz - Vector 52 Occ=0.000000D+00 E= 5.333267D-01 Symmetry=b2 - MO Center= -4.1D-16, -2.1D-17, -3.0D-07, r^2= 5.3D+00 + Vector 52 Occ=0.000000D+00 E= 5.333267D-01 Symmetry=b1 + MO Center= -9.5D-17, -3.1D-16, -3.2D-07, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 2.318076 2 Cr py 25 -2.318076 1 Cr py - 43 -2.001999 1 Cr d -1 96 -2.001999 2 Cr d -1 - 22 -1.976284 1 Cr py 75 1.976283 2 Cr py - 19 0.364731 1 Cr py 72 -0.364731 2 Cr py + 77 -2.318076 2 Cr px 24 2.318076 1 Cr px + 45 -2.001999 1 Cr d 1 98 -2.001999 2 Cr d 1 + 21 1.976283 1 Cr px 74 -1.976283 2 Cr px + 18 -0.364731 1 Cr px 71 0.364731 2 Cr px alpha - beta orbital overlaps @@ -12140,17 +12267,17 @@ File balance: exchanges= 1 moved= 2 time= 0.0 alpha 31 32 33 34 35 36 37 38 39 40 - beta 31 32 33 34 36 35 37 38 39 41 + beta 31 32 33 34 35 36 37 38 39 40 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 44 45 46 47 48 49 50 + beta 41 42 43 44 45 46 47 48 49 50 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 52 53 54 55 56 57 58 59 60 + beta 51 52 53 54 55 56 58 57 59 60 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 @@ -12160,12 +12287,12 @@ File balance: exchanges= 1 moved= 2 time= 0.0 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 75 76 77 78 79 80 + beta 71 73 72 74 75 76 77 78 79 80 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 81 82 83 84 85 86 87 88 89 90 - beta 81 82 83 84 85 86 87 88 89 90 + beta 81 82 83 85 84 86 87 89 88 90 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 @@ -12175,7 +12302,7 @@ File balance: exchanges= 1 moved= 2 time= 0.0 alpha 101 102 103 104 105 106 - beta 102 101 103 104 105 106 + beta 101 102 103 104 105 106 overlap 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- @@ -12190,8 +12317,8 @@ File balance: exchanges= 1 moved= 2 time= 0.0 moments of inertia (a.u.) ------------------ - 239.055260684688 0.000000000000 0.000000000000 - 0.000000000000 239.055260684688 0.000000000000 + 239.055272453125 0.000000000000 0.000000000000 + 0.000000000000 239.055272453125 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Multipole analysis of the density @@ -12203,17 +12330,17 @@ File balance: exchanges= 1 moved= 2 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.000022 -0.000011 -0.000011 0.000000 + 1 0 0 1 -0.000023 -0.000012 -0.000012 0.000000 2 2 0 0 -25.288777 -12.644388 -12.644388 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -25.288777 -12.644388 -12.644388 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -22.454327 -66.456958 -66.456958 110.459588 + 2 0 0 2 -22.454326 -66.456960 -66.456960 110.459594 - Parallel integral file used 72 records with 0 large values + Parallel integral file used 73 records with 0 large values Line search: step= 1.00 grad=-1.7D-04 hess= 1.1D-04 energy= -2088.382879 mode=downhill @@ -12240,7 +12367,7 @@ File balance: exchanges= 1 moved= 2 time= 0.0 cr 51.940500 - Effective nuclear repulsion energy (a.u.) 189.5565726912 + Effective nuclear repulsion energy (a.u.) 189.5565715553 Nuclear Dipole moment (a.u.) ---------------------------- @@ -12260,6 +12387,7 @@ File balance: exchanges= 1 moved= 2 time= 0.0 1 2 + NWChem DFT Module ----------------- @@ -12330,7 +12458,6 @@ File balance: exchanges= 1 moved= 2 time= 0.0 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-10 - Spatial weight screening/radius(au): 2.27D+01 Loading old vectors from job with title : @@ -12348,9 +12475,9 @@ Cr2 dimer - Closed Shell solution Orbital symmetries: 1 a1 2 a1 3 a1 4 a1 5 a1 - 6 a1 7 b1 8 b2 9 b1 10 b2 - 11 a1 12 a1 13 a1 14 b1 15 b2 - 16 b2 17 b1 18 a1 19 b1 20 b2 + 6 a1 7 b1 8 b2 9 b2 10 b1 + 11 a1 12 a1 13 a1 14 b2 15 b1 + 16 b1 17 b2 18 a1 19 b2 20 b1 21 a1 22 a1 23 a2 24 a1 25 a1 26 a1 27 a2 28 b1 29 b2 30 b2 31 b1 32 a1 33 a1 34 a1 @@ -12366,21 +12493,21 @@ Cr2 dimer - Closed Shell solution Orbital symmetries: 1 a1 2 a1 3 a1 4 a1 5 a1 - 6 a1 7 b2 8 b1 9 b2 10 b1 - 11 a1 12 a1 13 a1 14 b1 15 b2 - 16 b2 17 b1 18 a1 19 b1 20 b2 + 6 a1 7 b2 8 b1 9 b1 10 b2 + 11 a1 12 a1 13 a1 14 b2 15 b1 + 16 b1 17 b2 18 a1 19 b2 20 b1 21 a1 22 a1 23 a2 24 a1 25 a1 26 a1 27 a2 28 b1 29 b2 30 b2 31 b1 32 a1 33 a1 34 a1 - Time after variat. SCF: 299.1 + Time after variat. SCF: 122.4 sigma= .10D-02 eFermi= 0.00000 T*S= -9.75E-07 nel(1)= 24.00 nel(2)= 24.00 - Time prior to 1st pass: 299.1 + Time prior to 1st pass: 122.5 - Integral file = ./dft_cr2.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 83 Max. records in file = 24024 + Max. records in memory = 42 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 @@ -12390,42 +12517,53 @@ Cr2 dimer - Closed Shell solution File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./dft_cr2.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = 128126 + Max. records in memory = 13 Max. recs in file = 111204 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09192 T*S= -1.62E-47 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.09192 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 7.36 7355765 - Stack Space remaining (MW): 13.11 13106001 + Heap Space remaining (MW): 13.47 13467009 + Stack Space remaining (MW): 16.38 16382801 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2088.3828818527 -2.28D+03 2.23D-05 9.99D-06 306.4 + d= 0,ls=0.0,diis 1 -2088.3828818516 -2.28D+03 2.23D-05 9.99D-06 125.4 2.23D-05 9.99D-06 + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + sigma= .10D-02 eFermi= -0.09213 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 2 -2088.3828838632 -2.01D-06 1.75D-05 6.91D-06 125.9 + 1.75D-05 6.91D-06 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -12433,10 +12571,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09213 T*S= -1.32E-48 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 2 -2088.3828838650 -2.01D-06 1.75D-05 6.90D-06 307.5 - 1.75D-05 6.90D-06 + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09206 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 3 -2088.3828827566 1.11D-06 3.40D-05 1.36D-05 126.5 + 3.40D-05 1.36D-05 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -12449,12 +12594,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry fudging + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09200 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 4 -2088.3827876325 9.51D-05 3.03D-05 5.11D-04 127.1 + 3.03D-05 5.11D-04 + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09206 T*S= -2.92E-48 nel(1)= 24.00 nel(2)= 24.00 + Symmetry fudging - d= 0,ls=0.0,diis 3 -2088.3828829219 9.43D-07 3.36D-05 1.28D-05 308.6 - 3.36D-05 1.28D-05 + !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09201 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 5 -2088.3828857635 -9.81D-05 4.52D-07 3.47D-08 127.7 + 4.52D-07 3.47D-08 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -12469,131 +12632,103 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09200 T*S= -4.93E-48 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.09201 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 4 -2088.3827894804 9.34D-05 3.00D-05 5.02D-04 309.8 - 3.00D-05 5.02D-04 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09201 T*S= -4.96E-48 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 5 -2088.3828857645 -9.63D-05 4.54D-07 3.61D-08 310.9 - 4.54D-07 3.61D-08 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated - - sigma= .10D-02 eFermi= -0.09201 T*S= -4.85E-48 nel(1)= 24.00 nel(2)= 24.00 - - d= 0,ls=0.0,diis 6 -2088.3828857708 -6.32D-09 1.52D-07 1.81D-09 312.0 + d= 0,ls=0.0,diis 6 -2088.3828857696 -6.07D-09 1.52D-07 1.81D-09 128.3 1.52D-07 1.81D-09 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 44 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09201 T*S= -4.91E-48 nel(1)= 24.00 nel(2)= 24.00 + sigma= .10D-02 eFermi= -0.09201 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 7 -2088.3828857713 -4.61D-10 5.99D-08 7.29D-11 313.1 - 5.99D-08 7.29D-11 + d= 0,ls=0.0,diis 7 -2088.3828857700 -4.62D-10 6.00D-08 7.35D-11 128.9 + 6.00D-08 7.35D-11 - Total DFT energy = -2088.382885771269 - One electron energy = -3252.291572071180 - Coulomb energy = 1071.162268689377 - Exchange-Corr. energy = -96.810155080693 - Nuclear repulsion energy = 189.556572691227 + Total DFT energy = -2088.382885770016 + One electron energy = -3252.291569972328 + Coulomb energy = 1071.162267727099 + Exchange-Corr. energy = -96.810155080130 + Nuclear repulsion energy = 189.556571555343 - Numeric. integr. density = 48.000000491000 + Numeric. integr. density = 48.000000490996 - Total iterative time = 14.0s + Total iterative time = 6.4s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ + Vector 14 Occ=1.000000D+00 E=-1.698502D+00 Symmetry=b1 + MO Center= -5.7D-18, 1.3D-32, -4.1D-07, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.549936 1 Cr px 71 0.549935 2 Cr px + 12 -0.252773 1 Cr px 65 -0.252773 2 Cr px + 15 0.226268 1 Cr px 68 0.226268 2 Cr px + Vector 15 Occ=1.000000D+00 E=-1.698502D+00 Symmetry=b2 - MO Center= 4.4D-31, -1.3D-15, -3.9D-07, r^2= 9.3D-01 + MO Center= 6.2D-33, -5.7D-18, -4.1D-07, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.549936 1 Cr py 72 0.549935 2 Cr py 13 -0.252773 1 Cr py 66 -0.252773 2 Cr py 16 0.226268 1 Cr py 69 0.226268 2 Cr py - Vector 16 Occ=1.000000D+00 E=-1.654236D+00 Symmetry=b1 - MO Center= -5.3D-17, -3.0D-31, 3.8D-07, r^2= 9.6D-01 + Vector 16 Occ=1.000000D+00 E=-1.654236D+00 Symmetry=b2 + MO Center= 4.8D-35, 6.8D-19, 4.0D-07, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 -0.564122 2 Cr py 19 0.564122 1 Cr py + 66 0.259355 2 Cr py 13 -0.259355 1 Cr py + 69 -0.234017 2 Cr py 16 0.234017 1 Cr py + + Vector 17 Occ=1.000000D+00 E=-1.654236D+00 Symmetry=b1 + MO Center= 6.8D-19, 4.9D-33, 4.0D-07, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.564122 2 Cr px 18 -0.564122 1 Cr px 65 -0.259355 2 Cr px 12 0.259355 1 Cr px 68 0.234017 2 Cr px 15 -0.234017 1 Cr px - Vector 17 Occ=1.000000D+00 E=-1.654236D+00 Symmetry=b2 - MO Center= -2.9D-31, 1.2D-16, 3.8D-07, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 0.564122 2 Cr py 19 -0.564122 1 Cr py - 66 -0.259355 2 Cr py 13 0.259355 1 Cr py - 69 0.234017 2 Cr py 16 -0.234017 1 Cr py - Vector 18 Occ=1.000000D+00 E=-1.577696D+00 Symmetry=a1 - MO Center= -2.4D-16, -2.4D-16, 1.1D-07, r^2= 9.9D-01 + MO Center= -2.5D-16, -2.7D-16, 1.2D-07, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.586195 2 Cr pz 20 0.586194 1 Cr pz - 67 -0.268017 2 Cr pz 14 -0.268017 1 Cr pz - 70 0.244286 2 Cr pz 17 0.244286 1 Cr pz + 73 -0.586195 2 Cr pz 20 -0.586194 1 Cr pz + 67 0.268017 2 Cr pz 14 0.268017 1 Cr pz + 70 -0.244286 2 Cr pz 17 -0.244286 1 Cr pz Vector 19 Occ=1.000000D+00 E=-2.365225D-01 Symmetry=b2 - MO Center= -5.3D-32, 4.8D-16, -1.5D-07, r^2= 1.2D+00 + MO Center= -3.5D-32, 2.3D-16, -1.6D-07, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.284248 1 Cr d -1 86 -0.284248 2 Cr d -1 - 28 0.270593 1 Cr d -1 81 -0.270593 2 Cr d -1 - 38 0.244304 1 Cr d -1 91 -0.244304 2 Cr d -1 + 33 -0.284248 1 Cr d -1 86 0.284248 2 Cr d -1 + 28 -0.270593 1 Cr d -1 81 0.270593 2 Cr d -1 + 38 -0.244304 1 Cr d -1 91 0.244304 2 Cr d -1 Vector 20 Occ=1.000000D+00 E=-2.365225D-01 Symmetry=b1 - MO Center= 4.0D-17, 1.5D-33, -1.5D-07, r^2= 1.2D+00 + MO Center= 2.3D-16, -3.4D-32, -1.6D-07, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.284248 1 Cr d 1 88 -0.284248 2 Cr d 1 - 30 0.270593 1 Cr d 1 83 -0.270593 2 Cr d 1 - 40 0.244304 1 Cr d 1 93 -0.244304 2 Cr d 1 + 35 -0.284248 1 Cr d 1 88 0.284248 2 Cr d 1 + 30 -0.270593 1 Cr d 1 83 0.270593 2 Cr d 1 + 40 -0.244304 1 Cr d 1 93 0.244304 2 Cr d 1 Vector 21 Occ=1.000000D+00 E=-2.278862D-01 Symmetry=a1 - MO Center= 5.9D-16, -2.4D-15, -1.6D-07, r^2= 1.6D+00 + MO Center= -4.4D-16, -4.9D-16, -1.7D-07, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -0.285190 1 Cr d 0 87 -0.285190 2 Cr d 0 @@ -12602,15 +12737,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 60 0.184956 2 Cr s 7 0.184956 1 Cr s Vector 22 Occ=1.000000D+00 E=-1.597654D-01 Symmetry=a1 - MO Center= -4.4D-15, -1.2D-14, -3.5D-07, r^2= 1.5D+00 + MO Center= -3.0D-16, -3.7D-16, -3.6D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -0.275606 1 Cr d 2 89 -0.275606 2 Cr d 2 - 31 -0.270409 1 Cr d 2 84 -0.270409 2 Cr d 2 - 41 -0.257848 1 Cr d 2 94 -0.257848 2 Cr d 2 + 36 0.275606 1 Cr d 2 89 0.275606 2 Cr d 2 + 31 0.270409 1 Cr d 2 84 0.270409 2 Cr d 2 + 41 0.257848 1 Cr d 2 94 0.257848 2 Cr d 2 Vector 23 Occ=1.000000D+00 E=-1.597653D-01 Symmetry=a2 - MO Center= 2.0D-15, -2.3D-15, -3.5D-07, r^2= 1.5D+00 + MO Center= -2.6D-16, -4.4D-16, -3.6D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.275606 1 Cr d -2 85 0.275606 2 Cr d -2 @@ -12618,7 +12753,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 37 0.257848 1 Cr d -2 90 0.257848 2 Cr d -2 Vector 24 Occ=1.000000D+00 E=-1.545086D-01 Symmetry=a1 - MO Center= 1.1D-14, 2.3D-15, -1.3D-06, r^2= 4.6D+00 + MO Center= 2.0D-16, 2.1D-16, -1.4D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.311246 1 Cr s 60 0.311246 2 Cr s @@ -12627,15 +12762,15 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.193149 1 Cr s 58 -0.193148 2 Cr s Vector 25 Occ=0.000000D+00 E=-8.193619D-02 Symmetry=a1 - MO Center= 7.2D-29, 9.9D-30, 7.1D-07, r^2= 7.5D+00 + MO Center= -4.3D-31, -8.2D-32, 7.3D-07, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -1.441733 2 Cr s 8 1.441733 1 Cr s - 60 -0.664051 2 Cr s 7 0.664051 1 Cr s - 59 0.177681 2 Cr s 6 -0.177681 1 Cr s + 61 1.441733 2 Cr s 8 -1.441733 1 Cr s + 60 0.664051 2 Cr s 7 -0.664051 1 Cr s + 59 -0.177681 2 Cr s 6 0.177681 1 Cr s Vector 26 Occ=0.000000D+00 E=-8.035963D-02 Symmetry=a1 - MO Center= -6.4D-15, 1.1D-16, 3.4D-07, r^2= 1.4D+00 + MO Center= -4.3D-15, 2.2D-15, 3.5D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 0.309574 2 Cr d 2 36 -0.309574 1 Cr d 2 @@ -12643,29 +12778,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 94 0.273141 2 Cr d 2 41 -0.273141 1 Cr d 2 99 0.168349 2 Cr d 2 46 -0.168349 1 Cr d 2 - Vector 27 Occ=0.000000D+00 E=-8.035954D-02 Symmetry=a2 - MO Center= 8.0D-16, -6.8D-16, 3.4D-07, r^2= 1.4D+00 + Vector 27 Occ=0.000000D+00 E=-8.035955D-02 Symmetry=a2 + MO Center= -9.8D-16, -8.0D-16, 3.5D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 -0.309574 2 Cr d -2 32 0.309574 1 Cr d -2 - 80 -0.305148 2 Cr d -2 27 0.305148 1 Cr d -2 - 90 -0.273141 2 Cr d -2 37 0.273141 1 Cr d -2 - 95 -0.168349 2 Cr d -2 42 0.168349 1 Cr d -2 + 85 0.309574 2 Cr d -2 32 -0.309574 1 Cr d -2 + 80 0.305148 2 Cr d -2 27 -0.305148 1 Cr d -2 + 90 0.273141 2 Cr d -2 37 -0.273141 1 Cr d -2 + 95 0.168349 2 Cr d -2 42 -0.168349 1 Cr d -2 - Vector 28 Occ=0.000000D+00 E=-4.701947D-02 Symmetry=b2 - MO Center= -2.4D-15, 1.2D-14, -4.3D-06, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 -0.472426 1 Cr py 78 -0.472424 2 Cr py - - Vector 29 Occ=0.000000D+00 E=-4.701947D-02 Symmetry=b1 - MO Center= -9.0D-15, 2.0D-15, -4.3D-06, r^2= 5.9D+00 + Vector 28 Occ=0.000000D+00 E=-4.701947D-02 Symmetry=b1 + MO Center= -2.0D-16, -1.5D-18, -4.5D-06, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.472426 1 Cr px 77 0.472424 2 Cr px + Vector 29 Occ=0.000000D+00 E=-4.701947D-02 Symmetry=b2 + MO Center= -1.2D-16, -2.6D-17, -4.5D-06, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -0.472426 1 Cr py 78 -0.472424 2 Cr py + Vector 30 Occ=0.000000D+00 E=-3.995504D-02 Symmetry=b2 - MO Center= -2.0D-15, 1.1D-15, 4.2D-06, r^2= 3.1D+00 + MO Center= 1.4D-15, -2.1D-15, 4.3D-06, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.372767 2 Cr py 25 -0.372765 1 Cr py @@ -12674,7 +12809,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 91 0.251483 2 Cr d -1 38 0.251483 1 Cr d -1 Vector 31 Occ=0.000000D+00 E=-3.995504D-02 Symmetry=b1 - MO Center= 1.1D-14, 2.0D-15, 4.2D-06, r^2= 3.1D+00 + MO Center= 4.1D-15, 8.8D-16, 4.3D-06, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 0.372767 2 Cr px 24 -0.372765 1 Cr px @@ -12682,26 +12817,26 @@ File balance: exchanges= 0 moved= 0 time= 0.0 88 -0.258165 2 Cr d 1 35 -0.258165 1 Cr d 1 93 -0.251483 2 Cr d 1 40 -0.251483 1 Cr d 1 - Vector 32 Occ=0.000000D+00 E=-3.145543D-03 Symmetry=a1 - MO Center= 1.3D-15, -1.9D-15, -5.0D-08, r^2= 2.5D+00 + Vector 32 Occ=0.000000D+00 E=-3.145547D-03 Symmetry=a1 + MO Center= -4.3D-16, -8.0D-16, -5.2D-08, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.875897 1 Cr s 61 0.875896 2 Cr s + 8 -0.875896 1 Cr s 61 0.875896 2 Cr s 60 0.382682 2 Cr s 7 -0.382682 1 Cr s 44 -0.319655 1 Cr d 0 97 0.319655 2 Cr d 0 79 -0.311496 2 Cr pz 26 -0.311496 1 Cr pz 92 0.283181 2 Cr d 0 39 -0.283180 1 Cr d 0 Vector 33 Occ=0.000000D+00 E= 3.777627D-02 Symmetry=a1 - MO Center= 3.6D-30, 3.3D-30, 4.4D-07, r^2= 8.6D+00 + MO Center= 3.0D-30, 3.0D-30, 4.6D-07, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.103309 1 Cr pz 79 -1.103309 2 Cr pz - 61 -0.191110 2 Cr s 8 -0.191110 1 Cr s + 61 -0.191111 2 Cr s 8 -0.191110 1 Cr s 6 -0.160671 1 Cr s 59 -0.160671 2 Cr s Vector 34 Occ=0.000000D+00 E= 6.464384D-02 Symmetry=a1 - MO Center= -1.5D-13, -4.7D-14, -2.3D-06, r^2= 1.9D+01 + MO Center= -3.0D-30, -3.7D-30, -2.3D-06, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -9.908702 1 Cr s 61 9.908699 2 Cr s @@ -12711,7 +12846,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 44 -0.473401 1 Cr d 0 97 0.473400 2 Cr d 0 Vector 35 Occ=0.000000D+00 E= 7.643497D-02 Symmetry=b1 - MO Center= 1.5D-13, -1.3D-15, -1.5D-08, r^2= 8.6D+00 + MO Center= -1.7D-16, -3.9D-16, -1.6D-08, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 -2.381051 2 Cr px 24 2.381051 1 Cr px @@ -12720,7 +12855,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 30 -0.184979 1 Cr d 1 83 -0.184979 2 Cr d 1 Vector 36 Occ=0.000000D+00 E= 7.643497D-02 Symmetry=b2 - MO Center= 8.8D-16, 4.6D-14, -1.5D-08, r^2= 8.6D+00 + MO Center= -5.9D-16, -2.5D-16, -1.6D-08, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 -2.381051 2 Cr py 25 2.381051 1 Cr py @@ -12729,75 +12864,75 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.184979 1 Cr d -1 81 0.184979 2 Cr d -1 Vector 37 Occ=0.000000D+00 E= 7.783189D-02 Symmetry=a1 - MO Center= -3.3D-30, 2.2D-30, 2.1D-06, r^2= 1.0D+01 + MO Center= -1.1D-30, 2.0D-31, 2.2D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.278523 1 Cr s 60 2.278515 2 Cr s - 61 -1.515693 2 Cr s 8 -1.515671 1 Cr s - 79 1.362390 2 Cr pz 26 -1.362381 1 Cr pz - 97 -0.554927 2 Cr d 0 44 -0.554926 1 Cr d 0 - 59 -0.266820 2 Cr s 6 -0.266820 1 Cr s + 7 -2.278523 1 Cr s 60 -2.278515 2 Cr s + 61 1.515693 2 Cr s 8 1.515671 1 Cr s + 79 -1.362390 2 Cr pz 26 1.362380 1 Cr pz + 97 0.554927 2 Cr d 0 44 0.554926 1 Cr d 0 + 59 0.266820 2 Cr s 6 0.266819 1 Cr s Vector 38 Occ=0.000000D+00 E= 1.647766D-01 Symmetry=a1 - MO Center= -5.7D-16, -1.7D-15, -4.7D-07, r^2= 5.7D+00 + MO Center= -4.3D-16, -6.5D-16, -4.9D-07, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 -0.571419 1 Cr d 2 99 -0.571418 2 Cr d 2 - 41 0.165907 1 Cr d 2 94 0.165907 2 Cr d 2 + 46 0.571419 1 Cr d 2 99 0.571418 2 Cr d 2 + 41 -0.165907 1 Cr d 2 94 -0.165907 2 Cr d 2 Vector 39 Occ=0.000000D+00 E= 1.647767D-01 Symmetry=a2 - MO Center= -2.1D-15, -2.5D-16, -4.7D-07, r^2= 5.7D+00 + MO Center= 2.6D-15, -8.7D-17, -4.9D-07, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.571419 1 Cr d -2 95 -0.571418 2 Cr d -2 - 37 0.165907 1 Cr d -2 90 0.165907 2 Cr d -2 + 42 0.571419 1 Cr d -2 95 0.571418 2 Cr d -2 + 37 -0.165907 1 Cr d -2 90 -0.165907 2 Cr d -2 Vector 40 Occ=0.000000D+00 E= 2.156645D-01 Symmetry=b1 - MO Center= 1.6D-15, 2.1D-16, 4.5D-08, r^2= 7.2D+00 + MO Center= 2.8D-16, -3.9D-17, 4.7D-08, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.812501 1 Cr d 1 98 -0.812500 2 Cr d 1 - 77 0.303178 2 Cr px 24 0.303176 1 Cr px + 45 -0.812501 1 Cr d 1 98 0.812500 2 Cr d 1 + 77 -0.303179 2 Cr px 24 -0.303176 1 Cr px Vector 41 Occ=0.000000D+00 E= 2.156645D-01 Symmetry=b2 - MO Center= 6.3D-16, -5.7D-17, 4.5D-08, r^2= 7.2D+00 + MO Center= -3.1D-17, -4.8D-17, 4.7D-08, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 -0.812501 1 Cr d -1 96 0.812500 2 Cr d -1 - 78 0.303178 2 Cr py 25 0.303176 1 Cr py + 78 0.303179 2 Cr py 25 0.303176 1 Cr py Vector 42 Occ=0.000000D+00 E= 2.386063D-01 Symmetry=a1 - MO Center= 2.3D-15, 2.3D-15, -1.3D-07, r^2= 7.2D+00 + MO Center= 2.5D-15, 2.9D-15, -1.3D-07, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -1.376286 2 Cr s 7 1.376285 1 Cr s - 44 0.993741 1 Cr d 0 97 -0.993740 2 Cr d 0 - 61 0.833062 2 Cr s 8 -0.833061 1 Cr s - 76 0.562190 2 Cr pz 23 0.562190 1 Cr pz - 79 -0.203784 2 Cr pz 26 -0.203782 1 Cr pz + 60 1.376286 2 Cr s 7 -1.376285 1 Cr s + 44 -0.993741 1 Cr d 0 97 0.993740 2 Cr d 0 + 61 -0.833062 2 Cr s 8 0.833061 1 Cr s + 76 -0.562190 2 Cr pz 23 -0.562190 1 Cr pz + 79 0.203784 2 Cr pz 26 0.203782 1 Cr pz Vector 43 Occ=0.000000D+00 E= 2.459638D-01 Symmetry=a1 - MO Center= 1.2D-15, 1.5D-15, 4.7D-07, r^2= 7.3D+00 + MO Center= 1.1D-15, 1.5D-15, 4.9D-07, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 99 1.244323 2 Cr d 2 46 -1.244323 1 Cr d 2 Vector 44 Occ=0.000000D+00 E= 2.459638D-01 Symmetry=a2 - MO Center= 1.3D-15, 2.2D-15, 4.7D-07, r^2= 7.3D+00 + MO Center= 6.4D-16, 2.5D-15, 4.9D-07, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 1.244323 2 Cr d -2 42 -1.244323 1 Cr d -2 + 95 -1.244323 2 Cr d -2 42 1.244323 1 Cr d -2 Vector 45 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b2 - MO Center= -1.3D-15, -2.3D-15, -1.5D-06, r^2= 9.3D+00 + MO Center= -1.8D-16, -3.9D-15, -1.6D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -4.150737 1 Cr py 78 4.150736 2 Cr py - 43 -2.174493 1 Cr d -1 96 -2.174493 2 Cr d -1 - 91 0.174972 2 Cr d -1 38 0.174972 1 Cr d -1 + 25 4.150737 1 Cr py 78 -4.150736 2 Cr py + 43 2.174493 1 Cr d -1 96 2.174493 2 Cr d -1 + 91 -0.174972 2 Cr d -1 38 -0.174972 1 Cr d -1 Vector 46 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b1 - MO Center= -2.0D-15, -2.2D-15, -1.5D-06, r^2= 9.3D+00 + MO Center= -3.2D-15, -2.1D-15, -1.6D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 -4.150737 1 Cr px 77 4.150736 2 Cr px @@ -12805,45 +12940,45 @@ File balance: exchanges= 0 moved= 0 time= 0.0 93 -0.174972 2 Cr d 1 40 -0.174972 1 Cr d 1 Vector 47 Occ=0.000000D+00 E= 2.951067D-01 Symmetry=a1 - MO Center= 2.7D-14, 2.7D-14, -3.3D-06, r^2= 9.5D+00 + MO Center= 2.6D-14, 2.6D-14, -3.5D-06, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -3.700535 1 Cr pz 79 3.700506 2 Cr pz - 60 2.984743 2 Cr s 7 2.984702 1 Cr s - 44 -2.219519 1 Cr d 0 97 -2.219514 2 Cr d 0 - 8 -1.472478 1 Cr s 61 -1.472433 2 Cr s - 76 -0.587245 2 Cr pz 23 0.587238 1 Cr pz + 26 3.700535 1 Cr pz 79 -3.700505 2 Cr pz + 60 -2.984744 2 Cr s 7 -2.984701 1 Cr s + 44 2.219519 1 Cr d 0 97 2.219514 2 Cr d 0 + 8 1.472479 1 Cr s 61 1.472432 2 Cr s + 76 0.587245 2 Cr pz 23 -0.587238 1 Cr pz Vector 48 Occ=0.000000D+00 E= 2.993613D-01 Symmetry=b2 - MO Center= 1.6D-15, -2.5D-14, 1.6D-06, r^2= 5.5D+00 + MO Center= -2.5D-15, -2.5D-14, 1.7D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.039685 1 Cr py 75 -1.039685 2 Cr py - 78 0.555790 2 Cr py 25 0.555783 1 Cr py - 96 -0.439146 2 Cr d -1 43 0.439142 1 Cr d -1 - 72 0.317857 2 Cr py 19 0.317857 1 Cr py + 22 1.039685 1 Cr py 75 1.039685 2 Cr py + 78 -0.555790 2 Cr py 25 -0.555783 1 Cr py + 96 0.439146 2 Cr d -1 43 -0.439142 1 Cr d -1 + 72 -0.317857 2 Cr py 19 -0.317857 1 Cr py Vector 49 Occ=0.000000D+00 E= 2.993613D-01 Symmetry=b1 - MO Center= -2.7D-14, 1.4D-16, 1.6D-06, r^2= 5.5D+00 + MO Center= -2.6D-14, 1.6D-16, 1.7D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.039685 1 Cr px 74 1.039685 2 Cr px - 77 -0.555790 2 Cr px 24 -0.555783 1 Cr px - 98 -0.439146 2 Cr d 1 45 0.439142 1 Cr d 1 - 71 -0.317857 2 Cr px 18 -0.317857 1 Cr px + 21 -1.039685 1 Cr px 74 -1.039685 2 Cr px + 77 0.555790 2 Cr px 24 0.555783 1 Cr px + 98 0.439146 2 Cr d 1 45 -0.439142 1 Cr d 1 + 71 0.317857 2 Cr px 18 0.317857 1 Cr px Vector 50 Occ=0.000000D+00 E= 3.088096D-01 Symmetry=a1 - MO Center= 2.7D-17, 2.7D-17, 3.6D-06, r^2= 1.3D+01 + MO Center= 3.8D-31, 5.6D-30, 3.8D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 12.477256 2 Cr s 8 -12.477251 1 Cr s - 7 -12.086294 1 Cr s 60 12.086284 2 Cr s - 79 -8.035789 2 Cr pz 26 -8.035776 1 Cr pz + 7 -12.086294 1 Cr s 60 12.086283 2 Cr s + 79 -8.035789 2 Cr pz 26 -8.035775 1 Cr pz 23 -2.004578 1 Cr pz 76 -2.004576 2 Cr pz 97 1.617749 2 Cr d 0 44 -1.617741 1 Cr d 0 Vector 51 Occ=0.000000D+00 E= 3.977714D-01 Symmetry=a1 - MO Center= -4.3D-16, -4.3D-16, 2.6D-07, r^2= 5.2D+00 + MO Center= -3.7D-17, -1.3D-16, 2.7D-07, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 60 1.755646 2 Cr s 7 1.755644 1 Cr s @@ -12853,7 +12988,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 -0.854566 1 Cr pz 76 0.854565 2 Cr pz Vector 52 Occ=0.000000D+00 E= 5.326360D-01 Symmetry=b2 - MO Center= -5.8D-17, -2.8D-17, 1.3D-07, r^2= 5.3D+00 + MO Center= -5.3D-16, 5.9D-17, 1.4D-07, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.308663 1 Cr py 78 -2.308663 2 Cr py @@ -12865,8 +13000,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 DFT Final Beta Molecular Orbital Analysis ----------------------------------------- + Vector 14 Occ=1.000000D+00 E=-1.698502D+00 Symmetry=b2 + MO Center= -2.4D-33, -5.7D-18, -4.1D-07, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.549936 1 Cr py 72 0.549935 2 Cr py + 13 -0.252773 1 Cr py 66 -0.252773 2 Cr py + 16 0.226268 1 Cr py 69 0.226268 2 Cr py + Vector 15 Occ=1.000000D+00 E=-1.698502D+00 Symmetry=b1 - MO Center= -1.5D-16, 5.7D-31, -3.9D-07, r^2= 9.3D-01 + MO Center= -5.7D-18, -6.6D-33, -4.1D-07, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.549936 1 Cr px 71 -0.549935 2 Cr px @@ -12874,7 +13017,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 15 -0.226268 1 Cr px 68 -0.226268 2 Cr px Vector 16 Occ=1.000000D+00 E=-1.654236D+00 Symmetry=b2 - MO Center= 6.2D-32, 5.4D-17, 3.8D-07, r^2= 9.6D-01 + MO Center= -1.3D-34, 6.8D-19, 4.0D-07, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -0.564122 2 Cr py 19 0.564122 1 Cr py @@ -12882,7 +13025,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 69 -0.234017 2 Cr py 16 0.234017 1 Cr py Vector 17 Occ=1.000000D+00 E=-1.654236D+00 Symmetry=b1 - MO Center= -3.1D-17, 3.0D-31, 3.8D-07, r^2= 9.6D-01 + MO Center= 6.8D-19, 4.9D-33, 4.0D-07, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.564122 2 Cr px 18 -0.564122 1 Cr px @@ -12890,31 +13033,31 @@ File balance: exchanges= 0 moved= 0 time= 0.0 68 0.234017 2 Cr px 15 -0.234017 1 Cr px Vector 18 Occ=1.000000D+00 E=-1.577696D+00 Symmetry=a1 - MO Center= -2.4D-16, -2.4D-16, 1.1D-07, r^2= 9.9D-01 + MO Center= -3.1D-16, -2.8D-16, 1.2D-07, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -0.586195 2 Cr pz 20 -0.586194 1 Cr pz - 67 0.268017 2 Cr pz 14 0.268017 1 Cr pz - 70 -0.244286 2 Cr pz 17 -0.244286 1 Cr pz + 73 0.586195 2 Cr pz 20 0.586194 1 Cr pz + 67 -0.268017 2 Cr pz 14 -0.268017 1 Cr pz + 70 0.244286 2 Cr pz 17 0.244286 1 Cr pz - Vector 19 Occ=1.000000D+00 E=-2.365225D-01 Symmetry=b1 - MO Center= 2.1D-16, -4.6D-33, -1.5D-07, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.284248 1 Cr d 1 88 -0.284248 2 Cr d 1 - 30 0.270593 1 Cr d 1 83 -0.270593 2 Cr d 1 - 40 0.244304 1 Cr d 1 93 -0.244304 2 Cr d 1 - - Vector 20 Occ=1.000000D+00 E=-2.365225D-01 Symmetry=b2 - MO Center= -1.0D-31, 3.3D-17, -1.5D-07, r^2= 1.2D+00 + Vector 19 Occ=1.000000D+00 E=-2.365225D-01 Symmetry=b2 + MO Center= -2.2D-32, 2.3D-16, -1.6D-07, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.284248 1 Cr d -1 86 -0.284248 2 Cr d -1 28 0.270593 1 Cr d -1 81 -0.270593 2 Cr d -1 38 0.244304 1 Cr d -1 91 -0.244304 2 Cr d -1 + Vector 20 Occ=1.000000D+00 E=-2.365225D-01 Symmetry=b1 + MO Center= 2.3D-16, -2.4D-32, -1.6D-07, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.284248 1 Cr d 1 88 -0.284248 2 Cr d 1 + 30 0.270593 1 Cr d 1 83 -0.270593 2 Cr d 1 + 40 0.244304 1 Cr d 1 93 -0.244304 2 Cr d 1 + Vector 21 Occ=1.000000D+00 E=-2.278862D-01 Symmetry=a1 - MO Center= 1.7D-16, 2.5D-15, -1.6D-07, r^2= 1.6D+00 + MO Center= -4.7D-16, -3.8D-16, -1.7D-07, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -0.285190 1 Cr d 0 87 -0.285190 2 Cr d 0 @@ -12923,23 +13066,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 60 0.184956 2 Cr s 7 0.184956 1 Cr s Vector 22 Occ=1.000000D+00 E=-1.597654D-01 Symmetry=a1 - MO Center= 5.7D-16, 9.7D-15, -3.5D-07, r^2= 1.5D+00 + MO Center= -7.4D-16, 5.3D-16, -3.6D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.275606 1 Cr d 2 89 0.275606 2 Cr d 2 - 31 0.270409 1 Cr d 2 84 0.270409 2 Cr d 2 - 41 0.257848 1 Cr d 2 94 0.257848 2 Cr d 2 + 36 -0.275606 1 Cr d 2 89 -0.275606 2 Cr d 2 + 31 -0.270409 1 Cr d 2 84 -0.270409 2 Cr d 2 + 41 -0.257848 1 Cr d 2 94 -0.257848 2 Cr d 2 Vector 23 Occ=1.000000D+00 E=-1.597653D-01 Symmetry=a2 - MO Center= -1.5D-15, -1.0D-15, -3.5D-07, r^2= 1.5D+00 + MO Center= -4.4D-16, -1.1D-16, -3.6D-07, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.275606 1 Cr d -2 85 0.275606 2 Cr d -2 - 27 0.270409 1 Cr d -2 80 0.270409 2 Cr d -2 - 37 0.257848 1 Cr d -2 90 0.257848 2 Cr d -2 + 32 -0.275606 1 Cr d -2 85 -0.275606 2 Cr d -2 + 27 -0.270409 1 Cr d -2 80 -0.270409 2 Cr d -2 + 37 -0.257848 1 Cr d -2 90 -0.257848 2 Cr d -2 Vector 24 Occ=1.000000D+00 E=-1.545086D-01 Symmetry=a1 - MO Center= -1.5D-14, 7.5D-17, -1.3D-06, r^2= 4.6D+00 + MO Center= 2.3D-16, 1.7D-16, -1.4D-06, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.311246 1 Cr s 60 0.311246 2 Cr s @@ -12948,24 +13091,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.193149 1 Cr s 58 -0.193148 2 Cr s Vector 25 Occ=0.000000D+00 E=-8.193619D-02 Symmetry=a1 - MO Center= 7.1D-15, 1.1D-14, 7.1D-07, r^2= 7.5D+00 + MO Center= 1.0D-15, 9.6D-16, 7.3D-07, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 1.441733 2 Cr s 8 -1.441733 1 Cr s - 60 0.664051 2 Cr s 7 -0.664051 1 Cr s - 59 -0.177681 2 Cr s 6 0.177681 1 Cr s + 61 -1.441733 2 Cr s 8 1.441733 1 Cr s + 60 -0.664051 2 Cr s 7 0.664051 1 Cr s + 59 0.177681 2 Cr s 6 -0.177681 1 Cr s Vector 26 Occ=0.000000D+00 E=-8.035963D-02 Symmetry=a1 - MO Center= 5.4D-15, -6.5D-15, 3.4D-07, r^2= 1.4D+00 + MO Center= 5.6D-16, 9.8D-17, 3.5D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 -0.309574 2 Cr d 2 36 0.309574 1 Cr d 2 - 84 -0.305148 2 Cr d 2 31 0.305148 1 Cr d 2 - 94 -0.273141 2 Cr d 2 41 0.273141 1 Cr d 2 - 99 -0.168349 2 Cr d 2 46 0.168349 1 Cr d 2 + 89 0.309574 2 Cr d 2 36 -0.309574 1 Cr d 2 + 84 0.305148 2 Cr d 2 31 -0.305148 1 Cr d 2 + 94 0.273141 2 Cr d 2 41 -0.273141 1 Cr d 2 + 99 0.168349 2 Cr d 2 46 -0.168349 1 Cr d 2 - Vector 27 Occ=0.000000D+00 E=-8.035954D-02 Symmetry=a2 - MO Center= -2.3D-15, -2.6D-15, 3.4D-07, r^2= 1.4D+00 + Vector 27 Occ=0.000000D+00 E=-8.035955D-02 Symmetry=a2 + MO Center= 3.2D-17, -1.3D-15, 3.5D-07, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 -0.309574 2 Cr d -2 32 0.309574 1 Cr d -2 @@ -12973,29 +13116,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 90 -0.273141 2 Cr d -2 37 0.273141 1 Cr d -2 95 -0.168349 2 Cr d -2 42 0.168349 1 Cr d -2 - Vector 28 Occ=0.000000D+00 E=-4.701947D-02 Symmetry=b1 - MO Center= 1.5D-14, 6.8D-16, -4.3D-06, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.472426 1 Cr px 77 0.472424 2 Cr px - - Vector 29 Occ=0.000000D+00 E=-4.701947D-02 Symmetry=b2 - MO Center= 1.2D-15, -1.3D-14, -4.3D-06, r^2= 5.9D+00 + Vector 28 Occ=0.000000D+00 E=-4.701947D-02 Symmetry=b2 + MO Center= -2.2D-16, -9.6D-16, -4.5D-06, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.472426 1 Cr py 78 0.472424 2 Cr py - Vector 30 Occ=0.000000D+00 E=-3.995504D-02 Symmetry=b1 - MO Center= -1.4D-17, 4.3D-15, 4.2D-06, r^2= 3.1D+00 + Vector 29 Occ=0.000000D+00 E=-4.701947D-02 Symmetry=b1 + MO Center= 1.2D-17, -1.3D-17, -4.5D-06, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.372767 2 Cr px 24 -0.372765 1 Cr px - 83 -0.258802 2 Cr d 1 30 -0.258802 1 Cr d 1 - 88 -0.258165 2 Cr d 1 35 -0.258165 1 Cr d 1 - 93 -0.251483 2 Cr d 1 40 -0.251483 1 Cr d 1 + 24 -0.472426 1 Cr px 77 -0.472424 2 Cr px - Vector 31 Occ=0.000000D+00 E=-3.995504D-02 Symmetry=b2 - MO Center= 1.0D-15, 5.8D-15, 4.2D-06, r^2= 3.1D+00 + Vector 30 Occ=0.000000D+00 E=-3.995504D-02 Symmetry=b2 + MO Center= -2.5D-16, -7.9D-17, 4.3D-06, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 78 0.372767 2 Cr py 25 -0.372765 1 Cr py @@ -13003,26 +13137,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 86 0.258165 2 Cr d -1 33 0.258165 1 Cr d -1 91 0.251483 2 Cr d -1 38 0.251483 1 Cr d -1 - Vector 32 Occ=0.000000D+00 E=-3.145543D-03 Symmetry=a1 - MO Center= 4.8D-16, 8.0D-16, -5.0D-08, r^2= 2.5D+00 + Vector 31 Occ=0.000000D+00 E=-3.995504D-02 Symmetry=b1 + MO Center= 2.1D-16, 1.4D-15, 4.3D-06, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.875897 1 Cr s 61 -0.875896 2 Cr s - 60 -0.382682 2 Cr s 7 0.382682 1 Cr s - 44 0.319655 1 Cr d 0 97 -0.319655 2 Cr d 0 - 79 0.311496 2 Cr pz 26 0.311496 1 Cr pz - 92 -0.283181 2 Cr d 0 39 0.283180 1 Cr d 0 + 77 0.372767 2 Cr px 24 -0.372765 1 Cr px + 83 -0.258802 2 Cr d 1 30 -0.258802 1 Cr d 1 + 88 -0.258165 2 Cr d 1 35 -0.258165 1 Cr d 1 + 93 -0.251483 2 Cr d 1 40 -0.251483 1 Cr d 1 + + Vector 32 Occ=0.000000D+00 E=-3.145547D-03 Symmetry=a1 + MO Center= -3.7D-16, -4.3D-16, -5.2D-08, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.875896 1 Cr s 61 0.875896 2 Cr s + 60 0.382682 2 Cr s 7 -0.382682 1 Cr s + 44 -0.319655 1 Cr d 0 97 0.319655 2 Cr d 0 + 79 -0.311496 2 Cr pz 26 -0.311496 1 Cr pz + 92 0.283181 2 Cr d 0 39 -0.283180 1 Cr d 0 Vector 33 Occ=0.000000D+00 E= 3.777627D-02 Symmetry=a1 - MO Center= 2.7D-30, -6.9D-30, 4.4D-07, r^2= 8.6D+00 + MO Center= -1.1D-15, -1.5D-15, 4.6D-07, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.103309 1 Cr pz 79 -1.103309 2 Cr pz - 61 -0.191110 2 Cr s 8 -0.191110 1 Cr s + 61 -0.191111 2 Cr s 8 -0.191110 1 Cr s 6 -0.160671 1 Cr s 59 -0.160671 2 Cr s Vector 34 Occ=0.000000D+00 E= 6.464384D-02 Symmetry=a1 - MO Center= 2.5D-15, 3.4D-15, -2.3D-06, r^2= 1.9D+01 + MO Center= -2.8D-29, -2.9D-29, -2.3D-06, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -9.908702 1 Cr s 61 9.908699 2 Cr s @@ -13032,149 +13175,149 @@ File balance: exchanges= 0 moved= 0 time= 0.0 44 -0.473401 1 Cr d 0 97 0.473400 2 Cr d 0 Vector 35 Occ=0.000000D+00 E= 7.643497D-02 Symmetry=b1 - MO Center= -1.6D-14, -1.8D-15, -1.5D-08, r^2= 8.6D+00 + MO Center= -1.9D-15, -3.0D-16, -1.6D-08, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 2.381051 2 Cr px 24 -2.381051 1 Cr px - 98 0.579411 2 Cr d 1 45 0.579411 1 Cr d 1 - 35 0.190173 1 Cr d 1 88 0.190173 2 Cr d 1 - 30 0.184979 1 Cr d 1 83 0.184979 2 Cr d 1 + 77 -2.381051 2 Cr px 24 2.381051 1 Cr px + 98 -0.579411 2 Cr d 1 45 -0.579411 1 Cr d 1 + 35 -0.190173 1 Cr d 1 88 -0.190173 2 Cr d 1 + 30 -0.184979 1 Cr d 1 83 -0.184979 2 Cr d 1 Vector 36 Occ=0.000000D+00 E= 7.643497D-02 Symmetry=b2 - MO Center= 1.0D-15, -1.5D-14, -1.5D-08, r^2= 8.6D+00 + MO Center= 5.3D-17, -1.3D-15, -1.6D-08, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 -2.381051 2 Cr py 25 2.381051 1 Cr py - 96 0.579411 2 Cr d -1 43 0.579411 1 Cr d -1 - 33 0.190173 1 Cr d -1 86 0.190173 2 Cr d -1 - 28 0.184979 1 Cr d -1 81 0.184979 2 Cr d -1 + 78 2.381051 2 Cr py 25 -2.381051 1 Cr py + 96 -0.579411 2 Cr d -1 43 -0.579411 1 Cr d -1 + 33 -0.190173 1 Cr d -1 86 -0.190173 2 Cr d -1 + 28 -0.184979 1 Cr d -1 81 -0.184979 2 Cr d -1 Vector 37 Occ=0.000000D+00 E= 7.783189D-02 Symmetry=a1 - MO Center= 2.0D-30, -4.9D-30, 2.1D-06, r^2= 1.0D+01 + MO Center= -6.0D-31, -8.4D-31, 2.2D-06, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.278523 1 Cr s 60 2.278515 2 Cr s - 61 -1.515693 2 Cr s 8 -1.515671 1 Cr s - 79 1.362390 2 Cr pz 26 -1.362381 1 Cr pz - 97 -0.554927 2 Cr d 0 44 -0.554926 1 Cr d 0 - 59 -0.266820 2 Cr s 6 -0.266820 1 Cr s + 7 -2.278523 1 Cr s 60 -2.278515 2 Cr s + 61 1.515693 2 Cr s 8 1.515671 1 Cr s + 79 -1.362390 2 Cr pz 26 1.362380 1 Cr pz + 97 0.554927 2 Cr d 0 44 0.554926 1 Cr d 0 + 59 0.266820 2 Cr s 6 0.266819 1 Cr s Vector 38 Occ=0.000000D+00 E= 1.647766D-01 Symmetry=a1 - MO Center= 1.5D-15, -3.2D-16, -4.7D-07, r^2= 5.7D+00 + MO Center= 2.5D-15, -2.4D-16, -4.9D-07, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 0.571419 1 Cr d 2 99 0.571418 2 Cr d 2 - 41 -0.165907 1 Cr d 2 94 -0.165907 2 Cr d 2 + 46 -0.571419 1 Cr d 2 99 -0.571418 2 Cr d 2 + 41 0.165907 1 Cr d 2 94 0.165907 2 Cr d 2 Vector 39 Occ=0.000000D+00 E= 1.647767D-01 Symmetry=a2 - MO Center= 1.8D-15, 3.8D-16, -4.7D-07, r^2= 5.7D+00 + MO Center= -7.3D-16, -1.5D-15, -4.9D-07, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 -0.571419 1 Cr d -2 95 -0.571418 2 Cr d -2 - 37 0.165907 1 Cr d -2 90 0.165907 2 Cr d -2 + 42 0.571419 1 Cr d -2 95 0.571418 2 Cr d -2 + 37 -0.165907 1 Cr d -2 90 -0.165907 2 Cr d -2 Vector 40 Occ=0.000000D+00 E= 2.156645D-01 Symmetry=b1 - MO Center= -5.4D-16, -5.1D-16, 4.5D-08, r^2= 7.2D+00 + MO Center= 1.0D-15, 1.1D-16, 4.7D-08, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 -0.812501 1 Cr d 1 98 0.812500 2 Cr d 1 - 77 -0.303178 2 Cr px 24 -0.303176 1 Cr px + 77 -0.303179 2 Cr px 24 -0.303176 1 Cr px Vector 41 Occ=0.000000D+00 E= 2.156645D-01 Symmetry=b2 - MO Center= 8.4D-16, 6.0D-16, 4.5D-08, r^2= 7.2D+00 + MO Center= 2.4D-16, 1.3D-15, 4.7D-08, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -0.812501 1 Cr d -1 96 0.812500 2 Cr d -1 - 78 0.303178 2 Cr py 25 0.303176 1 Cr py + 43 0.812501 1 Cr d -1 96 -0.812500 2 Cr d -1 + 78 -0.303179 2 Cr py 25 -0.303176 1 Cr py Vector 42 Occ=0.000000D+00 E= 2.386063D-01 Symmetry=a1 - MO Center= 2.3D-15, 2.2D-15, -1.3D-07, r^2= 7.2D+00 + MO Center= 2.0D-15, 2.0D-15, -1.3D-07, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 1.376286 2 Cr s 7 -1.376285 1 Cr s - 44 -0.993741 1 Cr d 0 97 0.993740 2 Cr d 0 - 61 -0.833062 2 Cr s 8 0.833061 1 Cr s - 76 -0.562190 2 Cr pz 23 -0.562190 1 Cr pz - 79 0.203784 2 Cr pz 26 0.203782 1 Cr pz + 60 -1.376286 2 Cr s 7 1.376285 1 Cr s + 44 0.993741 1 Cr d 0 97 -0.993740 2 Cr d 0 + 61 0.833062 2 Cr s 8 -0.833061 1 Cr s + 76 0.562190 2 Cr pz 23 0.562190 1 Cr pz + 79 -0.203784 2 Cr pz 26 -0.203782 1 Cr pz Vector 43 Occ=0.000000D+00 E= 2.459638D-01 Symmetry=a1 - MO Center= 1.6D-15, 1.7D-15, 4.7D-07, r^2= 7.3D+00 + MO Center= 2.7D-15, -5.9D-17, 4.9D-07, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 1.244323 2 Cr d 2 46 -1.244323 1 Cr d 2 + 99 -1.244323 2 Cr d 2 46 1.244323 1 Cr d 2 Vector 44 Occ=0.000000D+00 E= 2.459638D-01 Symmetry=a2 - MO Center= 1.5D-16, 4.4D-15, 4.7D-07, r^2= 7.3D+00 + MO Center= 2.7D-15, -8.7D-16, 4.9D-07, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 95 1.244323 2 Cr d -2 42 -1.244323 1 Cr d -2 - Vector 45 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b2 - MO Center= 5.4D-17, -3.8D-15, -1.5D-06, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 -4.150737 1 Cr py 78 4.150736 2 Cr py - 43 -2.174493 1 Cr d -1 96 -2.174493 2 Cr d -1 - 91 0.174972 2 Cr d -1 38 0.174972 1 Cr d -1 - - Vector 46 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b1 - MO Center= -3.7D-15, -4.4D-15, -1.5D-06, r^2= 9.3D+00 + Vector 45 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b1 + MO Center= -4.8D-15, 9.7D-16, -1.6D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 -4.150737 1 Cr px 77 4.150736 2 Cr px 45 2.174493 1 Cr d 1 98 2.174493 2 Cr d 1 93 -0.174972 2 Cr d 1 40 -0.174972 1 Cr d 1 - Vector 47 Occ=0.000000D+00 E= 2.951067D-01 Symmetry=a1 - MO Center= 2.4D-14, 1.2D-14, -3.3D-06, r^2= 9.5D+00 + Vector 46 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b2 + MO Center= -2.5D-15, -2.0D-15, -1.6D-06, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -3.700535 1 Cr pz 79 3.700506 2 Cr pz - 60 2.984743 2 Cr s 7 2.984702 1 Cr s - 44 -2.219519 1 Cr d 0 97 -2.219514 2 Cr d 0 - 8 -1.472478 1 Cr s 61 -1.472433 2 Cr s - 76 -0.587245 2 Cr pz 23 0.587238 1 Cr pz + 25 -4.150737 1 Cr py 78 4.150736 2 Cr py + 43 -2.174493 1 Cr d -1 96 -2.174493 2 Cr d -1 + 91 0.174972 2 Cr d -1 38 0.174972 1 Cr d -1 + + Vector 47 Occ=0.000000D+00 E= 2.951067D-01 Symmetry=a1 + MO Center= 2.5D-14, 2.6D-14, -3.5D-06, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 3.700535 1 Cr pz 79 -3.700505 2 Cr pz + 60 -2.984744 2 Cr s 7 -2.984701 1 Cr s + 44 2.219519 1 Cr d 0 97 2.219514 2 Cr d 0 + 8 1.472479 1 Cr s 61 1.472432 2 Cr s + 76 0.587245 2 Cr pz 23 -0.587238 1 Cr pz Vector 48 Occ=0.000000D+00 E= 2.993613D-01 Symmetry=b2 - MO Center= -2.6D-15, -1.2D-14, 1.6D-06, r^2= 5.5D+00 + MO Center= 6.9D-16, -2.6D-14, 1.7D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.039685 1 Cr py 75 1.039685 2 Cr py - 78 -0.555790 2 Cr py 25 -0.555783 1 Cr py - 96 0.439146 2 Cr d -1 43 -0.439142 1 Cr d -1 - 72 -0.317857 2 Cr py 19 -0.317857 1 Cr py + 22 -1.039685 1 Cr py 75 -1.039685 2 Cr py + 78 0.555790 2 Cr py 25 0.555783 1 Cr py + 96 -0.439146 2 Cr d -1 43 0.439142 1 Cr d -1 + 72 0.317857 2 Cr py 19 0.317857 1 Cr py Vector 49 Occ=0.000000D+00 E= 2.993613D-01 Symmetry=b1 - MO Center= -2.6D-14, 1.1D-16, 1.6D-06, r^2= 5.5D+00 + MO Center= -2.8D-14, 1.4D-15, 1.7D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.039685 1 Cr px 74 1.039685 2 Cr px - 77 -0.555790 2 Cr px 24 -0.555783 1 Cr px - 98 -0.439146 2 Cr d 1 45 0.439142 1 Cr d 1 - 71 -0.317857 2 Cr px 18 -0.317857 1 Cr px + 21 -1.039685 1 Cr px 74 -1.039685 2 Cr px + 77 0.555790 2 Cr px 24 0.555783 1 Cr px + 98 0.439146 2 Cr d 1 45 -0.439142 1 Cr d 1 + 71 0.317857 2 Cr px 18 0.317857 1 Cr px Vector 50 Occ=0.000000D+00 E= 3.088096D-01 Symmetry=a1 - MO Center= 1.1D-30, 1.0D-29, 3.6D-06, r^2= 1.3D+01 + MO Center= -1.0D-29, -3.2D-29, 3.8D-06, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 12.477256 2 Cr s 8 -12.477251 1 Cr s - 7 -12.086294 1 Cr s 60 12.086284 2 Cr s - 79 -8.035789 2 Cr pz 26 -8.035776 1 Cr pz - 23 -2.004578 1 Cr pz 76 -2.004576 2 Cr pz - 97 1.617749 2 Cr d 0 44 -1.617741 1 Cr d 0 + 61 -12.477256 2 Cr s 8 12.477251 1 Cr s + 7 12.086294 1 Cr s 60 -12.086283 2 Cr s + 79 8.035789 2 Cr pz 26 8.035775 1 Cr pz + 23 2.004578 1 Cr pz 76 2.004576 2 Cr pz + 97 -1.617749 2 Cr d 0 44 1.617741 1 Cr d 0 Vector 51 Occ=0.000000D+00 E= 3.977714D-01 Symmetry=a1 - MO Center= -4.3D-16, -4.3D-16, 2.6D-07, r^2= 5.2D+00 + MO Center= -1.1D-15, -8.3D-16, 2.7D-07, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -1.755646 2 Cr s 7 -1.755644 1 Cr s - 44 1.425569 1 Cr d 0 97 1.425569 2 Cr d 0 - 26 1.255075 1 Cr pz 79 -1.255074 2 Cr pz - 8 1.020694 1 Cr s 61 1.020692 2 Cr s - 23 0.854566 1 Cr pz 76 -0.854565 2 Cr pz + 60 1.755646 2 Cr s 7 1.755644 1 Cr s + 44 -1.425569 1 Cr d 0 97 -1.425569 2 Cr d 0 + 26 -1.255075 1 Cr pz 79 1.255074 2 Cr pz + 8 -1.020694 1 Cr s 61 -1.020692 2 Cr s + 23 -0.854566 1 Cr pz 76 0.854565 2 Cr pz Vector 52 Occ=0.000000D+00 E= 5.326360D-01 Symmetry=b2 - MO Center= -2.3D-16, 9.5D-18, 1.3D-07, r^2= 5.3D+00 + MO Center= -2.4D-16, 4.2D-16, 1.4D-07, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.308663 1 Cr py 78 -2.308663 2 Cr py @@ -13188,57 +13331,57 @@ File balance: exchanges= 0 moved= 0 time= 0.0 alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 8 7 9 10 + beta 1 2 3 4 5 6 8 7 10 9 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 12 13 15 14 17 16 18 20 19 + beta 11 12 13 15 14 16 17 18 19 20 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 29 28 31 + beta 21 22 23 24 25 26 27 29 28 30 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 32 33 34 35 36 37 38 39 40 + beta 31 32 33 34 35 36 37 38 39 40 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 41 42 43 44 45 46 47 48 49 50 - beta 41 42 43 44 45 46 47 48 49 50 + beta 41 42 43 44 46 45 47 48 49 50 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 51 52 53 54 55 56 57 58 59 60 - beta 51 52 53 54 55 56 57 58 59 60 + beta 51 52 53 54 55 56 58 57 59 60 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 61 62 63 64 65 66 67 68 69 70 - beta 61 63 62 64 65 66 67 68 70 69 + beta 61 62 63 64 65 66 67 68 69 70 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 71 72 73 74 75 76 77 78 79 80 - beta 71 72 73 74 75 76 77 79 78 80 + beta 71 72 73 74 75 76 77 78 79 80 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 81 82 83 84 85 86 87 88 89 90 - beta 82 81 83 84 85 86 87 89 88 90 + beta 81 82 83 85 84 86 87 88 89 90 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 91 92 93 94 95 96 97 98 99 100 - beta 91 93 92 94 95 96 97 98 100 99 + beta 91 92 93 94 95 96 97 98 100 99 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 101 102 103 104 105 106 - beta 102 101 103 104 105 106 + beta 101 102 103 104 105 106 overlap 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- @@ -13253,8 +13396,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 239.796810134926 0.000000000000 0.000000000000 - 0.000000000000 239.796810134926 0.000000000000 + 239.796813008805 0.000000000000 0.000000000000 + 0.000000000000 239.796813008805 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Multipole analysis of the density @@ -13273,10 +13416,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -25.293457 -12.646729 -12.646729 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -22.429857 -66.616046 -66.616046 110.802234 + 2 0 0 2 -22.429857 -66.616046 -66.616046 110.802235 - Parallel integral file used 71 records with 0 large values + Parallel integral file used 72 records with 0 large values @@ -13298,20 +13441,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 cr 0.000000 0.000000 -1.519335 0.000000 0.000000 0.000029 - 2 cr 0.000000 0.000000 1.519335 0.000000 0.000000 -0.000029 + 1 cr 0.000000 0.000000 -1.519335 0.000000 0.000000 0.000030 + 2 cr 0.000000 0.000000 1.519335 0.000000 0.000000 -0.000030 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.03 | 20.33 | + | CPU | 0.02 | 7.35 | ---------------------------------------- - | WALL | 0.03 | 20.33 | + | WALL | 0.03 | 7.35 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -2088.38288577 -6.6D-05 0.00003 0.00003 0.00434 0.00753 342.0 +@ 2 -2088.38288577 -6.6D-05 0.00003 0.00003 0.00434 0.00753 143.6 ok ok @@ -13325,6 +13468,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.60800 -0.00003 + NWChem DFT Module ----------------- @@ -13395,7 +13539,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-10 - Spatial weight screening/radius(au): 2.27D+01 Loading old vectors from job with title : @@ -13415,9 +13558,9 @@ Cr2 dimer - Closed Shell solution 1 a1 2 a1 3 a1 4 a1 5 a1 6 a1 7 b1 8 b2 9 b1 10 b2 11 a1 12 a1 13 a1 14 b1 15 b2 - 16 b1 17 b2 18 a1 19 b2 20 b1 + 16 b2 17 b1 18 a1 19 b2 20 b1 21 a1 22 a1 23 a2 24 a1 25 a1 - 26 a1 27 a2 28 b2 29 b1 30 b2 + 26 a1 27 a2 28 b1 29 b2 30 b2 31 b1 32 a1 33 a1 34 a1 @@ -13431,21 +13574,21 @@ Cr2 dimer - Closed Shell solution Orbital symmetries: 1 a1 2 a1 3 a1 4 a1 5 a1 - 6 a1 7 b2 8 b1 9 b1 10 b2 + 6 a1 7 b2 8 b1 9 b2 10 b1 11 a1 12 a1 13 a1 14 b2 15 b1 - 16 b2 17 b1 18 a1 19 b1 20 b2 + 16 b2 17 b1 18 a1 19 b2 20 b1 21 a1 22 a1 23 a2 24 a1 25 a1 - 26 a1 27 a2 28 b1 29 b2 30 b1 - 31 b2 32 a1 33 a1 34 a1 + 26 a1 27 a2 28 b2 29 b1 30 b2 + 31 b1 32 a1 33 a1 34 a1 - Time after variat. SCF: 336.5 + Time after variat. SCF: 137.2 sigma= .10D-02 eFermi= 0.00000 T*S= -2.85E-08 nel(1)= 24.00 nel(2)= 24.00 - Time prior to 1st pass: 336.5 + Time prior to 1st pass: 137.2 - Integral file = ./dft_cr2.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 83 Max. records in file = 24024 + Max. records in memory = 42 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 @@ -13455,16 +13598,9 @@ Cr2 dimer - Closed Shell solution File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./dft_cr2.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_cr2.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 25 Max. recs in file = 128126 - - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 40 vectors were symmetry contaminated + Max. records in memory = 13 Max. recs in file = 111204 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -13473,24 +13609,24 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09201 T*S= -4.89E-48 nel(1)= 24.00 nel(2)= 24.00 + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09201 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 7.36 7355765 - Stack Space remaining (MW): 13.11 13106001 + Heap Space remaining (MW): 13.47 13467009 + Stack Space remaining (MW): 16.38 16382801 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2088.3828857713 -2.28D+03 2.61D-07 1.15D-09 343.8 - 2.61D-07 1.15D-09 - - !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 42 vectors were symmetry contaminated - + d= 0,ls=0.0,diis 1 -2088.3828857701 -2.28D+03 2.63D-07 1.15D-09 140.1 + 2.63D-07 1.15D-09 !! scf_movecs_sym_adapt: 48 vectors were symmetry contaminated @@ -13498,664 +13634,687 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated - sigma= .10D-02 eFermi= -0.09201 T*S= -4.84E-48 nel(1)= 24.00 nel(2)= 24.00 - d= 0,ls=0.0,diis 2 -2088.3828857709 4.10D-10 6.11D-07 5.42D-09 344.9 - 6.11D-07 5.42D-09 + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 46 vectors were symmetry contaminated + + sigma= .10D-02 eFermi= -0.09201 T*S= 0.00E+00 nel(1)= 24.00 nel(2)= 24.00 + + d= 0,ls=0.0,diis 2 -2088.3828857696 4.51D-10 6.08D-07 5.83D-09 140.7 + 6.08D-07 5.83D-09 - Total DFT energy = -2088.382885770904 - One electron energy = -3252.284597679383 - Coulomb energy = 1071.158400573625 - Exchange-Corr. energy = -96.810094562261 - Nuclear repulsion energy = 189.553405897115 + Total DFT energy = -2088.382885769614 + One electron energy = -3252.284584918725 + Coulomb energy = 1071.158393675865 + Exchange-Corr. energy = -96.810094464774 + Nuclear repulsion energy = 189.553399938020 - Numeric. integr. density = 48.000000490895 + Numeric. integr. density = 48.000000490891 - Total iterative time = 8.4s + Total iterative time = 3.5s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 15 Occ=1.000000D+00 E=-1.698497D+00 Symmetry=b1 - MO Center= -6.5D-17, 2.0D-31, -1.5D-04, r^2= 9.3D-01 + Vector 14 Occ=1.000000D+00 E=-1.698497D+00 Symmetry=b2 + MO Center= -5.5D-33, -5.7D-18, -1.5D-04, r^2= 9.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.549990 1 Cr px 71 -0.549882 2 Cr px - 12 0.252798 1 Cr px 65 0.252748 2 Cr px + 19 -0.549990 1 Cr py 72 -0.549883 2 Cr py + 13 0.252798 1 Cr py 66 0.252749 2 Cr py + 16 -0.226291 1 Cr py 69 -0.226246 2 Cr py + + Vector 15 Occ=1.000000D+00 E=-1.698497D+00 Symmetry=b1 + MO Center= -5.7D-18, -4.0D-34, -1.5D-04, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.549990 1 Cr px 71 -0.549883 2 Cr px + 12 0.252798 1 Cr px 65 0.252749 2 Cr px 15 -0.226291 1 Cr px 68 -0.226246 2 Cr px Vector 16 Occ=1.000000D+00 E=-1.654236D+00 Symmetry=b2 - MO Center= -7.3D-32, -3.7D-16, 1.5D-04, r^2= 9.6D-01 + MO Center= 4.5D-33, 6.8D-19, 1.5D-04, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 72 -0.564174 2 Cr py 19 0.564069 1 Cr py 66 0.259379 2 Cr py 13 -0.259331 1 Cr py - 69 -0.234039 2 Cr py 16 0.233996 1 Cr py + 69 -0.234038 2 Cr py 16 0.233996 1 Cr py Vector 17 Occ=1.000000D+00 E=-1.654236D+00 Symmetry=b1 - MO Center= 1.7D-17, -5.1D-32, 1.5D-04, r^2= 9.6D-01 + MO Center= 6.8D-19, 1.0D-33, 1.5D-04, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 -0.564174 2 Cr px 18 0.564069 1 Cr px - 65 0.259379 2 Cr px 12 -0.259331 1 Cr px - 68 -0.234039 2 Cr px 15 0.233996 1 Cr px + 71 0.564174 2 Cr px 18 -0.564069 1 Cr px + 65 -0.259379 2 Cr px 12 0.259331 1 Cr px + 68 0.234038 2 Cr px 15 -0.233996 1 Cr px Vector 18 Occ=1.000000D+00 E=-1.577704D+00 Symmetry=a1 - MO Center= -2.4D-16, -2.4D-16, 2.7D-05, r^2= 9.9D-01 + MO Center= -2.5D-16, -2.8D-16, 2.7D-05, r^2= 9.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.586201 2 Cr pz 20 0.586184 1 Cr pz - 67 -0.268020 2 Cr pz 14 -0.268012 1 Cr pz - 70 0.244289 2 Cr pz 17 0.244282 1 Cr pz + 73 -0.586201 2 Cr pz 20 -0.586184 1 Cr pz + 67 0.268020 2 Cr pz 14 0.268012 1 Cr pz + 70 -0.244288 2 Cr pz 17 -0.244282 1 Cr pz - Vector 19 Occ=1.000000D+00 E=-2.365156D-01 Symmetry=b1 - MO Center= 1.9D-17, 3.8D-32, -2.4D-05, r^2= 1.2D+00 + Vector 19 Occ=1.000000D+00 E=-2.365154D-01 Symmetry=b1 + MO Center= 2.3D-16, -2.1D-32, -2.3D-05, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.284252 1 Cr d 1 88 -0.284242 2 Cr d 1 - 30 0.270597 1 Cr d 1 83 -0.270587 2 Cr d 1 - 40 0.244309 1 Cr d 1 93 -0.244301 2 Cr d 1 + 35 -0.284251 1 Cr d 1 88 0.284242 2 Cr d 1 + 30 -0.270597 1 Cr d 1 83 0.270587 2 Cr d 1 + 40 -0.244309 1 Cr d 1 93 0.244301 2 Cr d 1 - Vector 20 Occ=1.000000D+00 E=-2.365156D-01 Symmetry=b2 - MO Center= 3.0D-32, -7.1D-18, -2.4D-05, r^2= 1.2D+00 + Vector 20 Occ=1.000000D+00 E=-2.365154D-01 Symmetry=b2 + MO Center= -2.3D-32, 2.3D-16, -2.3D-05, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.284252 1 Cr d -1 86 -0.284242 2 Cr d -1 - 28 0.270597 1 Cr d -1 81 -0.270587 2 Cr d -1 - 38 0.244309 1 Cr d -1 91 -0.244301 2 Cr d -1 + 33 -0.284251 1 Cr d -1 86 0.284242 2 Cr d -1 + 28 -0.270597 1 Cr d -1 81 0.270587 2 Cr d -1 + 38 -0.244309 1 Cr d -1 91 0.244301 2 Cr d -1 - Vector 21 Occ=1.000000D+00 E=-2.278795D-01 Symmetry=a1 - MO Center= 6.4D-15, 3.2D-15, -2.2D-05, r^2= 1.6D+00 + Vector 21 Occ=1.000000D+00 E=-2.278794D-01 Symmetry=a1 + MO Center= -4.4D-16, -3.5D-16, -2.2D-05, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -0.285195 1 Cr d 0 87 -0.285186 2 Cr d 0 - 29 -0.266580 1 Cr d 0 82 -0.266571 2 Cr d 0 - 39 -0.215819 1 Cr d 0 92 -0.215811 2 Cr d 0 - 7 0.184950 1 Cr s 60 0.184950 2 Cr s + 34 0.285195 1 Cr d 0 87 0.285186 2 Cr d 0 + 29 0.266580 1 Cr d 0 82 0.266571 2 Cr d 0 + 39 0.215819 1 Cr d 0 92 0.215811 2 Cr d 0 + 7 -0.184951 1 Cr s 60 -0.184950 2 Cr s - Vector 22 Occ=1.000000D+00 E=-1.597613D-01 Symmetry=a1 - MO Center= -5.3D-17, -5.6D-18, -6.8D-05, r^2= 1.5D+00 + Vector 22 Occ=1.000000D+00 E=-1.597612D-01 Symmetry=a1 + MO Center= -7.2D-16, -1.3D-16, -6.8D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.275620 1 Cr d 2 89 0.275593 2 Cr d 2 + 36 0.275619 1 Cr d 2 89 0.275593 2 Cr d 2 31 0.270423 1 Cr d 2 84 0.270396 2 Cr d 2 41 0.257859 1 Cr d 2 94 0.257837 2 Cr d 2 - Vector 23 Occ=1.000000D+00 E=-1.597612D-01 Symmetry=a2 - MO Center= 2.0D-17, 8.4D-19, -6.8D-05, r^2= 1.5D+00 + Vector 23 Occ=1.000000D+00 E=-1.597611D-01 Symmetry=a2 + MO Center= -1.5D-15, -2.5D-15, -6.8D-05, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -0.275620 1 Cr d -2 85 -0.275592 2 Cr d -2 + 32 -0.275619 1 Cr d -2 85 -0.275593 2 Cr d -2 27 -0.270423 1 Cr d -2 80 -0.270396 2 Cr d -2 37 -0.257859 1 Cr d -2 90 -0.257837 2 Cr d -2 Vector 24 Occ=1.000000D+00 E=-1.545100D-01 Symmetry=a1 - MO Center= 2.4D-14, 1.4D-14, -4.2D-05, r^2= 4.6D+00 + MO Center= 2.0D-16, 1.5D-16, -4.2D-05, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.311262 1 Cr s 60 -0.311242 2 Cr s - 8 -0.289926 1 Cr s 61 -0.289906 2 Cr s + 7 -0.311261 1 Cr s 60 -0.311242 2 Cr s + 8 -0.289926 1 Cr s 61 -0.289907 2 Cr s 6 0.262694 1 Cr s 59 0.262690 2 Cr s 5 0.193152 1 Cr s 58 0.193149 2 Cr s - Vector 25 Occ=0.000000D+00 E=-8.193693D-02 Symmetry=a1 - MO Center= 1.2D-31, 3.2D-31, 2.6D-05, r^2= 7.5D+00 + Vector 25 Occ=0.000000D+00 E=-8.193691D-02 Symmetry=a1 + MO Center= 1.5D-31, 1.7D-31, 2.6D-05, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 1.441697 2 Cr s 8 -1.441684 1 Cr s + 61 1.441698 2 Cr s 8 -1.441685 1 Cr s 7 -0.664027 1 Cr s 60 0.664026 2 Cr s 59 -0.177686 2 Cr s 6 0.177679 1 Cr s - Vector 26 Occ=0.000000D+00 E=-8.036058D-02 Symmetry=a1 - MO Center= 4.0D-14, 3.7D-15, 6.8D-05, r^2= 1.4D+00 + Vector 26 Occ=0.000000D+00 E=-8.036047D-02 Symmetry=a1 + MO Center= 3.6D-16, 1.3D-15, 6.7D-05, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 89 0.309584 2 Cr d 2 36 -0.309562 1 Cr d 2 - 84 0.305158 2 Cr d 2 31 -0.305137 1 Cr d 2 + 84 0.305157 2 Cr d 2 31 -0.305137 1 Cr d 2 94 0.273151 2 Cr d 2 41 -0.273129 1 Cr d 2 99 0.168356 2 Cr d 2 46 -0.168341 1 Cr d 2 - Vector 27 Occ=0.000000D+00 E=-8.036049D-02 Symmetry=a2 - MO Center= -3.3D-15, -1.3D-15, 6.8D-05, r^2= 1.4D+00 + Vector 27 Occ=0.000000D+00 E=-8.036039D-02 Symmetry=a2 + MO Center= -1.5D-16, 1.1D-15, 6.7D-05, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 0.309584 2 Cr d -2 32 -0.309562 1 Cr d -2 - 80 0.305158 2 Cr d -2 27 -0.305137 1 Cr d -2 + 80 0.305157 2 Cr d -2 27 -0.305137 1 Cr d -2 90 0.273151 2 Cr d -2 37 -0.273129 1 Cr d -2 95 0.168356 2 Cr d -2 42 -0.168341 1 Cr d -2 - Vector 28 Occ=0.000000D+00 E=-4.701891D-02 Symmetry=b2 - MO Center= -2.3D-17, -1.8D-14, -1.9D-04, r^2= 5.9D+00 + Vector 28 Occ=0.000000D+00 E=-4.701889D-02 Symmetry=b2 + MO Center= 1.2D-15, -3.6D-16, -1.9D-04, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.472471 1 Cr py 78 0.472383 2 Cr py + 25 -0.472470 1 Cr py 78 -0.472384 2 Cr py - Vector 29 Occ=0.000000D+00 E=-4.701891D-02 Symmetry=b1 - MO Center= -3.1D-14, -4.0D-18, -1.9D-04, r^2= 5.9D+00 + Vector 29 Occ=0.000000D+00 E=-4.701889D-02 Symmetry=b1 + MO Center= 2.0D-16, 2.4D-15, -1.9D-04, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -0.472471 1 Cr px 77 -0.472383 2 Cr px + 24 0.472470 1 Cr px 77 0.472384 2 Cr px - Vector 30 Occ=0.000000D+00 E=-3.995780D-02 Symmetry=b1 - MO Center= -3.5D-15, 3.7D-15, 2.1D-04, r^2= 3.1D+00 + Vector 30 Occ=0.000000D+00 E=-3.995773D-02 Symmetry=b1 + MO Center= 4.2D-17, -8.5D-16, 2.1D-04, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.372788 2 Cr px 24 -0.372677 1 Cr px + 77 0.372787 2 Cr px 24 -0.372678 1 Cr px 83 -0.258812 2 Cr d 1 30 -0.258799 1 Cr d 1 88 -0.258175 2 Cr d 1 35 -0.258161 1 Cr d 1 93 -0.251490 2 Cr d 1 40 -0.251478 1 Cr d 1 - Vector 31 Occ=0.000000D+00 E=-3.995780D-02 Symmetry=b2 - MO Center= 3.2D-15, -3.1D-15, 2.1D-04, r^2= 3.1D+00 + Vector 31 Occ=0.000000D+00 E=-3.995773D-02 Symmetry=b2 + MO Center= 1.0D-16, -7.5D-16, 2.1D-04, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 78 0.372788 2 Cr py 25 -0.372677 1 Cr py + 78 0.372787 2 Cr py 25 -0.372678 1 Cr py 81 0.258812 2 Cr d -1 28 0.258799 1 Cr d -1 86 0.258175 2 Cr d -1 33 0.258161 1 Cr d -1 91 0.251490 2 Cr d -1 38 0.251478 1 Cr d -1 - Vector 32 Occ=0.000000D+00 E=-3.151654D-03 Symmetry=a1 - MO Center= -5.3D-15, 1.1D-16, 3.9D-05, r^2= 2.5D+00 + Vector 32 Occ=0.000000D+00 E=-3.151570D-03 Symmetry=a1 + MO Center= 2.9D-16, 1.3D-16, 3.8D-05, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.875783 1 Cr s 61 0.875783 2 Cr s - 60 0.382640 2 Cr s 7 -0.382630 1 Cr s + 8 -0.875784 1 Cr s 61 0.875784 2 Cr s + 60 0.382640 2 Cr s 7 -0.382631 1 Cr s 97 0.319641 2 Cr d 0 44 -0.319640 1 Cr d 0 - 26 -0.311463 1 Cr pz 79 -0.311437 2 Cr pz + 26 -0.311463 1 Cr pz 79 -0.311438 2 Cr pz 92 0.283184 2 Cr d 0 39 -0.283178 1 Cr d 0 - Vector 33 Occ=0.000000D+00 E= 3.777368D-02 Symmetry=a1 - MO Center= -2.0D-15, -2.5D-15, -1.8D-05, r^2= 8.6D+00 + Vector 33 Occ=0.000000D+00 E= 3.777370D-02 Symmetry=a1 + MO Center= -1.3D-17, -2.1D-17, -1.7D-05, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 1.103256 2 Cr pz 26 -1.103233 1 Cr pz - 8 0.191174 1 Cr s 61 0.191118 2 Cr s + 8 0.191174 1 Cr s 61 0.191119 2 Cr s 6 0.160672 1 Cr s 59 0.160667 2 Cr s - Vector 34 Occ=0.000000D+00 E= 6.464405D-02 Symmetry=a1 - MO Center= 1.1D-14, -2.0D-16, -6.2D-05, r^2= 1.9D+01 + Vector 34 Occ=0.000000D+00 E= 6.464406D-02 Symmetry=a1 + MO Center= -1.4D-29, -9.9D-30, -6.1D-05, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -9.908556 1 Cr s 61 9.908467 2 Cr s - 26 -4.202689 1 Cr pz 79 -4.202609 2 Cr pz - 60 3.093983 2 Cr s 7 -3.093853 1 Cr s + 8 -9.908555 1 Cr s 61 9.908468 2 Cr s + 26 -4.202688 1 Cr pz 79 -4.202609 2 Cr pz + 60 3.093982 2 Cr s 7 -3.093853 1 Cr s 23 -0.774579 1 Cr pz 76 -0.774574 2 Cr pz - 44 -0.473417 1 Cr d 0 97 0.473387 2 Cr d 0 + 44 -0.473416 1 Cr d 0 97 0.473387 2 Cr d 0 - Vector 35 Occ=0.000000D+00 E= 7.643330D-02 Symmetry=b2 - MO Center= -1.4D-16, -6.7D-16, -5.9D-06, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 -2.380964 1 Cr py 78 2.380963 2 Cr py - 96 -0.579385 2 Cr d -1 43 -0.579376 1 Cr d -1 - 86 -0.190171 2 Cr d -1 33 -0.190169 1 Cr d -1 - 81 -0.184977 2 Cr d -1 28 -0.184975 1 Cr d -1 - - Vector 36 Occ=0.000000D+00 E= 7.643330D-02 Symmetry=b1 - MO Center= -4.2D-14, -2.1D-15, -5.9D-06, r^2= 8.6D+00 + Vector 35 Occ=0.000000D+00 E= 7.643333D-02 Symmetry=b1 + MO Center= -3.7D-16, -4.5D-16, -5.8D-06, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 2.380964 1 Cr px 77 -2.380963 2 Cr px 98 -0.579385 2 Cr d 1 45 -0.579376 1 Cr d 1 88 -0.190171 2 Cr d 1 35 -0.190169 1 Cr d 1 - 83 -0.184977 2 Cr d 1 30 -0.184975 1 Cr d 1 + 83 -0.184977 2 Cr d 1 30 -0.184976 1 Cr d 1 - Vector 37 Occ=0.000000D+00 E= 7.783263D-02 Symmetry=a1 - MO Center= 5.0D-31, 3.5D-31, 6.2D-05, r^2= 1.0D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 2.278605 1 Cr s 60 2.278382 2 Cr s - 61 -1.515991 2 Cr s 8 -1.515343 1 Cr s - 79 1.362488 2 Cr pz 26 -1.362201 1 Cr pz - 97 -0.554927 2 Cr d 0 44 -0.554891 1 Cr d 0 - 59 -0.266819 2 Cr s 6 -0.266815 1 Cr s - - Vector 38 Occ=0.000000D+00 E= 1.647771D-01 Symmetry=a1 - MO Center= -1.1D-15, -1.7D-16, -2.2D-05, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 0.571433 1 Cr d 2 99 0.571406 2 Cr d 2 - 94 -0.165909 2 Cr d 2 41 -0.165907 1 Cr d 2 - - Vector 39 Occ=0.000000D+00 E= 1.647772D-01 Symmetry=a2 - MO Center= 2.2D-15, -3.3D-16, -2.2D-05, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 -0.571433 1 Cr d -2 95 -0.571406 2 Cr d -2 - 90 0.165909 2 Cr d -2 37 0.165907 1 Cr d -2 - - Vector 40 Occ=0.000000D+00 E= 2.156651D-01 Symmetry=b1 - MO Center= 2.1D-15, -9.4D-17, 1.3D-06, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 45 -0.812517 1 Cr d 1 98 0.812471 2 Cr d 1 - 77 -0.303221 2 Cr px 24 -0.303128 1 Cr px - - Vector 41 Occ=0.000000D+00 E= 2.156651D-01 Symmetry=b2 - MO Center= -5.5D-16, 2.7D-15, 1.3D-06, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.812517 1 Cr d -1 96 -0.812471 2 Cr d -1 - 78 -0.303221 2 Cr py 25 -0.303128 1 Cr py - - Vector 42 Occ=0.000000D+00 E= 2.386031D-01 Symmetry=a1 - MO Center= 2.9D-15, 2.3D-15, -1.7D-06, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 1.376137 2 Cr s 7 -1.376080 1 Cr s - 44 -0.993734 1 Cr d 0 97 0.993691 2 Cr d 0 - 61 -0.833232 2 Cr s 8 0.833203 1 Cr s - 76 -0.562186 2 Cr pz 23 -0.562180 1 Cr pz - 79 0.203936 2 Cr pz 26 0.203862 1 Cr pz - - Vector 43 Occ=0.000000D+00 E= 2.459635D-01 Symmetry=a1 - MO Center= 2.5D-15, 1.0D-15, 2.2D-05, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 1.244313 2 Cr d 2 46 -1.244301 1 Cr d 2 - - Vector 44 Occ=0.000000D+00 E= 2.459635D-01 Symmetry=a2 - MO Center= 2.2D-15, 1.7D-15, 2.2D-05, r^2= 7.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 95 1.244313 2 Cr d -2 42 -1.244301 1 Cr d -2 - - Vector 45 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b1 - MO Center= -5.3D-15, -1.5D-15, -5.4D-05, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 4.150700 1 Cr px 77 -4.150659 2 Cr px - 45 -2.174504 1 Cr d 1 98 -2.174489 2 Cr d 1 - 93 0.174971 2 Cr d 1 40 0.174966 1 Cr d 1 - - Vector 46 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b2 - MO Center= -2.0D-15, -3.5D-15, -5.4D-05, r^2= 9.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 4.150700 1 Cr py 78 -4.150659 2 Cr py - 43 2.174504 1 Cr d -1 96 2.174489 2 Cr d -1 - 91 -0.174971 2 Cr d -1 38 -0.174966 1 Cr d -1 - - Vector 47 Occ=0.000000D+00 E= 2.951092D-01 Symmetry=a1 - MO Center= 2.6D-14, 2.6D-14, -9.9D-05, r^2= 9.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 -3.700857 1 Cr pz 79 3.700009 2 Cr pz - 60 2.985297 2 Cr s 7 2.984085 1 Cr s - 44 -2.219570 1 Cr d 0 97 -2.219420 2 Cr d 0 - 8 -1.473109 1 Cr s 61 -1.471770 2 Cr s - 76 -0.587372 2 Cr pz 23 0.587185 1 Cr pz - - Vector 48 Occ=0.000000D+00 E= 2.993612D-01 Symmetry=b1 - MO Center= -2.5D-14, 4.3D-16, 5.9D-05, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.039693 1 Cr px 74 1.039680 2 Cr px - 77 -0.555927 2 Cr px 24 -0.555650 1 Cr px - 98 -0.439208 2 Cr d 1 45 0.439055 1 Cr d 1 - 71 -0.317859 2 Cr px 18 -0.317854 1 Cr px - - Vector 49 Occ=0.000000D+00 E= 2.993612D-01 Symmetry=b2 - MO Center= -1.6D-15, -2.6D-14, 5.9D-05, r^2= 5.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 -1.039693 1 Cr py 75 -1.039680 2 Cr py - 78 0.555927 2 Cr py 25 0.555650 1 Cr py - 96 -0.439208 2 Cr d -1 43 0.439055 1 Cr d -1 - 72 0.317859 2 Cr py 19 0.317854 1 Cr py - - Vector 50 Occ=0.000000D+00 E= 3.088121D-01 Symmetry=a1 - MO Center= -7.6D-30, -2.2D-30, 1.1D-04, r^2= 1.3D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 12.477050 2 Cr s 8 -12.476896 1 Cr s - 7 -12.085865 1 Cr s 60 12.085554 2 Cr s - 79 -8.035885 2 Cr pz 26 -8.035494 1 Cr pz - 23 -2.004470 1 Cr pz 76 -2.004413 2 Cr pz - 97 1.617865 2 Cr d 0 44 -1.617627 1 Cr d 0 - - Vector 51 Occ=0.000000D+00 E= 3.977631D-01 Symmetry=a1 - MO Center= -4.3D-16, -4.3D-16, 4.6D-06, r^2= 5.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 60 -1.755673 2 Cr s 7 -1.755582 1 Cr s - 44 1.425562 1 Cr d 0 97 1.425554 2 Cr d 0 - 26 1.255042 1 Cr pz 79 -1.254995 2 Cr pz - 8 1.020715 1 Cr s 61 1.020651 2 Cr s - 23 0.854545 1 Cr pz 76 -0.854522 2 Cr pz - - Vector 52 Occ=0.000000D+00 E= 5.326283D-01 Symmetry=b1 - MO Center= -1.4D-17, -5.8D-16, 4.2D-06, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -2.308564 1 Cr px 77 2.308559 2 Cr px - 45 1.999247 1 Cr d 1 98 1.999247 2 Cr d 1 - 74 1.970240 2 Cr px 21 -1.970232 1 Cr px - 71 -0.364608 2 Cr px 18 0.364604 1 Cr px - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 15 Occ=1.000000D+00 E=-1.698497D+00 Symmetry=b1 - MO Center= 6.2D-16, 4.0D-30, -1.5D-04, r^2= 9.3D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.549990 1 Cr px 71 -0.549882 2 Cr px - 12 0.252798 1 Cr px 65 0.252748 2 Cr px - 15 -0.226291 1 Cr px 68 -0.226246 2 Cr px - - Vector 16 Occ=1.000000D+00 E=-1.654236D+00 Symmetry=b2 - MO Center= 1.6D-31, -7.2D-16, 1.5D-04, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 72 -0.564174 2 Cr py 19 0.564069 1 Cr py - 66 0.259379 2 Cr py 13 -0.259331 1 Cr py - 69 -0.234039 2 Cr py 16 0.233996 1 Cr py - - Vector 17 Occ=1.000000D+00 E=-1.654236D+00 Symmetry=b1 - MO Center= 3.1D-16, 5.7D-33, 1.5D-04, r^2= 9.6D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 -0.564174 2 Cr px 18 0.564069 1 Cr px - 65 0.259379 2 Cr px 12 -0.259331 1 Cr px - 68 -0.234039 2 Cr px 15 0.233996 1 Cr px - - Vector 18 Occ=1.000000D+00 E=-1.577704D+00 Symmetry=a1 - MO Center= -2.4D-16, -2.4D-16, 2.7D-05, r^2= 9.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 73 0.586201 2 Cr pz 20 0.586184 1 Cr pz - 67 -0.268020 2 Cr pz 14 -0.268012 1 Cr pz - 70 0.244289 2 Cr pz 17 0.244282 1 Cr pz - - Vector 19 Occ=1.000000D+00 E=-2.365156D-01 Symmetry=b1 - MO Center= -7.4D-16, 5.5D-31, -2.4D-05, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.284252 1 Cr d 1 88 -0.284242 2 Cr d 1 - 30 0.270597 1 Cr d 1 83 -0.270587 2 Cr d 1 - 40 0.244309 1 Cr d 1 93 -0.244301 2 Cr d 1 - - Vector 20 Occ=1.000000D+00 E=-2.365156D-01 Symmetry=b2 - MO Center= 1.3D-31, -1.6D-16, -2.4D-05, r^2= 1.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 33 0.284252 1 Cr d -1 86 -0.284242 2 Cr d -1 - 28 0.270597 1 Cr d -1 81 -0.270587 2 Cr d -1 - 38 0.244309 1 Cr d -1 91 -0.244301 2 Cr d -1 - - Vector 21 Occ=1.000000D+00 E=-2.278795D-01 Symmetry=a1 - MO Center= -2.7D-15, 9.4D-16, -2.2D-05, r^2= 1.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -0.285195 1 Cr d 0 87 -0.285186 2 Cr d 0 - 29 -0.266580 1 Cr d 0 82 -0.266571 2 Cr d 0 - 39 -0.215819 1 Cr d 0 92 -0.215811 2 Cr d 0 - 7 0.184950 1 Cr s 60 0.184950 2 Cr s - - Vector 22 Occ=1.000000D+00 E=-1.597613D-01 Symmetry=a1 - MO Center= -8.3D-16, -7.6D-16, -6.8D-05, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 -0.275620 1 Cr d 2 89 -0.275593 2 Cr d 2 - 31 -0.270423 1 Cr d 2 84 -0.270396 2 Cr d 2 - 41 -0.257859 1 Cr d 2 94 -0.257837 2 Cr d 2 - - Vector 23 Occ=1.000000D+00 E=-1.597612D-01 Symmetry=a2 - MO Center= -2.5D-15, 1.2D-15, -6.8D-05, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.275620 1 Cr d -2 85 0.275592 2 Cr d -2 - 27 0.270423 1 Cr d -2 80 0.270396 2 Cr d -2 - 37 0.257859 1 Cr d -2 90 0.257837 2 Cr d -2 - - Vector 24 Occ=1.000000D+00 E=-1.545100D-01 Symmetry=a1 - MO Center= 5.5D-15, 8.1D-15, -4.2D-05, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -0.311262 1 Cr s 60 -0.311242 2 Cr s - 8 -0.289926 1 Cr s 61 -0.289906 2 Cr s - 6 0.262694 1 Cr s 59 0.262690 2 Cr s - 5 0.193152 1 Cr s 58 0.193149 2 Cr s - - Vector 25 Occ=0.000000D+00 E=-8.193693D-02 Symmetry=a1 - MO Center= -1.1D-16, 2.1D-16, 2.6D-05, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 1.441697 2 Cr s 8 -1.441684 1 Cr s - 7 -0.664027 1 Cr s 60 0.664026 2 Cr s - 59 -0.177686 2 Cr s 6 0.177679 1 Cr s - - Vector 26 Occ=0.000000D+00 E=-8.036058D-02 Symmetry=a1 - MO Center= -1.0D-14, 1.9D-14, 6.8D-05, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 -0.309584 2 Cr d 2 36 0.309562 1 Cr d 2 - 84 -0.305158 2 Cr d 2 31 0.305137 1 Cr d 2 - 94 -0.273151 2 Cr d 2 41 0.273129 1 Cr d 2 - 99 -0.168356 2 Cr d 2 46 0.168341 1 Cr d 2 - - Vector 27 Occ=0.000000D+00 E=-8.036049D-02 Symmetry=a2 - MO Center= -8.1D-17, -5.4D-15, 6.8D-05, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 85 0.309584 2 Cr d -2 32 -0.309562 1 Cr d -2 - 80 0.305158 2 Cr d -2 27 -0.305137 1 Cr d -2 - 90 0.273151 2 Cr d -2 37 -0.273129 1 Cr d -2 - 95 0.168356 2 Cr d -2 42 -0.168341 1 Cr d -2 - - Vector 28 Occ=0.000000D+00 E=-4.701891D-02 Symmetry=b2 - MO Center= 2.3D-15, -8.9D-15, -1.9D-04, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 -0.472471 1 Cr py 78 -0.472383 2 Cr py - - Vector 29 Occ=0.000000D+00 E=-4.701891D-02 Symmetry=b1 - MO Center= -2.5D-15, -1.6D-15, -1.9D-04, r^2= 5.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.472471 1 Cr px 77 0.472383 2 Cr px - - Vector 30 Occ=0.000000D+00 E=-3.995780D-02 Symmetry=b2 - MO Center= 8.5D-16, -1.9D-14, 2.1D-04, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 78 -0.372788 2 Cr py 25 0.372677 1 Cr py - 81 -0.258812 2 Cr d -1 28 -0.258799 1 Cr d -1 - 86 -0.258175 2 Cr d -1 33 -0.258161 1 Cr d -1 - 91 -0.251490 2 Cr d -1 38 -0.251478 1 Cr d -1 - - Vector 31 Occ=0.000000D+00 E=-3.995780D-02 Symmetry=b1 - MO Center= 1.3D-14, 5.3D-15, 2.1D-04, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 77 -0.372788 2 Cr px 24 0.372677 1 Cr px - 83 0.258812 2 Cr d 1 30 0.258799 1 Cr d 1 - 88 0.258175 2 Cr d 1 35 0.258161 1 Cr d 1 - 93 0.251490 2 Cr d 1 40 0.251478 1 Cr d 1 - - Vector 32 Occ=0.000000D+00 E=-3.151654D-03 Symmetry=a1 - MO Center= 3.6D-16, -8.7D-17, 3.9D-05, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 0.875783 1 Cr s 61 -0.875783 2 Cr s - 60 -0.382640 2 Cr s 7 0.382630 1 Cr s - 97 -0.319641 2 Cr d 0 44 0.319640 1 Cr d 0 - 26 0.311463 1 Cr pz 79 0.311437 2 Cr pz - 92 -0.283184 2 Cr d 0 39 0.283178 1 Cr d 0 - - Vector 33 Occ=0.000000D+00 E= 3.777368D-02 Symmetry=a1 - MO Center= -1.9D-15, -1.1D-15, -1.8D-05, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 79 1.103256 2 Cr pz 26 -1.103233 1 Cr pz - 8 0.191174 1 Cr s 61 0.191118 2 Cr s - 6 0.160672 1 Cr s 59 0.160667 2 Cr s - - Vector 34 Occ=0.000000D+00 E= 6.464405D-02 Symmetry=a1 - MO Center= -8.7D-13, -1.4D-14, -6.2D-05, r^2= 1.9D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 9.908556 1 Cr s 61 -9.908467 2 Cr s - 26 4.202689 1 Cr pz 79 4.202609 2 Cr pz - 60 -3.093983 2 Cr s 7 3.093853 1 Cr s - 23 0.774579 1 Cr pz 76 0.774574 2 Cr pz - 44 0.473417 1 Cr d 0 97 -0.473387 2 Cr d 0 - - Vector 35 Occ=0.000000D+00 E= 7.643330D-02 Symmetry=b1 - MO Center= 8.6D-13, 1.4D-16, -5.9D-06, r^2= 8.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 -2.380964 1 Cr px 77 2.380963 2 Cr px - 98 0.579385 2 Cr d 1 45 0.579376 1 Cr d 1 - 88 0.190171 2 Cr d 1 35 0.190169 1 Cr d 1 - 83 0.184977 2 Cr d 1 30 0.184975 1 Cr d 1 - - Vector 36 Occ=0.000000D+00 E= 7.643330D-02 Symmetry=b2 - MO Center= -9.9D-16, 1.4D-14, -5.9D-06, r^2= 8.6D+00 + Vector 36 Occ=0.000000D+00 E= 7.643333D-02 Symmetry=b2 + MO Center= -1.9D-16, -5.5D-16, -5.8D-06, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 2.380964 1 Cr py 78 -2.380963 2 Cr py 96 0.579385 2 Cr d -1 43 0.579376 1 Cr d -1 86 0.190171 2 Cr d -1 33 0.190169 1 Cr d -1 - 81 0.184977 2 Cr d -1 28 0.184975 1 Cr d -1 + 81 0.184977 2 Cr d -1 28 0.184976 1 Cr d -1 - Vector 37 Occ=0.000000D+00 E= 7.783263D-02 Symmetry=a1 - MO Center= -2.0D-30, -1.9D-30, 6.2D-05, r^2= 1.0D+01 + Vector 37 Occ=0.000000D+00 E= 7.783264D-02 Symmetry=a1 + MO Center= 1.5D-31, -6.7D-31, 6.1D-05, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 2.278605 1 Cr s 60 2.278382 2 Cr s - 61 -1.515991 2 Cr s 8 -1.515343 1 Cr s - 79 1.362488 2 Cr pz 26 -1.362201 1 Cr pz + 7 2.278603 1 Cr s 60 2.278383 2 Cr s + 61 -1.515986 2 Cr s 8 -1.515348 1 Cr s + 79 1.362486 2 Cr pz 26 -1.362204 1 Cr pz 97 -0.554927 2 Cr d 0 44 -0.554891 1 Cr d 0 59 -0.266819 2 Cr s 6 -0.266815 1 Cr s - Vector 38 Occ=0.000000D+00 E= 1.647771D-01 Symmetry=a1 - MO Center= 2.3D-18, 1.9D-17, -2.2D-05, r^2= 5.7D+00 + Vector 38 Occ=0.000000D+00 E= 1.647772D-01 Symmetry=a1 + MO Center= 2.7D-16, 6.7D-16, -2.2D-05, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 0.571433 1 Cr d 2 99 0.571406 2 Cr d 2 - 94 -0.165909 2 Cr d 2 41 -0.165907 1 Cr d 2 + 46 -0.571433 1 Cr d 2 99 -0.571406 2 Cr d 2 + 94 0.165909 2 Cr d 2 41 0.165907 1 Cr d 2 Vector 39 Occ=0.000000D+00 E= 1.647772D-01 Symmetry=a2 - MO Center= 3.7D-18, 1.1D-17, -2.2D-05, r^2= 5.7D+00 + MO Center= 1.9D-15, 1.3D-15, -2.2D-05, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 -0.571433 1 Cr d -2 95 -0.571406 2 Cr d -2 + 90 0.165909 2 Cr d -2 37 0.165907 1 Cr d -2 + + Vector 40 Occ=0.000000D+00 E= 2.156651D-01 Symmetry=b2 + MO Center= -5.1D-16, 2.9D-16, 1.2D-06, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.812517 1 Cr d -1 96 0.812471 2 Cr d -1 + 78 0.303220 2 Cr py 25 0.303129 1 Cr py + + Vector 41 Occ=0.000000D+00 E= 2.156651D-01 Symmetry=b1 + MO Center= -1.4D-16, 2.0D-16, 1.2D-06, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 45 -0.812517 1 Cr d 1 98 0.812471 2 Cr d 1 + 77 -0.303220 2 Cr px 24 -0.303129 1 Cr px + + Vector 42 Occ=0.000000D+00 E= 2.386032D-01 Symmetry=a1 + MO Center= 2.7D-15, 3.2D-15, -1.7D-06, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.376137 2 Cr s 7 -1.376081 1 Cr s + 44 -0.993734 1 Cr d 0 97 0.993692 2 Cr d 0 + 61 -0.833231 2 Cr s 8 0.833203 1 Cr s + 76 -0.562186 2 Cr pz 23 -0.562180 1 Cr pz + 79 0.203936 2 Cr pz 26 0.203863 1 Cr pz + + Vector 43 Occ=0.000000D+00 E= 2.459635D-01 Symmetry=a1 + MO Center= 9.1D-16, 1.3D-15, 2.2D-05, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 1.244313 2 Cr d 2 46 -1.244301 1 Cr d 2 + + Vector 44 Occ=0.000000D+00 E= 2.459635D-01 Symmetry=a2 + MO Center= 3.3D-15, 6.0D-17, 2.2D-05, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 95 1.244313 2 Cr d -2 42 -1.244301 1 Cr d -2 + + Vector 45 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b1 + MO Center= -3.1D-15, -2.3D-17, -5.3D-05, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 4.150699 1 Cr px 77 -4.150659 2 Cr px + 45 -2.174504 1 Cr d 1 98 -2.174489 2 Cr d 1 + 93 0.174971 2 Cr d 1 40 0.174966 1 Cr d 1 + + Vector 46 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b2 + MO Center= -3.2D-15, -3.4D-15, -5.3D-05, r^2= 9.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -4.150699 1 Cr py 78 4.150659 2 Cr py + 43 -2.174504 1 Cr d -1 96 -2.174489 2 Cr d -1 + 91 0.174971 2 Cr d -1 38 0.174966 1 Cr d -1 + + Vector 47 Occ=0.000000D+00 E= 2.951093D-01 Symmetry=a1 + MO Center= 2.6D-14, 2.7D-14, -9.7D-05, r^2= 9.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 -3.700850 1 Cr pz 79 3.700016 2 Cr pz + 60 2.985287 2 Cr s 7 2.984095 1 Cr s + 44 -2.219569 1 Cr d 0 97 -2.219421 2 Cr d 0 + 8 -1.473099 1 Cr s 61 -1.471781 2 Cr s + 76 -0.587371 2 Cr pz 23 0.587187 1 Cr pz + + Vector 48 Occ=0.000000D+00 E= 2.993612D-01 Symmetry=b2 + MO Center= -1.3D-15, -2.7D-14, 5.8D-05, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.039693 1 Cr py 75 1.039681 2 Cr py + 78 -0.555925 2 Cr py 25 -0.555653 1 Cr py + 96 0.439206 2 Cr d -1 43 -0.439057 1 Cr d -1 + 72 -0.317859 2 Cr py 19 -0.317854 1 Cr py + + Vector 49 Occ=0.000000D+00 E= 2.993612D-01 Symmetry=b1 + MO Center= -2.6D-14, -1.4D-15, 5.8D-05, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.039693 1 Cr px 74 1.039681 2 Cr px + 77 -0.555925 2 Cr px 24 -0.555653 1 Cr px + 98 -0.439206 2 Cr d 1 45 0.439057 1 Cr d 1 + 71 -0.317859 2 Cr px 18 -0.317854 1 Cr px + + Vector 50 Occ=0.000000D+00 E= 3.088121D-01 Symmetry=a1 + MO Center= 1.5D-17, 1.7D-17, 1.1D-04, r^2= 1.3D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 -12.477048 2 Cr s 8 12.476897 1 Cr s + 7 12.085862 1 Cr s 60 -12.085556 2 Cr s + 79 8.035882 2 Cr pz 26 8.035497 1 Cr pz + 23 2.004470 1 Cr pz 76 2.004413 2 Cr pz + 97 -1.617863 2 Cr d 0 44 1.617629 1 Cr d 0 + + Vector 51 Occ=0.000000D+00 E= 3.977632D-01 Symmetry=a1 + MO Center= -3.2D-16, -6.3D-16, 4.5D-06, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.755672 2 Cr s 7 1.755582 1 Cr s + 44 -1.425561 1 Cr d 0 97 -1.425554 2 Cr d 0 + 26 -1.255041 1 Cr pz 79 1.254995 2 Cr pz + 8 -1.020714 1 Cr s 61 -1.020651 2 Cr s + 23 -0.854545 1 Cr pz 76 0.854523 2 Cr pz + + Vector 52 Occ=0.000000D+00 E= 5.326283D-01 Symmetry=b2 + MO Center= -1.3D-16, -1.3D-15, 4.2D-06, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 2.308563 1 Cr py 78 -2.308559 2 Cr py + 43 1.999247 1 Cr d -1 96 1.999247 2 Cr d -1 + 75 -1.970240 2 Cr py 22 1.970232 1 Cr py + 72 0.364608 2 Cr py 19 -0.364604 1 Cr py + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 14 Occ=1.000000D+00 E=-1.698497D+00 Symmetry=b2 + MO Center= 1.2D-32, -5.7D-18, -1.5D-04, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.549990 1 Cr py 72 0.549883 2 Cr py + 13 -0.252798 1 Cr py 66 -0.252749 2 Cr py + 16 0.226291 1 Cr py 69 0.226246 2 Cr py + + Vector 15 Occ=1.000000D+00 E=-1.698497D+00 Symmetry=b1 + MO Center= -5.7D-18, 9.3D-33, -1.5D-04, r^2= 9.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.549990 1 Cr px 71 0.549883 2 Cr px + 12 -0.252798 1 Cr px 65 -0.252749 2 Cr px + 15 0.226291 1 Cr px 68 0.226246 2 Cr px + + Vector 16 Occ=1.000000D+00 E=-1.654236D+00 Symmetry=b2 + MO Center= 3.5D-33, 6.7D-19, 1.5D-04, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 -0.564174 2 Cr py 19 0.564069 1 Cr py + 66 0.259379 2 Cr py 13 -0.259331 1 Cr py + 69 -0.234038 2 Cr py 16 0.233996 1 Cr py + + Vector 17 Occ=1.000000D+00 E=-1.654236D+00 Symmetry=b1 + MO Center= 6.8D-19, 2.3D-33, 1.5D-04, r^2= 9.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 -0.564174 2 Cr px 18 0.564069 1 Cr px + 65 0.259379 2 Cr px 12 -0.259331 1 Cr px + 68 -0.234038 2 Cr px 15 0.233996 1 Cr px + + Vector 18 Occ=1.000000D+00 E=-1.577704D+00 Symmetry=a1 + MO Center= -3.4D-16, -2.9D-16, 2.7D-05, r^2= 9.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.586201 2 Cr pz 20 0.586184 1 Cr pz + 67 -0.268020 2 Cr pz 14 -0.268012 1 Cr pz + 70 0.244288 2 Cr pz 17 0.244282 1 Cr pz + + Vector 19 Occ=1.000000D+00 E=-2.365154D-01 Symmetry=b1 + MO Center= 2.3D-16, -3.4D-32, -2.3D-05, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.284251 1 Cr d 1 88 -0.284242 2 Cr d 1 + 30 0.270597 1 Cr d 1 83 -0.270587 2 Cr d 1 + 40 0.244309 1 Cr d 1 93 -0.244301 2 Cr d 1 + + Vector 20 Occ=1.000000D+00 E=-2.365154D-01 Symmetry=b2 + MO Center= -3.5D-32, 2.3D-16, -2.3D-05, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 0.284251 1 Cr d -1 86 -0.284242 2 Cr d -1 + 28 0.270597 1 Cr d -1 81 -0.270587 2 Cr d -1 + 38 0.244309 1 Cr d -1 91 -0.244301 2 Cr d -1 + + Vector 21 Occ=1.000000D+00 E=-2.278794D-01 Symmetry=a1 + MO Center= -4.1D-16, -3.9D-16, -2.2D-05, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.285195 1 Cr d 0 87 0.285186 2 Cr d 0 + 29 0.266580 1 Cr d 0 82 0.266571 2 Cr d 0 + 39 0.215819 1 Cr d 0 92 0.215811 2 Cr d 0 + 7 -0.184951 1 Cr s 60 -0.184950 2 Cr s + + Vector 22 Occ=1.000000D+00 E=-1.597612D-01 Symmetry=a1 + MO Center= -1.8D-15, -3.7D-17, -6.8D-05, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -0.275619 1 Cr d 2 89 -0.275593 2 Cr d 2 + 31 -0.270423 1 Cr d 2 84 -0.270396 2 Cr d 2 + 41 -0.257859 1 Cr d 2 94 -0.257837 2 Cr d 2 + + Vector 23 Occ=1.000000D+00 E=-1.597611D-01 Symmetry=a2 + MO Center= -6.5D-16, -1.6D-15, -6.8D-05, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -0.275619 1 Cr d -2 85 -0.275593 2 Cr d -2 + 27 -0.270423 1 Cr d -2 80 -0.270396 2 Cr d -2 + 37 -0.257859 1 Cr d -2 90 -0.257837 2 Cr d -2 + + Vector 24 Occ=1.000000D+00 E=-1.545100D-01 Symmetry=a1 + MO Center= 1.2D-16, 1.4D-16, -4.2D-05, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.311261 1 Cr s 60 -0.311242 2 Cr s + 8 -0.289926 1 Cr s 61 -0.289907 2 Cr s + 6 0.262694 1 Cr s 59 0.262690 2 Cr s + 5 0.193152 1 Cr s 58 0.193149 2 Cr s + + Vector 25 Occ=0.000000D+00 E=-8.193691D-02 Symmetry=a1 + MO Center= 1.8D-29, 1.9D-29, 2.6D-05, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 1.441698 2 Cr s 8 -1.441685 1 Cr s + 7 -0.664027 1 Cr s 60 0.664026 2 Cr s + 59 -0.177686 2 Cr s 6 0.177679 1 Cr s + + Vector 26 Occ=0.000000D+00 E=-8.036047D-02 Symmetry=a1 + MO Center= -1.3D-15, 2.8D-17, 6.7D-05, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.309584 2 Cr d 2 36 -0.309562 1 Cr d 2 + 84 0.305157 2 Cr d 2 31 -0.305137 1 Cr d 2 + 94 0.273151 2 Cr d 2 41 -0.273129 1 Cr d 2 + 99 0.168356 2 Cr d 2 46 -0.168341 1 Cr d 2 + + Vector 27 Occ=0.000000D+00 E=-8.036039D-02 Symmetry=a2 + MO Center= 7.9D-16, 2.2D-16, 6.7D-05, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 85 -0.309584 2 Cr d -2 32 0.309562 1 Cr d -2 + 80 -0.305157 2 Cr d -2 27 0.305137 1 Cr d -2 + 90 -0.273151 2 Cr d -2 37 0.273129 1 Cr d -2 + 95 -0.168356 2 Cr d -2 42 0.168341 1 Cr d -2 + + Vector 28 Occ=0.000000D+00 E=-4.701889D-02 Symmetry=b1 + MO Center= 1.1D-15, 1.2D-15, -1.9D-04, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.472470 1 Cr px 77 0.472384 2 Cr px + + Vector 29 Occ=0.000000D+00 E=-4.701889D-02 Symmetry=b2 + MO Center= 4.6D-16, -6.2D-16, -1.9D-04, r^2= 5.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -0.472470 1 Cr py 78 -0.472384 2 Cr py + + Vector 30 Occ=0.000000D+00 E=-3.995773D-02 Symmetry=b2 + MO Center= -7.2D-16, -4.3D-18, 2.1D-04, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 78 -0.372787 2 Cr py 25 0.372678 1 Cr py + 81 -0.258812 2 Cr d -1 28 -0.258799 1 Cr d -1 + 86 -0.258175 2 Cr d -1 33 -0.258161 1 Cr d -1 + 91 -0.251490 2 Cr d -1 38 -0.251478 1 Cr d -1 + + Vector 31 Occ=0.000000D+00 E=-3.995773D-02 Symmetry=b1 + MO Center= 8.9D-16, 9.9D-17, 2.1D-04, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 77 0.372787 2 Cr px 24 -0.372678 1 Cr px + 83 -0.258812 2 Cr d 1 30 -0.258799 1 Cr d 1 + 88 -0.258175 2 Cr d 1 35 -0.258161 1 Cr d 1 + 93 -0.251490 2 Cr d 1 40 -0.251478 1 Cr d 1 + + Vector 32 Occ=0.000000D+00 E=-3.151570D-03 Symmetry=a1 + MO Center= -4.6D-16, -2.3D-16, 3.8D-05, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -0.875784 1 Cr s 61 0.875784 2 Cr s + 60 0.382640 2 Cr s 7 -0.382631 1 Cr s + 97 0.319641 2 Cr d 0 44 -0.319640 1 Cr d 0 + 26 -0.311463 1 Cr pz 79 -0.311438 2 Cr pz + 92 0.283184 2 Cr d 0 39 -0.283178 1 Cr d 0 + + Vector 33 Occ=0.000000D+00 E= 3.777370D-02 Symmetry=a1 + MO Center= -1.4D-15, -1.9D-15, -1.7D-05, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.103256 2 Cr pz 26 -1.103233 1 Cr pz + 8 0.191174 1 Cr s 61 0.191119 2 Cr s + 6 0.160672 1 Cr s 59 0.160667 2 Cr s + + Vector 34 Occ=0.000000D+00 E= 6.464406D-02 Symmetry=a1 + MO Center= -9.3D-30, -8.8D-30, -6.1D-05, r^2= 1.9D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 9.908555 1 Cr s 61 -9.908468 2 Cr s + 26 4.202688 1 Cr pz 79 4.202609 2 Cr pz + 60 -3.093982 2 Cr s 7 3.093853 1 Cr s + 23 0.774579 1 Cr pz 76 0.774574 2 Cr pz + 44 0.473416 1 Cr d 0 97 -0.473387 2 Cr d 0 + + Vector 35 Occ=0.000000D+00 E= 7.643333D-02 Symmetry=b1 + MO Center= 3.5D-16, -4.7D-16, -5.8D-06, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 2.380964 1 Cr px 77 -2.380963 2 Cr px + 98 -0.579385 2 Cr d 1 45 -0.579376 1 Cr d 1 + 88 -0.190171 2 Cr d 1 35 -0.190169 1 Cr d 1 + 83 -0.184977 2 Cr d 1 30 -0.184976 1 Cr d 1 + + Vector 36 Occ=0.000000D+00 E= 7.643333D-02 Symmetry=b2 + MO Center= -2.7D-16, -2.6D-17, -5.8D-06, r^2= 8.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 -2.380964 1 Cr py 78 2.380963 2 Cr py + 96 -0.579385 2 Cr d -1 43 -0.579376 1 Cr d -1 + 86 -0.190171 2 Cr d -1 33 -0.190169 1 Cr d -1 + 81 -0.184977 2 Cr d -1 28 -0.184976 1 Cr d -1 + + Vector 37 Occ=0.000000D+00 E= 7.783264D-02 Symmetry=a1 + MO Center= -3.3D-31, -8.1D-31, 6.1D-05, r^2= 1.0D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -2.278603 1 Cr s 60 -2.278383 2 Cr s + 61 1.515986 2 Cr s 8 1.515348 1 Cr s + 79 -1.362486 2 Cr pz 26 1.362204 1 Cr pz + 97 0.554927 2 Cr d 0 44 0.554891 1 Cr d 0 + 59 0.266819 2 Cr s 6 0.266815 1 Cr s + + Vector 38 Occ=0.000000D+00 E= 1.647772D-01 Symmetry=a1 + MO Center= 2.9D-16, 3.6D-16, -2.2D-05, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 -0.571433 1 Cr d 2 99 -0.571406 2 Cr d 2 + 94 0.165909 2 Cr d 2 41 0.165907 1 Cr d 2 + + Vector 39 Occ=0.000000D+00 E= 1.647772D-01 Symmetry=a2 + MO Center= -9.3D-16, 6.4D-16, -2.2D-05, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.571433 1 Cr d -2 95 0.571406 2 Cr d -2 90 -0.165909 2 Cr d -2 37 -0.165907 1 Cr d -2 - Vector 40 Occ=0.000000D+00 E= 2.156651D-01 Symmetry=b2 - MO Center= 2.8D-18, 1.1D-15, 1.3D-06, r^2= 7.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 -0.812517 1 Cr d -1 96 0.812471 2 Cr d -1 - 78 0.303221 2 Cr py 25 0.303128 1 Cr py - - Vector 41 Occ=0.000000D+00 E= 2.156651D-01 Symmetry=b1 - MO Center= 1.9D-15, 1.2D-17, 1.3D-06, r^2= 7.2D+00 + Vector 40 Occ=0.000000D+00 E= 2.156651D-01 Symmetry=b1 + MO Center= 1.1D-15, -1.7D-16, 1.2D-06, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 45 0.812517 1 Cr d 1 98 -0.812471 2 Cr d 1 - 77 0.303221 2 Cr px 24 0.303128 1 Cr px + 77 0.303220 2 Cr px 24 0.303129 1 Cr px - Vector 42 Occ=0.000000D+00 E= 2.386031D-01 Symmetry=a1 - MO Center= 2.4D-15, 2.9D-15, -1.7D-06, r^2= 7.2D+00 + Vector 41 Occ=0.000000D+00 E= 2.156651D-01 Symmetry=b2 + MO Center= -1.9D-16, 1.7D-15, 1.2D-06, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -1.376137 2 Cr s 7 1.376080 1 Cr s - 44 0.993734 1 Cr d 0 97 -0.993691 2 Cr d 0 - 61 0.833232 2 Cr s 8 -0.833203 1 Cr s - 76 0.562186 2 Cr pz 23 0.562180 1 Cr pz - 79 -0.203936 2 Cr pz 26 -0.203862 1 Cr pz + 43 -0.812517 1 Cr d -1 96 0.812471 2 Cr d -1 + 78 0.303220 2 Cr py 25 0.303129 1 Cr py + + Vector 42 Occ=0.000000D+00 E= 2.386032D-01 Symmetry=a1 + MO Center= 3.5D-15, 2.1D-15, -1.7D-06, r^2= 7.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 60 1.376137 2 Cr s 7 -1.376081 1 Cr s + 44 -0.993734 1 Cr d 0 97 0.993692 2 Cr d 0 + 61 -0.833231 2 Cr s 8 0.833203 1 Cr s + 76 -0.562186 2 Cr pz 23 -0.562180 1 Cr pz + 79 0.203936 2 Cr pz 26 0.203863 1 Cr pz Vector 43 Occ=0.000000D+00 E= 2.459635D-01 Symmetry=a1 - MO Center= 1.7D-15, 6.4D-17, 2.2D-05, r^2= 7.3D+00 + MO Center= 2.2D-15, 2.1D-15, 2.2D-05, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 99 -1.244313 2 Cr d 2 46 1.244301 1 Cr d 2 + 99 1.244313 2 Cr d 2 46 -1.244301 1 Cr d 2 Vector 44 Occ=0.000000D+00 E= 2.459635D-01 Symmetry=a2 - MO Center= 8.1D-16, 2.8D-15, 2.2D-05, r^2= 7.3D+00 + MO Center= 3.3D-15, 4.3D-15, 2.2D-05, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 95 1.244313 2 Cr d -2 42 -1.244301 1 Cr d -2 + 95 -1.244313 2 Cr d -2 42 1.244301 1 Cr d -2 Vector 45 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b2 - MO Center= -7.2D-16, -2.0D-15, -5.4D-05, r^2= 9.3D+00 + MO Center= -3.0D-15, -4.3D-15, -5.3D-05, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -4.150700 1 Cr py 78 4.150659 2 Cr py + 25 -4.150699 1 Cr py 78 4.150659 2 Cr py 43 -2.174504 1 Cr d -1 96 -2.174489 2 Cr d -1 91 0.174971 2 Cr d -1 38 0.174966 1 Cr d -1 Vector 46 Occ=0.000000D+00 E= 2.769119D-01 Symmetry=b1 - MO Center= -2.6D-15, -2.3D-15, -5.4D-05, r^2= 9.3D+00 + MO Center= -4.5D-15, -4.3D-15, -5.3D-05, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -4.150700 1 Cr px 77 4.150659 2 Cr px + 24 -4.150699 1 Cr px 77 4.150659 2 Cr px 45 2.174504 1 Cr d 1 98 2.174489 2 Cr d 1 93 -0.174971 2 Cr d 1 40 -0.174966 1 Cr d 1 - Vector 47 Occ=0.000000D+00 E= 2.951092D-01 Symmetry=a1 - MO Center= 2.6D-14, 2.6D-14, -9.9D-05, r^2= 9.5D+00 + Vector 47 Occ=0.000000D+00 E= 2.951093D-01 Symmetry=a1 + MO Center= 2.5D-14, 2.6D-14, -9.7D-05, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -3.700857 1 Cr pz 79 3.700009 2 Cr pz - 60 2.985297 2 Cr s 7 2.984085 1 Cr s - 44 -2.219570 1 Cr d 0 97 -2.219420 2 Cr d 0 - 8 -1.473109 1 Cr s 61 -1.471770 2 Cr s - 76 -0.587372 2 Cr pz 23 0.587185 1 Cr pz + 26 -3.700850 1 Cr pz 79 3.700016 2 Cr pz + 60 2.985287 2 Cr s 7 2.984095 1 Cr s + 44 -2.219569 1 Cr d 0 97 -2.219421 2 Cr d 0 + 8 -1.473099 1 Cr s 61 -1.471781 2 Cr s + 76 -0.587371 2 Cr pz 23 0.587187 1 Cr pz Vector 48 Occ=0.000000D+00 E= 2.993612D-01 Symmetry=b2 - MO Center= -6.0D-17, -2.6D-14, 5.9D-05, r^2= 5.5D+00 + MO Center= 1.2D-15, -2.7D-14, 5.8D-05, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.039693 1 Cr py 75 1.039680 2 Cr py - 78 -0.555927 2 Cr py 25 -0.555650 1 Cr py - 96 0.439208 2 Cr d -1 43 -0.439055 1 Cr d -1 - 72 -0.317859 2 Cr py 19 -0.317854 1 Cr py + 22 -1.039693 1 Cr py 75 -1.039681 2 Cr py + 78 0.555925 2 Cr py 25 0.555653 1 Cr py + 96 -0.439206 2 Cr d -1 43 0.439057 1 Cr d -1 + 72 0.317859 2 Cr py 19 0.317854 1 Cr py Vector 49 Occ=0.000000D+00 E= 2.993612D-01 Symmetry=b1 - MO Center= -2.6D-14, -4.6D-17, 5.9D-05, r^2= 5.5D+00 + MO Center= -2.6D-14, -4.2D-16, 5.8D-05, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.039693 1 Cr px 74 -1.039680 2 Cr px - 77 0.555927 2 Cr px 24 0.555650 1 Cr px - 98 0.439208 2 Cr d 1 45 -0.439055 1 Cr d 1 + 21 -1.039693 1 Cr px 74 -1.039681 2 Cr px + 77 0.555925 2 Cr px 24 0.555653 1 Cr px + 98 0.439206 2 Cr d 1 45 -0.439057 1 Cr d 1 71 0.317859 2 Cr px 18 0.317854 1 Cr px Vector 50 Occ=0.000000D+00 E= 3.088121D-01 Symmetry=a1 - MO Center= 1.4D-29, -1.7D-29, 1.1D-04, r^2= 1.3D+01 + MO Center= -6.3D-29, 1.3D-29, 1.1D-04, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -12.477050 2 Cr s 8 12.476896 1 Cr s - 7 12.085865 1 Cr s 60 -12.085554 2 Cr s - 79 8.035885 2 Cr pz 26 8.035494 1 Cr pz - 23 2.004470 1 Cr pz 76 2.004413 2 Cr pz - 97 -1.617865 2 Cr d 0 44 1.617627 1 Cr d 0 + 61 12.477048 2 Cr s 8 -12.476897 1 Cr s + 7 -12.085862 1 Cr s 60 12.085556 2 Cr s + 79 -8.035882 2 Cr pz 26 -8.035497 1 Cr pz + 23 -2.004470 1 Cr pz 76 -2.004413 2 Cr pz + 97 1.617863 2 Cr d 0 44 -1.617629 1 Cr d 0 - Vector 51 Occ=0.000000D+00 E= 3.977631D-01 Symmetry=a1 - MO Center= -4.3D-16, -4.3D-16, 4.6D-06, r^2= 5.2D+00 + Vector 51 Occ=0.000000D+00 E= 3.977632D-01 Symmetry=a1 + MO Center= -2.8D-16, -4.1D-16, 4.5D-06, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -1.755673 2 Cr s 7 -1.755582 1 Cr s - 44 1.425562 1 Cr d 0 97 1.425554 2 Cr d 0 - 26 1.255042 1 Cr pz 79 -1.254995 2 Cr pz - 8 1.020715 1 Cr s 61 1.020651 2 Cr s - 23 0.854545 1 Cr pz 76 -0.854522 2 Cr pz + 60 -1.755672 2 Cr s 7 -1.755582 1 Cr s + 44 1.425561 1 Cr d 0 97 1.425554 2 Cr d 0 + 26 1.255041 1 Cr pz 79 -1.254995 2 Cr pz + 8 1.020714 1 Cr s 61 1.020651 2 Cr s + 23 0.854545 1 Cr pz 76 -0.854523 2 Cr pz - Vector 52 Occ=0.000000D+00 E= 5.326283D-01 Symmetry=b1 - MO Center= -3.1D-17, -5.7D-16, 4.2D-06, r^2= 5.3D+00 + Vector 52 Occ=0.000000D+00 E= 5.326283D-01 Symmetry=b2 + MO Center= -3.2D-16, 2.8D-16, 4.2D-06, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -2.308564 1 Cr px 77 2.308559 2 Cr px - 45 1.999247 1 Cr d 1 98 1.999247 2 Cr d 1 - 74 1.970240 2 Cr px 21 -1.970232 1 Cr px - 71 -0.364608 2 Cr px 18 0.364604 1 Cr px + 25 -2.308563 1 Cr py 78 2.308559 2 Cr py + 43 -1.999247 1 Cr d -1 96 -1.999247 2 Cr d -1 + 75 1.970240 2 Cr py 22 -1.970232 1 Cr py + 72 -0.364608 2 Cr py 19 0.364604 1 Cr py alpha - beta orbital overlaps @@ -14163,7 +14322,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 8 7 9 10 + beta 1 2 3 4 5 6 7 8 10 9 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 @@ -14173,17 +14332,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 alpha 21 22 23 24 25 26 27 28 29 30 - beta 21 22 23 24 25 26 27 28 29 31 + beta 21 22 23 24 25 26 27 29 28 31 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 - beta 30 32 33 34 36 35 37 38 39 41 + beta 30 32 33 34 35 36 37 38 39 41 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 41 42 43 44 45 46 47 48 49 50 - beta 40 42 43 44 46 45 47 49 48 50 + beta 40 42 43 44 46 45 47 48 49 50 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 @@ -14203,7 +14362,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 alpha 81 82 83 84 85 86 87 88 89 90 - beta 82 81 83 84 85 86 87 88 89 90 + beta 81 82 83 85 84 86 87 89 88 90 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 @@ -14213,7 +14372,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 alpha 101 102 103 104 105 106 - beta 102 101 103 104 105 106 + beta 101 102 103 104 105 106 overlap 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- @@ -14228,8 +14387,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 239.804822583619 0.000000000000 0.000000000000 - 0.000000000000 239.804822583619 0.000000000000 + 239.804837661374 0.000000000000 0.000000000000 + 0.000000000000 239.804837661374 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Multipole analysis of the density @@ -14241,14 +14400,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 0.000945 0.000472 0.000472 0.000000 + 1 0 0 1 0.000932 0.000466 0.000466 0.000000 - 2 2 0 0 -25.293538 -12.646769 -12.646769 0.000000 + 2 2 0 0 -25.293542 -12.646771 -12.646771 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -25.293538 -12.646769 -12.646769 0.000000 + 2 0 2 0 -25.293542 -12.646771 -12.646771 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -22.429607 -66.617772 -66.617772 110.805936 + 2 0 0 2 -22.429612 -66.617777 -66.617777 110.805943 Parallel integral file used 71 records with 0 large values @@ -14269,8 +14428,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 cr 24.0000 0.00000000 0.00000000 -0.80401113 - 2 cr 24.0000 0.00000000 0.00000000 0.80401113 + 1 cr 24.0000 0.00000000 0.00000000 -0.80401115 + 2 cr 24.0000 0.00000000 0.00000000 0.80401115 Atomic Mass ----------- @@ -14278,7 +14437,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 cr 51.940500 - Effective nuclear repulsion energy (a.u.) 189.5534058971 + Effective nuclear repulsion energy (a.u.) 189.5533999380 Nuclear Dipole moment (a.u.) ---------------------------- @@ -14298,6 +14457,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 2 + NWChem DFT Module ----------------- @@ -14308,7 +14468,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 The DFT is already converged - Total DFT energy = -2088.382885770904 + Total DFT energy = -2088.382885769614 @@ -14336,14 +14496,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.02 | 20.34 | + | CPU | 0.01 | 7.49 | ---------------------------------------- - | WALL | 0.03 | 20.34 | + | WALL | 0.01 | 7.49 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -2088.38288577 3.7D-10 0.00000 0.00000 0.00001 0.00003 374.1 +@ 3 -2088.38288577 4.0D-10 0.00000 0.00000 0.00001 0.00003 155.7 ok ok ok ok @@ -14365,7 +14525,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -2088.38288577 3.7D-10 0.00000 0.00000 0.00001 0.00003 374.1 +@ 3 -2088.38288577 4.0D-10 0.00000 0.00000 0.00001 0.00003 155.7 ok ok ok ok @@ -14388,8 +14548,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 cr 24.0000 0.00000000 0.00000000 -0.80401113 - 2 cr 24.0000 0.00000000 0.00000000 0.80401113 + 1 cr 24.0000 0.00000000 0.00000000 -0.80401115 + 2 cr 24.0000 0.00000000 0.00000000 0.80401115 Atomic Mass ----------- @@ -14397,7 +14557,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 cr 51.940500 - Effective nuclear repulsion energy (a.u.) 189.5534058971 + Effective nuclear repulsion energy (a.u.) 189.5533999380 Nuclear Dipole moment (a.u.) ---------------------------- @@ -14445,7 +14605,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 184.2s wall: 186.5s + Task times cpu: 73.7s wall: 76.5s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -14456,11 +14616,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 6238 6238 7.90e+05 1.63e+05 1.90e+04 16 0 0 -number of processes/call 1.00e+00 1.01e+00 1.14e+00 2.00e+00 0.00e+00 -bytes total: 1.55e+09 4.84e+08 6.80e+08 3.07e+03 0.00e+00 0.00e+00 -bytes remote: 2.17e+08 6.11e+07 1.05e+08 1.54e+03 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 5303392 bytes +calls: 6992 6992 3.02e+05 7.64e+04 8446 0 0 3022 +number of processes/call 1.19e+00 1.24e+00 1.01e+00 0.00e+00 0.00e+00 +bytes total: 8.65e+08 2.21e+08 1.92e+08 0.00e+00 0.00e+00 2.42e+04 +bytes remote: 4.91e+08 9.31e+07 1.08e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 1510280 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -14469,11 +14629,11 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 26 55 + maximum number of blocks 26 57 current total bytes 0 0 - maximum total bytes 46010912 39914960 - maximum total K-bytes 46011 39915 - maximum total M-bytes 47 40 + maximum total bytes 23335552 39914960 + maximum total K-bytes 23336 39915 + maximum total M-bytes 24 40 NWChem Input Module @@ -14483,41 +14643,33 @@ MA usage statistics: - - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.7" (2005), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. - - CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - E. Apra, T. L. Windus, T. P. Straatsma, E. J. Bylaska, W. de Jong, - S. Hirata, M. Valiev, M. T. Hackler, L. Pollack, K. Kowalski, - R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, - V. Tipparaju, M. Krishnan, A. A. Auer, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, - B. Meng, T. Nakajima, S. Niu, M. Rosing, G. Sandrone, M. Stave, - H. Taylor, G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.7" (2005), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - - Total times cpu: 367.9s wall: 374.2s + Total times cpu: 149.0s wall: 155.7s diff --git a/QA/tests/dft_feco5/dft_feco5.out b/QA/tests/dft_feco5/dft_feco5.out index 3d10ee4c33..73beebb702 100644 --- a/QA/tests/dft_feco5/dft_feco5.out +++ b/QA/tests/dft_feco5/dft_feco5.out @@ -78,7 +78,7 @@ task dft energy - Northwest Computational Chemistry Package (NWChem) 4.0 + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ @@ -86,78 +86,43 @@ task dft energy Pacific Northwest National Laboratory Richland, WA 99352 - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = snickers - program = /msrc/home/sohirata/nwchem/bin/LINUX/nwchem - date = Fri Jan 4 15:29:34 2002 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:28:54 2010 - compiled = Fri Jan 4 13:57:12 PST 2002 - source = /msrc/home/sohirata/nwchem + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = dft_feco5.nw prefix = dft_feco5. - data base = ./dft_feco5.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_feco5.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -165,19 +130,19 @@ task dft energy Memory information ------------------ - heap = 8847354 doubles = 67.5 Mbytes - stack = 2949107 doubles = 22.5 Mbytes - global = 11796484 doubles = 90.0 Mbytes (within heap+stack) - total = 11796461 doubles = 90.0 Mbytes - verify = yes - hardfail = no + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - 0 permanent = . - 0 scratch = . + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir @@ -289,18 +254,18 @@ task dft energy 35 Bend 11 1 3 90.00000 36 Bend 11 1 6 120.00000 37 Bend 11 1 7 120.00000 - 38 Torsion 1 2 6 9 -180.00000 - 39 Torsion 1 2 7 10 -180.00000 - 40 Torsion 1 2 8 11 180.00000 + 38 Torsion 1 2 6 9 180.00000 + 39 Torsion 1 2 7 10 180.00000 + 40 Torsion 1 2 8 11 -180.00000 41 Torsion 1 3 6 9 -180.00000 - 42 Torsion 1 3 7 10 180.00000 - 43 Torsion 1 3 8 11 -180.00000 + 42 Torsion 1 3 7 10 -180.00000 + 43 Torsion 1 3 8 11 180.00000 44 Torsion 1 6 2 4 180.00000 - 45 Torsion 1 6 3 5 180.00000 + 45 Torsion 1 6 3 5 -180.00000 46 Torsion 1 6 7 10 180.00000 47 Torsion 1 6 8 11 180.00000 - 48 Torsion 1 7 2 4 180.00000 - 49 Torsion 1 7 3 5 -180.00000 + 48 Torsion 1 7 2 4 -180.00000 + 49 Torsion 1 7 3 5 180.00000 50 Torsion 1 7 6 9 180.00000 51 Torsion 1 7 8 11 180.00000 52 Torsion 1 8 2 4 180.00000 @@ -308,6 +273,23 @@ task dft energy 54 Torsion 1 8 6 9 180.00000 55 Torsion 1 8 7 10 180.00000 + + XYZ format geometry + ------------------- + 11 + geometry + fe 0.00000000 0.00000000 0.00000000 + c 0.00000000 0.00000000 1.80680057 + c 0.00000000 0.00000000 -1.80680057 + o 0.00000000 0.00000000 2.95880092 + o 0.00000000 0.00000000 -2.95880092 + c 1.29209669 1.29209669 0.00000000 + c -1.76503691 0.47294021 0.00000000 + c 0.47294021 -1.76503691 0.00000000 + o 2.10668384 2.10668384 0.00000000 + o -2.87778364 0.77109980 0.00000000 + o 0.77109980 -2.87778364 0.00000000 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -356,7 +338,7 @@ task dft energy library name resolved from: .nwchemrc - library file name is: + library file name is: Basis "ao basis" -> "" (cartesian) ----- @@ -391,9 +373,9 @@ task dft energy -------------- --------------------------------------------------------- 1 S 2.80806450E+03 0.002018 1 S 4.21138280E+02 0.015433 - 1 S 9.55866160E+01 0.075581 + 1 S 9.55866160E+01 0.075582 1 S 2.67390040E+01 0.247828 - 1 S 8.43282680E+00 0.479372 + 1 S 8.43282680E+00 0.479373 1 S 2.76058210E+00 0.333834 2 S 5.44700450E+00 -0.077841 @@ -465,7 +447,7 @@ task dft energy library name resolved from: .nwchemrc - library file name is: + library file name is: Basis "cd basis" -> "" (cartesian) ----- @@ -584,8 +566,8 @@ task dft energy fe DGauss A1 DFT Coulomb Fitting 20 55 10s5p5d - case t19 --- Default DFT (energy) - --------------------------------- + case t19 --- Default DFT (energy) + --------------------------------- NWChem DFT Module ----------------- @@ -596,8 +578,6 @@ task dft energy Caching 1-el integrals Rotation of axis - itol2e modified to match energy - convergence criterion. General Information ------------------- @@ -616,14 +596,14 @@ task dft energy A Charge density fitting basis will be used. CD basis - number of functions: 395 number of shells: 150 - Convergence on energy requested: 0.10E-05 - Convergence on density requested: 0.10E-04 - Convergence on gradient requested: 0.50E-03 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- - Slater Exchange Functional 1.00 local - VWN V Correlation Functional 1.00 local + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local Grid Information ---------------- @@ -644,7 +624,7 @@ task dft energy Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 0.10E-01 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -656,12 +636,11 @@ task dft energy Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 0.10E-09 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 0.10E-07 - Spatial weight screening/radius(au): 0.25E+02 + Schwarz screening/accCoul: 1.00D-08 Superposition of Atomic Density Guess @@ -672,11 +651,11 @@ task dft energy Non-variational initial energy ------------------------------ - Total energy = -1827.679477 + Total energy = -1827.679833 1-e energy = -4099.408592 - 2-e energy = 1473.233496 - HOMO = -0.328825 - LUMO = -0.090664 + 2-e energy = 1473.233141 + HOMO = -0.328823 + LUMO = -0.090738 Symmetry analysis of molecular orbitals - initial @@ -702,163 +681,173 @@ task dft energy 51 e" 52 e' 53 e' 54 a2" 55 a2' 56 e' 57 e' 58 a1' + Time after variat. SCF: 1.2 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 12235520. - This is reduced with Schwarz screening to: 5362125. - Incore requires a per proc buffer size of: 5423101. - The minimum integral buffer size is: 14220. - Minimum dble words available (all nodes) is: 11505512 - This is reduced (for later use) to: 10393083 - Suggested buffer size is: 5423101 + Maximum number of 3-center 2e- integrals is: 12235520. + This is reduced with Schwarz screening to: 5362125. + Incore requires a per proc buffer size of: 1799667. + The minimum integral buffer size is: 113760 + Minimum dble words available (all nodes) is: 32753521 + This is reduced (for later use) to: 32369900 + Suggested buffer size is: 1799667 - 5.423 MW buffer allocated for incore 3-center + 1.800 MW buffer allocated for incore 3-center 2e- integral storage on stack. The percent of 3c 2e- integrals held in-core is: 100.00 - Time prior to 1st pass: 23.2 + Time prior to 1st pass: 1.5 - Grid_pts file = ./dft_feco5.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_feco5.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. records in file = 89054 + Max. records in memory = 18 Max. recs in file = 111194 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 7.08 7082938 - Stack Space remaining (MW): 0.00 0 + Heap Space remaining (MW): 16.15 16149015 + Stack Space remaining (MW): 14.58 14581915 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1822.8250739257 -2.62E+03 6.21E-02 9.96E+00 29.5 - d= 0,ls=0.0,diis 2 -1811.2256651871 1.16E+01 7.18E-02 6.78E+01 33.9 - d= 0,ls=0.0,diis 3 -1819.6749039738 -8.45E+00 9.88E-03 3.75E+01 38.3 - d= 0,ls=0.0,diis 4 -1821.7854403040 -2.11E+00 3.09E-03 1.89E+01 42.7 - d= 0,ls=0.0,diis 5 -1821.2542142726 5.31E-01 3.04E-03 2.34E+01 47.2 - d= 0,ls=0.0,diis 6 -1821.5443546699 -2.90E-01 4.71E-03 2.13E+01 51.6 - d= 0,ls=0.0,diis 7 -1821.9362587329 -3.92E-01 5.47E-03 1.80E+01 56.1 - d= 0,ls=0.0,diis 8 -1821.6776089426 2.59E-01 2.03E-03 1.97E+01 60.5 - d= 0,ls=0.0,diis 9 -1821.7478619681 -7.03E-02 2.15E-05 1.90E+01 64.9 - d= 0,ls=0.0,diis 10 -1821.7463541144 1.51E-03 1.30E-03 1.90E+01 69.4 - d= 0,ls=0.0,diis 11 -1821.6767627807 6.96E-02 4.32E-04 1.95E+01 73.8 - d= 0,ls=0.0,diis 12 -1821.6904827896 -1.37E-02 2.70E-02 1.93E+01 78.3 - d= 0,ls=0.0,diis 13 -1823.5838363524 -1.89E+00 7.39E-03 1.27E+00 82.8 - d= 0,ls=0.0,diis 14 -1823.6377953923 -5.40E-02 2.27E-03 5.52E-01 87.2 - d= 0,ls=0.0,diis 15 -1823.6760122694 -3.82E-02 9.76E-04 5.48E-02 91.6 - d= 0,ls=0.0,diis 16 -1823.6801805525 -4.17E-03 9.43E-05 8.51E-05 96.0 - d= 0,ls=0.0,diis 17 -1823.6801925326 -1.20E-05 3.58E-05 4.60E-05 100.4 - d= 0,ls=0.0,diis 18 -1823.6801958953 -3.36E-06 8.72E-06 3.19E-06 104.9 - d= 0,ls=0.0,diis 19 -1823.6801961331 -2.38E-07 9.51E-07 1.01E-07 109.3 + d= 0,ls=0.0,diis 1 -1822.8247493677 -2.62D+03 6.20D-02 9.95D+00 1.9 + d= 0,ls=0.0,diis 2 -1811.2270743771 1.16D+01 7.18D-02 6.78D+01 2.3 + d= 0,ls=0.0,diis 3 -1819.6761377974 -8.45D+00 9.88D-03 3.75D+01 2.7 + d= 0,ls=0.0,diis 4 -1821.7869848586 -2.11D+00 3.10D-03 1.88D+01 3.0 + d= 0,ls=0.0,diis 5 -1821.2545680574 5.32D-01 3.05D-03 2.34D+01 3.4 + d= 0,ls=0.0,diis 6 -1821.5447076103 -2.90D-01 4.72D-03 2.13D+01 3.8 + d= 0,ls=0.0,diis 7 -1821.9353263648 -3.91D-01 5.47D-03 1.80D+01 4.2 + d= 0,ls=0.0,diis 8 -1821.6791598113 2.56D-01 2.03D-03 1.97D+01 4.5 + d= 0,ls=0.0,diis 9 -1821.7478049111 -6.86D-02 2.56D-05 1.90D+01 4.9 + d= 0,ls=0.0,diis 10 -1821.7460119220 1.79D-03 1.30D-03 1.90D+01 5.3 + d= 0,ls=0.0,diis 11 -1821.6760321820 7.00D-02 4.30D-04 1.95D+01 5.7 + d= 0,ls=0.0,diis 12 -1821.6883234216 -1.23D-02 2.70D-02 1.94D+01 6.0 + d= 0,ls=0.0,diis 13 -1823.5830775997 -1.89D+00 7.42D-03 1.28D+00 6.4 + d= 0,ls=0.0,diis 14 -1823.6373128149 -5.42D-02 2.29D-03 5.58D-01 6.8 + d= 0,ls=0.0,diis 15 -1823.6759674357 -3.87D-02 9.81D-04 5.54D-02 7.2 + d= 0,ls=0.0,diis 16 -1823.6801806140 -4.21D-03 9.42D-05 8.51D-05 7.5 + d= 0,ls=0.0,diis 17 -1823.6801926469 -1.20D-05 3.56D-05 4.49D-05 7.9 + d= 0,ls=0.0,diis 18 -1823.6801959292 -3.28D-06 8.81D-06 3.23D-06 8.3 + d= 0,ls=0.0,diis 19 -1823.6801961701 -2.41D-07 9.79D-07 1.05D-07 8.7 - Total DFT energy = -1823.680196133116 - One electron energy = -4105.874656902371 - Coulomb energy = 1601.844830889615 - Exchange-Corr. energy = -118.145988214549 - Nuclear repulsion energy = 798.495618094190 + Total DFT energy = -1823.680196170075 + One electron energy = -4105.874590454013 + Coulomb energy = 1601.844762187369 + Exchange-Corr. energy = -118.145985997622 + Nuclear repulsion energy = 798.495618094190 - Numeric. integr. density = 95.999997048101 + Numeric. integr. density = 95.999997053798 - Total iterative time = 86.1s + Total iterative time = 7.2s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 20 Occ=2.000000E+00 E=-1.070170E+00 Symmetry=a1' - MO Center= 6.4E-15, -7.3E-15, -4.5E-12, r^2= 7.3E+00 + Vector 19 Occ=2.000000D+00 E=-2.132706D+00 Symmetry=e' + MO Center= -1.2D-03, -2.0D-03, -3.7D-20, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -0.318095 5 O s 58 -0.318095 4 O s - 74 0.195533 5 O s 59 0.195533 4 O s - 47 -0.167651 3 C pz 32 0.167651 2 C pz - 43 0.164725 3 C s 28 0.164725 2 C s + 10 0.845924 1 Fe py 9 -0.661769 1 Fe px + 7 -0.319534 1 Fe py 6 0.249973 1 Fe px - Vector 21 Occ=2.000000E+00 E=-1.070007E+00 Symmetry=a2" - MO Center= -1.3E-19, -9.4E-20, 4.5E-12, r^2= 7.3E+00 + Vector 20 Occ=2.000000D+00 E=-1.070170D+00 Symmetry=a1' + MO Center= -2.0D-16, -3.5D-16, 7.8D-12, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 -0.321425 4 O s 73 0.321425 5 O s - 59 0.185899 4 O s 74 -0.185899 5 O s - 32 0.168290 2 C pz 47 0.168290 3 C pz - 28 0.166752 2 C s 43 -0.166752 3 C s - 57 0.150223 4 O s 72 -0.150223 5 O s + 58 0.318095 4 O s 73 0.318095 5 O s + 59 -0.195533 4 O s 74 -0.195533 5 O s + 32 -0.167651 2 C pz 47 0.167651 3 C pz + 28 -0.164725 2 C s 43 -0.164725 3 C s - Vector 22 Occ=2.000000E+00 E=-1.059564E+00 Symmetry=a1' - MO Center= -3.6E-17, 2.4E-17, -3.1E-18, r^2= 7.4E+00 + Vector 21 Occ=2.000000D+00 E=-1.070007D+00 Symmetry=a2" + MO Center= -6.0D-19, -5.4D-19, -7.8D-12, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.321425 5 O s 58 -0.321425 4 O s + 74 -0.185899 5 O s 59 0.185899 4 O s + 47 0.168290 3 C pz 32 0.168290 2 C pz + 43 -0.166752 3 C s 28 0.166752 2 C s + 72 -0.150223 5 O s 57 0.150223 4 O s + + Vector 22 Occ=2.000000D+00 E=-1.059564D+00 Symmetry=a1' + MO Center= 1.1D-16, 2.2D-16, -1.1D-18, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 133 -0.261936 9 O s 148 -0.261936 10 O s 163 -0.261936 11 O s - Vector 23 Occ=2.000000E+00 E=-1.059528E+00 Symmetry=e' - MO Center= -2.7E-01, 1.3E+00, -5.1E-20, r^2= 5.6E+00 + Vector 23 Occ=2.000000D+00 E=-1.059528D+00 Symmetry=e' + MO Center= 1.3D+00, -3.2D-01, -9.5D-18, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 133 -0.324891 9 O s 148 0.314560 10 O s - 134 0.200443 9 O s 149 -0.194070 10 O s - 88 0.168504 6 C s 103 -0.163146 7 C s - 105 0.160097 7 C px 132 0.153147 9 O s + 133 -0.321162 9 O s 163 0.318522 11 O s + 134 0.198143 9 O s 164 -0.196514 11 O s + 88 0.166570 6 C s 118 -0.165201 8 C s + 121 0.162117 8 C py 132 0.151390 9 O s + 162 -0.150145 11 O s - Vector 24 Occ=2.000000E+00 E=-1.059528E+00 Symmetry=e' - MO Center= 2.7E-01, -1.3E+00, -1.8E-19, r^2= 5.6E+00 + Vector 24 Occ=2.000000D+00 E=-1.059528D+00 Symmetry=e' + MO Center= -1.3D+00, 3.2D-01, 5.4D-17, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 0.369187 11 O s 164 -0.227772 11 O s - 148 -0.193540 10 O s 118 -0.191478 8 C s - 121 0.187976 8 C py 133 -0.175647 9 O s - 162 -0.174027 11 O s 166 -0.166321 11 O py + 148 -0.369322 10 O s 149 0.227855 10 O s + 103 0.191548 7 C s 105 -0.188043 7 C px + 163 0.186947 11 O s 133 0.182375 9 O s + 147 0.174091 10 O s 150 0.166381 10 O px - Vector 25 Occ=2.000000E+00 E=-5.739276E-01 Symmetry=a1' - MO Center= 8.5E-15, 8.8E-15, 1.9E-14, r^2= 4.6E+00 + Vector 25 Occ=2.000000D+00 E=-5.739276D-01 Symmetry=a1' + MO Center= -2.9D-16, -6.5D-16, 5.2D-17, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.271573 1 Fe s 28 0.216002 2 C s 43 0.216002 3 C s 29 0.185920 2 C s 44 0.185920 3 C s - Vector 26 Occ=2.000000E+00 E=-5.307927E-01 Symmetry=a2" - MO Center= -4.4E-19, -2.6E-18, -1.9E-14, r^2= 8.2E+00 + Vector 26 Occ=2.000000D+00 E=-5.307927D-01 Symmetry=a2" + MO Center= -7.4D-17, -3.4D-17, 2.9D-14, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.318014 5 O pz 62 0.318014 4 O pz - 43 0.262290 3 C s 28 -0.262290 2 C s + 62 0.318014 4 O pz 77 0.318014 5 O pz + 28 -0.262290 2 C s 43 0.262290 3 C s 74 -0.251685 5 O s 59 0.251685 4 O s - 73 0.201489 5 O s 58 -0.201489 4 O s + 58 -0.201489 4 O s 73 0.201489 5 O s 44 0.165631 3 C s 29 -0.165631 2 C s - Vector 27 Occ=2.000000E+00 E=-5.221399E-01 Symmetry=e' - MO Center= -8.3E-02, -1.3E+00, -4.6E-19, r^2= 6.5E+00 + Vector 27 Occ=2.000000D+00 E=-5.221399D-01 Symmetry=e' + MO Center= 9.7D-01, -8.4D-01, -1.4D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 166 0.348737 11 O py 118 0.304728 8 C s - 164 -0.262756 11 O s 163 0.228636 11 O s - 150 -0.224447 10 O px 103 -0.195821 7 C s - 149 0.168849 10 O s 119 0.155237 8 C s + 166 -0.337408 11 O py 118 -0.295033 8 C s + 164 0.254396 11 O s 88 0.226571 6 C s + 163 -0.221362 11 O s 134 -0.195363 9 O s + 135 -0.190728 9 O px 136 -0.188810 9 O py + 133 0.169995 9 O s 119 -0.150298 8 C s - Vector 28 Occ=2.000000E+00 E=-5.221399E-01 Symmetry=e' - MO Center= 8.3E-02, 1.3E+00, -5.5E-20, r^2= 6.5E+00 + Vector 28 Occ=2.000000D+00 E=-5.221399D-01 Symmetry=e' + MO Center= -9.7D-01, 8.4D-01, 2.1D-16, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 -0.288992 6 C s 150 0.272908 10 O px - 134 0.249187 9 O s 136 0.242549 9 O py - 135 0.241554 9 O px 103 0.238813 7 C s - 133 -0.216829 9 O s 149 -0.205919 10 O s - 16 0.188334 1 Fe dxy 148 0.179180 10 O s + 150 0.344442 10 O px 103 0.301148 7 C s + 149 -0.259669 10 O s 148 0.225950 10 O s + 88 -0.209865 6 C s 134 0.180958 9 O s + 136 0.176812 9 O py 135 0.174741 9 O px + 133 -0.157460 9 O s 104 0.153413 7 C s - Vector 29 Occ=2.000000E+00 E=-5.183797E-01 Symmetry=a1' - MO Center= 3.8E-15, -4.4E-15, -1.4E-15, r^2= 8.5E+00 + Vector 29 Occ=2.000000D+00 E=-5.183797D-01 Symmetry=a1' + MO Center= -4.9D-14, 1.7D-14, -2.5D-14, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 -0.239785 5 O pz 62 0.239785 4 O pz - 166 0.196994 11 O py 150 0.196994 10 O px - 59 0.175211 4 O s 74 0.175211 5 O s - 29 -0.170219 2 C s 44 -0.170219 3 C s - 20 0.167227 1 Fe dzz 43 -0.163304 3 C s + 77 0.239785 5 O pz 62 -0.239785 4 O pz + 150 -0.196994 10 O px 166 -0.196994 11 O py + 74 -0.175211 5 O s 59 -0.175211 4 O s + 44 0.170219 3 C s 29 0.170219 2 C s + 20 -0.167227 1 Fe dzz 43 0.163304 3 C s - Vector 30 Occ=2.000000E+00 E=-4.713067E-01 Symmetry=a1' - MO Center= -8.8E-14, -2.7E-14, -4.9E-15, r^2= 8.0E+00 + Vector 30 Occ=2.000000D+00 E=-4.713067D-01 Symmetry=a1' + MO Center= -4.8D-15, 1.6D-15, -8.9D-15, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 77 -0.312038 5 O pz 62 0.312038 4 O pz @@ -867,128 +856,128 @@ task dft energy 3 0.186246 1 Fe s 20 -0.153826 1 Fe dzz 74 0.152520 5 O s 59 0.152520 4 O s - Vector 31 Occ=2.000000E+00 E=-4.580967E-01 Symmetry=e" - MO Center= -3.7E-01, -1.7E-01, 8.0E-17, r^2= 6.6E+00 + Vector 31 Occ=2.000000D+00 E=-4.580967D-01 Symmetry=e" + MO Center= 1.3D-01, -3.9D-01, -4.5D-14, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -0.260561 4 O px 75 0.260561 5 O px - 17 0.252659 1 Fe dxz 152 0.242179 10 O pz - 30 -0.206196 2 C px 45 0.206196 3 C px - 107 0.202494 7 C pz 167 -0.197370 11 O pz - 76 -0.182355 5 O py 61 0.182355 4 O py + 76 -0.309271 5 O py 61 0.309271 4 O py + 19 -0.299892 1 Fe dyz 167 -0.257609 11 O pz + 46 -0.244743 3 C py 31 0.244743 2 C py + 122 -0.215395 8 C pz - Vector 32 Occ=2.000000E+00 E=-4.580967E-01 Symmetry=e" - MO Center= 3.7E-01, 1.7E-01, -1.6E-16, r^2= 6.6E+00 + Vector 32 Occ=2.000000D+00 E=-4.580967D-01 Symmetry=e" + MO Center= -1.3D-01, 3.9D-01, 1.6D-13, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.260561 4 O py 76 -0.260561 5 O py - 137 0.253774 9 O pz 19 -0.252659 1 Fe dyz - 92 0.212188 6 C pz 31 0.206196 2 C py - 46 -0.206196 3 C py 75 -0.182355 5 O px - 60 0.182355 4 O px 17 -0.176825 1 Fe dxz + 60 -0.309271 4 O px 75 0.309271 5 O px + 17 0.299892 1 Fe dxz 30 -0.244743 2 C px + 45 0.244743 3 C px 152 0.226511 10 O pz + 137 -0.219680 9 O pz 107 0.189393 7 C pz + 92 -0.183682 6 C pz - Vector 33 Occ=2.000000E+00 E=-4.495697E-01 Symmetry=e' - MO Center= 9.7E-02, -1.4E-01, 4.7E-17, r^2= 7.2E+00 + Vector 33 Occ=2.000000D+00 E=-4.495697D-01 Symmetry=e' + MO Center= -3.4D-02, -1.7D-01, -8.6D-14, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -0.366023 4 O py 76 -0.366023 5 O py - 31 -0.263711 2 C py 46 -0.263711 3 C py - 166 -0.190346 11 O py 121 0.159130 8 C py + 61 0.324230 4 O py 76 0.324230 5 O py + 31 0.233600 2 C py 46 0.233600 3 C py + 166 0.179342 11 O py 75 -0.173414 5 O px + 60 -0.173414 4 O px 121 -0.163628 8 C py - Vector 34 Occ=2.000000E+00 E=-4.495697E-01 Symmetry=e' - MO Center= -9.7E-02, 1.4E-01, 1.3E-14, r^2= 7.2E+00 + Vector 34 Occ=2.000000D+00 E=-4.495697D-01 Symmetry=e' + MO Center= 3.4D-02, 1.7D-01, -1.8D-14, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.366023 4 O px 75 0.366023 5 O px - 30 0.263711 2 C px 45 0.263711 3 C px - 150 0.185073 10 O px + 60 0.324230 4 O px 75 0.324230 5 O px + 30 0.233600 2 C px 45 0.233600 3 C px + 76 0.173414 5 O py 61 0.173414 4 O py + 150 0.153211 10 O px 135 0.150096 9 O px - Vector 35 Occ=2.000000E+00 E=-4.487310E-01 Symmetry=a2" - MO Center= 8.0E-16, 1.3E-14, 5.3E-15, r^2= 7.0E+00 + Vector 35 Occ=2.000000D+00 E=-4.487310D-01 Symmetry=a2" + MO Center= 7.0D-13, 2.6D-13, 1.7D-15, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 137 0.269348 9 O pz 152 0.269348 10 O pz - 167 0.269348 11 O pz 62 0.213967 4 O pz - 77 0.213967 5 O pz 92 0.206214 6 C pz - 107 0.206214 7 C pz 122 0.206214 8 C pz - 32 -0.198066 2 C pz 47 -0.198066 3 C pz + 137 -0.269348 9 O pz 167 -0.269348 11 O pz + 152 -0.269348 10 O pz 62 -0.213967 4 O pz + 77 -0.213967 5 O pz 92 -0.206214 6 C pz + 122 -0.206214 8 C pz 107 -0.206214 7 C pz + 32 0.198066 2 C pz 47 0.198066 3 C pz - Vector 36 Occ=2.000000E+00 E=-4.347054E-01 Symmetry=e' - MO Center= -1.0E+00, -4.5E-01, -1.7E-18, r^2= 6.0E+00 + Vector 36 Occ=2.000000D+00 E=-4.347054D-01 Symmetry=e' + MO Center= -1.2D-01, 1.1D+00, 2.0D-14, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 151 -0.437055 10 O py 165 -0.360769 11 O px - 106 -0.291560 7 C py 16 -0.277185 1 Fe dxy - 120 -0.226663 8 C px 154 -0.162147 10 O py + 151 0.365104 10 O py 135 -0.325422 9 O px + 136 0.277983 9 O py 106 0.275437 7 C py + 91 0.237833 6 C py 90 -0.182134 6 C px - Vector 37 Occ=2.000000E+00 E=-4.347054E-01 Symmetry=e' - MO Center= 1.0E+00, 4.5E-01, 4.0E-19, r^2= 6.0E+00 + Vector 37 Occ=2.000000D+00 E=-4.347054D-01 Symmetry=e' + MO Center= 1.2D-01, -1.1D+00, -7.0D-15, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 136 0.338780 9 O py 135 -0.318870 9 O px - 165 -0.280784 11 O px 90 -0.240548 6 C px - 120 -0.224109 8 C px 91 0.217172 6 C py + 165 0.456894 11 O px 120 0.315057 8 C px + 151 0.275123 10 O py 16 0.254322 1 Fe dxy + 136 -0.193745 9 O py 168 0.170019 11 O px + 106 0.160423 7 C py 90 0.158594 6 C px - Vector 38 Occ=2.000000E+00 E=-4.278375E-01 Symmetry=a2' - MO Center= -4.7E-14, 2.0E-14, 2.7E-28, r^2= 7.8E+00 + Vector 38 Occ=2.000000D+00 E=-4.278375D-01 Symmetry=a2' + MO Center= -3.6D-14, 1.6D-14, 1.3D-29, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 151 -0.350952 10 O py 165 0.350952 11 O px - 135 -0.256915 9 O px 136 0.256915 9 O py - 106 -0.224983 7 C py 120 0.224983 8 C px - 91 0.164699 6 C py 90 -0.164699 6 C px + 151 0.350952 10 O py 165 -0.350952 11 O px + 136 -0.256915 9 O py 135 0.256915 9 O px + 106 0.224983 7 C py 120 -0.224983 8 C px + 90 0.164699 6 C px 91 -0.164699 6 C py - Vector 39 Occ=2.000000E+00 E=-4.271418E-01 Symmetry=a1' - MO Center= 6.2E-14, 1.3E-17, 1.8E-16, r^2= 3.6E+00 + Vector 39 Occ=2.000000D+00 E=-4.271418D-01 Symmetry=a1' + MO Center= -7.3D-15, 8.5D-15, -2.6D-16, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.492467 1 Fe dzz 18 -0.249635 1 Fe dyy - 15 -0.249635 1 Fe dxx 121 0.215750 8 C py - 105 0.215750 7 C px 32 0.188827 2 C pz - 47 -0.188827 3 C pz 166 -0.178558 11 O py - 150 -0.178558 10 O px 91 -0.157940 6 C py + 20 -0.492467 1 Fe dzz 15 0.249635 1 Fe dxx + 18 0.249635 1 Fe dyy 105 -0.215750 7 C px + 121 -0.215750 8 C py 47 0.188827 3 C pz + 32 -0.188827 2 C pz 150 0.178558 10 O px + 166 0.178558 11 O py 90 0.157940 6 C px - Vector 40 Occ=2.000000E+00 E=-4.270967E-01 Symmetry=e" - MO Center= 3.3E-01, 7.9E-01, -1.5E-14, r^2= 7.2E+00 + Vector 40 Occ=2.000000D+00 E=-4.270966D-01 Symmetry=e" + MO Center= -3.0D-01, -8.1D-01, -1.0D-16, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 137 0.412442 9 O pz 152 -0.277253 10 O pz - 92 0.255899 6 C pz 75 0.230847 5 O px - 60 -0.230847 4 O px 107 -0.172021 7 C pz - 76 0.154262 5 O py 61 -0.154262 4 O py - 140 0.151511 9 O pz + 167 -0.400990 11 O pz 152 0.310184 10 O pz + 122 -0.248794 8 C pz 76 0.234088 5 O py + 61 -0.234088 4 O py 107 0.192454 7 C pz - Vector 41 Occ=2.000000E+00 E=-4.270967E-01 Symmetry=e" - MO Center= -3.3E-01, -7.9E-01, -8.5E-15, r^2= 7.2E+00 + Vector 41 Occ=2.000000D+00 E=-4.270966D-01 Symmetry=e" + MO Center= 3.0D-01, 8.1D-01, 4.7D-16, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 167 -0.398195 11 O pz 152 0.316175 10 O pz - 122 -0.247060 8 C pz 61 -0.230847 4 O py - 76 0.230847 5 O py 107 0.196171 7 C pz - 75 -0.154262 5 O px 60 0.154262 4 O px + 137 0.410597 9 O pz 152 -0.283938 10 O pz + 92 0.254755 6 C pz 75 0.234088 5 O px + 60 -0.234088 4 O px 107 -0.176170 7 C pz + 140 0.150833 9 O pz - Vector 42 Occ=2.000000E+00 E=-4.086710E-01 Symmetry=e' - MO Center= 4.2E-01, -3.2E-01, 7.9E-15, r^2= 4.9E+00 + Vector 42 Occ=2.000000D+00 E=-4.086710D-01 Symmetry=e' + MO Center= -5.2D-01, -5.3D-02, 3.2D-14, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.394147 1 Fe dxy 121 0.319869 8 C py - 166 -0.257146 11 O py 61 0.235388 4 O py - 76 0.235388 5 O py 90 0.208482 6 C px - 136 -0.192437 9 O py 18 -0.172679 1 Fe dyy - 15 0.172679 1 Fe dxx 118 0.169184 8 C s + 105 0.338144 7 C px 150 -0.253488 10 O px + 18 0.246789 1 Fe dyy 15 -0.246789 1 Fe dxx + 121 -0.229914 8 C py 60 0.213155 4 O px + 75 0.213155 5 O px 16 0.176081 1 Fe dxy + 103 0.175775 7 C s - Vector 43 Occ=2.000000E+00 E=-4.086710E-01 Symmetry=e' - MO Center= -4.2E-01, 3.2E-01, 2.5E-15, r^2= 4.9E+00 + Vector 43 Occ=2.000000D+00 E=-4.086710D-01 Symmetry=e' + MO Center= 5.2D-01, 5.3D-02, -5.1D-14, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.345357 1 Fe dxy 105 0.332951 7 C px - 150 -0.262712 10 O px 60 0.235388 4 O px - 75 0.235388 5 O px 15 -0.197074 1 Fe dxx - 18 0.197074 1 Fe dyy 91 0.188069 6 C py - 135 -0.181306 9 O px 103 0.175273 7 C s + 16 -0.493578 1 Fe dxy 121 -0.253017 8 C py + 90 -0.245966 6 C px 91 -0.225214 6 C py + 166 0.217270 11 O py 76 -0.213155 5 O py + 61 -0.213155 4 O py 136 0.205440 9 O py + 88 0.168303 6 C s 135 0.156623 9 O px - Vector 44 Occ=2.000000E+00 E=-3.936892E-01 Symmetry=a2" - MO Center= 2.0E-16, 3.1E-16, 6.0E-16, r^2= 5.8E+00 + Vector 44 Occ=2.000000D+00 E=-3.936892D-01 Symmetry=a2" + MO Center= 2.0D-15, 3.4D-16, 2.1D-15, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 0.304574 2 C pz 47 0.304574 3 C pz @@ -997,450 +986,450 @@ task dft energy 62 -0.220912 4 O pz 77 -0.220912 5 O pz 11 -0.181643 1 Fe pz 28 -0.173917 2 C s - Vector 45 Occ=2.000000E+00 E=-2.903236E-01 Symmetry=e" - MO Center= 2.1E-02, 1.4E-01, -3.4E-16, r^2= 2.6E+00 + Vector 45 Occ=2.000000D+00 E=-2.903236D-01 Symmetry=e" + MO Center= -1.4D-01, -1.8D-02, 8.6D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.227600 1 Fe dxz 19 -0.619169 1 Fe dyz - 23 0.359646 1 Fe dxz 137 -0.186569 9 O pz - 25 0.181396 1 Fe dyz 75 0.178779 5 O px - 60 -0.178779 4 O px + 17 1.235113 1 Fe dxz 19 -0.604041 1 Fe dyz + 23 -0.361847 1 Fe dxz 152 -0.192785 10 O pz + 60 0.179873 4 O px 75 -0.179873 5 O px + 25 0.176964 1 Fe dyz - Vector 46 Occ=2.000000E+00 E=-2.903236E-01 Symmetry=e" - MO Center= -2.1E-02, -1.4E-01, -9.2E-17, r^2= 2.6E+00 + Vector 46 Occ=2.000000D+00 E=-2.903236D-01 Symmetry=e" + MO Center= 1.4D-01, 1.8D-02, -5.9D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.227600 1 Fe dyz 17 0.619169 1 Fe dxz - 25 0.359646 1 Fe dyz 167 0.192307 11 O pz - 23 -0.181396 1 Fe dxz 76 0.178779 5 O py - 61 -0.178779 4 O py + 19 1.235113 1 Fe dyz 17 0.604041 1 Fe dxz + 25 -0.361847 1 Fe dyz 137 0.185800 9 O pz + 76 -0.179873 5 O py 61 0.179873 4 O py + 23 -0.176964 1 Fe dxz - Vector 47 Occ=2.000000E+00 E=-2.366896E-01 Symmetry=e' - MO Center= 2.8E-01, 2.7E-01, 7.4E-17, r^2= 2.9E+00 + Vector 47 Occ=2.000000D+00 E=-2.366896D-01 Symmetry=e' + MO Center= -3.1D-01, -2.4D-01, -2.5D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.590878 1 Fe dxx 18 0.590878 1 Fe dyy - 12 0.270078 1 Fe px 13 -0.266348 1 Fe py - 136 0.179637 9 O py 135 -0.178858 9 O px + 16 1.179648 1 Fe dxy 13 0.283857 1 Fe py + 12 0.251611 1 Fe px 151 -0.228199 10 O py + 165 -0.215614 11 O px 22 -0.160626 1 Fe dxy + 106 0.157966 7 C py - Vector 48 Occ=2.000000E+00 E=-2.366896E-01 Symmetry=e' - MO Center= -2.8E-01, -2.7E-01, 2.6E-16, r^2= 2.9E+00 + Vector 48 Occ=2.000000D+00 E=-2.366896D-01 Symmetry=e' + MO Center= 3.1D-01, 2.4D-01, 8.4D-16, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.181756 1 Fe dxy 13 0.270078 1 Fe py - 12 0.266348 1 Fe px 151 -0.223031 10 O py - 165 -0.221575 11 O px 22 -0.160913 1 Fe dxy - 106 0.154694 7 C py 120 0.153767 8 C px + 18 0.589824 1 Fe dyy 15 -0.589824 1 Fe dxx + 12 0.283857 1 Fe px 13 -0.251611 1 Fe py + 136 0.182295 9 O py 135 -0.175561 9 O px - Vector 49 Occ=0.000000E+00 E=-9.791569E-02 Symmetry=e" - MO Center= -1.8E-01, -3.7E-01, 6.2E-17, r^2= 4.4E+00 + Vector 49 Occ=0.000000D+00 E=-9.791569D-02 Symmetry=e" + MO Center= 3.8D-02, -4.1D-01, 1.6D-13, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.806661 1 Fe dyz 17 0.573293 1 Fe dxz - 122 0.304677 8 C pz 107 -0.250474 7 C pz - 167 -0.248640 11 O pz 31 -0.229782 2 C py - 46 0.229782 3 C py 125 0.213679 8 C pz - 152 0.204405 10 O pz 76 -0.185147 5 O py + 19 -0.930900 1 Fe dyz 17 0.335846 1 Fe dxz + 122 0.323909 8 C pz 31 -0.265173 2 C py + 46 0.265173 3 C py 167 -0.264334 11 O pz + 125 0.227167 8 C pz 61 0.213663 4 O py + 76 -0.213663 5 O py 170 -0.189399 11 O pz - Vector 50 Occ=0.000000E+00 E=-9.791569E-02 Symmetry=e" - MO Center= 1.8E-01, 3.7E-01, -5.8E-14, r^2= 4.4E+00 + Vector 50 Occ=0.000000D+00 E=-9.791569D-02 Symmetry=e" + MO Center= -3.8D-02, 4.1D-01, 2.9D-17, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.806661 1 Fe dxz 19 0.573293 1 Fe dyz - 92 0.320517 6 C pz 137 -0.261566 9 O pz - 45 -0.229782 3 C px 30 0.229782 2 C px - 95 0.224788 6 C pz 107 -0.207200 7 C pz - 140 -0.187416 9 O pz 75 0.185147 5 O px + 17 0.930900 1 Fe dxz 19 0.335846 1 Fe dyz + 92 0.294222 6 C pz 107 -0.266805 7 C pz + 30 0.265173 2 C px 45 -0.265173 3 C px + 137 -0.240107 9 O pz 152 0.217733 10 O pz + 60 -0.213663 4 O px 75 0.213663 5 O px - Vector 51 Occ=0.000000E+00 E=-8.799026E-02 Symmetry=e' - MO Center= -1.4E-02, 4.0E-02, 4.7E-14, r^2= 5.3E+00 + Vector 51 Occ=0.000000D+00 E=-8.799026D-02 Symmetry=e' + MO Center= 3.0D-02, 3.0D-02, 1.7D-14, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.490712 2 C px 45 0.490712 3 C px - 104 0.391644 7 C s 89 -0.372386 6 C s - 16 -0.362920 1 Fe dxy 60 -0.327133 4 O px - 75 -0.327133 5 O px 33 0.316258 2 C px - 48 0.316258 3 C px 63 -0.252873 4 O px + 89 -0.441531 6 C s 16 -0.430308 1 Fe dxy + 31 0.356571 2 C py 46 0.356571 3 C py + 45 0.354246 3 C px 30 0.354246 2 C px + 22 0.295943 1 Fe dxy 61 -0.237708 4 O py + 76 -0.237708 5 O py 75 -0.236158 5 O px - Vector 52 Occ=0.000000E+00 E=-8.799026E-02 Symmetry=e' - MO Center= 1.4E-02, -4.0E-02, 1.6E-14, r^2= 5.3E+00 + Vector 52 Occ=0.000000D+00 E=-8.799026D-02 Symmetry=e' + MO Center= -3.0D-02, -3.0D-02, -1.7D-13, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 -0.490712 2 C py 46 -0.490712 3 C py - 119 -0.441113 8 C s 61 0.327133 4 O py - 76 0.327133 5 O py 34 -0.316258 2 C py - 49 -0.316258 3 C py 64 0.252873 4 O py - 79 0.252873 5 O py 89 0.237235 6 C s + 104 -0.383099 7 C s 119 0.381655 8 C s + 45 -0.356571 3 C px 30 -0.356571 2 C px + 46 0.354246 3 C py 31 0.354246 2 C py + 75 0.237708 5 O px 60 0.237708 4 O px + 76 -0.236158 5 O py 61 -0.236158 4 O py - Vector 53 Occ=0.000000E+00 E=-8.642528E-02 Symmetry=a1' - MO Center= -1.7E-14, 6.7E-14, -1.3E-16, r^2= 2.2E+00 + Vector 53 Occ=0.000000D+00 E=-8.642527D-02 Symmetry=a1' + MO Center= -2.3D-15, -2.2D-15, 2.3D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.852229 1 Fe dzz 15 0.415808 1 Fe dxx 18 0.415808 1 Fe dyy 29 -0.268503 2 C s - 44 -0.268503 3 C s 89 0.229220 6 C s - 104 0.229220 7 C s 119 0.229220 8 C s - 43 -0.168626 3 C s 28 -0.168626 2 C s + 44 -0.268503 3 C s 119 0.229220 8 C s + 104 0.229220 7 C s 89 0.229220 6 C s + 28 -0.168626 2 C s 43 -0.168626 3 C s - Vector 54 Occ=0.000000E+00 E=-8.349864E-02 Symmetry=a2" - MO Center= 2.6E-14, 1.5E-14, -1.3E-15, r^2= 5.6E+00 + Vector 54 Occ=0.000000D+00 E=-8.349863D-02 Symmetry=a2" + MO Center= 1.9D-14, -7.5D-14, 1.5D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.407041 6 C pz 122 0.407041 8 C pz - 107 0.407041 7 C pz 44 0.369745 3 C s - 29 -0.369745 2 C s 137 -0.281413 9 O pz - 167 -0.281413 11 O pz 152 -0.281413 10 O pz - 95 0.270349 6 C pz 125 0.270349 8 C pz + 122 -0.407041 8 C pz 107 -0.407041 7 C pz + 92 -0.407041 6 C pz 29 0.369746 2 C s + 44 -0.369746 3 C s 167 0.281413 11 O pz + 152 0.281413 10 O pz 137 0.281413 9 O pz + 125 -0.270349 8 C pz 110 -0.270349 7 C pz - Vector 55 Occ=0.000000E+00 E=-7.792918E-02 Symmetry=a2' - MO Center= 5.4E-13, 4.7E-13, 1.5E-17, r^2= 5.8E+00 + Vector 55 Occ=0.000000D+00 E=-7.792918D-02 Symmetry=a2' + MO Center= 2.8D-16, -2.2D-15, -2.9D-28, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 120 0.427530 8 C px 106 -0.427530 7 C py - 91 0.312974 6 C py 90 -0.312974 6 C px - 165 -0.282858 11 O px 151 0.282858 10 O py - 123 0.281592 8 C px 109 -0.281592 7 C py - 168 -0.221476 11 O px 154 0.221476 10 O py + 120 -0.427530 8 C px 106 0.427530 7 C py + 90 0.312974 6 C px 91 -0.312974 6 C py + 165 0.282858 11 O px 151 -0.282858 10 O py + 109 0.281592 7 C py 123 -0.281592 8 C px + 168 0.221476 11 O px 154 -0.221476 10 O py - Vector 56 Occ=0.000000E+00 E=-6.749643E-02 Symmetry=e' - MO Center= 3.1E-01, -5.4E-01, -4.8E-16, r^2= 4.1E+00 + Vector 56 Occ=0.000000D+00 E=-6.749642D-02 Symmetry=e' + MO Center= -4.2D-01, -4.5D-01, 4.1D-17, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -0.773445 1 Fe dxy 120 0.466722 8 C px - 165 -0.328335 11 O px 15 0.296831 1 Fe dxx - 18 -0.296831 1 Fe dyy 123 0.282665 8 C px - 90 0.245928 6 C px 168 -0.237220 11 O px - 104 0.198688 7 C s 135 -0.186494 9 O px + 16 -0.974905 1 Fe dxy 120 0.400844 8 C px + 106 0.393416 7 C py 165 -0.278139 11 O px + 151 -0.272761 10 O py 123 0.250240 8 C px + 109 0.246038 7 C py 89 -0.215021 6 C s + 168 -0.201552 11 O px 154 -0.197689 10 O py - Vector 57 Occ=0.000000E+00 E=-6.749643E-02 Symmetry=e' - MO Center= -3.1E-01, 5.4E-01, 1.3E-16, r^2= 4.1E+00 + Vector 57 Occ=0.000000D+00 E=-6.749642D-02 Symmetry=e' + MO Center= 4.2D-01, 4.5D-01, 3.2D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -0.593661 1 Fe dxy 106 0.439414 7 C py - 15 -0.386722 1 Fe dxx 18 0.386722 1 Fe dyy - 151 -0.310792 10 O py 91 0.300544 6 C py - 109 0.262889 7 C py 90 -0.243584 6 C px - 154 -0.224286 10 O py 136 -0.221579 9 O py + 15 -0.487452 1 Fe dxx 18 0.487452 1 Fe dyy + 91 0.343626 6 C py 90 -0.342231 6 C px + 106 0.254973 7 C py 120 -0.243127 8 C px + 136 -0.241382 9 O py 135 0.239879 9 O px + 93 -0.208972 6 C px 94 0.208805 6 C py - Vector 58 Occ=0.000000E+00 E=-4.407852E-02 Symmetry=e" - MO Center= -3.1E-01, -4.3E-01, -3.8E-15, r^2= 5.3E+00 + Vector 58 Occ=0.000000D+00 E=-4.407852D-02 Symmetry=e" + MO Center= -4.6D-01, 2.6D-01, -4.0D-17, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 122 0.454991 8 C pz 107 -0.411684 7 C pz - 125 0.390045 8 C pz 110 -0.352919 7 C pz - 46 -0.320688 3 C py 31 0.320688 2 C py - 45 0.269599 3 C px 30 -0.269599 2 C px - 167 -0.258980 11 O pz 170 -0.240334 11 O pz + 107 -0.498189 7 C pz 110 -0.427076 7 C pz + 45 0.415166 3 C px 30 -0.415166 2 C px + 92 0.304264 6 C pz 152 0.283568 10 O pz + 155 0.263151 10 O pz 95 0.260833 6 C pz + 48 0.254782 3 C px 33 -0.254782 2 C px - Vector 59 Occ=0.000000E+00 E=-4.407852E-02 Symmetry=e" - MO Center= 3.1E-01, 4.3E-01, -1.0E-15, r^2= 5.3E+00 + Vector 59 Occ=0.000000D+00 E=-4.407852D-02 Symmetry=e" + MO Center= 4.6D-01, -2.6D-01, -9.9D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.500375 6 C pz 95 0.428950 6 C pz - 30 -0.320688 2 C px 45 0.320688 3 C px - 107 -0.287693 7 C pz 137 -0.284812 9 O pz - 46 0.269599 3 C py 31 -0.269599 2 C py - 140 -0.264306 9 O pz 110 -0.246627 7 C pz + 122 -0.463297 8 C pz 46 0.415166 3 C py + 31 -0.415166 2 C py 92 0.399593 6 C pz + 125 -0.397164 8 C pz 95 0.342554 6 C pz + 167 0.263707 11 O pz 49 0.254782 3 C py + 34 -0.254782 2 C py 170 0.244721 11 O pz - Vector 60 Occ=0.000000E+00 E= 1.653494E-03 Symmetry=a1' - MO Center= -1.7E-14, 2.6E-14, -2.7E-14, r^2= 1.0E+01 + Vector 60 Occ=0.000000D+00 E= 1.653518D-03 Symmetry=a1' + MO Center= 3.2D-15, -3.3D-15, -1.7D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.069281 1 Fe s 4 -0.650733 1 Fe s - 44 -0.403406 3 C s 29 -0.403406 2 C s - 24 -0.358632 1 Fe dyy 21 -0.358632 1 Fe dxx - 104 -0.236777 7 C s 89 -0.236777 6 C s - 119 -0.236777 8 C s 50 -0.202046 3 C pz + 5 3.069280 1 Fe s 4 -0.650732 1 Fe s + 44 -0.403405 3 C s 29 -0.403405 2 C s + 21 -0.358632 1 Fe dxx 24 -0.358632 1 Fe dyy + 119 -0.236777 8 C s 89 -0.236777 6 C s + 104 -0.236777 7 C s 50 -0.202046 3 C pz - Vector 61 Occ=0.000000E+00 E= 9.449402E-02 Symmetry=a2" - MO Center= -6.6E-17, 3.9E-17, 2.4E-14, r^2= 1.0E+01 + Vector 61 Occ=0.000000D+00 E= 9.449402D-02 Symmetry=a2" + MO Center= -9.7D-16, 3.9D-16, 1.9D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 1.483871 2 C pz 50 1.483871 3 C pz 59 -0.986213 4 O s 74 0.986213 5 O s - 14 0.668143 1 Fe pz 110 0.451974 7 C pz - 125 0.451974 8 C pz 95 0.451974 6 C pz + 14 0.668144 1 Fe pz 95 0.451974 6 C pz + 125 0.451974 8 C pz 110 0.451974 7 C pz 29 -0.218366 2 C s 44 0.218366 3 C s - Vector 62 Occ=0.000000E+00 E= 1.179558E-01 Symmetry=e' - MO Center= 9.1E-01, -2.2E-01, -1.6E-15, r^2= 9.3E+00 + Vector 62 Occ=0.000000D+00 E= 1.179558D-01 Symmetry=e' + MO Center= -5.9D-01, -7.2D-01, -3.1D-16, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 1.316875 8 C py 134 -1.144924 9 O s - 164 1.128569 11 O s 94 1.048023 6 C py - 93 0.852447 6 C px 49 0.442119 3 C py - 34 0.442119 2 C py 89 0.346014 6 C s - 119 -0.341072 8 C s 109 0.268086 7 C py + 124 -1.290798 8 C py 108 1.210697 7 C px + 164 -1.167990 11 O s 149 1.102882 10 O s + 109 -0.483138 7 C py 123 0.479458 8 C px + 119 0.352985 8 C s 34 -0.340471 2 C py + 49 -0.340471 3 C py 104 -0.333308 7 C s - Vector 63 Occ=0.000000E+00 E= 1.179558E-01 Symmetry=e' - MO Center= -9.1E-01, 2.2E-01, 1.3E-17, r^2= 9.3E+00 + Vector 63 Occ=0.000000D+00 E= 1.179558D-01 Symmetry=e' + MO Center= 5.9D-01, 7.2D-01, 2.5D-16, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 108 1.487237 7 C px 149 1.312602 10 O s - 93 0.707300 6 C px 124 -0.697226 8 C py - 164 -0.670465 11 O s 134 -0.642137 9 O s - 48 0.442119 3 C px 33 0.442119 2 C px - 123 0.438448 8 C px 109 -0.402150 7 C py + 134 -1.311088 9 O s 93 1.098059 6 C px + 94 1.078229 6 C py 108 0.868617 7 C px + 124 0.744395 8 C py 149 0.711929 10 O s + 164 0.599159 11 O s 89 0.396232 6 C s + 48 0.340471 3 C px 33 0.340471 2 C px - Vector 64 Occ=0.000000E+00 E= 1.487231E-01 Symmetry=a1' - MO Center= 1.6E-13, 4.5E-13, 6.2E-15, r^2= 8.9E+00 + Vector 64 Occ=0.000000D+00 E= 1.487231D-01 Symmetry=a1' + MO Center= 7.7D-16, 3.6D-15, -2.7D-15, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.485501 1 Fe dzz 29 -1.794701 2 C s - 44 -1.794701 3 C s 119 1.322724 8 C s - 104 1.322724 7 C s 89 1.322724 6 C s - 21 -1.131388 1 Fe dxx 24 -1.131388 1 Fe dyy - 35 1.037382 2 C pz 50 -1.037382 3 C pz + 26 2.485501 1 Fe dzz 44 -1.794702 3 C s + 29 -1.794702 2 C s 104 1.322724 7 C s + 119 1.322724 8 C s 89 1.322724 6 C s + 24 -1.131388 1 Fe dyy 21 -1.131388 1 Fe dxx + 50 -1.037382 3 C pz 35 1.037382 2 C pz - Vector 65 Occ=0.000000E+00 E= 1.896895E-01 Symmetry=e' - MO Center= 4.8E-01, 4.7E-01, -4.3E-17, r^2= 6.6E+00 + Vector 65 Occ=0.000000D+00 E= 1.896895D-01 Symmetry=e' + MO Center= -4.8D-01, -4.7D-01, 6.2D-17, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 1.822479 7 C s 119 -1.812638 8 C s - 21 -1.487596 1 Fe dxx 24 1.487596 1 Fe dyy - 12 1.214186 1 Fe px 13 -1.202853 1 Fe py - 108 0.808251 7 C px 124 -0.803411 8 C py - 90 0.405282 6 C px 91 -0.405249 6 C py + 22 -2.975223 1 Fe dxy 89 2.098758 6 C s + 13 -1.209312 1 Fe py 12 -1.207753 1 Fe px + 119 -1.050552 8 C s 104 -1.048206 7 C s + 94 -0.699873 6 C py 93 -0.699718 6 C px + 124 -0.516643 8 C py 108 -0.515603 7 C px - Vector 66 Occ=0.000000E+00 E= 1.896895E-01 Symmetry=e' - MO Center= -4.8E-01, -4.7E-01, -4.1E-15, r^2= 6.6E+00 + Vector 66 Occ=0.000000D+00 E= 1.896895D-01 Symmetry=e' + MO Center= 4.8D-01, 4.7D-01, -4.2D-15, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.975191 1 Fe dxy 89 -2.098736 6 C s - 13 1.214186 1 Fe py 12 1.202853 1 Fe px - 119 1.057890 8 C s 104 1.040846 7 C s - 94 0.700353 6 C py 93 0.699224 6 C px - 124 0.519896 8 C py 108 0.512339 7 C px + 104 -1.818255 7 C s 119 1.816901 8 C s + 24 -1.487611 1 Fe dyy 21 1.487611 1 Fe dxx + 12 -1.209312 1 Fe px 13 1.207753 1 Fe py + 108 -0.806173 7 C px 124 0.805507 8 C py + 90 -0.405272 6 C px 91 0.405268 6 C py - Vector 67 Occ=0.000000E+00 E= 2.219878E-01 Symmetry=a1' - MO Center= 2.3E-12, 2.6E-12, 5.0E-15, r^2= 9.7E+00 + Vector 67 Occ=0.000000D+00 E= 2.219878D-01 Symmetry=a1' + MO Center= 2.3D-14, -7.9D-15, 8.5D-16, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 -0.999292 6 C s 104 -0.999292 7 C s - 119 -0.999292 8 C s 108 0.920985 7 C px - 124 0.920985 8 C py 134 0.911819 9 O s - 149 0.911819 10 O s 164 0.911819 11 O s - 35 0.759029 2 C pz 50 -0.759029 3 C pz + 104 0.999292 7 C s 89 0.999292 6 C s + 119 0.999292 8 C s 124 -0.920985 8 C py + 108 -0.920985 7 C px 134 -0.911819 9 O s + 164 -0.911819 11 O s 149 -0.911819 10 O s + 35 -0.759028 2 C pz 50 0.759028 3 C pz - Vector 68 Occ=0.000000E+00 E= 2.287514E-01 Symmetry=e" - MO Center= -5.8E-02, 3.6E-01, 1.3E-14, r^2= 7.5E+00 + Vector 68 Occ=0.000000D+00 E= 2.287514D-01 Symmetry=e" + MO Center= -3.2D-01, 1.9D-01, -2.7D-15, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 5.253478 1 Fe dxz 25 1.703949 1 Fe dyz - 95 -1.661522 6 C pz 110 1.564867 7 C pz - 33 -1.371679 2 C px 48 1.371679 3 C px - 34 -0.444900 2 C py 49 0.444900 3 C py - 92 0.278027 6 C pz 107 -0.261853 7 C pz + 23 -5.477109 1 Fe dxz 110 -1.848807 7 C pz + 33 1.430069 2 C px 48 -1.430069 3 C px + 95 1.138504 6 C pz 125 0.710303 8 C pz + 25 0.709758 1 Fe dyz 107 0.309365 7 C pz + 17 -0.269540 1 Fe dxz 155 0.232866 10 O pz - Vector 69 Occ=0.000000E+00 E= 2.287514E-01 Symmetry=e" - MO Center= 5.8E-02, -3.6E-01, 1.9E-15, r^2= 7.5E+00 + Vector 69 Occ=0.000000D+00 E= 2.287514D-01 Symmetry=e" + MO Center= 3.2D-01, -1.9D-01, 8.6D-15, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 5.253478 1 Fe dyz 125 1.862757 8 C pz - 23 -1.703949 1 Fe dxz 49 1.371679 3 C py - 34 -1.371679 2 C py 110 -1.015084 7 C pz - 95 -0.847673 6 C pz 33 0.444900 2 C px - 48 -0.444900 3 C px 122 -0.311700 8 C pz + 25 5.477109 1 Fe dyz 125 1.724725 8 C pz + 95 -1.477503 6 C pz 34 -1.430069 2 C py + 49 1.430069 3 C py 23 0.709758 1 Fe dxz + 122 -0.288602 8 C pz 19 0.269540 1 Fe dyz + 92 0.247234 6 C pz 110 -0.247222 7 C pz - Vector 70 Occ=0.000000E+00 E= 2.555464E-01 Symmetry=a1' - MO Center= 3.1E-14, 2.7E-14, -6.7E-16, r^2= 9.3E+00 + Vector 70 Occ=0.000000D+00 E= 2.555464D-01 Symmetry=a1' + MO Center= 1.9D-14, -1.9D-15, -8.0D-14, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.374397 1 Fe s 26 -2.507294 1 Fe dzz - 21 -1.892009 1 Fe dxx 24 -1.892009 1 Fe dyy - 4 -0.429774 1 Fe s 29 0.370892 2 C s - 44 0.370892 3 C s 3 0.344775 1 Fe s - 50 -0.331626 3 C pz 35 0.331626 2 C pz + 5 -5.374396 1 Fe s 26 2.507297 1 Fe dzz + 24 1.892008 1 Fe dyy 21 1.892008 1 Fe dxx + 4 0.429773 1 Fe s 29 -0.370895 2 C s + 44 -0.370895 3 C s 3 -0.344775 1 Fe s + 50 0.331627 3 C pz 35 -0.331627 2 C pz - Vector 71 Occ=0.000000E+00 E= 2.587504E-01 Symmetry=e" - MO Center= 1.6E-01, 1.7E-01, 6.0E-15, r^2= 6.2E+00 + Vector 71 Occ=0.000000D+00 E= 2.587504D-01 Symmetry=e" + MO Center= -2.1D-01, -1.0D-01, 3.1D-16, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -1.276145 1 Fe dyz 23 1.222655 1 Fe dxz - 125 -0.397481 8 C pz 31 0.389365 2 C py - 46 -0.389365 3 C py 110 0.387776 7 C pz - 30 -0.373045 2 C px 45 0.373045 3 C px - 122 -0.290541 8 C pz 107 0.283447 7 C pz + 25 1.441307 1 Fe dyz 23 1.022772 1 Fe dxz + 95 -0.447068 6 C pz 31 -0.439758 2 C py + 46 0.439758 3 C py 92 -0.326787 6 C pz + 45 0.312059 3 C px 30 -0.312059 2 C px + 125 0.289297 8 C pz 34 0.253241 2 C py - Vector 72 Occ=0.000000E+00 E= 2.587504E-01 Symmetry=e" - MO Center= -1.6E-01, -1.7E-01, -4.0E-16, r^2= 6.2E+00 + Vector 72 Occ=0.000000D+00 E= 2.587504D-01 Symmetry=e" + MO Center= 2.1D-01, 1.0D-01, 1.6D-15, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.276145 1 Fe dxz 25 1.222655 1 Fe dyz - 95 -0.453368 6 C pz 45 0.389365 3 C px - 30 -0.389365 2 C px 31 -0.373045 2 C py - 46 0.373045 3 C py 92 -0.331392 6 C pz - 110 0.235089 7 C pz 140 0.228856 9 O pz + 23 -1.441307 1 Fe dxz 25 1.022772 1 Fe dyz + 45 -0.439758 3 C px 30 0.439758 2 C px + 110 -0.425141 7 C pz 125 0.349204 8 C pz + 31 -0.312059 2 C py 46 0.312059 3 C py + 107 -0.310759 7 C pz 122 0.255253 8 C pz - Vector 73 Occ=0.000000E+00 E= 2.972092E-01 Symmetry=a2" - MO Center= 9.0E-15, -1.0E-14, 1.2E-13, r^2= 1.1E+01 + Vector 73 Occ=0.000000D+00 E= 2.972092D-01 Symmetry=a2" + MO Center= 3.6D-15, 6.1D-15, 5.2D-13, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.363078 1 Fe pz 35 1.458931 2 C pz - 50 1.458931 3 C pz 59 -0.826294 4 O s - 74 0.826294 5 O s 125 -0.743388 8 C pz - 110 -0.743388 7 C pz 95 -0.743388 6 C pz - 44 0.654777 3 C s 29 -0.654777 2 C s + 14 -2.363077 1 Fe pz 35 -1.458931 2 C pz + 50 -1.458931 3 C pz 59 0.826294 4 O s + 74 -0.826294 5 O s 95 0.743388 6 C pz + 110 0.743388 7 C pz 125 0.743388 8 C pz + 44 -0.654776 3 C s 29 0.654776 2 C s - Vector 74 Occ=0.000000E+00 E= 2.990401E-01 Symmetry=e' - MO Center= -3.3E-01, -4.1E-01, -1.0E-14, r^2= 8.7E+00 + Vector 74 Occ=0.000000D+00 E= 2.990401D-01 Symmetry=e' + MO Center= 2.7D-01, 4.5D-01, -2.5D-15, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.407252 1 Fe dxx 24 1.407252 1 Fe dyy - 13 1.319673 1 Fe py 124 1.207375 8 C py - 12 -1.175662 1 Fe px 108 -1.166750 7 C px - 164 0.865165 11 O s 93 0.839675 6 C px - 149 -0.809369 10 O s 94 -0.737940 6 C py + 22 -2.798078 1 Fe dxy 12 1.393038 1 Fe px + 123 -1.119823 8 C px 13 1.087733 1 Fe py + 109 -1.056353 7 C py 94 0.972761 6 C py + 134 -0.961150 9 O s 93 0.779739 6 C px + 89 0.726209 6 C s 48 -0.613489 3 C px - Vector 75 Occ=0.000000E+00 E= 2.990401E-01 Symmetry=e' - MO Center= 3.3E-01, 4.1E-01, -7.4E-15, r^2= 8.7E+00 + Vector 75 Occ=0.000000D+00 E= 2.990401D-01 Symmetry=e' + MO Center= -2.7D-01, -4.5D-01, 9.5D-16, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -2.814504 1 Fe dxy 12 1.319673 1 Fe px - 13 1.175662 1 Fe py 123 -1.109445 8 C px - 109 -1.079507 7 C py 134 -0.966792 9 O s - 94 0.926918 6 C py 93 0.835870 6 C px - 89 0.730472 6 C s 48 -0.581179 3 C px + 24 1.399039 1 Fe dyy 21 -1.399039 1 Fe dxx + 13 1.393038 1 Fe py 124 1.223196 8 C py + 108 -1.137071 7 C px 12 -1.087733 1 Fe px + 93 0.892043 6 C px 164 0.891524 11 O s + 149 -0.773236 10 O s 94 -0.676365 6 C py - Vector 76 Occ=0.000000E+00 E= 3.324512E-01 Symmetry=a1' - MO Center= 4.3E-13, 5.8E-13, -1.3E-13, r^2= 1.2E+01 + Vector 76 Occ=0.000000D+00 E= 3.324512D-01 Symmetry=a1' + MO Center= 1.0D-13, -1.3D-13, -3.9D-13, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 4.738650 2 C s 44 4.738650 3 C s - 26 -4.226120 1 Fe dzz 5 -1.569705 1 Fe s - 74 -1.551373 5 O s 59 -1.551373 4 O s - 24 1.172877 1 Fe dyy 21 1.172877 1 Fe dxx - 80 -0.910730 5 O pz 65 0.910730 4 O pz + 29 -4.738650 2 C s 44 -4.738650 3 C s + 26 4.226119 1 Fe dzz 5 1.569706 1 Fe s + 74 1.551373 5 O s 59 1.551373 4 O s + 21 -1.172877 1 Fe dxx 24 -1.172877 1 Fe dyy + 65 -0.910730 4 O pz 80 0.910730 5 O pz - Vector 77 Occ=0.000000E+00 E= 3.339806E-01 Symmetry=a2' - MO Center= 7.4E-13, 6.4E-13, 6.6E-28, r^2= 8.4E+00 + Vector 77 Occ=0.000000D+00 E= 3.339806D-01 Symmetry=a2' + MO Center= 2.6D-14, -5.1D-14, 1.8D-17, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 0.816498 8 C px 109 -0.816498 7 C py - 93 -0.597718 6 C px 94 0.597718 6 C py - 106 0.417356 7 C py 120 -0.417356 8 C px - 91 -0.305526 6 C py 90 0.305526 6 C px - 108 -0.218780 7 C px 124 0.218780 8 C py + 123 -0.816498 8 C px 109 0.816498 7 C py + 94 -0.597718 6 C py 93 0.597718 6 C px + 120 0.417356 8 C px 106 -0.417356 7 C py + 90 -0.305526 6 C px 91 0.305526 6 C py + 108 0.218780 7 C px 124 -0.218780 8 C py - Vector 78 Occ=0.000000E+00 E= 3.447120E-01 Symmetry=e' - MO Center= 2.2E-01, 6.8E-01, 2.6E-15, r^2= 7.2E+00 + Vector 78 Occ=0.000000D+00 E= 3.447120D-01 Symmetry=e' + MO Center= -3.4D-01, -6.4D-01, 5.6D-17, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.716856 1 Fe dxx 24 1.716856 1 Fe dyy - 93 1.560003 6 C px 94 -1.374429 6 C py - 109 -1.320952 7 C py 13 1.292261 1 Fe py - 22 -0.836080 1 Fe dxy 12 -0.786178 1 Fe px - 108 -0.769199 7 C px 124 0.669458 8 C py + 22 3.494523 1 Fe dxy 123 1.972712 8 C px + 109 1.702191 7 C py 12 -1.217117 1 Fe px + 13 -0.898132 1 Fe py 94 -0.612996 6 C py + 33 -0.414653 2 C px 48 -0.414653 3 C px + 124 0.318839 8 C py 49 -0.305980 3 C py - Vector 79 Occ=0.000000E+00 E= 3.447120E-01 Symmetry=e' - MO Center= -2.2E-01, -6.8E-01, 1.1E-15, r^2= 7.2E+00 + Vector 79 Occ=0.000000D+00 E= 3.447120D-01 Symmetry=e' + MO Center= 3.4D-01, 6.4D-01, 5.4D-15, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 3.433712 1 Fe dxy 123 2.020073 8 C px - 109 1.590879 7 C py 12 -1.292261 1 Fe px - 13 -0.786178 1 Fe py 94 -0.738324 6 C py - 33 -0.440254 2 C px 48 -0.440254 3 C px - 24 0.418040 1 Fe dyy 21 -0.418040 1 Fe dxx + 21 1.747262 1 Fe dxx 24 -1.747262 1 Fe dyy + 93 -1.551685 6 C px 94 1.434717 6 C py + 13 -1.217117 1 Fe py 109 1.174034 7 C py + 12 0.898132 1 Fe px 108 0.763502 7 C px + 124 -0.700635 8 C py 123 -0.619850 8 C px - Vector 80 Occ=0.000000E+00 E= 4.090760E-01 Symmetry=a2" - MO Center= -3.8E-15, 2.3E-16, -6.3E-14, r^2= 5.7E+00 + Vector 80 Occ=0.000000D+00 E= 4.090760D-01 Symmetry=a2" + MO Center= -2.1D-17, -1.0D-16, -4.5D-14, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -4.584112 1 Fe pz 29 3.444963 2 C s - 44 -3.444963 3 C s 50 -1.780867 3 C pz - 35 -1.780867 2 C pz 65 0.558977 4 O pz - 80 0.558977 5 O pz 77 0.344683 5 O pz - 62 0.344683 4 O pz 11 -0.316402 1 Fe pz + 14 -4.584112 1 Fe pz 44 -3.444964 3 C s + 29 3.444964 2 C s 35 -1.780867 2 C pz + 50 -1.780867 3 C pz 80 0.558977 5 O pz + 65 0.558977 4 O pz 62 0.344683 4 O pz + 77 0.344683 5 O pz 11 -0.316402 1 Fe pz - Vector 81 Occ=0.000000E+00 E= 4.136105E-01 Symmetry=e' - MO Center= -9.8E-02, -1.0E-01, 9.4E-14, r^2= 7.5E+00 + Vector 81 Occ=0.000000D+00 E= 4.136105D-01 Symmetry=e' + MO Center= 9.9D-02, 9.9D-02, 1.9D-16, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 4.650480 8 C s 104 -4.631607 7 C s - 21 3.433951 1 Fe dxx 24 -3.433951 1 Fe dyy - 13 2.535732 1 Fe py 12 -2.517935 1 Fe px - 94 1.529883 6 C py 93 -1.523257 6 C px - 109 1.346625 7 C py 123 -1.335118 8 C px + 22 -6.867934 1 Fe dxy 89 5.359040 6 C s + 119 -2.687332 8 C s 104 -2.671708 7 C s + 13 -2.531099 1 Fe py 12 -2.522592 1 Fe px + 109 -1.636048 7 C py 123 -1.631534 8 C px + 124 -1.127854 8 C py 108 -1.125048 7 C px - Vector 82 Occ=0.000000E+00 E= 4.136105E-01 Symmetry=e' - MO Center= 9.8E-02, 1.0E-01, -2.2E-15, r^2= 7.5E+00 + Vector 82 Occ=0.000000D+00 E= 4.136105D-01 Symmetry=e' + MO Center= -9.9D-02, -9.9D-02, -2.3D-15, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 6.867901 1 Fe dxy 89 -5.359015 6 C s - 104 2.695852 7 C s 119 2.663164 8 C s - 12 2.535732 1 Fe px 13 2.517935 1 Fe py - 123 1.638505 8 C px 109 1.629061 7 C py - 108 1.129381 7 C px 124 1.123510 8 C py + 104 4.645575 7 C s 119 -4.636555 8 C s + 21 -3.433967 1 Fe dxx 24 3.433967 1 Fe dyy + 12 2.531099 1 Fe px 13 -2.522592 1 Fe py + 93 1.528161 6 C px 94 -1.524994 6 C py + 123 1.343628 8 C px 109 -1.338128 7 C py - Vector 83 Occ=0.000000E+00 E= 4.187688E-01 Symmetry=e" - MO Center= -2.9E-01, 1.8E-01, -6.0E-14, r^2= 9.0E+00 + Vector 83 Occ=0.000000D+00 E= 4.187688D-01 Symmetry=e" + MO Center= -2.0D-01, 2.8D-01, 3.7D-14, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -3.462496 1 Fe dxz 48 -1.855289 3 C px - 33 1.855289 2 C px 110 0.475852 7 C pz - 107 -0.436916 7 C pz 25 0.411776 1 Fe dyz - 95 -0.297442 6 C pz 75 0.277481 5 O px - 60 -0.277481 4 O px 92 0.273104 6 C pz + 23 -3.476971 1 Fe dxz 33 1.863046 2 C px + 48 -1.863046 3 C px 110 0.453703 7 C pz + 107 -0.416579 7 C pz 95 -0.364633 6 C pz + 92 0.334797 6 C pz 60 -0.278641 4 O px + 75 0.278641 5 O px 25 -0.262889 1 Fe dyz - Vector 84 Occ=0.000000E+00 E= 4.187688E-01 Symmetry=e" - MO Center= 2.9E-01, -1.8E-01, -3.1E-14, r^2= 9.0E+00 + Vector 84 Occ=0.000000D+00 E= 4.187688D-01 Symmetry=e" + MO Center= 2.0D-01, -2.8D-01, -5.2D-14, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 3.462496 1 Fe dyz 49 1.855289 3 C py - 34 -1.855289 2 C py 125 -0.446461 8 C pz - 23 0.411776 1 Fe dxz 122 0.409930 8 C pz - 95 0.377738 6 C pz 92 -0.346830 6 C pz - 76 -0.277481 5 O py 61 0.277481 4 O py + 25 -3.476971 1 Fe dyz 49 -1.863046 3 C py + 34 1.863046 2 C py 125 0.472466 8 C pz + 122 -0.433807 8 C pz 95 -0.313370 6 C pz + 92 0.287729 6 C pz 76 0.278641 5 O py + 61 -0.278641 4 O py 23 0.262889 1 Fe dxz - Vector 85 Occ=0.000000E+00 E= 4.594025E-01 Symmetry=a1' - MO Center= -3.1E-13, -3.6E-13, 1.4E-14, r^2= 1.1E+01 + Vector 85 Occ=0.000000D+00 E= 4.594025D-01 Symmetry=a1' + MO Center= -7.6D-14, 1.2D-13, -9.3D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -3.388975 1 Fe s 4 1.968001 1 Fe s - 26 1.513965 1 Fe dzz 89 1.200136 6 C s - 104 1.200136 7 C s 119 1.200136 8 C s - 153 -0.836006 10 O px 169 -0.836006 11 O py - 24 0.625688 1 Fe dyy 21 0.625688 1 Fe dxx + 5 3.388973 1 Fe s 4 -1.967999 1 Fe s + 26 -1.513964 1 Fe dzz 104 -1.200136 7 C s + 89 -1.200136 6 C s 119 -1.200136 8 C s + 153 0.836006 10 O px 169 0.836006 11 O py + 24 -0.625688 1 Fe dyy 21 -0.625688 1 Fe dxx - Vector 86 Occ=0.000000E+00 E= 4.854742E-01 Symmetry=e' - MO Center= -7.5E-01, 9.9E-01, 6.5E-16, r^2= 1.0E+01 + Vector 86 Occ=0.000000D+00 E= 4.854742D-01 Symmetry=e' + MO Center= 1.1D+00, 5.5D-01, 2.4D-18, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 153 0.986784 10 O px 138 0.623870 9 O px - 103 -0.613196 7 C s 22 0.557452 1 Fe dxy - 139 0.516645 9 O py 88 0.488874 6 C s - 104 0.356109 7 C s 150 -0.337146 10 O px - 89 -0.283910 6 C s 63 0.259103 4 O px + 139 -0.759488 9 O py 138 -0.733103 9 O px + 22 -0.729537 1 Fe dxy 169 -0.677439 11 O py + 88 -0.639789 6 C s 118 0.410636 8 C s + 153 -0.393089 10 O px 89 0.371554 6 C s + 134 0.268854 9 O s 136 0.263190 9 O py - Vector 87 Occ=0.000000E+00 E= 4.854742E-01 Symmetry=e' - MO Center= 7.5E-01, -9.9E-01, 1.1E-15, r^2= 1.0E+01 + Vector 87 Occ=0.000000D+00 E= 4.854742D-01 Symmetry=e' + MO Center= -1.1D+00, -5.5D-01, -4.9D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 169 -1.019597 11 O py 118 0.636281 8 C s - 139 -0.558244 9 O py 22 -0.485537 1 Fe dxy - 138 -0.435137 9 O px 88 -0.425806 6 C s - 119 -0.369516 8 C s 166 0.345582 11 O py - 153 0.307116 10 O px 24 0.278726 1 Fe dyy + 153 0.955795 10 O px 169 -0.780474 11 O py + 103 -0.606463 7 C s 118 0.501684 8 C s + 24 0.364769 1 Fe dyy 21 -0.364769 1 Fe dxx + 104 0.352200 7 C s 150 -0.313660 10 O px + 154 -0.298347 10 O py 119 -0.291350 8 C s - Vector 88 Occ=0.000000E+00 E= 4.906306E-01 Symmetry=a2" - MO Center= 2.0E-15, 7.8E-15, 8.0E-14, r^2= 1.3E+01 + Vector 88 Occ=0.000000D+00 E= 4.906306D-01 Symmetry=a2" + MO Center= 6.9D-16, 2.5D-15, 1.1D-14, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -1.282638 1 Fe pz 65 1.150603 4 O pz - 80 1.150603 5 O pz 44 -1.020341 3 C s - 29 1.020341 2 C s 50 -0.784269 3 C pz + 14 -1.282637 1 Fe pz 65 1.150603 4 O pz + 80 1.150603 5 O pz 29 1.020340 2 C s + 44 -1.020340 3 C s 50 -0.784269 3 C pz 35 -0.784269 2 C pz 43 -0.445830 3 C s 28 0.445830 2 C s 59 -0.318662 4 O s - Vector 89 Occ=0.000000E+00 E= 5.326460E-01 Symmetry=a1' - MO Center= 3.8E-14, 6.2E-14, -1.2E-13, r^2= 9.7E+00 + Vector 89 Occ=0.000000D+00 E= 5.326461D-01 Symmetry=a1' + MO Center= 5.3D-15, -4.0D-15, -1.9D-13, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -2.264098 1 Fe s 4 1.769365 1 Fe s - 26 1.764039 1 Fe dzz 80 -0.829448 5 O pz - 65 0.829448 4 O pz 124 -0.697163 8 C py - 108 -0.697163 7 C px 50 0.596686 3 C pz - 35 -0.596686 2 C pz 94 0.510359 6 C py + 5 -2.264098 1 Fe s 4 1.769364 1 Fe s + 26 1.764039 1 Fe dzz 80 -0.829449 5 O pz + 65 0.829449 4 O pz 108 -0.697163 7 C px + 124 -0.697163 8 C py 50 0.596686 3 C pz + 35 -0.596686 2 C pz 94 0.510358 6 C py center of mass @@ -1449,9 +1438,9 @@ task dft energy moments of inertia (a.u.) ------------------ - 2255.012792094185 0.000000000000 0.000000000000 - 0.000000000000 2255.012792094185 0.000000000000 - 0.000000000000 0.000000000000 1950.260605202689 + 2255.012792094188 0.000000000000 0.000000000000 + 0.000000000000 2255.012792094188 0.000000000000 + 0.000000000000 0.000000000000 1950.260605202691 Multipole analysis of the density --------------------------------- @@ -1464,15 +1453,15 @@ task dft energy 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - 2 2 0 0 -53.003654 -270.344905 -270.344905 487.686157 + 2 2 0 0 -53.003653 -270.344905 -270.344905 487.686157 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -53.003654 -270.344905 -270.344905 487.686157 + 2 0 2 0 -53.003653 -270.344905 -270.344905 487.686157 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -51.969477 -346.034925 -346.034925 640.100373 + 2 0 0 2 -51.969478 -346.034925 -346.034925 640.100373 - Task times cpu: 106.0s wall: 107.6s + Task times cpu: 8.7s wall: 9.0s NWChem Input Module @@ -1480,8 +1469,8 @@ task dft energy perdew86 is a nonlocal functional; adding perdew81 local functional. - case t20 --- DFT (energy) with Becke '88 and Perdew '86 - ------------------------------------------------------- + case t20 --- DFT (energy) with Becke '88 and Perdew '86 + ------------------------------------------------------- NWChem DFT Module ----------------- @@ -1492,8 +1481,6 @@ task dft energy Caching 1-el integrals Rotation of axis - itol2e modified to match energy - convergence criterion. General Information ------------------- @@ -1512,15 +1499,15 @@ task dft energy A Charge density fitting basis will be used. CD basis - number of functions: 395 number of shells: 150 - Convergence on energy requested: 0.10E-05 - Convergence on density requested: 0.10E-04 - Convergence on gradient requested: 0.50E-03 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- - Becke 1988 Exchange Functional 1.00 - Perdew 1981 Correlation Functional 1.00 local - Perdew 1986 Correlation Functional 1.00 non-local + Becke 1988 Exchange Functional 1.000 + Perdew 1981 Correlation Functional 1.000 local + Perdew 1986 Correlation Functional 1.000 non-local Grid Information ---------------- @@ -1541,7 +1528,7 @@ task dft energy Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 0.10E-01 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -1553,15 +1540,11 @@ task dft energy Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 0.10E-09 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 0.10E-07 - Spatial weight screening/radius(au): 0.25E+02 - - - Read molecular orbitals from ./dft_feco5.movecs + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : @@ -1592,731 +1575,738 @@ case t19 --- Default DFT (energy) 51 e' 52 e' 53 a1' 54 a2" 55 a2' 56 e' 57 e' 58 e" + Time after variat. SCF: 9.1 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 12235520. - This is reduced with Schwarz screening to: 5362125. - Incore requires a per proc buffer size of: 5423101. - The minimum integral buffer size is: 14220. - Minimum dble words available (all nodes) is: 11505512 - This is reduced (for later use) to: 10393083 - Suggested buffer size is: 5423101 + Maximum number of 3-center 2e- integrals is: 12235520. + This is reduced with Schwarz screening to: 5362125. + Incore requires a per proc buffer size of: 1799667. + The minimum integral buffer size is: 113760 + Minimum dble words available (all nodes) is: 32753521 + This is reduced (for later use) to: 31966340 + Suggested buffer size is: 1799667 - 5.423 MW buffer allocated for incore 3-center + 1.800 MW buffer allocated for incore 3-center 2e- integral storage on stack. The percent of 3c 2e- integrals held in-core is: 100.00 - Time prior to 1st pass: 119.5 + Time prior to 1st pass: 9.3 - Grid_pts file = ./dft_feco5.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_feco5.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. records in file = 89054 + Max. records in memory = 18 Max. recs in file = 111194 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 7.08 7082938 - Stack Space remaining (MW): 0.00 0 + Heap Space remaining (MW): 16.15 16149015 + Stack Space remaining (MW): 14.58 14581915 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1830.6089598212 -2.63E+03 3.11E-03 5.33E-01 131.6 - d= 0,ls=0.0,diis 2 -1830.6154239125 -6.46E-03 4.61E-03 2.99E-02 141.6 - d= 0,ls=0.0,diis 3 -1830.5199749654 9.54E-02 5.62E-03 1.23E+00 151.5 - d= 0,ls=0.0,diis 4 -1830.6078222609 -8.78E-02 1.53E-03 1.27E-01 161.5 - d= 0,ls=0.0,diis 5 -1830.6177567171 -9.93E-03 1.40E-04 1.14E-03 171.4 - d= 0,ls=0.0,diis 6 -1830.6178740314 -1.17E-04 4.88E-05 9.89E-05 181.4 - d= 0,ls=0.0,diis 7 -1830.6178799805 -5.95E-06 1.98E-05 2.20E-05 191.4 - d= 0,ls=0.0,diis 8 -1830.6178821660 -2.19E-06 5.95E-06 2.03E-06 201.4 - d= 0,ls=0.0,diis 9 -1830.6178823174 -1.51E-07 2.64E-06 2.70E-07 211.4 + d= 0,ls=0.0,diis 1 -1830.6089598560 -2.63D+03 3.11D-03 5.33D-01 10.2 + d= 0,ls=0.0,diis 2 -1830.6154239187 -6.46D-03 4.61D-03 2.99D-02 11.0 + d= 0,ls=0.0,diis 3 -1830.5199729199 9.55D-02 5.62D-03 1.23D+00 11.8 + d= 0,ls=0.0,diis 4 -1830.6078223353 -8.78D-02 1.53D-03 1.27D-01 12.6 + d= 0,ls=0.0,diis 5 -1830.6177567517 -9.93D-03 1.40D-04 1.14D-03 13.4 + d= 0,ls=0.0,diis 6 -1830.6178740673 -1.17D-04 4.88D-05 9.89D-05 14.2 + d= 0,ls=0.0,diis 7 -1830.6178800167 -5.95D-06 1.98D-05 2.20D-05 15.0 + d= 0,ls=0.0,diis 8 -1830.6178822023 -2.19D-06 5.95D-06 2.03D-06 15.8 + d= 0,ls=0.0,diis 9 -1830.6178823537 -1.51D-07 2.64D-06 2.70D-07 16.6 - Total DFT energy = -1830.617882317366 - One electron energy = -4106.478853360681 - Coulomb energy = 1602.618473748318 - Exchange-Corr. energy = -125.253120799194 - Nuclear repulsion energy = 798.495618094190 + Total DFT energy = -1830.617882353690 + One electron energy = -4106.478852992881 + Coulomb energy = 1602.618473375406 + Exchange-Corr. energy = -125.253120830406 + Nuclear repulsion energy = 798.495618094190 - Numeric. integr. density = 95.999997325477 + Numeric. integr. density = 95.999997330099 - Total iterative time = 91.9s + Total iterative time = 7.3s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 20 Occ=2.000000E+00 E=-1.075215E+00 Symmetry=a1' - MO Center= 1.2E-14, 7.4E-15, 1.9E-12, r^2= 7.3E+00 + Vector 19 Occ=2.000000D+00 E=-2.139236D+00 Symmetry=e' + MO Center= -1.0D-04, -2.3D-03, -1.7D-20, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 0.321705 4 O s 73 0.321705 5 O s - 59 -0.206627 4 O s 74 -0.206627 5 O s - 28 -0.165043 2 C s 43 -0.165043 3 C s - 32 -0.163950 2 C pz 47 0.163950 3 C pz - 57 -0.150376 4 O s 72 -0.150376 5 O s + 10 0.983927 1 Fe py 9 -0.433502 1 Fe px + 7 -0.370729 1 Fe py 6 0.163337 1 Fe px - Vector 21 Occ=2.000000E+00 E=-1.075048E+00 Symmetry=a2" - MO Center= 2.4E-19, -3.4E-21, -1.9E-12, r^2= 7.3E+00 + Vector 20 Occ=2.000000D+00 E=-1.075215D+00 Symmetry=a1' + MO Center= -1.5D-16, 3.1D-16, -6.2D-12, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 -0.325048 5 O s 58 0.325048 4 O s - 74 0.195608 5 O s 59 -0.195608 4 O s - 43 0.166811 3 C s 28 -0.166811 2 C s - 47 -0.164427 3 C pz 32 -0.164427 2 C pz - 72 0.150530 5 O s 57 -0.150530 4 O s + 73 0.321705 5 O s 58 0.321705 4 O s + 74 -0.206627 5 O s 59 -0.206627 4 O s + 43 -0.165043 3 C s 28 -0.165043 2 C s + 47 0.163950 3 C pz 32 -0.163950 2 C pz + 72 -0.150376 5 O s 57 -0.150376 4 O s - Vector 22 Occ=2.000000E+00 E=-1.063844E+00 Symmetry=a1' - MO Center= -2.3E-16, -1.6E-16, -9.5E-19, r^2= 7.4E+00 + Vector 21 Occ=2.000000D+00 E=-1.075048D+00 Symmetry=a2" + MO Center= -3.1D-17, 2.3D-17, 6.2D-12, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 0.264911 10 O s 163 0.264911 11 O s - 133 0.264911 9 O s 134 -0.156814 9 O s + 58 0.325048 4 O s 73 -0.325048 5 O s + 59 -0.195608 4 O s 74 0.195608 5 O s + 28 -0.166811 2 C s 43 0.166811 3 C s + 32 -0.164427 2 C pz 47 -0.164427 3 C pz + 57 -0.150530 4 O s 72 0.150530 5 O s + + Vector 22 Occ=2.000000D+00 E=-1.063844D+00 Symmetry=a1' + MO Center= -2.2D-16, 1.4D-16, 1.0D-15, r^2= 7.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 148 0.264911 10 O s 133 0.264911 9 O s + 163 0.264911 11 O s 134 -0.156814 9 O s 149 -0.156814 10 O s 164 -0.156814 11 O s - Vector 23 Occ=2.000000E+00 E=-1.063800E+00 Symmetry=e' - MO Center= 1.2E+00, -6.2E-01, -4.8E-16, r^2= 5.7E+00 + Vector 23 Occ=2.000000D+00 E=-1.063800D+00 Symmetry=e' + MO Center= 1.1D+00, -7.8D-01, -4.8D-17, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 0.342511 11 O s 133 -0.300518 9 O s - 164 -0.218676 11 O s 134 0.191865 9 O s - 118 -0.175531 8 C s 121 0.168396 8 C py - 162 -0.159895 11 O s 88 0.154010 6 C s + 163 -0.352522 11 O s 133 0.283454 9 O s + 164 0.225067 11 O s 134 -0.180971 9 O s + 118 0.180661 8 C s 121 -0.173327 8 C py + 162 0.164569 11 O s 166 0.152368 11 O py - Vector 24 Occ=2.000000E+00 E=-1.063800E+00 Symmetry=e' - MO Center= -1.2E+00, 6.2E-01, -2.2E-19, r^2= 5.7E+00 + Vector 24 Occ=2.000000D+00 E=-1.063800D+00 Symmetry=e' + MO Center= -1.1D+00, 7.8D-01, -1.3D-16, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 -0.371253 10 O s 149 0.237026 10 O s - 133 0.221993 9 O s 103 0.190261 7 C s - 105 -0.182563 7 C px 147 0.173313 10 O s - 150 0.160476 10 O px + 148 0.367181 10 O s 133 -0.243405 9 O s + 149 -0.234426 10 O s 103 -0.188174 7 C s + 105 0.180552 7 C px 147 -0.171412 10 O s + 150 -0.158712 10 O px 134 0.155402 9 O s - Vector 25 Occ=2.000000E+00 E=-5.751841E-01 Symmetry=a1' - MO Center= 1.1E-14, 2.3E-14, 1.5E-14, r^2= 4.7E+00 + Vector 25 Occ=2.000000D+00 E=-5.751841D-01 Symmetry=a1' + MO Center= 2.5D-15, -1.6D-15, -8.5D-15, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.264781 1 Fe s 28 0.221602 2 C s - 43 0.221602 3 C s 29 0.208652 2 C s - 44 0.208652 3 C s 59 -0.153449 4 O s - 74 -0.153449 5 O s + 3 0.264781 1 Fe s 43 0.221602 3 C s + 28 0.221602 2 C s 44 0.208652 3 C s + 29 0.208652 2 C s 74 -0.153449 5 O s + 59 -0.153449 4 O s - Vector 26 Occ=2.000000E+00 E=-5.333271E-01 Symmetry=a2" - MO Center= -4.1E-18, -3.1E-18, -1.4E-14, r^2= 8.1E+00 + Vector 26 Occ=2.000000D+00 E=-5.333271D-01 Symmetry=a2" + MO Center= 6.1D-18, 3.9D-18, 8.5D-15, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 -0.315751 5 O pz 62 -0.315751 4 O pz - 43 -0.271005 3 C s 28 0.271005 2 C s - 74 0.255245 5 O s 59 -0.255245 4 O s - 73 -0.202478 5 O s 58 0.202478 4 O s - 44 -0.174727 3 C s 29 0.174727 2 C s + 62 0.315751 4 O pz 77 0.315751 5 O pz + 28 -0.271005 2 C s 43 0.271005 3 C s + 59 0.255245 4 O s 74 -0.255245 5 O s + 58 -0.202478 4 O s 73 0.202478 5 O s + 29 -0.174727 2 C s 44 0.174727 3 C s - Vector 27 Occ=2.000000E+00 E=-5.239625E-01 Symmetry=e' - MO Center= -6.2E-01, -1.1E+00, 6.2E-16, r^2= 6.4E+00 + Vector 27 Occ=2.000000D+00 E=-5.239625D-01 Symmetry=e' + MO Center= 7.7D-01, -1.0D+00, -2.4D-17, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 166 -0.324988 11 O py 118 -0.295124 8 C s - 150 0.276466 10 O px 164 0.251780 11 O s - 103 0.250942 7 C s 163 -0.215577 11 O s - 149 -0.214086 10 O s 148 0.183303 10 O s - 119 -0.159505 8 C s + 166 0.343880 11 O py 118 0.312516 8 C s + 164 -0.266617 11 O s 163 0.228281 11 O s + 88 -0.208807 6 C s 134 0.178140 9 O s + 135 0.169150 9 O px 119 0.168905 8 C s + 136 0.167329 9 O py 133 -0.152525 9 O s - Vector 28 Occ=2.000000E+00 E=-5.239625E-01 Symmetry=e' - MO Center= 6.2E-01, 1.1E+00, -4.8E-18, r^2= 6.4E+00 + Vector 28 Occ=2.000000D+00 E=-5.239625D-01 Symmetry=e' + MO Center= -7.7D-01, 1.0D+00, 3.6D-19, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 -0.315271 6 C s 134 0.268968 9 O s - 136 0.254187 9 O py 135 0.253852 9 O px - 133 -0.230293 9 O s 150 0.215264 10 O px - 103 0.195899 7 C s 16 0.194909 1 Fe dxy - 89 -0.170394 6 C s 149 -0.167127 10 O s + 150 0.331130 10 O px 103 0.300986 7 C s + 149 -0.256780 10 O s 88 -0.240308 6 C s + 148 0.219859 10 O s 134 0.205014 9 O s + 136 0.194411 9 O py 135 0.192829 9 O px + 133 -0.175535 9 O s 104 0.162673 7 C s - Vector 29 Occ=2.000000E+00 E=-5.202196E-01 Symmetry=a1' - MO Center= -1.1E-13, 1.4E-13, 1.3E-16, r^2= 8.5E+00 + Vector 29 Occ=2.000000D+00 E=-5.202196D-01 Symmetry=a1' + MO Center= 1.9D-16, -1.2D-14, -1.1D-16, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 -0.237154 5 O pz 62 0.237154 4 O pz - 150 0.195758 10 O px 166 0.195758 11 O py + 62 0.237154 4 O pz 77 -0.237154 5 O pz + 166 0.195758 11 O py 150 0.195758 10 O px 29 -0.180156 2 C s 44 -0.180156 3 C s - 59 0.179069 4 O s 74 0.179069 5 O s - 103 0.167632 7 C s 88 0.167632 6 C s + 74 0.179069 5 O s 59 0.179069 4 O s + 118 0.167632 8 C s 103 0.167632 7 C s - Vector 30 Occ=2.000000E+00 E=-4.679368E-01 Symmetry=a1' - MO Center= -1.1E-13, -9.2E-14, 3.6E-14, r^2= 7.8E+00 + Vector 30 Occ=2.000000D+00 E=-4.679368D-01 Symmetry=a1' + MO Center= 4.6D-16, 1.6D-15, 2.8D-16, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 -0.310153 4 O pz 77 0.310153 5 O pz - 32 0.256371 2 C pz 47 -0.256371 3 C pz - 150 0.201766 10 O px 166 0.201766 11 O py - 3 -0.190884 1 Fe s 59 -0.152076 4 O s - 74 -0.152076 5 O s + 77 -0.310153 5 O pz 62 0.310153 4 O pz + 47 0.256371 3 C pz 32 -0.256371 2 C pz + 150 -0.201766 10 O px 166 -0.201766 11 O py + 3 0.190884 1 Fe s 59 0.152076 4 O s + 74 0.152076 5 O s - Vector 31 Occ=2.000000E+00 E=-4.515197E-01 Symmetry=e" - MO Center= -1.7E-01, 3.5E-01, -3.4E-15, r^2= 6.6E+00 + Vector 31 Occ=2.000000D+00 E=-4.515197D-01 Symmetry=e" + MO Center= -3.8D-01, -9.4D-02, -1.6D-16, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 -0.319443 5 O px 60 0.319443 4 O px - 17 -0.304876 1 Fe dxz 45 -0.249483 3 C px - 30 0.249483 2 C px 152 -0.230312 10 O pz - 137 0.204518 9 O pz 107 -0.191652 7 C pz - 92 0.170187 6 C pz + 75 0.281539 5 O px 60 -0.281539 4 O px + 17 0.268700 1 Fe dxz 152 0.244308 10 O pz + 45 0.219880 3 C px 30 -0.219880 2 C px + 107 0.203298 7 C pz 167 -0.176958 11 O pz + 76 -0.159429 5 O py 61 0.159429 4 O py - Vector 32 Occ=2.000000E+00 E=-4.515197E-01 Symmetry=e" - MO Center= 1.7E-01, -3.5E-01, 1.9E-15, r^2= 6.6E+00 + Vector 32 Occ=2.000000D+00 E=-4.515197D-01 Symmetry=e" + MO Center= 3.8D-01, 9.4D-02, 4.6D-14, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.319443 4 O py 76 -0.319443 5 O py - 19 -0.304876 1 Fe dyz 167 -0.251049 11 O pz - 31 0.249483 2 C py 46 -0.249483 3 C py - 122 -0.208908 8 C pz + 61 0.281539 4 O py 76 -0.281539 5 O py + 19 -0.268700 1 Fe dyz 137 0.243218 9 O pz + 31 0.219880 2 C py 46 -0.219880 3 C py + 92 0.202391 6 C pz 167 -0.179936 11 O pz + 60 0.159429 4 O px 75 -0.159429 5 O px - Vector 33 Occ=2.000000E+00 E=-4.438399E-01 Symmetry=e' - MO Center= 1.1E-01, -1.5E-01, 1.5E-17, r^2= 7.2E+00 + Vector 33 Occ=2.000000D+00 E=-4.438399D-01 Symmetry=e' + MO Center= -3.4D-02, -1.8D-01, 1.3D-14, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.365214 4 O py 76 0.365214 5 O py - 31 0.261471 2 C py 46 0.261471 3 C py - 166 0.192445 11 O py 121 -0.165858 8 C py + 61 0.324686 4 O py 76 0.324686 5 O py + 31 0.232456 2 C py 46 0.232456 3 C py + 166 0.182526 11 O py 75 -0.170611 5 O px + 60 -0.170611 4 O px 121 -0.170064 8 C py - Vector 34 Occ=2.000000E+00 E=-4.438399E-01 Symmetry=e' - MO Center= -1.1E-01, 1.5E-01, 9.5E-17, r^2= 7.2E+00 + Vector 34 Occ=2.000000D+00 E=-4.438399D-01 Symmetry=e' + MO Center= 3.4D-02, 1.8D-01, -6.7D-14, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.365214 4 O px 75 0.365214 5 O px - 30 0.261471 2 C px 45 0.261471 3 C px - 150 0.186928 10 O px 105 -0.154951 7 C px + 75 0.324686 5 O px 60 0.324686 4 O px + 45 0.232456 3 C px 30 0.232456 2 C px + 76 0.170611 5 O py 61 0.170611 4 O py + 150 0.154748 10 O px 135 0.150634 9 O px - Vector 35 Occ=2.000000E+00 E=-4.429097E-01 Symmetry=a2" - MO Center= -1.0E-16, -8.2E-17, -3.6E-14, r^2= 6.9E+00 + Vector 35 Occ=2.000000D+00 E=-4.429097D-01 Symmetry=a2" + MO Center= 7.1D-15, 1.3D-14, 1.7D-16, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 137 -0.263464 9 O pz 152 -0.263464 10 O pz - 167 -0.263464 11 O pz 77 -0.218751 5 O pz - 62 -0.218751 4 O pz 47 0.207831 3 C pz - 32 0.207831 2 C pz 122 -0.202078 8 C pz - 92 -0.202078 6 C pz 107 -0.202078 7 C pz + 137 0.263464 9 O pz 152 0.263464 10 O pz + 167 0.263464 11 O pz 62 0.218751 4 O pz + 77 0.218751 5 O pz 47 -0.207831 3 C pz + 32 -0.207831 2 C pz 92 0.202078 6 C pz + 107 0.202078 7 C pz 122 0.202078 8 C pz - Vector 36 Occ=2.000000E+00 E=-4.283043E-01 Symmetry=e' - MO Center= -6.3E-01, -9.1E-01, 2.9E-18, r^2= 6.0E+00 + Vector 36 Occ=2.000000D+00 E=-4.283042D-01 Symmetry=e' + MO Center= 2.8D-01, -1.1D+00, -1.3D-15, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 165 -0.424153 11 O px 151 -0.385693 10 O py - 16 -0.282134 1 Fe dxy 120 -0.276916 8 C px - 106 -0.244245 7 C py 168 -0.159656 11 O px + 165 -0.457653 11 O px 120 -0.316209 8 C px + 151 -0.246962 10 O py 16 -0.245473 1 Fe dxy + 136 0.215989 9 O py 90 -0.173306 6 C px + 168 -0.173101 11 O px - Vector 37 Occ=2.000000E+00 E=-4.283043E-01 Symmetry=e' - MO Center= 6.3E-01, 9.1E-01, 6.3E-16, r^2= 6.0E+00 + Vector 37 Occ=2.000000D+00 E=-4.283042D-01 Symmetry=e' + MO Center= -2.8D-01, 1.1D+00, -1.5D-16, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 135 -0.338744 9 O px 136 0.328494 9 O py - 151 0.247174 10 O py 91 0.236604 6 C py - 90 -0.224460 6 C px 106 0.202336 7 C py - 165 -0.173056 11 O px 120 -0.154638 8 C px + 151 0.385829 10 O py 135 -0.318344 9 O px + 106 0.285942 7 C py 136 0.262192 9 O py + 91 0.233840 6 C py 90 -0.167313 6 C px - Vector 38 Occ=2.000000E+00 E=-4.217375E-01 Symmetry=a1' - MO Center= -2.2E-13, -2.2E-13, 8.8E-16, r^2= 3.7E+00 + Vector 38 Occ=2.000000D+00 E=-4.217375D-01 Symmetry=a1' + MO Center= -1.1D-14, -4.3D-15, 7.8D-15, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.480412 1 Fe dzz 15 -0.242992 1 Fe dxx - 18 -0.242992 1 Fe dyy 121 0.217047 8 C py - 105 0.217047 7 C px 32 0.192713 2 C pz + 18 -0.242992 1 Fe dyy 105 0.217047 7 C px + 121 0.217047 8 C py 32 0.192713 2 C pz 47 -0.192713 3 C pz 150 -0.180226 10 O px 166 -0.180226 11 O py 90 -0.158890 6 C px - Vector 39 Occ=2.000000E+00 E=-4.214117E-01 Symmetry=a2' - MO Center= 2.4E-12, 2.0E-12, 6.3E-18, r^2= 7.8E+00 + Vector 39 Occ=2.000000D+00 E=-4.214117D-01 Symmetry=a2' + MO Center= 2.3D-15, 4.6D-15, -8.1D-17, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 165 0.351537 11 O px 151 -0.351537 10 O py - 135 -0.257343 9 O px 136 0.257343 9 O py - 120 0.223568 8 C px 106 -0.223568 7 C py - 91 0.163663 6 C py 90 -0.163663 6 C px + 151 0.351537 10 O py 165 -0.351537 11 O px + 136 -0.257343 9 O py 135 0.257343 9 O px + 120 -0.223568 8 C px 106 0.223568 7 C py + 90 0.163663 6 C px 91 -0.163663 6 C py - Vector 40 Occ=2.000000E+00 E=-4.207596E-01 Symmetry=e" - MO Center= 6.8E-01, -5.6E-01, -5.4E-16, r^2= 7.2E+00 + Vector 40 Occ=2.000000D+00 E=-4.207596D-01 Symmetry=e" + MO Center= 2.4D-01, -8.5D-01, -1.3D-16, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 167 0.404196 11 O pz 137 -0.315288 9 O pz - 76 -0.272794 5 O py 61 0.272794 4 O py - 122 0.249659 8 C pz 92 -0.194743 6 C pz - 46 -0.153594 3 C py 31 0.153594 2 C py - 170 0.150446 11 O pz + 167 0.424786 11 O pz 76 -0.264440 5 O py + 61 0.264440 4 O py 122 0.262377 8 C pz + 137 -0.215560 9 O pz 152 -0.209226 10 O pz + 170 0.158110 11 O pz - Vector 41 Occ=2.000000E+00 E=-4.207596E-01 Symmetry=e" - MO Center= -6.8E-01, 5.6E-01, 1.7E-14, r^2= 7.2E+00 + Vector 41 Occ=2.000000D+00 E=-4.207596D-01 Symmetry=e" + MO Center= -2.4D-01, 8.5D-01, -1.1D-14, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 152 0.415394 10 O pz 137 -0.284694 9 O pz - 60 0.272794 4 O px 75 -0.272794 5 O px - 107 0.256576 7 C pz 92 -0.175846 6 C pz - 155 0.154615 10 O pz 30 0.153594 2 C px - 45 -0.153594 3 C px + 152 -0.369704 10 O pz 137 0.366047 9 O pz + 75 0.264440 5 O px 60 -0.264440 4 O px + 107 -0.228355 7 C pz 92 0.226096 6 C pz - Vector 42 Occ=2.000000E+00 E=-4.045425E-01 Symmetry=e' - MO Center= 3.4E-01, 3.9E-01, -7.5E-15, r^2= 5.0E+00 + Vector 42 Occ=2.000000D+00 E=-4.045425D-01 Symmetry=e' + MO Center= -3.3D-01, 4.0D-01, 1.8D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.502814 1 Fe dxy 91 0.249913 6 C py - 90 0.247744 6 C px 135 -0.196677 9 O px - 136 -0.191796 9 O py 88 -0.178281 6 C s - 75 0.176159 5 O px 60 0.176159 4 O px - 105 0.168901 7 C px 61 0.165194 4 O py + 16 -0.371561 1 Fe dxy 105 -0.320401 7 C px + 150 0.261446 10 O px 60 -0.241247 4 O px + 75 -0.241247 5 O px 91 -0.206655 6 C py + 135 0.194787 9 O px 103 -0.170013 7 C s + 18 -0.169577 1 Fe dyy 15 0.169577 1 Fe dxx - Vector 43 Occ=2.000000E+00 E=-4.045425E-01 Symmetry=e' - MO Center= -3.4E-01, -3.9E-01, -8.9E-15, r^2= 5.0E+00 + Vector 43 Occ=2.000000D+00 E=-4.045425D-01 Symmetry=e' + MO Center= 3.3D-01, -4.0D-01, 3.5D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 -0.305663 8 C py 105 0.295433 7 C px - 15 -0.251407 1 Fe dxx 18 0.251407 1 Fe dyy - 166 0.220912 11 O py 150 -0.210842 10 O px - 76 -0.176159 5 O py 61 -0.176159 4 O py - 75 0.165194 5 O px 60 0.165194 4 O px + 16 0.339154 1 Fe dxy 121 0.329508 8 C py + 166 -0.265257 11 O py 61 0.241247 4 O py + 76 0.241247 5 O py 90 0.192794 6 C px + 136 -0.187166 9 O py 15 0.185781 1 Fe dxx + 18 -0.185781 1 Fe dyy 118 0.174219 8 C s - Vector 44 Occ=2.000000E+00 E=-3.901811E-01 Symmetry=a2" - MO Center= -2.3E-16, -4.1E-16, -9.2E-16, r^2= 5.9E+00 + Vector 44 Occ=2.000000D+00 E=-3.901811D-01 Symmetry=a2" + MO Center= 8.0D-15, 2.4D-15, -7.4D-15, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.300105 3 C pz 32 0.300105 2 C pz - 167 0.255590 11 O pz 152 0.255590 10 O pz - 137 0.255590 9 O pz 14 -0.232075 1 Fe pz - 62 -0.220846 4 O pz 77 -0.220846 5 O pz - 11 -0.173996 1 Fe pz 28 -0.172825 2 C s + 47 -0.300105 3 C pz 32 -0.300105 2 C pz + 137 -0.255590 9 O pz 167 -0.255590 11 O pz + 152 -0.255590 10 O pz 14 0.232075 1 Fe pz + 77 0.220846 5 O pz 62 0.220846 4 O pz + 11 0.173996 1 Fe pz 43 -0.172825 3 C s - Vector 45 Occ=2.000000E+00 E=-2.852512E-01 Symmetry=e" - MO Center= -1.2E-01, -7.0E-02, -1.9E-16, r^2= 2.5E+00 + Vector 45 Occ=2.000000D+00 E=-2.852512D-01 Symmetry=e" + MO Center= 1.3D-01, -5.0D-02, 1.2D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.102356 1 Fe dxz 19 0.836382 1 Fe dyz - 23 0.307559 1 Fe dxz 25 -0.233352 1 Fe dyz - 152 0.179578 10 O pz 75 0.157230 5 O px - 60 -0.157230 4 O px 167 -0.153219 11 O pz + 19 1.353007 1 Fe dyz 25 -0.377491 1 Fe dyz + 17 0.289993 1 Fe dxz 61 0.192981 4 O py + 76 -0.192981 5 O py 167 -0.172652 11 O pz + 137 0.162831 9 O pz - Vector 46 Occ=2.000000E+00 E=-2.852512E-01 Symmetry=e" - MO Center= 1.2E-01, 7.0E-02, 9.1E-16, r^2= 2.5E+00 + Vector 46 Occ=2.000000D+00 E=-2.852512D-01 Symmetry=e" + MO Center= -1.3D-01, 5.0D-02, 3.7D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.102356 1 Fe dyz 17 0.836382 1 Fe dxz - 25 -0.307559 1 Fe dyz 23 -0.233352 1 Fe dxz - 137 0.192141 9 O pz 61 0.157230 4 O py - 76 -0.157230 5 O py + 17 1.353007 1 Fe dxz 23 -0.377491 1 Fe dxz + 19 -0.289993 1 Fe dyz 152 -0.193691 10 O pz + 60 0.192981 4 O px 75 -0.192981 5 O px - Vector 47 Occ=2.000000E+00 E=-2.299856E-01 Symmetry=e' - MO Center= -5.9E-02, -3.9E-01, -3.9E-16, r^2= 2.8E+00 + Vector 47 Occ=2.000000D+00 E=-2.299856D-01 Symmetry=e' + MO Center= 3.3D-01, -2.1D-01, -3.4D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -1.131253 1 Fe dxy 12 -0.334096 1 Fe px - 165 0.242300 11 O px 18 -0.185338 1 Fe dyy - 15 0.185338 1 Fe dxx 151 0.177602 10 O py - 13 -0.169186 1 Fe py 120 -0.168024 8 C px + 16 0.751090 1 Fe dxy 18 0.461789 1 Fe dyy + 15 -0.461789 1 Fe dxx 12 0.372521 1 Fe px + 165 -0.219997 11 O px 136 0.173501 9 O py + 120 0.150004 8 C px - Vector 48 Occ=2.000000E+00 E=-2.299856E-01 Symmetry=e' - MO Center= 5.9E-02, 3.9E-01, -3.5E-16, r^2= 2.8E+00 + Vector 48 Occ=2.000000D+00 E=-2.299856D-01 Symmetry=e' + MO Center= -3.3D-01, 2.1D-01, 1.0D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.565627 1 Fe dxx 18 -0.565627 1 Fe dyy - 16 0.370677 1 Fe dxy 13 0.334096 1 Fe py - 135 0.186676 9 O px 12 -0.169186 1 Fe px - 151 -0.167519 10 O py 136 -0.151803 9 O py + 16 -0.923579 1 Fe dxy 18 0.375545 1 Fe dyy + 15 -0.375545 1 Fe dxx 13 -0.372521 1 Fe py + 151 0.236956 10 O py 106 -0.162628 7 C py + 135 -0.155810 9 O px - Vector 49 Occ=0.000000E+00 E=-9.094455E-02 Symmetry=e" - MO Center= -3.2E-01, 2.3E-01, 4.9E-16, r^2= 4.4E+00 + Vector 49 Occ=0.000000D+00 E=-9.094455D-02 Symmetry=e" + MO Center= -3.8D-01, 1.0D-01, -1.2D-17, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.977599 1 Fe dxz 107 -0.317329 7 C pz - 30 0.286889 2 C px 45 -0.286889 3 C px - 152 0.257310 10 O pz 60 -0.227735 4 O px - 75 0.227735 5 O px 110 -0.213594 7 C pz - 92 0.208663 6 C pz 155 0.183925 10 O pz + 17 0.947918 1 Fe dxz 107 -0.322537 7 C pz + 45 -0.278179 3 C px 30 0.278179 2 C px + 152 0.261534 10 O pz 19 -0.252150 1 Fe dyz + 60 -0.220820 4 O px 75 0.220820 5 O px + 110 -0.217100 7 C pz 155 0.186944 10 O pz - Vector 50 Occ=0.000000E+00 E=-9.094455E-02 Symmetry=e" - MO Center= 3.2E-01, -2.3E-01, 9.2E-18, r^2= 4.4E+00 + Vector 50 Occ=0.000000D+00 E=-9.094455D-02 Symmetry=e" + MO Center= 3.8D-01, -1.0D-01, 4.4D-14, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.977599 1 Fe dyz 122 -0.303682 8 C pz - 31 0.286889 2 C py 46 -0.286889 3 C py - 167 0.246244 11 O pz 92 0.245948 6 C pz - 76 0.227735 5 O py 61 -0.227735 4 O py - 125 -0.204408 8 C pz 137 -0.199430 9 O pz + 19 -0.947918 1 Fe dyz 122 0.279618 8 C pz + 92 -0.279033 6 C pz 31 -0.278179 2 C py + 46 0.278179 3 C py 17 -0.252150 1 Fe dxz + 167 -0.226732 11 O pz 137 0.226257 9 O pz + 61 0.220820 4 O py 76 -0.220820 5 O py - Vector 51 Occ=0.000000E+00 E=-8.108534E-02 Symmetry=e' - MO Center= -3.3E-02, -3.7E-02, 6.9E-17, r^2= 5.2E+00 + Vector 51 Occ=0.000000D+00 E=-8.108533D-02 Symmetry=e' + MO Center= -3.2D-02, 3.8D-02, 2.2D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 0.401642 8 C s 104 -0.388582 7 C s - 31 0.363848 2 C py 46 0.363848 3 C py - 45 -0.343598 3 C px 30 -0.343598 2 C px - 61 -0.241206 4 O py 76 -0.241206 5 O py - 49 0.233954 3 C py 34 0.233954 2 C py + 30 -0.499930 2 C px 45 -0.499930 3 C px + 104 -0.435060 7 C s 16 0.341895 1 Fe dxy + 89 0.337044 6 C s 60 0.331419 4 O px + 75 0.331419 5 O px 48 -0.321454 3 C px + 33 -0.321454 2 C px 78 0.257136 5 O px - Vector 52 Occ=0.000000E+00 E=-8.108534E-02 Symmetry=e' - MO Center= 3.3E-02, 3.7E-02, -1.1E-15, r^2= 5.2E+00 + Vector 52 Occ=0.000000D+00 E=-8.108533D-02 Symmetry=e' + MO Center= 3.2D-02, -3.8D-02, -4.8D-14, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -0.462803 1 Fe dxy 89 -0.456236 6 C s - 45 0.363848 3 C px 30 0.363848 2 C px - 31 0.343598 2 C py 46 0.343598 3 C py - 22 0.290093 1 Fe dxy 60 -0.241206 4 O px - 75 -0.241206 5 O px 104 0.239428 7 C s + 46 0.499930 3 C py 31 0.499930 2 C py + 119 0.445775 8 C s 76 -0.331419 5 O py + 61 -0.331419 4 O py 49 0.321454 3 C py + 34 0.321454 2 C py 16 -0.312201 1 Fe dxy + 89 -0.307771 6 C s 79 -0.257136 5 O py - Vector 53 Occ=0.000000E+00 E=-7.990362E-02 Symmetry=a1' - MO Center= 2.5E-14, 2.5E-14, 7.0E-15, r^2= 2.1E+00 + Vector 53 Occ=0.000000D+00 E=-7.990362D-02 Symmetry=a1' + MO Center= 8.4D-14, 3.6D-15, -4.9D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.861837 1 Fe dzz 18 -0.420907 1 Fe dyy - 15 -0.420907 1 Fe dxx 29 0.296681 2 C s - 44 0.296681 3 C s 119 -0.238966 8 C s - 104 -0.238966 7 C s 89 -0.238966 6 C s - 28 0.166558 2 C s 43 0.166558 3 C s + 15 -0.420907 1 Fe dxx 44 0.296681 3 C s + 29 0.296681 2 C s 89 -0.238966 6 C s + 119 -0.238966 8 C s 104 -0.238966 7 C s + 43 0.166558 3 C s 28 0.166558 2 C s - Vector 54 Occ=0.000000E+00 E=-7.582989E-02 Symmetry=a2" - MO Center= 3.3E-16, 5.3E-16, -7.4E-15, r^2= 5.6E+00 + Vector 54 Occ=0.000000D+00 E=-7.582989D-02 Symmetry=a2" + MO Center= 2.6D-15, 8.4D-15, 5.6D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.406411 6 C pz 107 0.406411 7 C pz - 122 0.406411 8 C pz 44 0.385298 3 C s - 29 -0.385298 2 C s 137 -0.279653 9 O pz - 167 -0.279653 11 O pz 152 -0.279653 10 O pz - 95 0.269247 6 C pz 125 0.269247 8 C pz + 92 -0.406411 6 C pz 107 -0.406411 7 C pz + 122 -0.406411 8 C pz 29 0.385298 2 C s + 44 -0.385298 3 C s 137 0.279653 9 O pz + 152 0.279653 10 O pz 167 0.279653 11 O pz + 95 -0.269247 6 C pz 110 -0.269247 7 C pz - Vector 55 Occ=0.000000E+00 E=-7.035677E-02 Symmetry=a2' - MO Center= 1.1E-14, 5.7E-15, -1.1E-30, r^2= 5.8E+00 + Vector 55 Occ=0.000000D+00 E=-7.035677D-02 Symmetry=a2' + MO Center= -8.9D-16, -2.8D-16, 4.7D-29, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 120 -0.426721 8 C px 106 0.426721 7 C py - 91 -0.312382 6 C py 90 0.312382 6 C px - 109 0.284254 7 C py 123 -0.284254 8 C px - 165 0.280770 11 O px 151 -0.280770 10 O py - 168 0.221845 11 O px 154 -0.221845 10 O py + 106 -0.426721 7 C py 120 0.426721 8 C px + 90 -0.312382 6 C px 91 0.312382 6 C py + 123 0.284254 8 C px 109 -0.284254 7 C py + 151 0.280770 10 O py 165 -0.280770 11 O px + 154 0.221845 10 O py 168 -0.221845 11 O px - Vector 56 Occ=0.000000E+00 E=-6.034456E-02 Symmetry=e' - MO Center= -8.1E-02, -6.2E-01, 3.6E-17, r^2= 4.1E+00 + Vector 56 Occ=0.000000D+00 E=-6.034456D-02 Symmetry=e' + MO Center= -4.5D-01, 4.4D-01, 4.6D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.911573 1 Fe dxy 120 -0.457385 8 C px - 165 0.317627 11 O px 106 -0.297427 7 C py - 123 -0.285217 8 C px 168 0.232323 11 O px - 89 0.206584 6 C s 151 0.202140 10 O py - 109 -0.191131 7 C py 104 -0.164175 7 C s + 16 -0.686766 1 Fe dxy 106 0.458347 7 C py + 18 0.337472 1 Fe dyy 15 -0.337472 1 Fe dxx + 151 -0.321428 10 O py 109 0.281791 7 C py + 91 0.271381 6 C py 154 -0.234993 10 O py + 90 -0.210319 6 C px 119 0.210284 8 C s - Vector 57 Occ=0.000000E+00 E=-6.034456E-02 Symmetry=e' - MO Center= 8.1E-02, 6.2E-01, 2.1E-17, r^2= 4.1E+00 + Vector 57 Occ=0.000000D+00 E=-6.034456D-02 Symmetry=e' + MO Center= 4.5D-01, -4.4D-01, -6.6D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -0.455786 1 Fe dxx 18 0.455786 1 Fe dyy - 106 0.363456 7 C py 91 0.339081 6 C py - 90 -0.311499 6 C px 16 -0.310211 1 Fe dxy - 151 -0.258122 10 O py 136 -0.242680 9 O py - 109 0.219290 7 C py 119 0.214058 8 C s + 16 -0.674943 1 Fe dxy 120 0.456500 8 C px + 18 -0.343383 1 Fe dyy 15 0.343383 1 Fe dxx + 165 -0.320258 11 O px 123 0.280495 8 C px + 90 0.275075 6 C px 168 -0.234133 11 O px + 91 -0.215063 6 C py 104 0.211265 7 C s - Vector 58 Occ=0.000000E+00 E=-3.556469E-02 Symmetry=e" - MO Center= -4.5E-01, -2.9E-01, -1.8E-16, r^2= 5.3E+00 + Vector 58 Occ=0.000000D+00 E=-3.556469D-02 Symmetry=e" + MO Center= -5.4D-01, -3.0D-02, -2.3D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 0.460439 7 C pz 122 -0.408049 8 C pz - 110 0.398734 7 C pz 125 -0.353365 8 C pz - 30 0.322736 2 C px 45 -0.322736 3 C px - 46 0.261675 3 C py 31 -0.261675 2 C py - 152 -0.261356 10 O pz 155 -0.244839 10 O pz + 107 -0.497780 7 C pz 110 -0.431071 7 C pz + 45 0.379219 3 C px 30 -0.379219 2 C px + 122 0.318082 8 C pz 152 0.282551 10 O pz + 125 0.275455 8 C pz 155 0.264695 10 O pz + 48 0.242656 3 C px 33 -0.242656 2 C px - Vector 59 Occ=0.000000E+00 E=-3.556469E-02 Symmetry=e" - MO Center= 4.5E-01, 2.9E-01, 9.5E-16, r^2= 5.3E+00 + Vector 59 Occ=0.000000D+00 E=-3.556469D-02 Symmetry=e" + MO Center= 5.4D-01, 3.0D-02, -4.4D-17, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.501422 6 C pz 95 0.434224 6 C pz - 31 -0.322736 2 C py 46 0.322736 3 C py - 122 -0.296082 8 C pz 137 -0.284618 9 O pz - 140 -0.266631 9 O pz 30 -0.261675 2 C px - 45 0.261675 3 C px 125 -0.256403 8 C pz + 92 -0.471038 6 C pz 95 -0.407913 6 C pz + 122 0.391142 8 C pz 31 0.379219 2 C py + 46 -0.379219 3 C py 125 0.338724 8 C pz + 137 0.267372 9 O pz 140 0.250475 9 O pz + 49 -0.242656 3 C py 34 0.242656 2 C py - Vector 60 Occ=0.000000E+00 E= 1.421392E-02 Symmetry=a1' - MO Center= 7.5E-15, 6.9E-15, -4.7E-17, r^2= 1.0E+01 + Vector 60 Occ=0.000000D+00 E= 1.421394D-02 Symmetry=a1' + MO Center= 4.2D-16, -1.5D-16, 2.6D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.102178 1 Fe s 4 -0.682569 1 Fe s - 24 -0.358948 1 Fe dyy 21 -0.358948 1 Fe dxx - 29 -0.332727 2 C s 44 -0.332727 3 C s + 5 3.102177 1 Fe s 4 -0.682568 1 Fe s + 21 -0.358948 1 Fe dxx 24 -0.358948 1 Fe dyy + 29 -0.332726 2 C s 44 -0.332726 3 C s 26 -0.243827 1 Fe dzz 89 -0.239706 6 C s - 119 -0.239706 8 C s 104 -0.239706 7 C s + 104 -0.239706 7 C s 119 -0.239706 8 C s - Vector 61 Occ=0.000000E+00 E= 1.071522E-01 Symmetry=a2" - MO Center= 9.5E-15, 4.1E-15, 6.1E-15, r^2= 1.0E+01 + Vector 61 Occ=0.000000D+00 E= 1.071522D-01 Symmetry=a2" + MO Center= 5.0D-16, 1.3D-15, 7.9D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 50 1.496952 3 C pz 35 1.496952 2 C pz - 74 0.992430 5 O s 59 -0.992430 4 O s - 14 0.699756 1 Fe pz 95 0.434523 6 C pz - 125 0.434523 8 C pz 110 0.434523 7 C pz - 29 -0.214122 2 C s 44 0.214122 3 C s + 35 -1.496952 2 C pz 50 -1.496952 3 C pz + 74 -0.992430 5 O s 59 0.992430 4 O s + 14 -0.699756 1 Fe pz 125 -0.434523 8 C pz + 110 -0.434523 7 C pz 95 -0.434523 6 C pz + 29 0.214123 2 C s 44 -0.214123 3 C s - Vector 62 Occ=0.000000E+00 E= 1.294605E-01 Symmetry=e' - MO Center= -1.1E-01, 9.7E-01, 9.5E-17, r^2= 9.4E+00 + Vector 62 Occ=0.000000D+00 E= 1.294605D-01 Symmetry=e' + MO Center= 9.7D-01, -1.2D-01, -1.5D-15, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 108 -1.281045 7 C px 134 1.194744 9 O s - 149 -1.096054 10 O s 93 -1.071230 6 C px - 94 -0.913477 6 C py 48 -0.414225 3 C px - 33 -0.414225 2 C px 89 -0.380901 6 C s - 104 0.349437 7 C s 123 -0.217476 8 C px + 124 1.283597 8 C py 134 -1.192879 9 O s + 164 1.098460 11 O s 94 1.070208 6 C py + 93 0.911399 6 C px 49 0.414690 3 C py + 34 0.414690 2 C py 89 0.380306 6 C s + 119 -0.350204 8 C s 109 0.218833 7 C py - Vector 63 Occ=0.000000E+00 E= 1.294605E-01 Symmetry=e' - MO Center= 1.1E-01, -9.7E-01, 8.4E-19, r^2= 9.4E+00 + Vector 63 Occ=0.000000D+00 E= 1.294605D-01 Symmetry=e' + MO Center= -9.7D-01, 1.2D-01, 3.1D-16, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 1.495691 8 C py 164 1.322593 11 O s - 108 -0.792340 7 C px 149 -0.746765 10 O s - 94 0.641937 6 C py 134 -0.575828 9 O s - 109 0.432122 7 C py 119 -0.421660 8 C s - 123 -0.420562 8 C px 34 0.414225 2 C py + 108 1.496259 7 C px 149 1.322905 10 O s + 124 -0.788199 8 C py 164 -0.743222 11 O s + 93 0.644884 6 C px 134 -0.579683 9 O s + 123 0.431495 8 C px 104 -0.421760 7 C s + 109 -0.419857 7 C py 33 0.414690 2 C px - Vector 64 Occ=0.000000E+00 E= 1.586349E-01 Symmetry=a1' - MO Center= 4.3E-13, 3.4E-13, -4.8E-14, r^2= 8.9E+00 + Vector 64 Occ=0.000000D+00 E= 1.586349D-01 Symmetry=a1' + MO Center= 1.4D-14, -2.8D-15, -2.9D-15, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.397000 1 Fe dzz 44 -1.702132 3 C s - 29 -1.702132 2 C s 119 1.314936 8 C s - 104 1.314936 7 C s 89 1.314936 6 C s - 24 -1.120439 1 Fe dyy 21 -1.120439 1 Fe dxx + 26 2.397000 1 Fe dzz 29 -1.702132 2 C s + 44 -1.702132 3 C s 104 1.314936 7 C s + 119 1.314936 8 C s 89 1.314936 6 C s + 24 -1.120440 1 Fe dyy 21 -1.120440 1 Fe dxx 50 -1.041609 3 C pz 35 1.041609 2 C pz - Vector 65 Occ=0.000000E+00 E= 2.022635E-01 Symmetry=e' - MO Center= 5.0E-01, 4.8E-01, -4.7E-15, r^2= 6.5E+00 + Vector 65 Occ=0.000000D+00 E= 2.022635D-01 Symmetry=e' + MO Center= 1.6D-01, -6.7D-01, 9.9D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 1.853570 7 C s 119 -1.826353 8 C s - 24 1.515613 1 Fe dyy 21 -1.515613 1 Fe dxx - 12 1.215855 1 Fe px 13 -1.185098 1 Fe py - 108 0.788588 7 C px 124 -0.775519 8 C py - 90 0.404851 6 C px 91 -0.404789 6 C py + 22 2.648770 1 Fe dxy 89 -1.856538 6 C s + 104 1.823233 7 C s 12 1.632926 1 Fe px + 108 0.826149 7 C px 24 0.737200 1 Fe dyy + 21 -0.737200 1 Fe dxx 93 0.663841 6 C px + 120 0.552958 8 C px 94 0.528966 6 C py - Vector 66 Occ=0.000000E+00 E= 2.022635E-01 Symmetry=e' - MO Center= -5.0E-01, -4.8E-01, 2.9E-17, r^2= 6.5E+00 + Vector 66 Occ=0.000000D+00 E= 2.022635D-01 Symmetry=e' + MO Center= -1.6D-01, 6.7D-01, 2.2D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -3.031227 1 Fe dxy 89 2.124604 6 C s - 13 -1.215855 1 Fe py 12 -1.185098 1 Fe px - 119 -1.085873 8 C s 104 -1.038731 7 C s - 94 -0.684294 6 C py 93 -0.680742 6 C px - 124 -0.520136 8 C py 108 -0.500099 7 C px + 119 -2.124517 8 C s 13 -1.632926 1 Fe py + 22 -1.474401 1 Fe dxy 21 -1.324385 1 Fe dxx + 24 1.324385 1 Fe dyy 104 1.091101 7 C s + 89 1.033416 6 C s 124 -0.931503 8 C py + 106 -0.475012 7 C py 12 0.465093 1 Fe px - Vector 67 Occ=0.000000E+00 E= 2.290398E-01 Symmetry=a1' - MO Center= 8.8E-13, 3.1E-13, 1.0E-14, r^2= 9.7E+00 + Vector 67 Occ=0.000000D+00 E= 2.290398D-01 Symmetry=a1' + MO Center= 1.1D-13, 1.4D-13, 3.6D-15, r^2= 9.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 -0.985604 6 C s 119 -0.985604 8 C s - 104 -0.985604 7 C s 124 0.919180 8 C py - 108 0.919180 7 C px 134 0.907358 9 O s - 164 0.907358 11 O s 149 0.907358 10 O s - 35 0.756509 2 C pz 50 -0.756509 3 C pz + 119 -0.985604 8 C s 104 -0.985604 7 C s + 89 -0.985604 6 C s 124 0.919180 8 C py + 108 0.919180 7 C px 164 0.907358 11 O s + 134 0.907358 9 O s 149 0.907358 10 O s + 35 0.756508 2 C pz 50 -0.756508 3 C pz - Vector 68 Occ=0.000000E+00 E= 2.432033E-01 Symmetry=e" - MO Center= -2.1E-01, 1.3E-01, 3.0E-15, r^2= 7.4E+00 + Vector 68 Occ=0.000000D+00 E= 2.432033D-01 Symmetry=e" + MO Center= 6.9D-02, -2.4D-01, -2.3D-15, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -5.619627 1 Fe dxz 110 -1.868800 7 C pz - 48 -1.407855 3 C px 33 1.407855 2 C px - 95 1.156855 6 C pz 125 0.711945 8 C pz - 25 0.707301 1 Fe dyz 17 -0.276155 1 Fe dxz - 107 0.274298 7 C pz 155 0.246188 10 O pz + 25 5.484292 1 Fe dyz 125 1.886290 8 C pz + 23 -1.415280 1 Fe dxz 34 -1.373950 2 C py + 49 1.373950 3 C py 95 -0.958254 6 C pz + 110 -0.928036 7 C pz 33 0.354563 2 C px + 48 -0.354563 3 C px 122 -0.276865 8 C pz - Vector 69 Occ=0.000000E+00 E= 2.432033E-01 Symmetry=e" - MO Center= 2.1E-01, -1.3E-01, 3.0E-15, r^2= 7.4E+00 + Vector 69 Occ=0.000000D+00 E= 2.432033D-01 Symmetry=e" + MO Center= -6.9D-02, 2.4D-01, 9.6D-16, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -5.619627 1 Fe dyz 125 -1.746863 8 C pz - 95 1.489994 6 C pz 34 1.407855 2 C py - 49 -1.407855 3 C py 23 -0.707301 1 Fe dxz - 19 -0.276155 1 Fe dyz 110 0.256869 7 C pz - 122 0.256401 8 C pz 170 0.230125 11 O pz + 23 -5.484292 1 Fe dxz 110 -1.642298 7 C pz + 95 1.624852 6 C pz 25 -1.415280 1 Fe dyz + 48 -1.373950 3 C px 33 1.373950 2 C px + 49 -0.354563 3 C py 34 0.354563 2 C py + 17 -0.269505 1 Fe dxz 107 0.241053 7 C pz - Vector 70 Occ=0.000000E+00 E= 2.633216E-01 Symmetry=a1' - MO Center= 6.4E-14, -1.4E-14, 9.5E-15, r^2= 9.3E+00 + Vector 70 Occ=0.000000D+00 E= 2.633216D-01 Symmetry=a1' + MO Center= 2.9D-14, -2.3D-14, -1.5D-14, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -5.449949 1 Fe s 26 2.496615 1 Fe dzz - 21 1.929138 1 Fe dxx 24 1.929138 1 Fe dyy - 4 0.500502 1 Fe s 3 -0.352018 1 Fe s - 44 -0.344930 3 C s 29 -0.344930 2 C s - 59 0.305707 4 O s 74 0.305707 5 O s + 5 5.449947 1 Fe s 26 -2.496618 1 Fe dzz + 24 -1.929136 1 Fe dyy 21 -1.929136 1 Fe dxx + 4 -0.500501 1 Fe s 3 0.352018 1 Fe s + 29 0.344933 2 C s 44 0.344933 3 C s + 74 -0.305708 5 O s 59 -0.305708 4 O s - Vector 71 Occ=0.000000E+00 E= 2.738216E-01 Symmetry=e" - MO Center= -1.2E-01, 7.0E-03, -1.5E-15, r^2= 6.5E+00 + Vector 71 Occ=0.000000D+00 E= 2.738216D-01 Symmetry=e" + MO Center= 7.2D-02, -9.5D-02, -1.2D-14, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -1.223634 1 Fe dyz 46 -0.500195 3 C py - 31 0.500195 2 C py 23 -0.464971 1 Fe dxz - 49 0.389691 3 C py 34 -0.389691 2 C py - 92 0.326373 6 C pz 122 -0.290176 8 C pz - 95 0.263830 6 C pz 125 -0.234569 8 C pz + 23 1.306043 1 Fe dxz 45 0.533882 3 C px + 30 -0.533882 2 C px 48 -0.415936 3 C px + 33 0.415936 2 C px 107 0.338609 7 C pz + 110 0.273721 7 C pz 92 -0.269425 6 C pz + 95 -0.217795 6 C pz 155 -0.199960 10 O pz - Vector 72 Occ=0.000000E+00 E= 2.738216E-01 Symmetry=e" - MO Center= 1.2E-01, -7.0E-03, -1.5E-15, r^2= 6.5E+00 + Vector 72 Occ=0.000000D+00 E= 2.738216D-01 Symmetry=e" + MO Center= -7.2D-02, 9.5D-02, 2.7D-16, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.223634 1 Fe dxz 45 -0.500195 3 C px - 30 0.500195 2 C px 25 0.464971 1 Fe dyz - 48 0.389691 3 C px 33 -0.389691 2 C px - 107 -0.355965 7 C pz 110 -0.287751 7 C pz - 155 0.210209 10 O pz 122 0.209330 8 C pz + 25 -1.306043 1 Fe dyz 31 0.533882 2 C py + 46 -0.533882 3 C py 34 -0.415936 2 C py + 49 0.415936 3 C py 122 -0.351048 8 C pz + 125 -0.283776 8 C pz 92 0.235439 6 C pz + 170 0.207306 11 O pz 95 0.190322 6 C pz - Vector 73 Occ=0.000000E+00 E= 3.091102E-01 Symmetry=a2" - MO Center= -1.2E-14, -1.4E-14, -3.0E-13, r^2= 1.1E+01 + Vector 73 Occ=0.000000D+00 E= 3.091102D-01 Symmetry=a2" + MO Center= 4.2D-15, 2.2D-16, 1.4D-13, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 2.341570 1 Fe pz 50 1.425371 3 C pz - 35 1.425371 2 C pz 74 0.804963 5 O s - 59 -0.804963 4 O s 125 -0.745669 8 C pz - 110 -0.745669 7 C pz 95 -0.745669 6 C pz - 29 -0.653825 2 C s 44 0.653825 3 C s + 14 -2.341570 1 Fe pz 35 -1.425371 2 C pz + 50 -1.425371 3 C pz 59 0.804963 4 O s + 74 -0.804963 5 O s 95 0.745669 6 C pz + 125 0.745669 8 C pz 110 0.745669 7 C pz + 44 -0.653824 3 C s 29 0.653824 2 C s - Vector 74 Occ=0.000000E+00 E= 3.115314E-01 Symmetry=e' - MO Center= 3.2E-01, 3.9E-01, 1.9E-15, r^2= 8.6E+00 + Vector 74 Occ=0.000000D+00 E= 3.115314D-01 Symmetry=e' + MO Center= 4.5D-01, -2.3D-01, 2.5D-15, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.861912 1 Fe dxy 12 -1.358660 1 Fe px - 13 -1.242104 1 Fe py 123 1.153759 8 C px - 109 1.128038 7 C py 134 0.937550 9 O s - 94 -0.916655 6 C py 93 -0.842410 6 C px - 89 -0.669234 6 C s 33 0.565294 2 C px + 22 -2.312351 1 Fe dxy 13 1.819097 1 Fe py + 93 1.200120 6 C px 109 -1.091389 7 C py + 124 0.977657 8 C py 164 0.858551 11 O s + 21 -0.845580 1 Fe dxx 24 0.845580 1 Fe dyy + 134 -0.757516 9 O s 34 -0.756866 2 C py - Vector 75 Occ=0.000000E+00 E= 3.115314E-01 Symmetry=e' - MO Center= -3.2E-01, -3.9E-01, 4.5E-15, r^2= 8.6E+00 + Vector 75 Occ=0.000000D+00 E= 3.115314D-01 Symmetry=e' + MO Center= -4.5D-01, 2.3D-01, 5.0D-15, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.430956 1 Fe dxx 24 -1.430956 1 Fe dyy - 13 -1.358660 1 Fe py 12 1.242104 1 Fe px - 124 -1.207250 8 C py 108 1.176940 7 C px - 93 -0.867754 6 C px 164 -0.832950 11 O s - 149 0.790933 10 O s 94 0.788920 6 C py + 12 1.819097 1 Fe px 22 -1.691161 1 Fe dxy + 94 1.189008 6 C py 108 1.163007 7 C px + 21 1.156175 1 Fe dxx 24 -1.156175 1 Fe dyy + 149 0.933036 10 O s 123 -0.906039 8 C px + 124 -0.763356 8 C py 33 -0.756866 2 C px - Vector 76 Occ=0.000000E+00 E= 3.406759E-01 Symmetry=a1' - MO Center= 5.8E-13, 1.7E-12, 3.4E-13, r^2= 1.2E+01 + Vector 76 Occ=0.000000D+00 E= 3.406759D-01 Symmetry=a1' + MO Center= 5.1D-14, 4.6D-14, -4.6D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 -4.728028 3 C s 29 -4.728028 2 C s - 26 4.252646 1 Fe dzz 5 1.552624 1 Fe s - 59 1.539002 4 O s 74 1.539002 5 O s - 24 -1.184141 1 Fe dyy 21 -1.184141 1 Fe dxx - 65 -0.908601 4 O pz 80 0.908601 5 O pz + 29 4.728027 2 C s 44 4.728027 3 C s + 26 -4.252645 1 Fe dzz 5 -1.552626 1 Fe s + 74 -1.539002 5 O s 59 -1.539002 4 O s + 24 1.184141 1 Fe dyy 21 1.184141 1 Fe dxx + 65 0.908600 4 O pz 80 -0.908600 5 O pz - Vector 77 Occ=0.000000E+00 E= 3.485330E-01 Symmetry=a2' - MO Center= 9.9E-13, 9.8E-13, -1.0E-26, r^2= 8.4E+00 + Vector 77 Occ=0.000000D+00 E= 3.485330D-01 Symmetry=a2' + MO Center= 1.7D-13, 1.9D-13, 7.5D-18, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 -0.811057 8 C px 109 0.811057 7 C py + 109 0.811057 7 C py 123 -0.811057 8 C px 94 -0.593735 6 C py 93 0.593735 6 C px 106 -0.417038 7 C py 120 0.417038 8 C px 90 -0.305293 6 C px 91 0.305293 6 C py 108 0.217322 7 C px 124 -0.217322 8 C py - Vector 78 Occ=0.000000E+00 E= 3.570499E-01 Symmetry=e' - MO Center= -4.5E-01, -5.1E-01, -2.9E-16, r^2= 7.3E+00 + Vector 78 Occ=0.000000D+00 E= 3.570499D-01 Symmetry=e' + MO Center= 2.6D-01, -6.3D-01, 3.9D-15, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -3.271377 1 Fe dxy 123 -1.810875 8 C px - 109 -1.754991 7 C py 12 1.121300 1 Fe px - 13 1.050963 1 Fe py 94 0.440608 6 C py - 48 0.385817 3 C px 33 0.385817 2 C px - 49 0.361616 3 C py 34 0.361616 2 C py + 22 2.727690 1 Fe dxy 123 1.963834 8 C px + 12 -1.506262 1 Fe px 94 -1.128093 6 C py + 109 1.009402 7 C py 21 -0.904549 1 Fe dxx + 24 0.904549 1 Fe dyy 124 0.561963 8 C py + 48 -0.518275 3 C px 33 -0.518275 2 C px - Vector 79 Occ=0.000000E+00 E= 3.570499E-01 Symmetry=e' - MO Center= 4.5E-01, 5.1E-01, -4.9E-15, r^2= 7.3E+00 + Vector 79 Occ=0.000000D+00 E= 3.570499D-01 Symmetry=e' + MO Center= -2.6D-01, 6.3D-01, 7.0D-16, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.635689 1 Fe dyy 21 1.635689 1 Fe dxx - 93 -1.458945 6 C px 94 1.433444 6 C py - 13 -1.121300 1 Fe py 12 1.050963 1 Fe px - 109 0.920676 7 C py 123 -0.805215 8 C px - 108 0.736654 7 C px 124 -0.724385 8 C py + 22 1.809098 1 Fe dxy 109 1.705505 7 C py + 13 -1.506262 1 Fe py 93 -1.423608 6 C px + 24 -1.363845 1 Fe dyy 21 1.363845 1 Fe dxx + 94 0.988080 6 C py 108 0.713888 7 C px + 49 -0.518275 3 C py 34 -0.518275 2 C py - Vector 80 Occ=0.000000E+00 E= 4.168269E-01 Symmetry=a2" - MO Center= 2.1E-15, 4.7E-15, -9.4E-15, r^2= 5.8E+00 + Vector 80 Occ=0.000000D+00 E= 4.168269D-01 Symmetry=a2" + MO Center= -7.5D-16, -1.7D-16, -6.1D-14, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.574597 1 Fe pz 44 3.432992 3 C s - 29 -3.432992 2 C s 50 1.789440 3 C pz - 35 1.789440 2 C pz 80 -0.566065 5 O pz - 65 -0.566065 4 O pz 77 -0.340187 5 O pz - 62 -0.340187 4 O pz 11 0.314537 1 Fe pz + 14 -4.574598 1 Fe pz 44 -3.432992 3 C s + 29 3.432992 2 C s 35 -1.789441 2 C pz + 50 -1.789441 3 C pz 80 0.566065 5 O pz + 65 0.566065 4 O pz 62 0.340187 4 O pz + 77 0.340187 5 O pz 11 -0.314537 1 Fe pz - Vector 81 Occ=0.000000E+00 E= 4.237929E-01 Symmetry=e' - MO Center= -8.6E-02, -8.4E-02, -5.1E-14, r^2= 7.6E+00 + Vector 81 Occ=0.000000D+00 E= 4.237929D-01 Symmetry=e' + MO Center= -8.9D-02, 8.0D-02, -1.7D-14, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 4.607174 7 C s 119 -4.587962 8 C s - 24 3.449258 1 Fe dyy 21 -3.449258 1 Fe dxx - 12 2.488659 1 Fe px 13 -2.470712 1 Fe py - 93 1.554237 6 C px 94 -1.547492 6 C py - 123 1.360688 8 C px 109 -1.348644 7 C py + 104 5.162484 7 C s 22 4.747365 1 Fe dxy + 89 -3.653376 6 C s 12 3.505601 1 Fe px + 21 -2.502632 1 Fe dxx 24 2.502632 1 Fe dyy + 123 2.128101 8 C px 93 1.766559 6 C px + 119 -1.509108 8 C s 108 1.370309 7 C px - Vector 82 Occ=0.000000E+00 E= 4.237929E-01 Symmetry=e' - MO Center= 8.6E-02, 8.4E-02, -1.3E-16, r^2= 7.6E+00 + Vector 82 Occ=0.000000D+00 E= 4.237929D-01 Symmetry=e' + MO Center= 8.9D-02, -8.0D-02, 3.6D-14, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 6.898517 1 Fe dxy 89 -5.308814 6 C s - 119 2.671045 8 C s 104 2.637769 7 C s - 13 2.488659 1 Fe py 12 2.470712 1 Fe px - 109 1.669042 7 C py 123 1.659237 8 C px - 124 1.131078 8 C py 108 1.125153 7 C px + 119 5.089839 8 C s 22 5.005265 1 Fe dxy + 89 -3.851845 6 C s 13 3.505601 1 Fe py + 24 -2.373682 1 Fe dyy 21 2.373682 1 Fe dxx + 109 2.139670 7 C py 94 1.743420 6 C py + 124 1.381879 8 C py 104 -1.237994 7 C s - Vector 83 Occ=0.000000E+00 E= 4.319691E-01 Symmetry=e" - MO Center= -3.2E-01, 1.5E-01, 2.1E-14, r^2= 9.1E+00 + Vector 83 Occ=0.000000D+00 E= 4.319691D-01 Symmetry=e" + MO Center= 7.7D-02, -3.4D-01, -4.4D-14, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -3.374237 1 Fe dxz 33 1.816977 2 C px - 48 -1.816977 3 C px 25 0.596046 1 Fe dyz - 110 0.483673 7 C pz 107 -0.440001 7 C pz - 34 -0.320962 2 C py 49 0.320962 3 C py - 95 -0.278352 6 C pz 60 -0.276243 4 O px + 25 3.291523 1 Fe dyz 49 1.772436 3 C py + 34 -1.772436 2 C py 23 -0.952171 1 Fe dxz + 48 -0.512730 3 C px 33 0.512730 2 C px + 125 -0.485412 8 C pz 122 0.441583 8 C pz + 76 -0.269472 5 O py 61 0.269472 4 O py - Vector 84 Occ=0.000000E+00 E= 4.319691E-01 Symmetry=e" - MO Center= 3.2E-01, -1.5E-01, 2.3E-14, r^2= 9.1E+00 + Vector 84 Occ=0.000000D+00 E= 4.319691D-01 Symmetry=e" + MO Center= -7.7D-02, 3.4D-01, 2.3D-14, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 3.374237 1 Fe dyz 34 -1.816977 2 C py - 49 1.816977 3 C py 23 0.596046 1 Fe dxz - 125 -0.439956 8 C pz 122 0.400231 8 C pz - 95 0.397790 6 C pz 92 -0.361873 6 C pz - 48 0.320962 3 C px 33 -0.320962 2 C px + 23 -3.291523 1 Fe dxz 33 1.772436 2 C px + 48 -1.772436 3 C px 25 -0.952171 1 Fe dyz + 34 0.512730 2 C py 49 -0.512730 3 C py + 95 -0.425184 6 C pz 110 0.415575 7 C pz + 92 0.386793 6 C pz 107 -0.378051 7 C pz - Vector 85 Occ=0.000000E+00 E= 4.679919E-01 Symmetry=a1' - MO Center= -5.8E-13, -6.8E-13, 6.7E-15, r^2= 1.1E+01 + Vector 85 Occ=0.000000D+00 E= 4.679919D-01 Symmetry=a1' + MO Center= -4.2D-14, -4.4D-14, -7.7D-16, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.474189 1 Fe s 4 -2.051003 1 Fe s - 26 -1.533957 1 Fe dzz 89 -1.198138 6 C s - 119 -1.198138 8 C s 104 -1.198138 7 C s + 5 3.474188 1 Fe s 4 -2.051001 1 Fe s + 26 -1.533956 1 Fe dzz 119 -1.198138 8 C s + 104 -1.198138 7 C s 89 -1.198138 6 C s 169 0.825769 11 O py 153 0.825769 10 O px 21 -0.645667 1 Fe dxx 24 -0.645667 1 Fe dyy - Vector 86 Occ=0.000000E+00 E= 4.950602E-01 Symmetry=e' - MO Center= 1.1E+00, -5.7E-01, 1.9E-15, r^2= 1.0E+01 + Vector 86 Occ=0.000000D+00 E= 4.950602D-01 Symmetry=e' + MO Center= -5.8D-01, -1.1D+00, 4.6D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 169 -0.943938 11 O py 139 -0.650189 9 O py - 22 -0.603735 1 Fe dxy 118 0.594036 8 C s - 138 -0.554967 9 O px 88 -0.524661 6 C s - 119 -0.375339 8 C s 89 0.331505 6 C s - 166 0.328451 11 O py 79 -0.256471 5 O py + 169 0.936517 11 O py 153 -0.780631 10 O px + 118 -0.603872 8 C s 103 0.509264 7 C s + 119 0.381554 8 C s 21 0.369764 1 Fe dxx + 24 -0.369764 1 Fe dyy 104 -0.321776 7 C s + 166 -0.311054 11 O py 168 -0.294508 11 O px - Vector 87 Occ=0.000000E+00 E= 4.950602E-01 Symmetry=e' - MO Center= -1.1E+00, 5.7E-01, 6.9E-16, r^2= 1.0E+01 + Vector 87 Occ=0.000000D+00 E= 4.950602D-01 Symmetry=e' + MO Center= 5.8D-01, 1.1D+00, 1.9D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 153 1.016473 10 O px 103 -0.645880 7 C s - 138 0.505120 9 O px 22 0.440747 1 Fe dxy - 104 0.408096 7 C s 169 -0.385371 11 O py - 88 0.383021 6 C s 139 0.374685 9 O py - 150 -0.347361 10 O px 24 0.301867 1 Fe dyy + 138 0.749871 9 O px 22 0.739528 1 Fe dxy + 139 0.726351 9 O py 153 0.655854 10 O px + 88 0.642669 6 C s 89 -0.406068 6 C s + 103 -0.403268 7 C s 169 0.403070 11 O py + 135 -0.262395 9 O px 134 -0.260455 9 O s - Vector 88 Occ=0.000000E+00 E= 5.008610E-01 Symmetry=a2" - MO Center= 2.0E-15, 3.8E-15, 3.7E-14, r^2= 1.3E+01 + Vector 88 Occ=0.000000D+00 E= 5.008610D-01 Symmetry=a2" + MO Center= -8.2D-16, -4.4D-16, -2.3D-14, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -1.277666 1 Fe pz 65 1.136777 4 O pz - 80 1.136777 5 O pz 29 0.987549 2 C s - 44 -0.987549 3 C s 35 -0.775395 2 C pz + 14 -1.277666 1 Fe pz 80 1.136777 5 O pz + 65 1.136777 4 O pz 44 -0.987549 3 C s + 29 0.987549 2 C s 35 -0.775395 2 C pz 50 -0.775395 3 C pz 43 -0.446839 3 C s - 28 0.446839 2 C s 59 -0.307398 4 O s + 28 0.446839 2 C s 74 0.307398 5 O s center of mass @@ -2325,9 +2315,9 @@ case t19 --- Default DFT (energy) moments of inertia (a.u.) ------------------ - 2255.012792094185 0.000000000000 0.000000000000 - 0.000000000000 2255.012792094185 0.000000000000 - 0.000000000000 0.000000000000 1950.260605202689 + 2255.012792094188 0.000000000000 0.000000000000 + 0.000000000000 2255.012792094188 0.000000000000 + 0.000000000000 0.000000000000 1950.260605202691 Multipole analysis of the density --------------------------------- @@ -2348,7 +2338,7 @@ case t19 --- Default DFT (energy) 2 0 0 2 -51.888955 -345.994664 -345.994664 640.100373 - Task times cpu: 102.1s wall: 103.1s + Task times cpu: 7.9s wall: 8.0s NWChem Input Module @@ -2356,8 +2346,8 @@ case t19 --- Default DFT (energy) perdew91 is a nonlocal functional; adding pw91lda local functional. - case t21 --- Default DFT (energy) with Becke '88 and Perdew '91 - --------------------------------------------------------------- + case t21 --- Default DFT (energy) with Becke '88 and Perdew '91 + --------------------------------------------------------------- NWChem DFT Module ----------------- @@ -2368,8 +2358,6 @@ case t19 --- Default DFT (energy) Caching 1-el integrals Rotation of axis - itol2e modified to match energy - convergence criterion. General Information ------------------- @@ -2388,15 +2376,15 @@ case t19 --- Default DFT (energy) A Charge density fitting basis will be used. CD basis - number of functions: 395 number of shells: 150 - Convergence on energy requested: 0.10E-05 - Convergence on density requested: 0.10E-04 - Convergence on gradient requested: 0.50E-03 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- - Becke 1988 Exchange Functional 1.00 - Perdew 1991 Correlation Functional 1.00 non-local - Perdew 1991 LDA Correlation Functional 1.00 local + Becke 1988 Exchange Functional 1.000 + Perdew 1991 Correlation Functional 1.000 non-local + Perdew 1991 LDA Correlation Functional 1.000 local Grid Information ---------------- @@ -2417,7 +2405,7 @@ case t19 --- Default DFT (energy) Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 0.10E-01 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -2429,15 +2417,11 @@ case t19 --- Default DFT (energy) Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 0.10E-09 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 0.10E-07 - Spatial weight screening/radius(au): 0.25E+02 - - - Read molecular orbitals from ./dft_feco5.movecs + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : @@ -2468,60 +2452,68 @@ case t20 --- DFT (energy) with Becke '88 and Perdew '86 51 e' 52 e' 53 a1' 54 a2" 55 a2' 56 e' 57 e' 58 e" + Time after variat. SCF: 17.0 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 12235520. - This is reduced with Schwarz screening to: 5362125. - Incore requires a per proc buffer size of: 5423101. - The minimum integral buffer size is: 14220. - Minimum dble words available (all nodes) is: 11505512 - This is reduced (for later use) to: 10393083 - Suggested buffer size is: 5423101 + Maximum number of 3-center 2e- integrals is: 12235520. + This is reduced with Schwarz screening to: 5362125. + Incore requires a per proc buffer size of: 1799667. + The minimum integral buffer size is: 113760 + Minimum dble words available (all nodes) is: 32753521 + This is reduced (for later use) to: 31966340 + Suggested buffer size is: 1799667 - 5.423 MW buffer allocated for incore 3-center + 1.800 MW buffer allocated for incore 3-center 2e- integral storage on stack. The percent of 3c 2e- integrals held in-core is: 100.00 - Time prior to 1st pass: 221.6 + Time prior to 1st pass: 17.2 - Grid_pts file = ./dft_feco5.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_feco5.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. records in file = 89054 + Max. records in memory = 18 Max. recs in file = 111194 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 7.08 7082938 - Stack Space remaining (MW): 0.00 0 + Heap Space remaining (MW): 16.15 16149015 + Stack Space remaining (MW): 14.58 14581915 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1830.5019680852 -2.63E+03 6.37E-04 2.13E-03 233.8 - d= 0,ls=0.0,diis 2 -1830.5020669298 -9.88E-05 5.25E-04 1.77E-03 243.8 - d= 0,ls=0.0,diis 3 -1830.5016552548 4.12E-04 6.55E-04 7.41E-03 253.8 - d= 0,ls=0.0,diis 4 -1830.5017634281 -1.08E-04 3.53E-04 6.13E-03 263.8 - d= 0,ls=0.0,diis 5 -1830.5021979864 -4.35E-04 6.60E-05 3.85E-04 273.8 - d= 0,ls=0.0,diis 6 -1830.5022347100 -3.67E-05 4.48E-06 6.67E-07 283.9 - d= 0,ls=0.0,diis 7 -1830.5022347181 -8.15E-09 2.44E-06 5.01E-07 294.0 + d= 0,ls=0.0,diis 1 -1830.5019681199 -2.63D+03 6.37D-04 2.13D-03 18.1 + d= 0,ls=0.0,diis 2 -1830.5020669646 -9.88D-05 5.25D-04 1.77D-03 18.9 + d= 0,ls=0.0,diis 3 -1830.5016552906 4.12D-04 6.55D-04 7.41D-03 19.7 + d= 0,ls=0.0,diis 4 -1830.5017634625 -1.08D-04 3.53D-04 6.13D-03 20.5 + d= 0,ls=0.0,diis 5 -1830.5021980212 -4.35D-04 6.60D-05 3.85D-04 21.3 + d= 0,ls=0.0,diis 6 -1830.5022347448 -3.67D-05 4.48D-06 6.67D-07 22.1 + d= 0,ls=0.0,diis 7 -1830.5022347529 -8.12D-09 2.44D-06 5.01D-07 22.8 - Total DFT energy = -1830.502234718101 - One electron energy = -4106.822734171415 - Coulomb energy = 1602.990315063828 - Exchange-Corr. energy = -125.165433704705 - Nuclear repulsion energy = 798.495618094190 + Total DFT energy = -1830.502234752903 + One electron energy = -4106.822733836872 + Coulomb energy = 1602.990314725581 + Exchange-Corr. energy = -125.165433735803 + Nuclear repulsion energy = 798.495618094190 - Numeric. integr. density = 95.999997448292 + Numeric. integr. density = 95.999997451255 - Total iterative time = 72.4s + Total iterative time = 5.6s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 20 Occ=2.000000E+00 E=-1.070999E+00 Symmetry=a1' - MO Center= 1.1E-18, -7.3E-19, 3.4E-16, r^2= 7.3E+00 + Vector 19 Occ=2.000000D+00 E=-2.135969D+00 Symmetry=e' + MO Center= -2.3D-03, 1.2D-04, 1.1D-20, r^2= 2.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.004307 1 Fe px 10 -0.384456 1 Fe py + 6 -0.378363 1 Fe px + + Vector 20 Occ=2.000000D+00 E=-1.070999D+00 Symmetry=a1' + MO Center= -2.1D-16, -1.6D-16, 4.0D-12, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.321622 4 O s 73 -0.321622 5 O s @@ -2530,647 +2522,644 @@ case t20 --- DFT (energy) with Becke '88 and Perdew '86 32 0.164064 2 C pz 47 -0.164064 3 C pz 57 0.150274 4 O s 72 0.150274 5 O s - Vector 21 Occ=2.000000E+00 E=-1.070835E+00 Symmetry=a2" - MO Center= -6.9E-19, -1.2E-19, -4.0E-16, r^2= 7.3E+00 + Vector 21 Occ=2.000000D+00 E=-1.070835D+00 Symmetry=a2" + MO Center= -8.1D-19, -4.3D-19, -4.0D-12, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.324940 5 O s 58 -0.324940 4 O s - 74 -0.194776 5 O s 59 0.194776 4 O s - 28 0.166998 2 C s 43 -0.166998 3 C s - 32 0.164545 2 C pz 47 0.164545 3 C pz - 72 -0.150424 5 O s 57 0.150424 4 O s + 73 -0.324940 5 O s 58 0.324940 4 O s + 74 0.194776 5 O s 59 -0.194776 4 O s + 43 0.166998 3 C s 28 -0.166998 2 C s + 47 -0.164545 3 C pz 32 -0.164545 2 C pz + 72 0.150424 5 O s 57 -0.150424 4 O s - Vector 22 Occ=2.000000E+00 E=-1.059599E+00 Symmetry=a1' - MO Center= -1.9E-10, -1.3E-10, 1.4E-16, r^2= 7.4E+00 + Vector 22 Occ=2.000000D+00 E=-1.059599D+00 Symmetry=a1' + MO Center= -2.1D-11, -2.8D-11, -2.2D-18, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 -0.264823 10 O s 163 -0.264823 11 O s - 133 -0.264823 9 O s 149 0.156178 10 O s - 164 0.156178 11 O s 134 0.156178 9 O s + 163 0.264823 11 O s 148 0.264823 10 O s + 133 0.264823 9 O s 164 -0.156178 11 O s + 149 -0.156178 10 O s 134 -0.156178 9 O s - Vector 23 Occ=2.000000E+00 E=-1.059552E+00 Symmetry=e' - MO Center= -8.8E-01, -9.9E-01, -3.5E-16, r^2= 5.7E+00 + Vector 23 Occ=2.000000D+00 E=-1.059552D+00 Symmetry=e' + MO Center= -7.6D-01, 1.1D+00, 1.9D-17, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 -0.328594 11 O s 148 0.318063 10 O s - 164 0.208977 11 O s 149 -0.202280 10 O s - 118 0.168595 8 C s 103 -0.163192 7 C s - 121 -0.161807 8 C py 105 0.156628 7 C px - 162 0.153342 11 O s + 148 0.350846 10 O s 133 -0.286350 9 O s + 149 -0.223129 10 O s 134 0.182111 9 O s + 103 -0.180012 7 C s 105 0.172668 7 C px + 147 -0.163726 10 O s 150 -0.151382 10 O px - Vector 24 Occ=2.000000E+00 E=-1.059552E+00 Symmetry=e' - MO Center= 8.8E-01, 9.9E-01, 2.4E-20, r^2= 5.7E+00 + Vector 24 Occ=2.000000D+00 E=-1.059552D+00 Symmetry=e' + MO Center= 7.6D-01, -1.1D+00, -5.1D-17, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 133 0.373347 9 O s 134 -0.237439 9 O s - 148 -0.195794 10 O s 88 -0.191557 6 C s - 163 -0.177553 11 O s 132 -0.174227 9 O s + 163 -0.367885 11 O s 133 0.239797 9 O s + 164 0.233966 11 O s 118 0.188755 8 C s + 121 -0.181075 8 C py 162 0.171678 11 O s + 166 0.158743 11 O py 134 -0.152505 9 O s - Vector 25 Occ=2.000000E+00 E=-5.712088E-01 Symmetry=a1' - MO Center= 3.1E-17, -1.2E-16, -7.4E-17, r^2= 4.8E+00 + Vector 25 Occ=2.000000D+00 E=-5.712088D-01 Symmetry=a1' + MO Center= 4.0D-15, -7.4D-16, 2.5D-15, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.262586 1 Fe s 28 0.221387 2 C s - 43 0.221387 3 C s 44 0.209059 3 C s - 29 0.209059 2 C s 74 -0.153056 5 O s + 43 0.221387 3 C s 29 0.209059 2 C s + 44 0.209059 3 C s 74 -0.153056 5 O s 59 -0.153056 4 O s - Vector 26 Occ=2.000000E+00 E=-5.295094E-01 Symmetry=a2" - MO Center= 2.7E-15, 1.1E-15, 1.4E-13, r^2= 8.1E+00 + Vector 26 Occ=2.000000D+00 E=-5.295094D-01 Symmetry=a2" + MO Center= -7.2D-17, -1.0D-16, -1.1D-14, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.316182 4 O pz 77 0.316182 5 O pz + 77 0.316182 5 O pz 62 0.316182 4 O pz 28 -0.270999 2 C s 43 0.270999 3 C s - 59 0.253398 4 O s 74 -0.253398 5 O s + 74 -0.253398 5 O s 59 0.253398 4 O s 58 -0.203182 4 O s 73 0.203182 5 O s - 29 -0.171307 2 C s 44 0.171307 3 C s + 44 0.171307 3 C s 29 -0.171307 2 C s - Vector 27 Occ=2.000000E+00 E=-5.200903E-01 Symmetry=e' - MO Center= 1.3E+00, -7.4E-03, -3.3E-18, r^2= 6.4E+00 + Vector 27 Occ=2.000000D+00 E=-5.200903D-01 Symmetry=e' + MO Center= 1.2D+00, 3.8D-01, 3.4D-18, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 -0.293636 6 C s 166 0.278773 11 O py - 118 0.253012 8 C s 134 0.248810 9 O s - 135 0.237534 9 O px 136 0.236605 9 O py - 133 -0.215349 9 O s 164 -0.214388 11 O s - 163 0.185557 11 O s 16 0.180984 1 Fe dxy + 88 -0.308874 6 C s 134 0.261722 9 O s + 135 0.249662 9 O px 136 0.249082 9 O py + 166 0.243090 11 O py 133 -0.226525 9 O s + 118 0.220704 8 C s 16 0.190376 1 Fe dxy + 164 -0.187011 11 O s 89 -0.164352 6 C s - Vector 28 Occ=2.000000E+00 E=-5.200903E-01 Symmetry=e' - MO Center= -1.3E+00, 7.4E-03, -5.0E-16, r^2= 6.4E+00 + Vector 28 Occ=2.000000D+00 E=-5.200903D-01 Symmetry=e' + MO Center= -1.2D+00, -3.8D-01, 1.8D-16, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 -0.348131 10 O px 103 -0.315607 7 C s - 149 0.267427 10 O s 148 -0.231463 10 O s - 166 0.213188 11 O py 118 0.192985 8 C s - 104 -0.167934 7 C s 164 -0.163524 11 O s + 150 -0.337327 10 O px 103 -0.305752 7 C s + 149 0.259076 10 O s 166 0.253121 11 O py + 118 0.229233 8 C s 148 -0.224235 10 O s + 164 -0.194239 11 O s 163 0.168118 11 O s + 104 -0.162690 7 C s - Vector 29 Occ=2.000000E+00 E=-5.163486E-01 Symmetry=a1' - MO Center= 3.7E-13, -1.5E-13, -1.3E-13, r^2= 8.5E+00 + Vector 29 Occ=2.000000D+00 E=-5.163486D-01 Symmetry=a1' + MO Center= -4.1D-14, 2.3D-14, 8.5D-15, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 -0.237547 5 O pz 62 0.237547 4 O pz - 166 0.196070 11 O py 150 0.196070 10 O px - 44 -0.179261 3 C s 29 -0.179261 2 C s - 74 0.178179 5 O s 59 0.178179 4 O s - 118 0.167518 8 C s 88 0.167518 6 C s + 62 0.237547 4 O pz 77 -0.237547 5 O pz + 150 0.196070 10 O px 166 0.196070 11 O py + 29 -0.179261 2 C s 44 -0.179261 3 C s + 59 0.178179 4 O s 74 0.178179 5 O s + 103 0.167518 7 C s 88 0.167518 6 C s - Vector 30 Occ=2.000000E+00 E=-4.639116E-01 Symmetry=a1' - MO Center= -9.9E-14, -1.2E-13, -1.6E-14, r^2= 7.8E+00 + Vector 30 Occ=2.000000D+00 E=-4.639116D-01 Symmetry=a1' + MO Center= -2.8D-15, -2.0D-15, 7.4D-15, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.309922 5 O pz 62 -0.309922 4 O pz - 47 -0.256439 3 C pz 32 0.256439 2 C pz + 62 -0.309922 4 O pz 77 0.309922 5 O pz + 32 0.256439 2 C pz 47 -0.256439 3 C pz 166 0.202003 11 O py 150 0.202003 10 O px 3 -0.190345 1 Fe s 74 -0.151066 5 O s 59 -0.151066 4 O s - Vector 31 Occ=2.000000E+00 E=-4.475829E-01 Symmetry=e" - MO Center= -1.1E-01, -3.7E-01, 1.8E-15, r^2= 6.6E+00 + Vector 31 Occ=2.000000D+00 E=-4.475829D-01 Symmetry=e" + MO Center= 1.6D-01, -3.5D-01, -2.3D-13, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 -0.278173 4 O py 76 0.278173 5 O py - 19 0.264072 1 Fe dyz 167 0.242636 11 O pz - 31 -0.217457 2 C py 46 0.217457 3 C py - 122 0.202192 8 C pz 152 -0.181856 10 O pz - 60 0.167616 4 O px 75 -0.167616 5 O px + 76 0.319429 5 O py 61 -0.319429 4 O py + 19 0.303236 1 Fe dyz 167 0.251693 11 O pz + 46 0.249708 3 C py 31 -0.249708 2 C py + 122 0.209740 8 C pz - Vector 32 Occ=2.000000E+00 E=-4.475829E-01 Symmetry=e" - MO Center= 1.1E-01, 3.7E-01, -1.1E-13, r^2= 6.6E+00 + Vector 32 Occ=2.000000D+00 E=-4.475829D-01 Symmetry=e" + MO Center= -1.6D-01, 3.5D-01, 1.1D-14, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 -0.278173 5 O px 60 0.278173 4 O px - 17 -0.264072 1 Fe dxz 137 0.245080 9 O pz - 45 -0.217457 3 C px 30 0.217457 2 C px - 92 0.204229 6 C pz 152 -0.175178 10 O pz - 61 0.167616 4 O py 76 -0.167616 5 O py + 60 0.319429 4 O px 75 -0.319429 5 O px + 17 -0.303236 1 Fe dxz 30 0.249708 2 C px + 45 -0.249708 3 C px 152 -0.228086 10 O pz + 137 0.207860 9 O pz 107 -0.190067 7 C pz + 92 0.173212 6 C pz - Vector 33 Occ=2.000000E+00 E=-4.399385E-01 Symmetry=e' - MO Center= 1.4E-01, 1.2E-01, 7.0E-14, r^2= 7.2E+00 + Vector 33 Occ=2.000000D+00 E=-4.399385D-01 Symmetry=e' + MO Center= 1.6D-01, -9.0D-02, 2.2D-13, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.269454 4 O py 76 0.269454 5 O py - 60 0.251277 4 O px 75 0.251277 5 O px - 31 0.193074 2 C py 46 0.193074 3 C py - 30 0.180049 2 C px 45 0.180049 3 C px + 61 -0.364931 4 O py 76 -0.364931 5 O py + 31 -0.261486 2 C py 46 -0.261486 3 C py + 166 -0.183422 11 O py 121 0.150161 8 C py - Vector 34 Occ=2.000000E+00 E=-4.399385E-01 Symmetry=e' - MO Center= -1.4E-01, -1.2E-01, 4.0E-14, r^2= 7.2E+00 + Vector 34 Occ=2.000000D+00 E=-4.399385D-01 Symmetry=e' + MO Center= -1.6D-01, 9.0D-02, -1.5D-14, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.269454 4 O px 75 0.269454 5 O px - 76 -0.251277 5 O py 61 -0.251277 4 O py - 30 0.193074 2 C px 45 0.193074 3 C px - 46 -0.180049 3 C py 31 -0.180049 2 C py - 150 0.158535 10 O px 105 -0.156913 7 C px + 75 -0.364931 5 O px 60 -0.364931 4 O px + 45 -0.261486 3 C px 30 -0.261486 2 C px + 150 -0.191537 10 O px 105 0.166333 7 C px - Vector 35 Occ=2.000000E+00 E=-4.389616E-01 Symmetry=a2" - MO Center= 1.8E-13, 1.1E-13, 3.8E-15, r^2= 6.9E+00 + Vector 35 Occ=2.000000D+00 E=-4.389616D-01 Symmetry=a2" + MO Center= 3.8D-14, -2.3D-13, -1.5D-15, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 137 0.264660 9 O pz 167 0.264660 11 O pz - 152 0.264660 10 O pz 62 0.218007 4 O pz - 77 0.218007 5 O pz 32 -0.207049 2 C pz - 47 -0.207049 3 C pz 92 0.203153 6 C pz - 122 0.203153 8 C pz 107 0.203153 7 C pz + 167 0.264660 11 O pz 152 0.264660 10 O pz + 137 0.264660 9 O pz 77 0.218007 5 O pz + 62 0.218007 4 O pz 32 -0.207049 2 C pz + 47 -0.207049 3 C pz 122 0.203153 8 C pz + 107 0.203153 7 C pz 92 0.203153 6 C pz - Vector 36 Occ=2.000000E+00 E=-4.244218E-01 Symmetry=e' - MO Center= -8.1E-01, -7.6E-01, -3.0E-15, r^2= 6.0E+00 + Vector 36 Occ=2.000000D+00 E=-4.244218D-01 Symmetry=e' + MO Center= 8.2D-01, 7.4D-01, -2.1D-15, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 151 0.411486 10 O py 165 0.403665 11 O px - 16 0.280893 1 Fe dxy 106 0.266210 7 C py - 120 0.259582 8 C px 154 0.153946 10 O py - 168 0.150949 11 O px + 136 0.337330 9 O py 135 -0.334431 9 O px + 90 -0.234059 6 C px 91 0.230629 6 C py + 165 -0.222468 11 O px 151 0.201176 10 O py + 120 -0.186371 8 C px 106 0.172637 7 C py - Vector 37 Occ=2.000000E+00 E=-4.244218E-01 Symmetry=e' - MO Center= 8.1E-01, 7.6E-01, 5.3E-17, r^2= 6.0E+00 + Vector 37 Occ=2.000000D+00 E=-4.244218D-01 Symmetry=e' + MO Center= -8.2D-01, -7.4D-01, 2.8D-15, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 136 0.336962 9 O py 135 -0.334913 9 O px - 90 -0.233595 6 C px 91 0.231171 6 C py - 165 -0.219381 11 O px 151 0.204335 10 O py - 120 -0.184387 8 C px 106 0.174682 7 C py + 151 -0.413039 10 O py 165 -0.401972 11 O px + 16 -0.280845 1 Fe dxy 106 -0.267540 7 C py + 120 -0.258161 8 C px 154 -0.154542 10 O py + 168 -0.150301 11 O px - Vector 38 Occ=2.000000E+00 E=-4.175923E-01 Symmetry=a2' - MO Center= -2.4E-14, -3.3E-14, 1.2E-17, r^2= 7.8E+00 + Vector 38 Occ=2.000000D+00 E=-4.175923D-01 Symmetry=a2' + MO Center= 9.4D-14, 9.9D-14, 8.7D-30, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 -0.352184 10 O py 165 0.352184 11 O px - 135 -0.257817 9 O px 136 0.257817 9 O py - 120 0.224393 8 C px 106 -0.224393 7 C py - 91 0.164267 6 C py 90 -0.164267 6 C px + 136 0.257817 9 O py 135 -0.257817 9 O px + 106 -0.224393 7 C py 120 0.224393 8 C px + 90 -0.164267 6 C px 91 0.164267 6 C py - Vector 39 Occ=2.000000E+00 E=-4.174178E-01 Symmetry=a1' - MO Center= -2.0E-13, -2.3E-13, 1.7E-15, r^2= 3.7E+00 + Vector 39 Occ=2.000000D+00 E=-4.174178D-01 Symmetry=a1' + MO Center= 3.1D-15, 1.1D-14, -3.1D-15, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.481476 1 Fe dzz 18 -0.242865 1 Fe dyy - 15 -0.242865 1 Fe dxx 121 0.216905 8 C py - 105 0.216905 7 C px 32 0.192840 2 C pz - 47 -0.192840 3 C pz 150 -0.179885 10 O px + 20 0.481476 1 Fe dzz 15 -0.242865 1 Fe dxx + 18 -0.242865 1 Fe dyy 105 0.216905 7 C px + 121 0.216905 8 C py 47 -0.192840 3 C pz + 32 0.192840 2 C pz 150 -0.179885 10 O px 166 -0.179885 11 O py 90 -0.158786 6 C px - Vector 40 Occ=2.000000E+00 E=-4.170093E-01 Symmetry=e" - MO Center= 6.9E-02, 8.8E-01, 1.8E-14, r^2= 7.2E+00 + Vector 40 Occ=2.000000D+00 E=-4.170093D-01 Symmetry=e" + MO Center= -8.2D-01, 3.3D-01, 1.2D-14, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 137 0.399548 9 O pz 152 -0.327542 10 O pz - 60 -0.247996 4 O px 75 0.247996 5 O px - 92 0.247351 6 C pz 107 -0.202774 7 C pz + 152 0.425124 10 O pz 60 0.267559 4 O px + 75 -0.267559 5 O px 107 0.263185 7 C pz + 137 -0.235058 9 O pz 167 -0.190066 11 O pz + 155 0.157153 10 O pz 30 0.150860 2 C px + 45 -0.150860 3 C px - Vector 41 Occ=2.000000E+00 E=-4.170093E-01 Symmetry=e" - MO Center= -6.9E-02, -8.8E-01, -1.2E-16, r^2= 7.2E+00 + Vector 41 Occ=2.000000D+00 E=-4.170093D-01 Symmetry=e" + MO Center= 8.2D-01, -3.3D-01, 3.6D-15, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 167 0.419786 11 O pz 152 -0.272252 10 O pz - 122 0.259880 8 C pz 76 -0.247996 5 O py - 61 0.247996 4 O py 107 -0.168545 7 C pz - 170 0.155180 11 O pz + 167 -0.381156 11 O pz 137 0.355180 9 O pz + 61 -0.267559 4 O py 76 0.267559 5 O py + 122 -0.235965 8 C pz 92 0.219884 6 C pz + 31 -0.150860 2 C py 46 0.150860 3 C py - Vector 42 Occ=2.000000E+00 E=-4.004554E-01 Symmetry=e' - MO Center= 3.8E-01, 3.6E-01, -1.7E-14, r^2= 5.0E+00 + Vector 42 Occ=2.000000D+00 E=-4.004554D-01 Symmetry=e' + MO Center= -5.0D-01, 1.5D-01, 1.2D-14, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -0.504426 1 Fe dxy 90 -0.250226 6 C px - 91 -0.249048 6 C py 136 0.196389 9 O py - 135 0.193725 9 O px 88 0.178633 6 C s - 76 -0.173001 5 O py 61 -0.173001 4 O py - 75 -0.166954 5 O px 60 -0.166954 4 O px + 105 -0.340915 7 C px 150 0.266773 10 O px + 16 -0.256912 1 Fe dxy 60 -0.232882 4 O px + 75 -0.232882 5 O px 18 -0.217096 1 Fe dyy + 15 0.217096 1 Fe dxx 103 -0.178651 7 C s + 121 0.177929 8 C py 135 0.163802 9 O px - Vector 43 Occ=2.000000E+00 E=-4.004554E-01 Symmetry=e' - MO Center= -3.8E-01, -3.6E-01, -2.2E-15, r^2= 5.0E+00 + Vector 43 Occ=2.000000D+00 E=-4.004554D-01 Symmetry=e' + MO Center= 5.0D-01, -1.5D-01, -2.6D-15, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 0.304232 7 C px 121 -0.298540 8 C py - 15 -0.252213 1 Fe dxx 18 0.252213 1 Fe dyy - 150 -0.219842 10 O px 166 0.214258 11 O py - 75 0.173001 5 O px 60 0.173001 4 O px - 61 -0.166954 4 O py 76 -0.166954 5 O py + 16 -0.434192 1 Fe dxy 121 -0.291227 8 C py + 166 0.245655 11 O py 76 -0.232882 5 O py + 61 -0.232882 4 O py 90 -0.231749 6 C px + 136 0.206037 9 O py 91 -0.198008 6 C py + 118 -0.155672 8 C s 88 0.153761 6 C s - Vector 44 Occ=2.000000E+00 E=-3.862103E-01 Symmetry=a2" - MO Center= -4.7E-15, -1.4E-15, -2.4E-15, r^2= 5.9E+00 + Vector 44 Occ=2.000000D+00 E=-3.862103D-01 Symmetry=a2" + MO Center= 2.7D-16, -7.1D-15, -4.4D-16, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 -0.300538 3 C pz 32 -0.300538 2 C pz - 152 -0.255370 10 O pz 167 -0.255370 11 O pz - 137 -0.255370 9 O pz 14 0.234710 1 Fe pz - 77 0.221499 5 O pz 62 0.221499 4 O pz - 11 0.174347 1 Fe pz 28 0.172837 2 C s + 47 0.300538 3 C pz 32 0.300538 2 C pz + 167 0.255370 11 O pz 152 0.255370 10 O pz + 137 0.255370 9 O pz 14 -0.234710 1 Fe pz + 77 -0.221499 5 O pz 62 -0.221499 4 O pz + 11 -0.174347 1 Fe pz 28 -0.172837 2 C s - Vector 45 Occ=2.000000E+00 E=-2.811404E-01 Symmetry=e" - MO Center= 1.3E-01, 6.6E-02, 5.3E-15, r^2= 2.5E+00 + Vector 45 Occ=2.000000D+00 E=-2.811404D-01 Symmetry=e" + MO Center= 2.0D-02, -1.4D-01, -2.1D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.114711 1 Fe dyz 17 0.819373 1 Fe dxz - 25 -0.308790 1 Fe dyz 23 -0.226977 1 Fe dxz - 137 0.191987 9 O pz 61 0.159230 4 O py - 76 -0.159230 5 O py + 19 1.312650 1 Fe dyz 17 -0.436922 1 Fe dxz + 25 -0.363622 1 Fe dyz 167 -0.193868 11 O pz + 76 -0.187505 5 O py 61 0.187505 4 O py - Vector 46 Occ=2.000000E+00 E=-2.811404E-01 Symmetry=e" - MO Center= -1.3E-01, -6.6E-02, 8.7E-17, r^2= 2.5E+00 + Vector 46 Occ=2.000000D+00 E=-2.811404D-01 Symmetry=e" + MO Center= -2.0D-02, 1.4D-01, -3.1D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.114711 1 Fe dxz 19 0.819373 1 Fe dyz - 23 0.308790 1 Fe dxz 25 -0.226977 1 Fe dyz - 152 0.180924 10 O pz 75 0.159230 5 O px - 60 -0.159230 4 O px 167 -0.151607 11 O pz + 17 1.312650 1 Fe dxz 19 0.436922 1 Fe dyz + 23 -0.363622 1 Fe dxz 75 -0.187505 5 O px + 60 0.187505 4 O px 137 0.173671 9 O pz + 152 -0.162118 10 O pz - Vector 47 Occ=2.000000E+00 E=-2.257909E-01 Symmetry=e' - MO Center= -1.8E-01, -3.4E-01, -5.1E-15, r^2= 2.8E+00 + Vector 47 Occ=2.000000D+00 E=-2.257909D-01 Symmetry=e' + MO Center= -1.6D-01, 3.5D-01, -1.7D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.177674 1 Fe dxy 12 0.306578 1 Fe px - 165 -0.234174 11 O px 13 0.226314 1 Fe py - 151 -0.203182 10 O py 120 0.164091 8 C px + 16 0.680590 1 Fe dxy 18 -0.488666 1 Fe dyy + 15 0.488666 1 Fe dxx 13 0.375101 1 Fe py + 151 -0.211755 10 O py 135 0.178262 9 O px - Vector 48 Occ=2.000000E+00 E=-2.257909E-01 Symmetry=e' - MO Center= 1.8E-01, 3.4E-01, 1.2E-16, r^2= 2.8E+00 + Vector 48 Occ=2.000000D+00 E=-2.257909D-01 Symmetry=e' + MO Center= 1.6D-01, -3.5D-01, -1.7D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.588837 1 Fe dxx 18 -0.588837 1 Fe dyy - 13 0.306578 1 Fe py 12 -0.226314 1 Fe px - 135 0.184622 9 O px 16 0.177380 1 Fe dxy - 136 -0.167964 9 O py + 16 0.977332 1 Fe dxy 12 0.375101 1 Fe px + 15 -0.340295 1 Fe dxx 18 0.340295 1 Fe dyy + 165 -0.240933 11 O px 120 0.166704 8 C px - Vector 49 Occ=0.000000E+00 E=-8.664851E-02 Symmetry=e" - MO Center= -3.7E-01, 1.5E-01, -1.6E-16, r^2= 4.4E+00 + Vector 49 Occ=0.000000D+00 E=-8.664850D-02 Symmetry=e" + MO Center= -3.7D-01, -1.5D-01, 1.4D-16, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.960762 1 Fe dxz 107 0.324533 7 C pz - 45 0.283985 3 C px 30 -0.283985 2 C px - 152 -0.261012 10 O pz 75 -0.223551 5 O px - 60 0.223551 4 O px 110 0.212855 7 C pz - 19 0.201039 1 Fe dyz 155 -0.185241 10 O pz + 17 -0.814419 1 Fe dxz 19 0.547906 1 Fe dyz + 107 0.307453 7 C pz 152 -0.247275 10 O pz + 122 -0.245049 8 C pz 30 -0.240729 2 C px + 45 0.240729 3 C px 110 0.201652 7 C pz + 167 0.197085 11 O pz 75 -0.189500 5 O px - Vector 50 Occ=0.000000E+00 E=-8.664851E-02 Symmetry=e" - MO Center= 3.7E-01, -1.5E-01, -3.6E-16, r^2= 4.4E+00 + Vector 50 Occ=0.000000D+00 E=-8.664850D-02 Symmetry=e" + MO Center= 3.7D-01, 1.5D-01, -4.7D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.960762 1 Fe dyz 122 0.290073 8 C pz - 46 0.283985 3 C py 31 -0.283985 2 C py - 92 -0.272034 6 C pz 167 -0.233297 11 O pz - 76 -0.223551 5 O py 61 0.223551 4 O py - 137 0.218789 9 O pz 17 -0.201039 1 Fe dxz + 19 -0.814419 1 Fe dyz 17 -0.547906 1 Fe dxz + 92 -0.318987 6 C pz 137 0.256551 9 O pz + 46 0.240729 3 C py 31 -0.240729 2 C py + 122 0.213537 8 C pz 95 -0.209217 6 C pz + 76 -0.189500 5 O py 61 0.189500 4 O py - Vector 51 Occ=0.000000E+00 E=-7.721699E-02 Symmetry=e' - MO Center= -3.7E-02, -3.1E-02, -4.0E-16, r^2= 5.2E+00 + Vector 51 Occ=0.000000D+00 E=-7.721699D-02 Symmetry=e' + MO Center= -4.6D-02, 1.6D-02, -1.2D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 0.404233 7 C s 119 -0.386137 8 C s - 30 0.369322 2 C px 45 0.369322 3 C px - 46 -0.341147 3 C py 31 -0.341147 2 C py - 75 -0.244080 5 O px 60 -0.244080 4 O px - 33 0.232428 2 C px 48 0.232428 3 C px + 30 -0.489802 2 C px 45 -0.489802 3 C px + 104 -0.456412 7 C s 75 0.323704 5 O px + 60 0.323704 4 O px 48 -0.308251 3 C px + 33 -0.308251 2 C px 78 0.248657 5 O px + 63 0.248657 4 O px 16 0.242243 1 Fe dxy - Vector 52 Occ=0.000000E+00 E=-7.721699E-02 Symmetry=e' - MO Center= 3.7E-02, 3.1E-02, -1.3E-16, r^2= 5.2E+00 + Vector 52 Occ=0.000000D+00 E=-7.721699D-02 Symmetry=e' + MO Center= 4.6D-02, -1.6D-02, 5.0D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -0.457317 1 Fe dxy 89 -0.456320 6 C s - 31 0.369322 2 C py 46 0.369322 3 C py - 30 0.341147 2 C px 45 0.341147 3 C px - 22 0.290499 1 Fe dxy 76 -0.244080 5 O py - 61 -0.244080 4 O py 119 0.243832 8 C s + 31 0.489802 2 C py 46 0.489802 3 C py + 119 0.403064 8 C s 16 -0.388312 1 Fe dxy + 89 -0.387465 6 C s 61 -0.323704 4 O py + 76 -0.323704 5 O py 34 0.308251 2 C py + 49 0.308251 3 C py 64 -0.248657 4 O py - Vector 53 Occ=0.000000E+00 E=-7.565505E-02 Symmetry=a1' - MO Center= -2.1E-15, -1.7E-15, 7.0E-17, r^2= 2.1E+00 + Vector 53 Occ=0.000000D+00 E=-7.565505D-02 Symmetry=a1' + MO Center= 1.5D-15, -3.2D-16, -5.1D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.862789 1 Fe dzz 15 -0.421142 1 Fe dxx - 18 -0.421142 1 Fe dyy 29 0.304144 2 C s - 44 0.304144 3 C s 104 -0.240362 7 C s - 119 -0.240362 8 C s 89 -0.240362 6 C s - 28 0.166913 2 C s 43 0.166913 3 C s + 20 -0.862789 1 Fe dzz 15 0.421142 1 Fe dxx + 18 0.421142 1 Fe dyy 44 -0.304143 3 C s + 29 -0.304143 2 C s 89 0.240362 6 C s + 119 0.240362 8 C s 104 0.240362 7 C s + 43 -0.166913 3 C s 28 -0.166913 2 C s - Vector 54 Occ=0.000000E+00 E=-7.182123E-02 Symmetry=a2" - MO Center= 1.0E-15, 1.2E-15, -1.7E-16, r^2= 5.6E+00 + Vector 54 Occ=0.000000D+00 E=-7.182123D-02 Symmetry=a2" + MO Center= -1.0D-14, -8.8D-15, -2.7D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 -0.408591 6 C pz 122 -0.408591 8 C pz - 107 -0.408591 7 C pz 44 -0.388635 3 C s - 29 0.388635 2 C s 137 0.279966 9 O pz - 152 0.279966 10 O pz 167 0.279966 11 O pz - 110 -0.263134 7 C pz 95 -0.263134 6 C pz + 107 0.408591 7 C pz 122 0.408591 8 C pz + 92 0.408591 6 C pz 44 0.388635 3 C s + 29 -0.388635 2 C s 167 -0.279966 11 O pz + 152 -0.279966 10 O pz 137 -0.279966 9 O pz + 110 0.263134 7 C pz 125 0.263134 8 C pz - Vector 55 Occ=0.000000E+00 E=-6.659869E-02 Symmetry=a2' - MO Center= 4.0E-13, 2.4E-13, -3.1E-17, r^2= 5.8E+00 + Vector 55 Occ=0.000000D+00 E=-6.659869D-02 Symmetry=a2' + MO Center= -6.7D-16, -1.2D-15, 1.2D-29, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 120 -0.427915 8 C px 106 0.427915 7 C py - 91 -0.313256 6 C py 90 0.313256 6 C px - 165 0.281012 11 O px 151 -0.281012 10 O py - 123 -0.280659 8 C px 109 0.280659 7 C py - 168 0.220174 11 O px 154 -0.220174 10 O py + 106 -0.427915 7 C py 120 0.427915 8 C px + 91 0.313256 6 C py 90 -0.313256 6 C px + 165 -0.281012 11 O px 151 0.281012 10 O py + 109 -0.280659 7 C py 123 0.280659 8 C px + 168 -0.220174 11 O px 154 0.220174 10 O py - Vector 56 Occ=0.000000E+00 E=-5.614804E-02 Symmetry=e' - MO Center= 2.2E-02, 6.3E-01, 1.5E-17, r^2= 4.1E+00 + Vector 56 Occ=0.000000D+00 E=-5.614804D-02 Symmetry=e' + MO Center= -3.9D-01, -4.9D-01, 6.3D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.449214 1 Fe dyy 15 -0.449214 1 Fe dxx - 106 0.379464 7 C py 16 -0.353587 1 Fe dxy - 91 0.337653 6 C py 90 -0.305857 6 C px - 151 -0.267641 10 O py 136 -0.241320 9 O py - 119 0.230906 8 C s 109 0.227825 7 C py + 16 0.964113 1 Fe dxy 120 -0.413945 8 C px + 106 -0.387128 7 C py 165 0.283925 11 O px + 151 0.264663 10 O py 123 -0.256756 8 C px + 109 -0.241011 7 C py 89 0.233145 6 C s + 168 0.206153 11 O px 154 0.192138 10 O py - Vector 57 Occ=0.000000E+00 E=-5.614804E-02 Symmetry=e' - MO Center= -2.2E-02, -6.3E-01, 5.5E-17, r^2= 4.1E+00 + Vector 57 Occ=0.000000D+00 E=-5.614804D-02 Symmetry=e' + MO Center= 3.9D-01, 4.9D-01, -3.2D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -0.898428 1 Fe dxy 120 0.464778 8 C px - 165 -0.321349 11 O px 123 0.285667 8 C px - 106 0.281718 7 C py 168 -0.233413 11 O px - 89 -0.217260 6 C s 151 -0.189864 10 O py - 104 0.182680 7 C s 109 0.178187 7 C py + 15 0.482057 1 Fe dxx 18 -0.482057 1 Fe dyy + 91 -0.347608 6 C py 90 0.342950 6 C px + 106 -0.271091 7 C py 136 0.242164 9 O py + 135 -0.236852 9 O px 120 0.228051 8 C px + 94 -0.211780 6 C py 93 0.211059 6 C px - Vector 58 Occ=0.000000E+00 E=-3.194122E-02 Symmetry=e" - MO Center= -1.4E-01, -5.2E-01, 4.0E-16, r^2= 5.3E+00 + Vector 58 Occ=0.000000D+00 E=-3.194122D-02 Symmetry=e" + MO Center= -4.5D-01, -3.0D-01, 1.9D-16, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 122 0.487523 8 C pz 125 0.414044 8 C pz - 31 0.360266 2 C py 46 -0.360266 3 C py - 107 -0.357669 7 C pz 110 -0.303762 7 C pz - 167 -0.276693 11 O pz 170 -0.256189 11 O pz - 34 0.228565 2 C py 49 -0.228565 3 C py + 107 -0.460047 7 C pz 122 0.410304 8 C pz + 110 -0.390710 7 C pz 125 0.348465 8 C pz + 30 -0.322022 2 C px 45 0.322022 3 C px + 31 0.264010 2 C py 46 -0.264010 3 C py + 152 0.261099 10 O pz 155 0.241751 10 O pz - Vector 59 Occ=0.000000E+00 E=-3.194122E-02 Symmetry=e" - MO Center= 1.4E-01, 5.2E-01, 1.0E-16, r^2= 5.3E+00 + Vector 59 Occ=0.000000D+00 E=-3.194122D-02 Symmetry=e" + MO Center= 4.5D-01, 3.0D-01, -4.8D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 -0.487972 6 C pz 95 -0.414426 6 C pz - 45 -0.360266 3 C px 30 0.360266 2 C px - 107 0.356442 7 C pz 110 0.302720 7 C pz - 137 0.276947 9 O pz 140 0.256425 9 O pz - 48 -0.228565 3 C px 33 0.228565 2 C px + 92 -0.502498 6 C pz 95 -0.426763 6 C pz + 46 -0.322022 3 C py 31 0.322022 2 C py + 122 0.294327 8 C pz 137 0.285192 9 O pz + 140 0.264058 9 O pz 45 -0.264010 3 C px + 30 0.264010 2 C px 125 0.249967 8 C pz - Vector 60 Occ=0.000000E+00 E= 2.091968E-02 Symmetry=a1' - MO Center= -1.2E-14, 4.9E-14, -8.4E-15, r^2= 1.1E+01 + Vector 60 Occ=0.000000D+00 E= 2.091970D-02 Symmetry=a1' + MO Center= -2.7D-16, 2.3D-16, 2.4D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.218597 1 Fe s 4 -0.717505 1 Fe s - 24 -0.399436 1 Fe dyy 21 -0.399436 1 Fe dxx - 44 -0.327730 3 C s 29 -0.327730 2 C s - 26 -0.291556 1 Fe dzz 104 -0.242548 7 C s - 119 -0.242548 8 C s 89 -0.242548 6 C s + 5 3.218596 1 Fe s 4 -0.717504 1 Fe s + 21 -0.399435 1 Fe dxx 24 -0.399435 1 Fe dyy + 29 -0.327729 2 C s 44 -0.327729 3 C s + 26 -0.291556 1 Fe dzz 89 -0.242548 6 C s + 104 -0.242548 7 C s 119 -0.242548 8 C s - Vector 61 Occ=0.000000E+00 E= 1.150036E-01 Symmetry=a2" - MO Center= 5.4E-16, 2.3E-16, 5.6E-15, r^2= 1.0E+01 + Vector 61 Occ=0.000000D+00 E= 1.150036D-01 Symmetry=a2" + MO Center= 1.7D-16, -5.6D-17, -3.9D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -1.518694 2 C pz 50 -1.518694 3 C pz - 59 1.002049 4 O s 74 -1.002049 5 O s - 14 -0.741547 1 Fe pz 110 -0.431940 7 C pz - 125 -0.431940 8 C pz 95 -0.431940 6 C pz - 29 0.243538 2 C s 44 -0.243538 3 C s + 50 1.518694 3 C pz 35 1.518694 2 C pz + 74 1.002049 5 O s 59 -1.002049 4 O s + 14 0.741547 1 Fe pz 110 0.431940 7 C pz + 95 0.431940 6 C pz 125 0.431940 8 C pz + 44 0.243539 3 C s 29 -0.243539 2 C s - Vector 62 Occ=0.000000E+00 E= 1.374635E-01 Symmetry=e' - MO Center= 7.6E-01, 6.3E-01, -1.0E-15, r^2= 9.4E+00 + Vector 62 Occ=0.000000D+00 E= 1.374635D-01 Symmetry=e' + MO Center= 5.3D-01, -8.3D-01, 1.1D-17, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 1.336273 9 O s 94 -1.122921 6 C py - 93 -1.105385 6 C px 124 -0.880610 8 C py - 108 -0.755895 7 C px 164 -0.724295 11 O s - 149 -0.611978 10 O s 89 -0.396019 6 C s - 49 -0.322047 3 C py 34 -0.322047 2 C py + 124 1.515827 8 C py 164 1.321954 11 O s + 94 0.840453 6 C py 134 -0.839024 9 O s + 93 0.558664 6 C px 108 -0.488293 7 C px + 149 -0.482930 10 O s 34 0.432364 2 C py + 49 0.432364 3 C py 119 -0.391776 8 C s - Vector 63 Occ=0.000000E+00 E= 1.374635E-01 Symmetry=e' - MO Center= -7.6E-01, -6.3E-01, -8.5E-18, r^2= 9.4E+00 + Vector 63 Occ=0.000000D+00 E= 1.374635D-01 Symmetry=e' + MO Center= -5.3D-01, 8.3D-01, 1.8D-16, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 108 -1.324699 7 C px 124 1.245283 8 C py - 149 -1.189669 10 O s 164 1.124823 11 O s - 123 -0.477054 8 C px 109 0.476099 7 C py - 104 0.352572 7 C s 119 -0.333354 8 C s - 33 -0.322047 2 C px 48 -0.322047 3 C px + 108 -1.444914 7 C px 149 -1.247641 10 O s + 134 1.042050 9 O s 93 -0.982281 6 C px + 94 -0.755394 6 C py 33 -0.432364 2 C px + 48 -0.432364 3 C px 104 0.369752 7 C s + 89 -0.308823 6 C s 123 -0.306906 8 C px - Vector 64 Occ=0.000000E+00 E= 1.662647E-01 Symmetry=a1' - MO Center= 2.4E-13, 2.6E-13, -3.0E-15, r^2= 8.9E+00 + Vector 64 Occ=0.000000D+00 E= 1.662647D-01 Symmetry=a1' + MO Center= -7.3D-14, -1.7D-14, 1.3D-14, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.383717 1 Fe dzz 44 -1.686030 3 C s - 29 -1.686030 2 C s 119 1.312319 8 C s - 104 1.312319 7 C s 89 1.312319 6 C s - 21 -1.107896 1 Fe dxx 24 -1.107896 1 Fe dyy - 50 -1.049972 3 C pz 35 1.049972 2 C pz + 26 2.383717 1 Fe dzz 29 -1.686030 2 C s + 44 -1.686030 3 C s 89 1.312319 6 C s + 119 1.312319 8 C s 104 1.312319 7 C s + 24 -1.107896 1 Fe dyy 21 -1.107896 1 Fe dxx + 35 1.049972 2 C pz 50 -1.049972 3 C pz - Vector 65 Occ=0.000000E+00 E= 2.101861E-01 Symmetry=e' - MO Center= 5.1E-01, 4.8E-01, -5.7E-15, r^2= 6.4E+00 + Vector 65 Occ=0.000000D+00 E= 2.101861D-01 Symmetry=e' + MO Center= -4.3D-02, -7.0D-01, 5.0D-17, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 1.839534 7 C s 119 -1.805821 8 C s - 24 1.510793 1 Fe dyy 21 -1.510793 1 Fe dxx - 12 1.197517 1 Fe px 13 -1.159757 1 Fe py - 108 0.772508 7 C px 124 -0.756506 8 C py - 90 0.403628 6 C px 91 -0.403594 6 C py + 22 -2.825793 1 Fe dxy 89 1.968268 6 C s + 104 -1.630231 7 C s 12 -1.520063 1 Fe px + 108 -0.738130 7 C px 13 -0.684463 1 Fe py + 93 -0.672989 6 C px 94 -0.575517 6 C py + 120 -0.544195 8 C px 21 0.535542 1 Fe dxx - Vector 66 Occ=0.000000E+00 E= 2.101861E-01 Symmetry=e' - MO Center= -5.1E-01, -4.8E-01, 1.3E-16, r^2= 6.4E+00 + Vector 66 Occ=0.000000D+00 E= 2.101861D-01 Symmetry=e' + MO Center= 4.3D-02, 7.0D-01, -5.9D-17, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 3.021586 1 Fe dxy 89 -2.104646 6 C s - 13 1.197517 1 Fe py 12 1.159757 1 Fe px - 119 1.081520 8 C s 104 1.023127 7 C s - 94 0.669709 6 C py 93 0.665304 6 C px - 124 0.511743 8 C py 108 0.487251 7 C px + 119 -2.077595 8 C s 13 -1.520063 1 Fe py + 21 -1.412896 1 Fe dxx 24 1.412896 1 Fe dyy + 104 1.331546 7 C s 22 -1.071083 1 Fe dxy + 124 -0.892028 8 C py 89 0.746049 6 C s + 12 0.684463 1 Fe px 108 0.537908 7 C px - Vector 67 Occ=0.000000E+00 E= 2.357694E-01 Symmetry=a1' - MO Center= 3.2E-12, 3.3E-12, 6.5E-16, r^2= 9.6E+00 + Vector 67 Occ=0.000000D+00 E= 2.357694D-01 Symmetry=a1' + MO Center= 1.4D-14, -1.1D-16, 1.3D-14, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.984608 6 C s 119 0.984608 8 C s - 104 0.984608 7 C s 108 -0.913902 7 C px - 124 -0.913902 8 C py 134 -0.906594 9 O s - 149 -0.906594 10 O s 164 -0.906594 11 O s - 50 0.761825 3 C pz 35 -0.761825 2 C pz + 89 0.984608 6 C s 104 0.984608 7 C s + 119 0.984608 8 C s 124 -0.913902 8 C py + 108 -0.913902 7 C px 134 -0.906594 9 O s + 164 -0.906594 11 O s 149 -0.906594 10 O s + 35 -0.761824 2 C pz 50 0.761824 3 C pz - Vector 68 Occ=0.000000E+00 E= 2.515254E-01 Symmetry=e" - MO Center= 1.7E-01, -1.5E-01, -1.5E-15, r^2= 7.4E+00 + Vector 68 Occ=0.000000D+00 E= 2.515254D-01 Symmetry=e" + MO Center= -5.6D-02, 2.2D-01, 8.7D-16, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 5.688900 1 Fe dyz 125 1.807494 8 C pz - 49 1.415312 3 C py 34 -1.415312 2 C py - 95 -1.378988 6 C pz 110 -0.428507 7 C pz - 19 0.279069 1 Fe dyz 122 -0.255493 8 C pz - 170 -0.241038 11 O pz 79 -0.197557 5 O py + 23 -5.492528 1 Fe dxz 95 1.639388 6 C pz + 110 -1.632366 7 C pz 25 -1.493621 1 Fe dyz + 33 1.366457 2 C px 48 -1.366457 3 C px + 34 0.371590 2 C py 49 -0.371590 3 C py + 17 -0.269436 1 Fe dxz 92 -0.231731 6 C pz - Vector 69 Occ=0.000000E+00 E= 2.515254E-01 Symmetry=e" - MO Center= -1.7E-01, 1.5E-01, 4.0E-15, r^2= 7.4E+00 + Vector 69 Occ=0.000000D+00 E= 2.515254D-01 Symmetry=e" + MO Center= 5.6D-02, -2.2D-01, -4.8D-15, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -5.688900 1 Fe dxz 110 -1.839716 7 C pz - 48 -1.415312 3 C px 33 1.415312 2 C px - 95 1.290956 6 C pz 125 0.548760 8 C pz - 17 -0.279069 1 Fe dxz 107 0.260048 7 C pz - 155 0.245335 10 O pz 78 0.197557 5 O px + 25 -5.492528 1 Fe dyz 125 -1.888948 8 C pz + 23 1.493621 1 Fe dxz 49 -1.366457 3 C py + 34 1.366457 2 C py 110 0.950554 7 C pz + 95 0.938394 6 C pz 33 -0.371590 2 C px + 48 0.371590 3 C px 19 -0.269436 1 Fe dyz - Vector 70 Occ=0.000000E+00 E= 2.684497E-01 Symmetry=a1' - MO Center= 1.4E-13, 1.1E-13, -2.1E-17, r^2= 9.2E+00 + Vector 70 Occ=0.000000D+00 E= 2.684497D-01 Symmetry=a1' + MO Center= -6.5D-16, -8.6D-16, -3.8D-16, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -5.426925 1 Fe s 26 2.406396 1 Fe dzz - 21 1.958633 1 Fe dxx 24 1.958633 1 Fe dyy - 4 0.496148 1 Fe s 3 -0.350645 1 Fe s - 35 -0.275778 2 C pz 50 0.275778 3 C pz - 74 0.275178 5 O s 59 0.275178 4 O s + 5 -5.426923 1 Fe s 26 2.406399 1 Fe dzz + 24 1.958632 1 Fe dyy 21 1.958632 1 Fe dxx + 4 0.496147 1 Fe s 3 -0.350645 1 Fe s + 50 0.275780 3 C pz 35 -0.275780 2 C pz + 74 0.275179 5 O s 59 0.275179 4 O s - Vector 71 Occ=0.000000E+00 E= 2.820031E-01 Symmetry=e" - MO Center= 9.5E-02, 5.5E-04, 6.9E-15, r^2= 6.5E+00 + Vector 71 Occ=0.000000D+00 E= 2.820031D-01 Symmetry=e" + MO Center= -8.3D-02, 4.7D-02, -9.0D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -1.121758 1 Fe dxz 30 0.490383 2 C px - 45 -0.490383 3 C px 25 0.468441 1 Fe dyz - 33 -0.404764 2 C px 48 0.404764 3 C px - 107 -0.359049 7 C pz 110 -0.251216 7 C pz - 122 0.221374 8 C pz 31 -0.204781 2 C py + 25 -1.204273 1 Fe dyz 46 -0.526455 3 C py + 31 0.526455 2 C py 49 0.434538 3 C py + 34 -0.434538 2 C py 122 -0.333879 8 C pz + 92 0.288727 6 C pz 125 -0.233605 8 C pz + 95 0.202013 6 C pz 170 0.190128 11 O pz - Vector 72 Occ=0.000000E+00 E= 2.820031E-01 Symmetry=e" - MO Center= -9.5E-02, -5.5E-04, 7.7E-17, r^2= 6.5E+00 + Vector 72 Occ=0.000000D+00 E= 2.820031D-01 Symmetry=e" + MO Center= 8.3D-02, -4.7D-02, -3.4D-16, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -1.121758 1 Fe dyz 46 -0.490383 3 C py - 31 0.490383 2 C py 23 -0.468441 1 Fe dxz - 49 0.404764 3 C py 34 -0.404764 2 C py - 92 0.335107 6 C pz 122 -0.286784 8 C pz - 95 0.234465 6 C pz 30 0.204781 2 C px + 23 -1.204273 1 Fe dxz 45 -0.526455 3 C px + 30 0.526455 2 C px 48 0.434538 3 C px + 33 -0.434538 2 C px 107 -0.359462 7 C pz + 110 -0.251504 7 C pz 92 0.218833 6 C pz + 155 0.204696 10 O pz 25 0.165834 1 Fe dyz - Vector 73 Occ=0.000000E+00 E= 3.170580E-01 Symmetry=a2" - MO Center= 1.2E-14, -3.1E-14, -1.4E-15, r^2= 1.1E+01 + Vector 73 Occ=0.000000D+00 E= 3.170580D-01 Symmetry=a2" + MO Center= 5.6D-17, -5.3D-15, -1.3D-13, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -2.339450 1 Fe pz 35 -1.420057 2 C pz - 50 -1.420057 3 C pz 74 -0.806592 5 O s - 59 0.806592 4 O s 125 0.747066 8 C pz - 110 0.747066 7 C pz 95 0.747066 6 C pz - 29 0.656300 2 C s 44 -0.656300 3 C s + 14 2.339449 1 Fe pz 50 1.420057 3 C pz + 35 1.420057 2 C pz 74 0.806592 5 O s + 59 -0.806592 4 O s 125 -0.747066 8 C pz + 95 -0.747066 6 C pz 110 -0.747066 7 C pz + 29 -0.656299 2 C s 44 0.656299 3 C s - Vector 74 Occ=0.000000E+00 E= 3.187217E-01 Symmetry=e' - MO Center= 2.7E-01, 4.1E-01, 3.4E-15, r^2= 8.6E+00 + Vector 74 Occ=0.000000D+00 E= 3.187217D-01 Symmetry=e' + MO Center= 2.1D-01, 4.5D-01, 3.5D-15, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.847515 1 Fe dxy 12 -1.498435 1 Fe px - 13 -1.211877 1 Fe py 123 1.196618 8 C px - 109 1.134246 7 C py 94 -0.983648 6 C py - 134 0.927425 9 O s 93 -0.804581 6 C px - 89 -0.590763 6 C s 33 0.588306 2 C px + 22 2.819764 1 Fe dxy 12 -1.578908 1 Fe px + 123 1.205651 8 C px 13 -1.104990 1 Fe py + 109 1.102497 7 C py 94 -1.033473 6 C py + 134 0.918387 9 O s 93 -0.737328 6 C px + 48 0.619900 3 C px 33 0.619900 2 C px - Vector 75 Occ=0.000000E+00 E= 3.187217E-01 Symmetry=e' - MO Center= -2.7E-01, -4.1E-01, -7.1E-15, r^2= 8.6E+00 + Vector 75 Occ=0.000000D+00 E= 3.187217D-01 Symmetry=e' + MO Center= -2.1D-01, -4.5D-01, 7.3D-15, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.498435 1 Fe py 21 -1.423757 1 Fe dxx - 24 1.423757 1 Fe dyy 124 1.248915 8 C py - 12 -1.211877 1 Fe px 108 -1.176541 7 C px - 93 0.941353 6 C px 164 0.852202 11 O s - 149 -0.754146 10 O s 94 -0.752285 6 C py + 13 -1.578908 1 Fe py 21 1.409882 1 Fe dxx + 24 -1.409882 1 Fe dyy 124 -1.260755 8 C py + 108 1.141062 7 C px 12 1.104990 1 Fe px + 93 -0.994909 6 C px 164 -0.876430 11 O s + 149 0.714263 10 O s 94 0.682224 6 C py - Vector 76 Occ=0.000000E+00 E= 3.475392E-01 Symmetry=a1' - MO Center= 1.5E-12, 1.8E-12, -7.9E-14, r^2= 1.2E+01 + Vector 76 Occ=0.000000D+00 E= 3.475392D-01 Symmetry=a1' + MO Center= -3.4D-14, -8.3D-14, 1.0D-13, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 -4.739232 3 C s 29 -4.739232 2 C s - 26 4.295811 1 Fe dzz 74 1.546991 5 O s - 59 1.546991 4 O s 5 1.477730 1 Fe s - 21 -1.163740 1 Fe dxx 24 -1.163740 1 Fe dyy - 80 0.911890 5 O pz 65 -0.911890 4 O pz + 29 4.739232 2 C s 44 4.739232 3 C s + 26 -4.295811 1 Fe dzz 59 -1.546991 4 O s + 74 -1.546991 5 O s 5 -1.477731 1 Fe s + 24 1.163741 1 Fe dyy 21 1.163741 1 Fe dxx + 65 0.911890 4 O pz 80 -0.911890 5 O pz - Vector 77 Occ=0.000000E+00 E= 3.571041E-01 Symmetry=a2' - MO Center= 1.1E-12, 1.0E-12, 1.8E-27, r^2= 8.4E+00 + Vector 77 Occ=0.000000D+00 E= 3.571041D-01 Symmetry=a2' + MO Center= 8.9D-16, -1.1D-16, -1.0D-28, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 123 -0.811753 8 C px 109 0.811753 7 C py - 93 0.594245 6 C px 94 -0.594245 6 C py - 120 0.415593 8 C px 106 -0.415593 7 C py - 91 0.304235 6 C py 90 -0.304235 6 C px - 124 -0.217509 8 C py 108 0.217509 7 C px + 94 -0.594245 6 C py 93 0.594245 6 C px + 106 -0.415593 7 C py 120 0.415593 8 C px + 90 -0.304235 6 C px 91 0.304235 6 C py + 108 0.217509 7 C px 124 -0.217509 8 C py - Vector 78 Occ=0.000000E+00 E= 3.639804E-01 Symmetry=e' - MO Center= -4.4E-01, -4.6E-01, -2.0E-16, r^2= 7.3E+00 + Vector 78 Occ=0.000000D+00 E= 3.639804D-01 Symmetry=e' + MO Center= -4.5D-01, -4.5D-01, 3.8D-16, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 3.012322 1 Fe dxy 123 1.722053 8 C px - 109 1.701196 7 C py 12 -1.129630 1 Fe px - 13 -1.101305 1 Fe py 94 -0.412242 6 C py - 33 -0.388331 2 C px 48 -0.388331 3 C px - 89 0.380529 6 C s 34 -0.378594 2 C py + 22 -3.012563 1 Fe dxy 123 -1.712390 8 C px + 109 -1.711133 7 C py 12 1.116411 1 Fe px + 13 1.114704 1 Fe py 94 0.395740 6 C py + 93 0.393620 6 C px 33 0.383787 2 C px + 48 0.383787 3 C px 34 0.383200 2 C py - Vector 79 Occ=0.000000E+00 E= 3.639804E-01 Symmetry=e' - MO Center= 4.4E-01, 4.6E-01, 4.5E-15, r^2= 7.3E+00 + Vector 79 Occ=0.000000D+00 E= 3.639804D-01 Symmetry=e' + MO Center= 4.5D-01, 4.5D-01, 8.3D-16, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -1.506161 1 Fe dyy 21 1.506161 1 Fe dxx - 93 -1.390793 6 C px 94 1.380772 6 C py - 13 -1.129630 1 Fe py 12 1.101305 1 Fe px - 109 0.843140 7 C py 123 -0.799678 8 C px - 108 0.722644 7 C px 124 -0.718335 8 C py + 21 1.506282 1 Fe dxx 24 -1.506282 1 Fe dyy + 93 -1.386196 6 C px 94 1.385592 6 C py + 13 -1.116411 1 Fe py 12 1.114704 1 Fe px + 109 0.822784 7 C py 123 -0.820165 8 C px + 108 0.720677 7 C px 124 -0.720418 8 C py - Vector 80 Occ=0.000000E+00 E= 4.207167E-01 Symmetry=a2" - MO Center= -2.0E-15, 3.9E-16, 5.7E-14, r^2= 5.7E+00 + Vector 80 Occ=0.000000D+00 E= 4.207167D-01 Symmetry=a2" + MO Center= 2.1D-15, -2.7D-15, 9.5D-14, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.558077 1 Fe pz 29 -3.418006 2 C s - 44 3.418006 3 C s 50 1.778745 3 C pz - 35 1.778745 2 C pz 65 -0.562817 4 O pz - 80 -0.562817 5 O pz 77 -0.339988 5 O pz - 62 -0.339988 4 O pz 11 0.314453 1 Fe pz + 14 4.558078 1 Fe pz 29 -3.418007 2 C s + 44 3.418007 3 C s 35 1.778745 2 C pz + 50 1.778745 3 C pz 80 -0.562817 5 O pz + 65 -0.562817 4 O pz 62 -0.339988 4 O pz + 77 -0.339988 5 O pz 11 0.314453 1 Fe pz - Vector 81 Occ=0.000000E+00 E= 4.295881E-01 Symmetry=e' - MO Center= -6.7E-02, -6.6E-02, 1.8E-14, r^2= 7.7E+00 + Vector 81 Occ=0.000000D+00 E= 4.295881D-01 Symmetry=e' + MO Center= 9.3D-02, 1.0D-02, 1.1D-15, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 4.603358 7 C s 119 -4.585408 8 C s - 24 3.503600 1 Fe dyy 21 -3.503600 1 Fe dxx - 12 2.445177 1 Fe px 13 -2.428687 1 Fe py - 93 1.597394 6 C px 94 -1.591202 6 C py - 123 1.384812 8 C px 109 -1.373182 7 C py + 22 -6.609659 1 Fe dxy 89 5.004159 6 C s + 119 -4.027656 8 C s 13 -3.107866 1 Fe py + 109 -2.079000 7 C py 12 -1.489487 1 Fe px + 94 -1.392563 6 C py 124 -1.328840 8 C py + 24 1.163380 1 Fe dyy 21 -1.163380 1 Fe dxx - Vector 82 Occ=0.000000E+00 E= 4.295881E-01 Symmetry=e' - MO Center= 6.7E-02, 6.6E-02, 4.5E-17, r^2= 7.7E+00 + Vector 82 Occ=0.000000D+00 E= 4.295881D-01 Symmetry=e' + MO Center= -9.3D-02, -1.0D-02, -2.0D-14, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -7.007199 1 Fe dxy 89 5.305136 6 C s - 119 -2.668113 8 C s 104 -2.637024 7 C s - 13 -2.445177 1 Fe py 12 -2.428687 1 Fe px - 109 -1.723268 7 C py 123 -1.713937 8 C px - 124 -1.133064 8 C py 108 -1.127713 7 C px + 104 -5.214521 7 C s 119 3.452937 8 C s + 24 -3.304829 1 Fe dyy 21 3.304829 1 Fe dxx + 12 -3.107866 1 Fe px 22 -2.326759 1 Fe dxy + 123 -1.871429 8 C px 93 -1.807706 6 C px + 89 1.761585 6 C s 13 1.489487 1 Fe py - Vector 83 Occ=0.000000E+00 E= 4.401664E-01 Symmetry=e" - MO Center= 2.4E-01, -2.6E-01, -1.1E-14, r^2= 9.1E+00 + Vector 83 Occ=0.000000D+00 E= 4.401664D-01 Symmetry=e" + MO Center= -1.6D-01, -3.1D-01, 2.1D-14, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 3.409362 1 Fe dyz 49 1.843238 3 C py - 34 -1.843238 2 C py 125 -0.478322 8 C pz - 122 0.428327 8 C pz 95 0.340413 6 C pz - 92 -0.304832 6 C pz 76 -0.279763 5 O py - 61 0.279763 4 O py 167 0.207687 11 O pz + 25 2.741605 1 Fe dyz 23 -2.028057 1 Fe dxz + 34 -1.482222 2 C py 49 1.482222 3 C py + 33 1.096449 2 C px 48 -1.096449 3 C px + 125 -0.458167 8 C pz 122 0.410279 8 C pz + 110 0.385314 7 C pz 107 -0.345040 7 C pz - Vector 84 Occ=0.000000E+00 E= 4.401664E-01 Symmetry=e" - MO Center= -2.4E-01, 2.6E-01, -4.8E-15, r^2= 9.1E+00 + Vector 84 Occ=0.000000D+00 E= 4.401664D-01 Symmetry=e" + MO Center= 1.6D-01, 3.1D-01, 5.8D-16, r^2= 9.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 3.409362 1 Fe dxz 48 1.843238 3 C px - 33 -1.843238 2 C px 110 -0.472697 7 C pz - 107 0.423290 7 C pz 95 0.355781 6 C pz - 92 -0.318595 6 C pz 75 -0.279763 5 O px - 60 0.279763 4 O px 152 0.205245 10 O pz + 23 -2.741605 1 Fe dxz 25 -2.028057 1 Fe dyz + 48 -1.482222 3 C px 33 1.482222 2 C px + 49 -1.096449 3 C py 34 1.096449 2 C py + 95 -0.486984 6 C pz 92 0.436084 6 C pz + 110 0.306585 7 C pz 107 -0.274540 7 C pz - Vector 85 Occ=0.000000E+00 E= 4.737337E-01 Symmetry=a1' - MO Center= 4.6E-13, 4.1E-13, 8.9E-17, r^2= 1.1E+01 + Vector 85 Occ=0.000000D+00 E= 4.737337D-01 Symmetry=a1' + MO Center= -1.4D-15, 1.1D-13, -8.5D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -3.486142 1 Fe s 4 2.080715 1 Fe s - 26 1.554195 1 Fe dzz 119 1.208669 8 C s - 104 1.208669 7 C s 89 1.208669 6 C s - 169 -0.820990 11 O py 153 -0.820990 10 O px - 21 0.639839 1 Fe dxx 24 0.639839 1 Fe dyy + 5 3.486141 1 Fe s 4 -2.080713 1 Fe s + 26 -1.554194 1 Fe dzz 104 -1.208669 7 C s + 89 -1.208669 6 C s 119 -1.208669 8 C s + 153 0.820991 10 O px 169 0.820991 11 O py + 24 -0.639838 1 Fe dyy 21 -0.639838 1 Fe dxx - Vector 86 Occ=0.000000E+00 E= 5.025874E-01 Symmetry=e' - MO Center= -8.5E-01, -8.9E-01, -1.9E-15, r^2= 1.0E+01 + Vector 86 Occ=0.000000D+00 E= 5.025874D-01 Symmetry=e' + MO Center= 1.8D-01, 1.2D+00, -1.3D-16, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 169 0.877214 11 O py 153 -0.865797 10 O px - 118 -0.565672 8 C s 103 0.558772 7 C s - 21 0.343225 1 Fe dxx 24 -0.343225 1 Fe dyy - 119 0.311230 8 C s 104 -0.307434 7 C s - 168 -0.292825 11 O px 154 0.291933 10 O py + 153 -0.782449 10 O px 138 -0.736817 9 O px + 139 -0.686604 9 O py 22 -0.652168 1 Fe dxy + 88 -0.616777 6 C s 103 0.483942 7 C s + 89 0.339348 6 C s 150 0.276868 10 O px + 104 -0.266263 7 C s 135 0.265000 9 O px center of mass @@ -3179,9 +3168,9 @@ case t20 --- DFT (energy) with Becke '88 and Perdew '86 moments of inertia (a.u.) ------------------ - 2255.012792094185 0.000000000000 0.000000000000 - 0.000000000000 2255.012792094185 0.000000000000 - 0.000000000000 0.000000000000 1950.260605202689 + 2255.012792094188 0.000000000000 0.000000000000 + 0.000000000000 2255.012792094188 0.000000000000 + 0.000000000000 0.000000000000 1950.260605202691 Multipole analysis of the density --------------------------------- @@ -3194,15 +3183,15 @@ case t20 --- DFT (energy) with Becke '88 and Perdew '86 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - 2 2 0 0 -52.792510 -270.239334 -270.239334 487.686157 + 2 2 0 0 -52.792511 -270.239334 -270.239334 487.686157 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -52.792510 -270.239334 -270.239334 487.686157 + 2 0 2 0 -52.792511 -270.239334 -270.239334 487.686157 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -51.678445 -345.889409 -345.889409 640.100373 - Task times cpu: 82.6s wall: 83.5s + Task times cpu: 6.3s wall: 6.4s NWChem Input Module @@ -3210,7 +3199,7 @@ case t20 --- DFT (energy) with Becke '88 and Perdew '86 library name resolved from: .nwchemrc - library file name is: + library file name is: Basis "xc basis" -> "" (cartesian) ----- @@ -3329,8 +3318,8 @@ case t20 --- DFT (energy) with Becke '88 and Perdew '86 fe DGauss A1 DFT Exchange Fitting 20 55 10s5p5d - case t22 --- (acm) DFT (energy) - ------------------------------- + case t22 --- (acm) DFT (energy) + ------------------------------- NWChem DFT Module ----------------- @@ -3341,8 +3330,6 @@ case t20 --- DFT (energy) with Becke '88 and Perdew '86 Caching 1-el integrals Rotation of axis - itol2e modified to match energy - convergence criterion. General Information ------------------- @@ -3364,22 +3351,18 @@ case t20 --- DFT (energy) with Becke '88 and Perdew '86 An Exch-Corr fitting basis will be used. XC basis - number of functions: 395 number of shells: 150 - Convergence on energy requested: 0.10E-05 - Convergence on density requested: 0.10E-04 - Convergence on gradient requested: 0.50E-03 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- Adiabatic Connection Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - VWN V Correlation Functional 1.00 local - Perdew 1991 Correlation Functional 0.81 non-local - WARNING: Sum of nonlocal correlation is 0.81 - Sum of components do not equal unity or 0. - WARNING: Sum of nonlocal exchange is 0.92 - Sum of components do not equal unity or 0. + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + VWN V Correlation Functional 1.000 local + Perdew 1991 Correlation Functional 0.810 non-local Grid Information ---------------- @@ -3400,7 +3383,7 @@ case t20 --- DFT (energy) with Becke '88 and Perdew '86 Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 0.10E-01 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -3412,15 +3395,11 @@ case t20 --- DFT (energy) with Becke '88 and Perdew '86 Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 0.10E-09 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 0.10E-07 - Spatial weight screening/radius(au): 0.25E+02 - - - Read molecular orbitals from ./dft_feco5.movecs + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : @@ -3451,702 +3430,718 @@ case t21 --- Default DFT (energy) with Becke '88 and Perdew '91 51 e' 52 e' 53 a1' 54 a2" 55 a2' 56 e' 57 e' 58 e" + Time after variat. SCF: 23.3 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 12235520. - This is reduced with Schwarz screening to: 5362125. - Incore requires a per proc buffer size of: 5423101. - The minimum integral buffer size is: 14220. - Minimum dble words available (all nodes) is: 11500488 - This is reduced (for later use) to: 10388059 - Suggested buffer size is: 5423101 + Maximum number of 3-center 2e- integrals is: 12235520. + This is reduced with Schwarz screening to: 5362125. + Incore requires a per proc buffer size of: 1799667. + The minimum integral buffer size is: 113760 + Minimum dble words available (all nodes) is: 32748068 + This is reduced (for later use) to: 31960887 + Suggested buffer size is: 1799667 - 5.423 MW buffer allocated for incore 3-center + 1.800 MW buffer allocated for incore 3-center 2e- integral storage on stack. The percent of 3c 2e- integrals held in-core is: 100.00 - Time prior to 1st pass: 307.2 + Time prior to 1st pass: 23.6 - Integral file = ./dft_feco5.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_feco5.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 16698 + Max. records in memory = 103 Max. records in file = 20848 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 3.964E+05 #integrals = 1.111E+07 #direct = 0.0% #cached =100.0% + #quartets = 3.964D+05 #integrals = 1.111D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./dft_feco5.gridpts.0 +File balance: exchanges= 4 moved= 7 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_feco5.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. records in file = 89054 + Max. records in memory = 18 Max. recs in file = 111194 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 7.08 7077914 - Stack Space remaining (MW): 0.00 0 + Heap Space remaining (MW): 9.39 9393342 + Stack Space remaining (MW): 14.58 14581915 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1830.0986047395 -2.63E+03 2.53E-03 4.24E-02 350.0 - d= 0,ls=0.0,diis 2 -1830.0994093087 -8.05E-04 3.48E-03 7.06E-02 362.9 - d= 0,ls=0.0,diis 3 -1830.0826229366 1.68E-02 3.02E-03 2.93E-01 375.8 - d= 0,ls=0.0,diis 4 -1830.1010459923 -1.84E-02 7.13E-04 5.33E-02 388.7 - d= 0,ls=0.0,diis 5 -1830.1055215183 -4.48E-03 6.86E-05 8.85E-05 401.6 - d= 0,ls=0.0,diis 6 -1830.1055776620 -5.61E-05 3.13E-05 3.66E-06 414.6 - d= 0,ls=0.0,diis 7 -1830.1056077520 -3.01E-05 6.88E-06 6.88E-06 427.6 - d= 0,ls=0.0,diis 8 -1830.1056121847 -4.43E-06 5.86E-06 1.75E-06 440.6 - d= 0,ls=0.0,diis 9 -1830.1056163488 -4.16E-06 1.30E-06 1.18E-08 453.6 - d= 0,ls=0.0,diis 10 -1830.1056171922 -8.43E-07 4.88E-07 4.00E-09 466.6 + d= 0,ls=0.0,diis 1 -1830.0986047660 -2.63D+03 2.53D-03 4.24D-02 26.4 + d= 0,ls=0.0,diis 2 -1830.0994094936 -8.05D-04 3.48D-03 7.06D-02 27.2 + d= 0,ls=0.0,diis 3 -1830.0826220053 1.68D-02 3.02D-03 2.93D-01 28.0 + d= 0,ls=0.0,diis 4 -1830.1010457755 -1.84D-02 7.13D-04 5.34D-02 28.8 + d= 0,ls=0.0,diis 5 -1830.1055214536 -4.48D-03 6.86D-05 8.85D-05 29.6 + d= 0,ls=0.0,diis 6 -1830.1055775996 -5.61D-05 3.13D-05 3.66D-06 30.4 + d= 0,ls=0.0,diis 7 -1830.1056076857 -3.01D-05 6.87D-06 6.87D-06 31.2 + d= 0,ls=0.0,diis 8 -1830.1056121178 -4.43D-06 5.86D-06 1.75D-06 32.0 + d= 0,ls=0.0,diis 9 -1830.1056162809 -4.16D-06 1.30D-06 1.19D-08 32.8 + d= 0,ls=0.0,diis 10 -1830.1056171247 -8.44D-07 4.88D-07 3.99D-09 33.6 - Total DFT energy = -1830.105617192190 - One electron energy = -4106.739877806940 - Coulomb energy = 1602.924108424687 - Exchange-Corr. energy = -124.785465904128 - Nuclear repulsion energy = 798.495618094190 + Total DFT energy = -1830.105617124684 + One electron energy = -4106.739877194106 + Coulomb energy = 1602.924108020058 + Exchange-Corr. energy = -124.785466044826 + Nuclear repulsion energy = 798.495618094190 - Numeric. integr. density = 95.999997101368 + Numeric. integr. density = 95.999997105213 - Total iterative time = 159.4s + Total iterative time = 10.0s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 20 Occ=2.000000E+00 E=-1.173044E+00 Symmetry=a1' - MO Center= 1.7E-18, -1.7E-18, -1.2E-16, r^2= 7.3E+00 + Vector 19 Occ=2.000000D+00 E=-2.263372D+00 Symmetry=e' + MO Center= -1.6D-03, -2.1D-03, -6.2D-22, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 -0.322798 4 O s 73 -0.322798 5 O s - 59 0.201263 4 O s 74 0.201263 5 O s - 43 0.164869 3 C s 28 0.164869 2 C s + 10 0.806513 1 Fe py 9 -0.710334 1 Fe px + 7 -0.303661 1 Fe py 6 0.267449 1 Fe px + + Vector 20 Occ=2.000000D+00 E=-1.173045D+00 Symmetry=a1' + MO Center= 1.1D-18, 1.6D-18, -1.6D-16, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 -0.322799 4 O s 73 -0.322799 5 O s + 74 0.201261 5 O s 59 0.201261 4 O s + 28 0.164869 2 C s 43 0.164869 3 C s 32 0.162789 2 C pz 47 -0.162789 3 C pz 57 0.150159 4 O s 72 0.150159 5 O s - Vector 21 Occ=2.000000E+00 E=-1.172876E+00 Symmetry=a2" - MO Center= 1.7E-16, -5.3E-16, 2.7E-14, r^2= 7.3E+00 + Vector 21 Occ=2.000000D+00 E=-1.172876D+00 Symmetry=a2" + MO Center= 3.1D-17, -2.0D-17, 6.0D-16, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 -0.326005 4 O s 73 0.326005 5 O s - 74 -0.191824 5 O s 59 0.191824 4 O s - 43 -0.166787 3 C s 28 0.166787 2 C s - 32 0.163397 2 C pz 47 0.163397 3 C pz - 57 0.150388 4 O s 72 -0.150388 5 O s + 58 0.326005 4 O s 73 -0.326005 5 O s + 74 0.191822 5 O s 59 -0.191822 4 O s + 43 0.166787 3 C s 28 -0.166787 2 C s + 32 -0.163397 2 C pz 47 -0.163397 3 C pz + 72 0.150388 5 O s 57 -0.150388 4 O s - Vector 22 Occ=2.000000E+00 E=-1.161455E+00 Symmetry=a1' - MO Center= -1.0E-10, -9.3E-11, -2.8E-14, r^2= 7.4E+00 + Vector 22 Occ=2.000000D+00 E=-1.161456D+00 Symmetry=a1' + MO Center= -6.6D-12, 1.7D-12, -6.2D-16, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 0.265638 10 O s 163 0.265638 11 O s - 133 0.265638 9 O s 149 -0.153605 10 O s - 164 -0.153605 11 O s 134 -0.153605 9 O s + 148 -0.265638 10 O s 163 -0.265638 11 O s + 133 -0.265638 9 O s 149 0.153604 10 O s + 164 0.153604 11 O s 134 0.153604 9 O s - Vector 23 Occ=2.000000E+00 E=-1.161383E+00 Symmetry=e' - MO Center= -1.1E+00, -6.7E-01, -2.4E-16, r^2= 5.7E+00 + Vector 23 Occ=2.000000D+00 E=-1.161383D+00 Symmetry=e' + MO Center= 5.0D-01, -1.2D+00, -4.9D-17, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 0.345756 10 O s 163 -0.298239 11 O s - 149 -0.215077 10 O s 164 0.185518 11 O s - 103 -0.176580 7 C s 105 0.168533 7 C px - 147 -0.160693 10 O s 118 0.152313 8 C s + 163 0.374079 11 O s 164 -0.232693 11 O s + 133 -0.207651 9 O s 118 -0.191045 8 C s + 121 0.182287 8 C py 162 -0.173856 11 O s + 148 -0.166428 10 O s 166 -0.156163 11 O py - Vector 24 Occ=2.000000E+00 E=-1.161383E+00 Symmetry=e' - MO Center= 1.1E+00, 6.7E-01, 2.7E-16, r^2= 5.7E+00 + Vector 24 Occ=2.000000D+00 E=-1.161383D+00 Symmetry=e' + MO Center= -5.0D-01, 1.2D+00, -1.3D-17, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 133 -0.371811 9 O s 134 0.231284 9 O s - 163 0.227057 11 O s 88 0.189887 6 C s - 132 0.172802 9 O s + 148 -0.335862 10 O s 133 0.312062 9 O s + 149 0.208921 10 O s 134 -0.194116 9 O s + 103 0.171527 7 C s 105 -0.163623 7 C px + 88 -0.159372 6 C s 147 0.156094 10 O s - Vector 25 Occ=2.000000E+00 E=-6.407662E-01 Symmetry=a1' - MO Center= -2.7E-16, -2.3E-16, -3.3E-16, r^2= 5.0E+00 + Vector 25 Occ=2.000000D+00 E=-6.407663D-01 Symmetry=a1' + MO Center= -2.6D-16, -3.2D-16, -4.2D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.250494 1 Fe s 28 -0.221318 2 C s - 43 -0.221318 3 C s 29 -0.204721 2 C s - 44 -0.204721 3 C s 74 0.157208 5 O s - 59 0.157208 4 O s + 3 -0.250494 1 Fe s 28 -0.221319 2 C s + 43 -0.221319 3 C s 29 -0.204718 2 C s + 44 -0.204718 3 C s 74 0.157207 5 O s + 59 0.157207 4 O s - Vector 26 Occ=2.000000E+00 E=-5.982027E-01 Symmetry=a2" - MO Center= -3.4E-16, 2.7E-15, -3.4E-14, r^2= 8.3E+00 + Vector 26 Occ=2.000000D+00 E=-5.982024D-01 Symmetry=a2" + MO Center= 3.0D-18, 4.1D-18, -2.0D-17, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 -0.326885 5 O pz 62 -0.326885 4 O pz - 43 -0.267708 3 C s 28 0.267708 2 C s - 74 0.255674 5 O s 59 -0.255674 4 O s + 62 -0.326884 4 O pz 77 -0.326884 5 O pz + 28 0.267709 2 C s 43 -0.267709 3 C s + 59 -0.255675 4 O s 74 0.255675 5 O s 73 -0.202867 5 O s 58 0.202867 4 O s - 44 -0.161201 3 C s 29 0.161201 2 C s + 29 0.161203 2 C s 44 -0.161203 3 C s - Vector 27 Occ=2.000000E+00 E=-5.884986E-01 Symmetry=e' - MO Center= 8.1E-01, 1.0E+00, -1.4E-18, r^2= 6.5E+00 + Vector 27 Occ=2.000000D+00 E=-5.884984D-01 Symmetry=e' + MO Center= 5.2D-01, -1.2D+00, -2.3D-16, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 -0.313296 6 C s 134 0.273162 9 O s - 136 0.265586 9 O py 135 0.265481 9 O px - 133 -0.232875 9 O s 150 0.200522 10 O px - 16 0.181870 1 Fe dxy 103 0.173420 7 C s - 166 0.161667 11 O py 89 -0.160545 6 C s + 166 -0.362369 11 O py 118 -0.313008 8 C s + 164 0.272913 11 O s 163 -0.232660 11 O s + 88 0.176914 6 C s 119 -0.160398 8 C s + 150 0.157846 10 O px 134 -0.154252 9 O s + 135 -0.150643 9 O px - Vector 28 Occ=2.000000E+00 E=-5.884986E-01 Symmetry=e' - MO Center= -8.1E-01, -1.0E+00, -1.0E-16, r^2= 6.5E+00 + Vector 28 Occ=2.000000D+00 E=-5.884984D-01 Symmetry=e' + MO Center= -5.2D-01, 1.2D+00, -3.2D-18, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 166 0.325479 11 O py 150 -0.303090 10 O px - 118 0.281006 8 C s 103 -0.261639 7 C s - 164 -0.245008 11 O s 149 0.228123 10 O s - 163 0.208873 11 O s 148 -0.194478 10 O s + 150 -0.327349 10 O px 103 -0.282857 7 C s + 88 0.259290 6 C s 149 0.246624 10 O s + 134 -0.226076 9 O s 136 -0.220238 9 O py + 135 -0.219282 9 O px 148 -0.210248 10 O s + 133 0.192731 9 O s 16 -0.150520 1 Fe dxy - Vector 29 Occ=2.000000E+00 E=-5.847425E-01 Symmetry=a1' - MO Center= -1.1E-13, 1.2E-13, 5.6E-14, r^2= 8.7E+00 + Vector 29 Occ=2.000000D+00 E=-5.847424D-01 Symmetry=a1' + MO Center= -4.0D-15, 1.7D-14, 2.7D-16, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 -0.243933 4 O pz 77 0.243933 5 O pz + 77 0.243931 5 O pz 62 -0.243931 4 O pz 150 -0.201738 10 O px 166 -0.201738 11 O py - 59 -0.181110 4 O s 74 -0.181110 5 O s - 29 0.172423 2 C s 44 0.172423 3 C s - 103 -0.164129 7 C s 88 -0.164129 6 C s + 59 -0.181111 4 O s 74 -0.181111 5 O s + 44 0.172427 3 C s 29 0.172427 2 C s + 88 -0.164130 6 C s 103 -0.164130 7 C s - Vector 30 Occ=2.000000E+00 E=-5.278852E-01 Symmetry=a1' - MO Center= -1.1E-14, 4.7E-15, -2.4E-14, r^2= 7.7E+00 + Vector 30 Occ=2.000000D+00 E=-5.278851D-01 Symmetry=a1' + MO Center= 4.5D-15, 3.5D-15, 1.0D-16, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.301197 5 O pz 62 -0.301197 4 O pz - 47 -0.255654 3 C pz 32 0.255654 2 C pz - 150 0.205953 10 O px 166 0.205953 11 O py - 3 -0.192977 1 Fe s 135 -0.150768 9 O px - 136 -0.150768 9 O py + 77 -0.301199 5 O pz 62 0.301199 4 O pz + 32 -0.255654 2 C pz 47 0.255654 3 C pz + 150 -0.205952 10 O px 166 -0.205952 11 O py + 3 0.192976 1 Fe s 135 0.150767 9 O px + 136 0.150767 9 O py - Vector 31 Occ=2.000000E+00 E=-5.037785E-01 Symmetry=e" - MO Center= 6.2E-02, -3.7E-01, -2.8E-16, r^2= 6.7E+00 + Vector 31 Occ=2.000000D+00 E=-5.037783D-01 Symmetry=e" + MO Center= -3.8D-01, 8.7D-03, -1.4D-13, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.314266 4 O py 76 -0.314266 5 O py - 19 -0.297638 1 Fe dyz 167 -0.251885 11 O pz - 46 -0.236227 3 C py 31 0.236227 2 C py - 122 -0.201752 8 C pz + 75 -0.306392 5 O px 60 0.306392 4 O px + 17 -0.290179 1 Fe dxz 152 -0.250393 10 O pz + 45 -0.230309 3 C px 30 0.230309 2 C px + 107 -0.200557 7 C pz 167 0.151213 11 O pz - Vector 32 Occ=2.000000E+00 E=-5.037785E-01 Symmetry=e" - MO Center= -6.2E-02, 3.7E-01, -1.6E-13, r^2= 6.7E+00 + Vector 32 Occ=2.000000D+00 E=-5.037783D-01 Symmetry=e" + MO Center= 3.8D-01, -8.7D-03, 1.6D-16, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 75 0.314266 5 O px 60 -0.314266 4 O px - 17 0.297638 1 Fe dxz 45 0.236227 3 C px - 30 -0.236227 2 C px 137 -0.224322 9 O pz - 152 0.211955 10 O pz 92 -0.179676 6 C pz - 107 0.169770 7 C pz + 61 0.306392 4 O py 76 -0.306392 5 O py + 19 -0.290179 1 Fe dyz 137 0.231867 9 O pz + 46 -0.230309 3 C py 31 0.230309 2 C py + 167 -0.201826 11 O pz 92 0.185719 6 C pz + 122 -0.161657 8 C pz - Vector 33 Occ=2.000000E+00 E=-4.967801E-01 Symmetry=e' - MO Center= 5.0E-02, 1.9E-01, 1.3E-13, r^2= 7.1E+00 + Vector 33 Occ=2.000000D+00 E=-4.967800D-01 Symmetry=e' + MO Center= 1.6D-01, -1.1D-01, -2.8D-14, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.316985 4 O px 75 0.316985 5 O px - 30 0.220202 2 C px 45 0.220202 3 C px - 61 0.182267 4 O py 76 0.182267 5 O py + 76 0.364453 5 O py 61 0.364453 4 O py + 46 0.253178 3 C py 31 0.253178 2 C py + 166 0.184597 11 O py 121 -0.168026 8 C py - Vector 34 Occ=2.000000E+00 E=-4.967801E-01 Symmetry=e' - MO Center= -5.0E-02, -1.9E-01, 3.6E-14, r^2= 7.1E+00 + Vector 34 Occ=2.000000D+00 E=-4.967800D-01 Symmetry=e' + MO Center= -1.6D-01, 1.1D-01, 5.4D-14, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 0.316985 5 O py 61 0.316985 4 O py - 46 0.220202 3 C py 31 0.220202 2 C py - 60 -0.182267 4 O px 75 -0.182267 5 O px - 121 -0.180741 8 C py 166 0.177676 11 O py + 60 0.364453 4 O px 75 0.364453 5 O px + 30 0.253178 2 C px 45 0.253178 3 C px + 150 0.189465 10 O px 105 -0.177862 7 C px - Vector 35 Occ=2.000000E+00 E=-4.958313E-01 Symmetry=a2" - MO Center= -9.5E-14, -1.1E-14, 2.1E-15, r^2= 6.7E+00 + Vector 35 Occ=2.000000D+00 E=-4.958312D-01 Symmetry=a2" + MO Center= -7.5D-14, 3.0D-14, -6.7D-16, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 152 0.262462 10 O pz 167 0.262462 11 O pz - 137 0.262462 9 O pz 32 -0.215713 2 C pz - 47 -0.215713 3 C pz 62 0.212080 4 O pz - 77 0.212080 5 O pz 14 0.204871 1 Fe pz - 107 0.195676 7 C pz 122 0.195676 8 C pz + 152 -0.262461 10 O pz 137 -0.262461 9 O pz + 167 -0.262461 11 O pz 47 0.215713 3 C pz + 32 0.215713 2 C pz 77 -0.212082 5 O pz + 62 -0.212082 4 O pz 14 -0.204871 1 Fe pz + 107 -0.195676 7 C pz 92 -0.195676 6 C pz - Vector 36 Occ=2.000000E+00 E=-4.809680E-01 Symmetry=e' - MO Center= 1.0E+00, 4.1E-01, 4.7E-15, r^2= 6.0E+00 + Vector 36 Occ=2.000000D+00 E=-4.809681D-01 Symmetry=e' + MO Center= -1.0D+00, -4.4D-01, 2.4D-16, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 136 -0.340203 9 O py 135 0.317557 9 O px - 165 0.287938 11 O px 90 0.235975 6 C px - 120 0.224292 8 C px 91 -0.207557 6 C py + 151 -0.439308 10 O py 165 -0.361618 11 O px + 16 -0.296122 1 Fe dxy 106 -0.282871 7 C py + 120 -0.217670 8 C px 154 -0.170151 10 O py - Vector 37 Occ=2.000000E+00 E=-4.809680E-01 Symmetry=e' - MO Center= -1.0E+00, -4.1E-01, 3.7E-15, r^2= 6.0E+00 + Vector 37 Occ=2.000000D+00 E=-4.809681D-01 Symmetry=e' + MO Center= 1.0D+00, 4.4D-01, 7.0D-15, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 151 0.441264 10 O py 165 0.357304 11 O px - 16 0.295247 1 Fe dxy 106 0.284766 7 C py - 120 0.214302 8 C px 154 0.170935 10 O py + 136 -0.340328 9 O py 135 0.319374 9 O px + 165 0.282499 11 O px 90 0.235569 6 C px + 120 0.221025 8 C px 91 -0.209273 6 C py - Vector 38 Occ=2.000000E+00 E=-4.731191E-01 Symmetry=a2' - MO Center= -4.4E-14, -4.4E-14, 4.0E-29, r^2= 7.9E+00 + Vector 38 Occ=2.000000D+00 E=-4.731191D-01 Symmetry=a2' + MO Center= -1.7D-16, 2.1D-15, -7.1D-29, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 151 0.353865 10 O py 165 -0.353865 11 O px - 136 -0.259047 9 O py 135 0.259047 9 O px - 106 0.217558 7 C py 120 -0.217558 8 C px - 90 0.159263 6 C px 91 -0.159263 6 C py + 135 0.259047 9 O px 136 -0.259047 9 O py + 106 0.217557 7 C py 120 -0.217557 8 C px + 91 -0.159263 6 C py 90 0.159263 6 C px - Vector 39 Occ=2.000000E+00 E=-4.713598E-01 Symmetry=e" - MO Center= -5.1E-02, 8.9E-01, 2.9E-15, r^2= 7.2E+00 + Vector 39 Occ=2.000000D+00 E=-4.713598D-01 Symmetry=e" + MO Center= -1.2D-01, 8.8D-01, 2.8D-15, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 137 0.390413 9 O pz 152 -0.346637 10 O pz - 75 0.251997 5 O px 60 -0.251997 4 O px - 92 0.236921 6 C pz 107 -0.210356 7 C pz + 137 0.382923 9 O pz 152 -0.356613 10 O pz + 60 -0.255721 4 O px 75 0.255721 5 O px + 92 0.232376 6 C pz 107 -0.216410 7 C pz - Vector 40 Occ=2.000000E+00 E=-4.713598E-01 Symmetry=e" - MO Center= 5.1E-02, -8.9E-01, 3.4E-17, r^2= 7.2E+00 + Vector 40 Occ=2.000000D+00 E=-4.713598D-01 Symmetry=e" + MO Center= 1.2D-01, -8.8D-01, 3.4D-15, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 167 -0.425536 11 O pz 122 -0.258236 8 C pz - 76 0.251997 5 O py 61 -0.251997 4 O py - 152 0.250679 10 O pz 137 0.174857 9 O pz - 170 -0.162288 11 O pz 107 0.152124 7 C pz + 167 0.426972 11 O pz 122 0.259107 8 C pz + 61 0.255721 4 O py 76 -0.255721 5 O py + 152 -0.236271 10 O pz 137 -0.190701 9 O pz + 170 0.162836 11 O pz - Vector 41 Occ=2.000000E+00 E=-4.706148E-01 Symmetry=a1' - MO Center= -2.5E-13, -2.6E-13, -1.0E-15, r^2= 3.5E+00 + Vector 41 Occ=2.000000D+00 E=-4.706161D-01 Symmetry=a1' + MO Center= -3.4D-15, 4.9D-16, -1.9D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -0.461364 1 Fe dzz 18 0.231252 1 Fe dyy - 15 0.231252 1 Fe dxx 121 -0.216479 8 C py - 105 -0.216479 7 C px 47 0.206792 3 C pz - 32 -0.206792 2 C pz 166 0.167526 11 O py - 150 0.167526 10 O px 91 0.158474 6 C py + 20 -0.461364 1 Fe dzz 15 0.231252 1 Fe dxx + 18 0.231252 1 Fe dyy 105 -0.216479 7 C px + 121 -0.216479 8 C py 32 -0.206790 2 C pz + 47 0.206790 3 C pz 150 0.167528 10 O px + 166 0.167528 11 O py 90 0.158474 6 C px - Vector 42 Occ=2.000000E+00 E=-4.558131E-01 Symmetry=e' - MO Center= -4.5E-01, 1.0E-01, 7.3E-15, r^2= 5.1E+00 + Vector 42 Occ=2.000000D+00 E=-4.558133D-01 Symmetry=e' + MO Center= -4.2D-01, -1.9D-01, 9.6D-14, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 105 -0.334834 7 C px 150 0.249465 10 O px - 60 -0.239091 4 O px 75 -0.239091 5 O px - 16 -0.237337 1 Fe dxy 18 -0.214503 1 Fe dyy - 15 0.214503 1 Fe dxx 121 0.184299 8 C py - 103 -0.180873 7 C s 135 0.163351 9 O px + 105 0.319849 7 C px 121 -0.263667 8 C py + 18 0.241106 1 Fe dyy 15 -0.241106 1 Fe dxx + 150 -0.225119 10 O px 60 0.204806 4 O px + 75 0.204806 5 O px 103 0.170429 7 C s + 166 0.170156 11 O py - Vector 43 Occ=2.000000E+00 E=-4.558131E-01 Symmetry=e' - MO Center= 4.5E-01, -1.0E-01, -1.7E-14, r^2= 5.1E+00 + Vector 43 Occ=2.000000D+00 E=-4.558133D-01 Symmetry=e' + MO Center= 4.2D-01, 1.9D-01, -1.4D-15, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.429006 1 Fe dxy 121 0.279651 8 C py - 76 0.239091 5 O py 61 0.239091 4 O py - 90 0.232431 6 C px 166 -0.230375 11 O py - 136 -0.201533 9 O py 91 0.196283 6 C py - 88 -0.158294 6 C s 118 0.154987 8 C s + 16 0.482211 1 Fe dxy 90 0.247687 6 C px + 91 0.234196 6 C py 121 0.206519 8 C py + 61 0.204806 4 O py 76 0.204806 5 O py + 136 -0.195488 9 O py 166 -0.185913 11 O py + 88 -0.177925 6 C s 135 -0.164628 9 O px - Vector 44 Occ=2.000000E+00 E=-4.390635E-01 Symmetry=a2" - MO Center= 2.7E-15, 1.7E-18, 7.8E-16, r^2= 5.9E+00 + Vector 44 Occ=2.000000D+00 E=-4.390637D-01 Symmetry=a2" + MO Center= 6.7D-15, -2.8D-15, 9.9D-16, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.297681 3 C pz 32 0.297681 2 C pz - 137 0.257650 9 O pz 167 0.257650 11 O pz - 152 0.257650 10 O pz 14 -0.224084 1 Fe pz + 32 0.297681 2 C pz 47 0.297681 3 C pz + 167 0.257650 11 O pz 137 0.257650 9 O pz + 152 0.257650 10 O pz 14 -0.224086 1 Fe pz 62 -0.210404 4 O pz 77 -0.210404 5 O pz - 11 -0.175940 1 Fe pz 43 0.173711 3 C s + 11 -0.175939 1 Fe pz 28 -0.173711 2 C s - Vector 45 Occ=2.000000E+00 E=-3.196141E-01 Symmetry=e" - MO Center= 7.2E-02, 1.1E-01, 1.9E-18, r^2= 2.4E+00 + Vector 45 Occ=2.000000D+00 E=-3.196134D-01 Symmetry=e" + MO Center= -1.2D-01, 5.4D-02, -9.1D-17, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -1.086676 1 Fe dxz 19 -0.870447 1 Fe dyz - 23 0.321870 1 Fe dxz 25 0.257824 1 Fe dyz - 137 -0.185342 9 O pz + 17 1.368655 1 Fe dxz 23 -0.405394 1 Fe dxz + 19 -0.255579 1 Fe dyz 75 -0.186820 5 O px + 60 0.186820 4 O px 152 -0.185915 10 O pz - Vector 46 Occ=2.000000E+00 E=-3.196141E-01 Symmetry=e" - MO Center= -7.2E-02, -1.1E-01, 1.2E-16, r^2= 2.4E+00 + Vector 46 Occ=2.000000D+00 E=-3.196134D-01 Symmetry=e" + MO Center= 1.2D-01, -5.4D-02, -5.5D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.086676 1 Fe dyz 17 -0.870447 1 Fe dxz - 25 -0.321870 1 Fe dyz 23 0.257824 1 Fe dxz - 167 -0.170750 11 O pz 152 0.150273 10 O pz + 19 -1.368655 1 Fe dyz 25 0.405394 1 Fe dyz + 17 -0.255579 1 Fe dxz 76 0.186820 5 O py + 61 -0.186820 4 O py 167 0.168196 11 O pz + 137 -0.153817 9 O pz - Vector 47 Occ=2.000000E+00 E=-2.612705E-01 Symmetry=e' - MO Center= 1.6E-01, -3.4E-01, -1.3E-15, r^2= 2.7E+00 + Vector 47 Occ=2.000000D+00 E=-2.612712D-01 Symmetry=e' + MO Center= -3.7D-01, -7.0D-02, 1.6D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.985403 1 Fe dxy 12 0.399151 1 Fe px - 15 -0.346200 1 Fe dxx 18 0.346200 1 Fe dyy - 165 -0.229828 11 O px 120 0.153474 8 C px + 16 1.150946 1 Fe dxy 13 0.358178 1 Fe py + 151 -0.231210 10 O py 12 0.189446 1 Fe px + 15 0.177313 1 Fe dxx 18 -0.177313 1 Fe dyy + 165 -0.173064 11 O px 106 0.156369 7 C py + 22 -0.151885 1 Fe dxy - Vector 48 Occ=2.000000E+00 E=-2.612705E-01 Symmetry=e' - MO Center= -1.6E-01, 3.4E-01, -2.0E-16, r^2= 2.7E+00 + Vector 48 Occ=2.000000D+00 E=-2.612712D-01 Symmetry=e' + MO Center= 3.7D-01, 7.0D-02, 3.8D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -0.692400 1 Fe dxy 15 -0.492702 1 Fe dxx - 18 0.492702 1 Fe dyy 13 -0.399151 1 Fe py - 151 0.202390 10 O py 135 -0.171095 9 O px + 15 -0.575473 1 Fe dxx 18 0.575473 1 Fe dyy + 12 0.358178 1 Fe px 16 0.354625 1 Fe dxy + 13 -0.189446 1 Fe py 136 0.178978 9 O py + 165 -0.156639 11 O px - Vector 49 Occ=0.000000E+00 E=-5.813766E-02 Symmetry=e" - MO Center= 4.0E-01, -2.4E-04, -2.6E-15, r^2= 4.5E+00 + Vector 49 Occ=0.000000D+00 E=-5.813745D-02 Symmetry=e" + MO Center= 3.7D-01, 1.5D-01, -7.9D-15, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.890352 1 Fe dyz 17 -0.368483 1 Fe dxz - 92 -0.289684 6 C pz 46 0.260895 3 C py - 31 -0.260895 2 C py 122 0.248846 8 C pz - 137 0.234652 9 O pz 95 -0.218593 6 C pz - 76 -0.206292 5 O py 61 0.206292 4 O py + 19 0.804290 1 Fe dyz 17 0.530688 1 Fe dxz + 92 0.307206 6 C pz 137 -0.248844 9 O pz + 46 -0.235676 3 C py 31 0.235676 2 C py + 95 0.231811 6 C pz 122 -0.208129 8 C pz + 140 -0.192206 9 O pz 76 0.186351 5 O py - Vector 50 Occ=0.000000E+00 E=-5.813766E-02 Symmetry=e" - MO Center= -4.0E-01, 2.4E-04, 8.2E-17, r^2= 4.5E+00 + Vector 50 Occ=0.000000D+00 E=-5.813745D-02 Symmetry=e" + MO Center= -3.7D-01, -1.5D-01, -3.9D-17, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.890352 1 Fe dxz 19 -0.368483 1 Fe dyz - 107 -0.310921 7 C pz 30 0.260895 2 C px - 45 -0.260895 3 C px 152 0.251854 10 O pz - 110 -0.234617 7 C pz 75 0.206292 5 O px - 60 -0.206292 4 O px 155 0.194531 10 O pz + 17 -0.804290 1 Fe dxz 19 0.530688 1 Fe dyz + 107 0.297529 7 C pz 152 -0.241006 10 O pz + 45 0.235676 3 C px 30 -0.235676 2 C px + 122 -0.234567 8 C pz 110 0.224509 7 C pz + 167 0.190005 11 O pz 75 -0.186351 5 O px - Vector 51 Occ=0.000000E+00 E=-4.798346E-02 Symmetry=e' - MO Center= 2.8E-02, 4.6E-02, -4.2E-15, r^2= 5.2E+00 + Vector 51 Occ=0.000000D+00 E=-4.798382D-02 Symmetry=e' + MO Center= 1.9D-02, 5.1D-02, 2.4D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 -0.482808 6 C s 16 -0.482521 1 Fe dxy - 45 0.384122 3 C px 30 0.384122 2 C px - 22 0.308304 1 Fe dxy 46 0.303640 3 C py - 31 0.303640 2 C py 104 0.290333 7 C s - 48 0.275228 3 C px 33 0.275228 2 C px + 89 -0.475098 6 C s 16 -0.474833 1 Fe dxy + 30 0.411619 2 C px 45 0.411619 3 C px + 104 0.326579 7 C s 22 0.303366 1 Fe dxy + 33 0.294930 2 C px 48 0.294930 3 C px + 60 -0.269999 4 O px 75 -0.269999 5 O px - Vector 52 Occ=0.000000E+00 E=-4.798346E-02 Symmetry=e' - MO Center= -2.8E-02, -4.6E-02, 6.4E-15, r^2= 5.2E+00 + Vector 52 Occ=0.000000D+00 E=-4.798382D-02 Symmetry=e' + MO Center= -1.9D-02, -5.1D-02, 1.1D-14, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 -0.446373 8 C s 104 0.389875 7 C s - 31 -0.384122 2 C py 46 -0.384122 3 C py - 45 0.303640 3 C px 30 0.303640 2 C px - 34 -0.275228 2 C py 49 -0.275228 3 C py - 61 0.251964 4 O py 76 0.251964 5 O py + 119 -0.462849 8 C s 31 -0.411619 2 C py + 46 -0.411619 3 C py 104 0.360046 7 C s + 34 -0.294930 2 C py 49 -0.294930 3 C py + 61 0.269999 4 O py 76 0.269999 5 O py + 45 0.265173 3 C px 30 0.265173 2 C px - Vector 53 Occ=0.000000E+00 E=-4.229868E-02 Symmetry=a2" - MO Center= 6.9E-16, 1.5E-15, 1.8E-16, r^2= 5.6E+00 + Vector 53 Occ=0.000000D+00 E=-4.229900D-02 Symmetry=a2" + MO Center= -3.6D-14, -7.3D-14, -7.3D-15, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.421372 2 C s 44 -0.421372 3 C s - 92 -0.395299 6 C pz 107 -0.395299 7 C pz - 122 -0.395299 8 C pz 95 -0.297391 6 C pz - 110 -0.297391 7 C pz 125 -0.297391 8 C pz - 14 -0.283486 1 Fe pz 137 0.270818 9 O pz + 44 0.421371 3 C s 29 -0.421371 2 C s + 122 0.395299 8 C pz 107 0.395299 7 C pz + 92 0.395299 6 C pz 125 0.297393 8 C pz + 110 0.297393 7 C pz 95 0.297393 6 C pz + 14 0.283481 1 Fe pz 167 -0.270818 11 O pz - Vector 54 Occ=0.000000E+00 E=-3.767554E-02 Symmetry=a2' - MO Center= 2.2E-13, 1.9E-13, 6.1E-17, r^2= 5.7E+00 + Vector 54 Occ=0.000000D+00 E=-3.767586D-02 Symmetry=a2' + MO Center= -6.1D-16, -1.1D-15, -1.8D-29, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 120 -0.421227 8 C px 106 0.421227 7 C py - 123 -0.309370 8 C px 109 0.309370 7 C py - 91 -0.308359 6 C py 90 0.308359 6 C px - 165 0.271942 11 O px 151 -0.271942 10 O py + 109 0.309370 7 C py 123 -0.309370 8 C px + 90 0.308359 6 C px 91 -0.308359 6 C py + 165 0.271941 11 O px 151 -0.271941 10 O py 168 0.232770 11 O px 154 -0.232770 10 O py - Vector 55 Occ=0.000000E+00 E=-3.734675E-02 Symmetry=a1' - MO Center= -2.4E-15, -2.3E-15, -2.5E-16, r^2= 2.1E+00 + Vector 55 Occ=0.000000D+00 E=-3.734804D-02 Symmetry=a1' + MO Center= 1.9D-15, -3.4D-15, 6.4D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -0.869534 1 Fe dzz 18 0.421929 1 Fe dyy - 15 0.421929 1 Fe dxx 44 -0.235564 3 C s - 29 -0.235564 2 C s 119 0.227996 8 C s - 104 0.227996 7 C s 89 0.227996 6 C s - 26 -0.176902 1 Fe dzz 43 -0.160290 3 C s + 20 -0.869532 1 Fe dzz 18 0.421930 1 Fe dyy + 15 0.421930 1 Fe dxx 29 -0.235572 2 C s + 44 -0.235572 3 C s 119 0.228001 8 C s + 89 0.228001 6 C s 104 0.228001 7 C s + 26 -0.176895 1 Fe dzz 28 -0.160290 2 C s - Vector 56 Occ=0.000000E+00 E=-2.766227E-02 Symmetry=e' - MO Center= -1.2E-01, -6.3E-01, 6.7E-16, r^2= 4.2E+00 + Vector 56 Occ=0.000000D+00 E=-2.766235D-02 Symmetry=e' + MO Center= 5.9D-01, 2.6D-01, 3.5D-16, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -0.887045 1 Fe dxy 120 0.444893 8 C px - 165 -0.307839 11 O px 123 0.306383 8 C px - 106 0.301429 7 C py 168 -0.243482 11 O px - 109 0.215028 7 C py 151 -0.204583 10 O py - 154 -0.162710 10 O py 89 -0.158525 6 C s + 18 0.456739 1 Fe dyy 15 -0.456739 1 Fe dxx + 90 -0.337282 6 C px 91 0.323718 6 C py + 120 -0.308512 8 C px 135 0.237902 9 O px + 94 0.227220 6 C py 93 -0.223832 6 C px + 136 -0.221695 9 O py 165 0.219689 11 O px - Vector 57 Occ=0.000000E+00 E=-2.766227E-02 Symmetry=e' - MO Center= 1.2E-01, 6.3E-01, -6.5E-16, r^2= 4.2E+00 + Vector 57 Occ=0.000000D+00 E=-2.766235D-02 Symmetry=e' + MO Center= -5.9D-01, -2.6D-01, -4.9D-16, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.443523 1 Fe dyy 15 -0.443523 1 Fe dxx - 106 0.346615 7 C py 91 0.332003 6 C py - 90 -0.309866 6 C px 16 -0.276078 1 Fe dxy - 151 -0.245623 10 O py 136 -0.236373 9 O py - 109 0.227904 7 C py 93 -0.221765 6 C px + 16 -0.913478 1 Fe dxy 106 0.428238 7 C py + 120 0.340328 8 C px 109 0.296464 7 C py + 151 -0.295483 10 O py 123 0.240484 8 C px + 154 -0.233896 10 O py 165 -0.232211 11 O px + 168 -0.184401 11 O px 89 -0.163250 6 C s - Vector 58 Occ=0.000000E+00 E= 4.416235E-03 Symmetry=e" - MO Center= -4.1E-01, 3.4E-01, 2.3E-16, r^2= 5.3E+00 + Vector 58 Occ=0.000000D+00 E= 4.415671D-03 Symmetry=e" + MO Center= 3.1D-01, -4.4D-01, -3.2D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 0.487757 7 C pz 110 0.481482 7 C pz - 30 0.408007 2 C px 45 -0.408007 3 C px - 92 -0.333900 6 C pz 95 -0.329605 6 C pz - 48 -0.288747 3 C px 33 0.288747 2 C px - 155 -0.283314 10 O pz 152 -0.273087 10 O pz + 122 -0.491098 8 C pz 125 -0.484783 8 C pz + 46 0.407015 3 C py 31 -0.407015 2 C py + 92 0.320721 6 C pz 95 0.316596 6 C pz + 49 0.288044 3 C py 34 -0.288044 2 C py + 170 0.285255 11 O pz 167 0.274958 11 O pz - Vector 59 Occ=0.000000E+00 E= 4.416235E-03 Symmetry=e" - MO Center= 4.1E-01, -3.4E-01, 6.2E-16, r^2= 5.3E+00 + Vector 59 Occ=0.000000D+00 E= 4.415671D-03 Symmetry=e" + MO Center= -3.1D-01, 4.4D-01, -1.7D-16, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 122 0.474384 8 C pz 125 0.468281 8 C pz - 31 0.408007 2 C py 46 -0.408007 3 C py - 92 -0.370436 6 C pz 95 -0.365670 6 C pz - 34 0.288747 2 C py 49 -0.288747 3 C py - 170 -0.275546 11 O pz 167 -0.265600 11 O pz + 107 -0.468704 7 C pz 110 -0.462676 7 C pz + 45 0.407015 3 C px 30 -0.407015 2 C px + 92 0.381903 6 C pz 95 0.376992 6 C pz + 33 -0.288044 2 C px 48 0.288044 3 C px + 155 0.272248 10 O pz 152 0.262420 10 O pz - Vector 60 Occ=0.000000E+00 E= 3.272073E-02 Symmetry=a1' - MO Center= 9.2E-15, 8.9E-15, 1.3E-16, r^2= 1.1E+01 + Vector 60 Occ=0.000000D+00 E= 3.272098D-02 Symmetry=a1' + MO Center= 1.6D-14, 3.8D-15, -1.0D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -3.376370 1 Fe s 4 0.751297 1 Fe s - 21 0.435709 1 Fe dxx 24 0.435709 1 Fe dyy - 29 0.374753 2 C s 44 0.374753 3 C s - 26 0.321100 1 Fe dzz 89 0.275032 6 C s - 104 0.275032 7 C s 119 0.275032 8 C s + 5 -3.376344 1 Fe s 4 0.751290 1 Fe s + 24 0.435702 1 Fe dyy 21 0.435702 1 Fe dxx + 44 0.374762 3 C s 29 0.374762 2 C s + 26 0.321076 1 Fe dzz 104 0.275031 7 C s + 119 0.275031 8 C s 89 0.275031 6 C s - Vector 61 Occ=0.000000E+00 E= 1.338211E-01 Symmetry=a2" - MO Center= -1.3E-16, 1.9E-18, -8.1E-16, r^2= 1.0E+01 + Vector 61 Occ=0.000000D+00 E= 1.338210D-01 Symmetry=a2" + MO Center= 1.4D-16, -6.7D-16, 1.1D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.559053 2 C pz 50 1.559053 3 C pz - 59 -1.028025 4 O s 74 1.028025 5 O s - 14 0.788739 1 Fe pz 110 0.423956 7 C pz - 125 0.423956 8 C pz 95 0.423956 6 C pz - 44 0.273952 3 C s 29 -0.273952 2 C s + 35 -1.559044 2 C pz 50 -1.559044 3 C pz + 59 1.028019 4 O s 74 -1.028019 5 O s + 14 -0.788727 1 Fe pz 95 -0.423957 6 C pz + 110 -0.423957 7 C pz 125 -0.423957 8 C pz + 29 0.273943 2 C s 44 -0.273943 3 C s - Vector 62 Occ=0.000000E+00 E= 1.567599E-01 Symmetry=e' - MO Center= -8.0E-02, -1.0E+00, -1.0E-18, r^2= 9.5E+00 + Vector 62 Occ=0.000000D+00 E= 1.567596D-01 Symmetry=e' + MO Center= 1.0D+00, -8.9D-02, 1.3D-15, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 1.525317 8 C py 164 1.345251 11 O s - 108 -0.943772 7 C px 149 -0.873817 10 O s - 94 0.577664 6 C py 109 0.472513 7 C py - 134 -0.471434 9 O s 123 -0.457354 8 C px - 34 0.391940 2 C py 49 0.391940 3 C py + 124 -1.319637 8 C py 134 1.236853 9 O s + 164 -1.118820 11 O s 94 -1.117454 6 C py + 93 -0.952179 6 C px 49 -0.405818 3 C py + 34 -0.405818 2 C py 89 -0.316390 6 C s + 119 0.286197 8 C s 109 -0.229565 7 C py - Vector 63 Occ=0.000000E+00 E= 1.567599E-01 Symmetry=e' - MO Center= 8.0E-02, 1.0E+00, 2.1E-16, r^2= 9.5E+00 + Vector 63 Occ=0.000000D+00 E= 1.567596D-01 Symmetry=e' + MO Center= -1.0D+00, 8.9D-02, 1.5D-16, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 -1.281180 9 O s 108 1.244483 7 C px - 93 1.139332 6 C px 149 1.048864 10 O s - 94 1.004481 6 C py 33 0.391940 2 C px - 48 0.391940 3 C px 124 0.335935 8 C py - 89 0.327713 6 C s 104 -0.268289 7 C s + 108 1.548206 7 C px 149 1.360048 10 O s + 124 -0.835449 8 C py 164 -0.782244 11 O s + 93 0.660317 6 C px 134 -0.577805 9 O s + 123 0.458134 8 C px 109 -0.439556 7 C py + 48 0.405818 3 C px 33 0.405818 2 C px - Vector 64 Occ=0.000000E+00 E= 1.847909E-01 Symmetry=a1' - MO Center= 3.8E-14, 3.6E-14, -1.9E-15, r^2= 8.9E+00 + Vector 64 Occ=0.000000D+00 E= 1.847921D-01 Symmetry=a1' + MO Center= -1.5D-14, 5.5D-14, 5.8D-15, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -2.465953 1 Fe dzz 44 1.836234 3 C s - 29 1.836234 2 C s 104 -1.348816 7 C s - 119 -1.348816 8 C s 89 -1.348816 6 C s - 21 1.194724 1 Fe dxx 24 1.194724 1 Fe dyy - 50 1.056263 3 C pz 35 -1.056263 2 C pz + 26 2.465927 1 Fe dzz 29 -1.836194 2 C s + 44 -1.836194 3 C s 119 1.348807 8 C s + 89 1.348807 6 C s 104 1.348807 7 C s + 24 -1.194690 1 Fe dyy 21 -1.194690 1 Fe dxx + 35 1.056280 2 C pz 50 -1.056280 3 C pz - Vector 65 Occ=0.000000E+00 E= 2.349075E-01 Symmetry=e' - MO Center= 4.0E-01, 5.8E-01, -1.5E-15, r^2= 6.5E+00 + Vector 65 Occ=0.000000D+00 E= 2.349075D-01 Symmetry=e' + MO Center= -5.0D-01, -4.9D-01, 5.3D-17, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 -2.091168 8 C s 104 1.875062 7 C s - 21 -1.560518 1 Fe dxx 24 1.560518 1 Fe dyy - 13 -1.441519 1 Fe py 12 1.192901 1 Fe px - 124 -0.867973 8 C py 108 0.766735 7 C px - 91 -0.405668 6 C py 90 0.405306 6 C px + 22 -3.134845 1 Fe dxy 89 2.300030 6 C s + 13 -1.331184 1 Fe py 12 -1.314910 1 Fe px + 119 -1.162265 8 C s 104 -1.137765 7 C s + 94 -0.718621 6 C py 93 -0.716736 6 C px + 124 -0.543800 8 C py 108 -0.533702 7 C px - Vector 66 Occ=0.000000E+00 E= 2.349075E-01 Symmetry=e' - MO Center= -4.0E-01, -5.8E-01, -4.8E-17, r^2= 6.5E+00 + Vector 66 Occ=0.000000D+00 E= 2.349075D-01 Symmetry=e' + MO Center= 5.0D-01, 4.9D-01, 1.1D-16, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -3.121036 1 Fe dxy 89 2.289904 6 C s - 12 -1.441519 1 Fe px 104 -1.332105 7 C s - 13 -1.192901 1 Fe py 119 -0.957799 8 C s - 93 -0.728902 6 C px 94 -0.700111 6 C py - 108 -0.613505 7 C px 120 -0.505540 8 C px + 104 1.998957 7 C s 119 -1.984812 8 C s + 21 -1.567422 1 Fe dxx 24 1.567422 1 Fe dyy + 12 1.331184 1 Fe px 13 -1.314910 1 Fe py + 108 0.824296 7 C px 124 -0.817670 8 C py + 90 0.407291 6 C px 91 -0.407267 6 C py - Vector 67 Occ=0.000000E+00 E= 2.598488E-01 Symmetry=a1' - MO Center= -1.2E-13, 6.5E-13, -2.2E-14, r^2= 1.0E+01 + Vector 67 Occ=0.000000D+00 E= 2.598493D-01 Symmetry=a1' + MO Center= -7.8D-15, -3.3D-14, -2.1D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 108 0.956790 7 C px 124 0.956790 8 C py - 89 -0.956114 6 C s 119 -0.956114 8 C s - 104 -0.956114 7 C s 134 0.940295 9 O s - 164 0.940295 11 O s 149 0.940295 10 O s - 24 0.858467 1 Fe dyy 21 0.858467 1 Fe dxx + 124 -0.956784 8 C py 108 -0.956784 7 C px + 104 0.956135 7 C s 89 0.956135 6 C s + 119 0.956135 8 C s 149 -0.940296 10 O s + 164 -0.940296 11 O s 134 -0.940296 9 O s + 21 -0.858482 1 Fe dxx 24 -0.858482 1 Fe dyy - Vector 68 Occ=0.000000E+00 E= 2.714066E-01 Symmetry=e" - MO Center= 1.7E-01, -1.1E-01, 2.7E-16, r^2= 7.3E+00 + Vector 68 Occ=0.000000D+00 E= 2.714057D-01 Symmetry=e" + MO Center= -1.6D-01, 1.2D-01, -1.3D-15, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 5.746413 1 Fe dyz 125 1.763933 8 C pz - 95 -1.469166 6 C pz 49 1.450103 3 C py - 34 -1.450103 2 C py 23 0.606639 1 Fe dxz - 110 -0.294767 7 C pz 19 0.287529 1 Fe dyz - 122 -0.255389 8 C pz 170 -0.241091 11 O pz + 23 -5.763539 1 Fe dxz 110 -1.855700 7 C pz + 48 -1.454403 3 C px 33 1.454403 2 C px + 95 1.237207 6 C pz 125 0.618492 8 C pz + 25 0.413546 1 Fe dyz 17 -0.288386 1 Fe dxz + 107 0.268667 7 C pz 155 0.253637 10 O pz - Vector 69 Occ=0.000000E+00 E= 2.714066E-01 Symmetry=e" - MO Center= -1.7E-01, 1.1E-01, 6.9E-16, r^2= 7.3E+00 + Vector 69 Occ=0.000000D+00 E= 2.714057D-01 Symmetry=e" + MO Center= 1.6D-01, -1.2D-01, -6.7D-16, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -5.746413 1 Fe dxz 110 -1.866630 7 C pz - 33 1.450103 2 C px 48 -1.450103 3 C px - 95 1.188591 6 C pz 125 0.678040 8 C pz - 25 0.606639 1 Fe dyz 17 -0.287529 1 Fe dxz - 107 0.270258 7 C pz 155 0.255127 10 O pz + 25 -5.763539 1 Fe dyz 125 -1.785691 8 C pz + 34 1.454403 2 C py 49 -1.454403 3 C py + 95 1.428476 6 C pz 23 -0.413546 1 Fe dxz + 110 0.357215 7 C pz 19 -0.288386 1 Fe dyz + 122 0.258531 8 C pz 170 0.244068 11 O pz - Vector 70 Occ=0.000000E+00 E= 2.950052E-01 Symmetry=a1' - MO Center= -2.5E-14, 2.2E-14, 3.9E-16, r^2= 9.0E+00 + Vector 70 Occ=0.000000D+00 E= 2.950052D-01 Symmetry=a1' + MO Center= -2.0D-15, -4.9D-15, 1.5D-16, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 5.529660 1 Fe s 26 -2.802841 1 Fe dzz - 24 -1.842445 1 Fe dyy 21 -1.842445 1 Fe dxx - 4 -0.600245 1 Fe s 44 0.531981 3 C s - 29 0.531981 2 C s 74 -0.383185 5 O s - 59 -0.383185 4 O s 50 -0.365018 3 C pz + 5 5.529653 1 Fe s 26 -2.802911 1 Fe dzz + 21 -1.842435 1 Fe dxx 24 -1.842435 1 Fe dyy + 4 -0.600265 1 Fe s 29 0.532056 2 C s + 44 0.532056 3 C s 59 -0.383214 4 O s + 74 -0.383214 5 O s 50 -0.365038 3 C pz - Vector 71 Occ=0.000000E+00 E= 3.113854E-01 Symmetry=e" - MO Center= 8.5E-02, -2.0E-02, 3.1E-15, r^2= 6.5E+00 + Vector 71 Occ=0.000000D+00 E= 3.113840D-01 Symmetry=e" + MO Center= -6.2D-02, 6.2D-02, -2.1D-15, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.064710 1 Fe dxz 30 -0.524711 2 C px - 45 0.524711 3 C px 33 0.465522 2 C px - 48 -0.465522 3 C px 107 0.360235 7 C pz - 25 -0.302085 1 Fe dyz 110 0.255942 7 C pz - 155 -0.208348 10 O pz 122 -0.184691 8 C pz + 25 -1.106616 1 Fe dyz 31 0.545420 2 C py + 46 -0.545420 3 C py 49 0.483923 3 C py + 34 -0.483923 2 C py 122 -0.347894 8 C pz + 92 0.255055 6 C pz 125 -0.247128 8 C pz + 170 0.201203 11 O pz 95 0.181179 6 C pz - Vector 72 Occ=0.000000E+00 E= 3.113854E-01 Symmetry=e" - MO Center= -8.5E-02, 2.0E-02, -3.2E-17, r^2= 6.5E+00 + Vector 72 Occ=0.000000D+00 E= 3.113840D-01 Symmetry=e" + MO Center= 6.2D-02, -6.2D-02, 6.6D-17, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.064710 1 Fe dyz 31 -0.524711 2 C py - 46 0.524711 3 C py 49 -0.465522 3 C py - 34 0.465522 2 C py 92 -0.314613 6 C pz - 122 0.309332 8 C pz 23 0.302085 1 Fe dxz - 95 -0.223528 6 C pz 125 0.219776 8 C pz + 23 -1.106616 1 Fe dxz 30 0.545420 2 C px + 45 -0.545420 3 C px 33 -0.483923 2 C px + 48 0.483923 3 C px 107 -0.348113 7 C pz + 92 0.254458 6 C pz 110 -0.247283 7 C pz + 155 0.201329 10 O pz 95 0.180755 6 C pz - Vector 73 Occ=0.000000E+00 E= 3.431403E-01 Symmetry=a2" - MO Center= -1.3E-14, -2.5E-15, 1.9E-14, r^2= 1.1E+01 + Vector 73 Occ=0.000000D+00 E= 3.431391D-01 Symmetry=a2" + MO Center= 1.7D-16, 4.5D-15, 1.1D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -2.483293 1 Fe pz 35 -1.471751 2 C pz - 50 -1.471751 3 C pz 59 0.814539 4 O s - 74 -0.814539 5 O s 110 0.759755 7 C pz - 125 0.759755 8 C pz 95 0.759755 6 C pz - 29 0.751431 2 C s 44 -0.751431 3 C s + 14 -2.483282 1 Fe pz 35 -1.471747 2 C pz + 50 -1.471747 3 C pz 59 0.814537 4 O s + 74 -0.814537 5 O s 95 0.759755 6 C pz + 125 0.759755 8 C pz 110 0.759755 7 C pz + 44 -0.751420 3 C s 29 0.751420 2 C s - Vector 74 Occ=0.000000E+00 E= 3.456013E-01 Symmetry=e' - MO Center= -3.6E-01, -3.4E-01, -1.8E-15, r^2= 8.6E+00 + Vector 74 Occ=0.000000D+00 E= 3.456019D-01 Symmetry=e' + MO Center= 4.6D-01, 1.9D-01, -3.2D-15, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.588960 1 Fe dxx 24 -1.588960 1 Fe dyy - 12 1.270479 1 Fe px 13 -1.225762 1 Fe py - 108 1.195758 7 C px 124 -1.184892 8 C py - 94 0.923942 6 C py 93 -0.892928 6 C px - 149 0.852618 10 O s 164 -0.835162 11 O s + 22 3.118364 1 Fe dxy 13 -1.466211 1 Fe py + 109 1.276951 7 C py 123 1.143044 8 C px + 93 -1.025181 6 C px 12 -0.983262 1 Fe px + 134 0.956186 9 O s 89 -0.826956 6 C s + 94 -0.673675 6 C py 164 -0.641361 11 O s - Vector 75 Occ=0.000000E+00 E= 3.456013E-01 Symmetry=e' - MO Center= 3.6E-01, 3.4E-01, -1.7E-16, r^2= 8.6E+00 + Vector 75 Occ=0.000000D+00 E= 3.456019D-01 Symmetry=e' + MO Center= -4.6D-01, -1.9D-01, -8.8D-16, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -3.177919 1 Fe dxy 13 1.270479 1 Fe py - 109 -1.239314 7 C py 123 -1.226915 8 C px - 12 1.225762 1 Fe px 134 -0.974440 9 O s - 93 0.881919 6 C px 94 0.849372 6 C py - 89 0.842748 6 C s 34 -0.543818 2 C py + 21 1.559182 1 Fe dxx 24 -1.559182 1 Fe dyy + 12 1.466211 1 Fe px 108 1.226700 7 C px + 124 -1.109345 8 C py 94 1.058880 6 C py + 13 -0.983262 1 Fe py 149 0.922344 10 O s + 104 -0.797688 7 C s 164 -0.733818 11 O s - Vector 76 Occ=0.000000E+00 E= 3.734213E-01 Symmetry=a1' - MO Center= 8.2E-13, 4.9E-13, -7.5E-14, r^2= 1.2E+01 + Vector 76 Occ=0.000000D+00 E= 3.734220D-01 Symmetry=a1' + MO Center= 9.1D-14, -5.8D-14, 1.5D-13, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 -4.784426 3 C s 29 -4.784426 2 C s - 26 4.168231 1 Fe dzz 5 1.834844 1 Fe s - 74 1.581448 5 O s 59 1.581448 4 O s - 24 -1.247798 1 Fe dyy 21 -1.247798 1 Fe dxx - 80 0.911162 5 O pz 65 -0.911162 4 O pz + 29 4.784428 2 C s 44 4.784428 3 C s + 26 -4.168209 1 Fe dzz 5 -1.834918 1 Fe s + 59 -1.581438 4 O s 74 -1.581438 5 O s + 24 1.247835 1 Fe dyy 21 1.247835 1 Fe dxx + 65 0.911161 4 O pz 80 -0.911161 5 O pz - Vector 77 Occ=0.000000E+00 E= 3.845110E-01 Symmetry=a2' - MO Center= 7.6E-13, 6.8E-13, -3.6E-30, r^2= 8.3E+00 + Vector 77 Occ=0.000000D+00 E= 3.845110D-01 Symmetry=a2' + MO Center= 2.2D-15, -1.6D-15, 3.6D-30, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 123 0.822966 8 C px 109 -0.822966 7 C py - 94 0.602453 6 C py 93 -0.602453 6 C px - 120 -0.425295 8 C px 106 0.425295 7 C py - 90 0.311338 6 C px 91 -0.311338 6 C py - 108 -0.220513 7 C px 124 0.220513 8 C py + 123 -0.822967 8 C px 109 0.822967 7 C py + 94 -0.602454 6 C py 93 0.602454 6 C px + 106 -0.425295 7 C py 120 0.425295 8 C px + 90 -0.311338 6 C px 91 0.311338 6 C py + 108 0.220513 7 C px 124 -0.220513 8 C py - Vector 78 Occ=0.000000E+00 E= 3.932122E-01 Symmetry=e' - MO Center= 5.3E-01, 5.5E-01, 2.1E-16, r^2= 7.4E+00 + Vector 78 Occ=0.000000D+00 E= 3.932118D-01 Symmetry=e' + MO Center= -5.5D-01, -5.3D-01, 1.4D-15, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.975558 1 Fe dxx 24 1.975558 1 Fe dyy - 93 1.616299 6 C px 94 -1.608693 6 C py - 109 -1.024780 7 C py 123 0.977492 8 C px - 13 0.876683 1 Fe py 12 -0.855841 1 Fe px - 108 -0.672682 7 C px 124 0.665580 8 C py + 22 3.951385 1 Fe dxy 109 1.971421 7 C py + 123 1.959766 8 C px 13 -0.871354 1 Fe py + 12 -0.861269 1 Fe px 49 -0.407695 3 C py + 34 -0.407695 2 C py 33 -0.402976 2 C px + 48 -0.402976 3 C px 93 -0.325571 6 C px - Vector 79 Occ=0.000000E+00 E= 3.932122E-01 Symmetry=e' - MO Center= -5.3E-01, -5.5E-01, -2.7E-15, r^2= 7.4E+00 + Vector 79 Occ=0.000000D+00 E= 3.932118D-01 Symmetry=e' + MO Center= 5.5D-01, 5.3D-01, 2.1D-16, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -3.951117 1 Fe dxy 123 -1.977508 8 C px - 109 -1.953422 7 C py 12 0.876683 1 Fe px - 13 0.855841 1 Fe py 48 0.410192 3 C px - 33 0.410192 2 C px 49 0.400440 3 C py - 34 0.400440 2 C py 94 0.335560 6 C py + 21 1.975692 1 Fe dxx 24 -1.975692 1 Fe dyy + 94 1.614442 6 C py 93 -1.610761 6 C px + 123 -1.012642 8 C px 109 0.989759 7 C py + 12 0.871354 1 Fe px 13 -0.861269 1 Fe py + 124 -0.670894 8 C py 108 0.667457 7 C px - Vector 80 Occ=0.000000E+00 E= 4.653032E-01 Symmetry=e' - MO Center= -1.3E-01, -1.3E-01, -3.6E-14, r^2= 7.3E+00 + Vector 80 Occ=0.000000D+00 E= 4.653036D-01 Symmetry=e' + MO Center= 1.8D-01, 2.5D-02, 1.2D-13, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 -4.654680 7 C s 119 4.640815 8 C s - 21 3.320311 1 Fe dxx 24 -3.320311 1 Fe dyy - 12 -2.631491 1 Fe px 13 2.617928 1 Fe py - 93 -1.448214 6 C px 94 1.443191 6 C py - 123 -1.299515 8 C px 109 1.291597 7 C py + 22 6.297001 1 Fe dxy 89 -5.089066 6 C s + 119 4.020246 8 C s 13 3.322277 1 Fe py + 109 1.864446 7 C py 12 1.655526 1 Fe px + 94 1.380767 6 C py 124 1.345227 8 C py + 104 1.068820 7 C s 21 1.054234 1 Fe dxx - Vector 81 Occ=0.000000E+00 E= 4.653032E-01 Symmetry=e' - MO Center= 1.3E-01, 1.3E-01, -2.0E-16, r^2= 7.3E+00 + Vector 81 Occ=0.000000D+00 E= 4.653036D-01 Symmetry=e' + MO Center= -1.8D-01, -2.5D-02, 8.3D-17, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -6.640622 1 Fe dxy 89 5.366757 6 C s - 119 -2.695386 8 C s 104 -2.671371 7 C s - 13 -2.631491 1 Fe py 12 -2.617928 1 Fe px - 109 -1.535737 7 C py 123 -1.529042 8 C px - 124 -1.124470 8 C py 108 -1.119895 7 C px + 104 5.259263 7 C s 119 -3.555257 8 C s + 12 3.322277 1 Fe px 21 -3.148501 1 Fe dxx + 24 3.148501 1 Fe dyy 22 2.108468 1 Fe dxy + 123 1.715066 8 C px 89 -1.704007 6 C s + 93 1.679526 6 C px 13 -1.655526 1 Fe py - Vector 82 Occ=0.000000E+00 E= 4.660717E-01 Symmetry=a2" - MO Center= -2.1E-16, -3.6E-16, 6.9E-14, r^2= 5.7E+00 + Vector 82 Occ=0.000000D+00 E= 4.660725D-01 Symmetry=a2" + MO Center= 7.8D-15, -2.5D-14, -8.4D-14, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 4.705611 1 Fe pz 29 -3.549249 2 C s - 44 3.549249 3 C s 50 1.821971 3 C pz - 35 1.821971 2 C pz 65 -0.602328 4 O pz - 80 -0.602328 5 O pz 77 -0.321104 5 O pz - 62 -0.321104 4 O pz 11 0.319125 1 Fe pz + 14 -4.705612 1 Fe pz 44 -3.549251 3 C s + 29 3.549251 2 C s 35 -1.821971 2 C pz + 50 -1.821971 3 C pz 80 0.602324 5 O pz + 65 0.602324 4 O pz 62 0.321104 4 O pz + 77 0.321104 5 O pz 11 -0.319126 1 Fe pz - Vector 83 Occ=0.000000E+00 E= 4.708469E-01 Symmetry=e" - MO Center= -3.5E-01, -3.3E-02, 5.4E-14, r^2= 9.0E+00 + Vector 83 Occ=0.000000D+00 E= 4.708456D-01 Symmetry=e" + MO Center= -1.9D-01, 3.0D-01, -1.5D-13, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 3.162521 1 Fe dxz 33 -1.722394 2 C px - 48 1.722394 3 C px 25 -1.485979 1 Fe dyz - 34 0.809304 2 C py 49 -0.809304 3 C py - 110 -0.516111 7 C pz 107 0.451346 7 C pz - 125 0.338215 8 C pz 122 -0.295774 8 C pz + 23 -3.474957 1 Fe dxz 48 -1.892552 3 C px + 33 1.892552 2 C px 110 0.489442 7 C pz + 107 -0.428026 7 C pz 95 -0.407619 6 C pz + 25 -0.366603 1 Fe dyz 92 0.356470 6 C pz + 75 0.268407 5 O px 60 -0.268407 4 O px - Vector 84 Occ=0.000000E+00 E= 4.708469E-01 Symmetry=e" - MO Center= 3.5E-01, 3.3E-02, -1.5E-14, r^2= 9.0E+00 + Vector 84 Occ=0.000000D+00 E= 4.708456D-01 Symmetry=e" + MO Center= 1.9D-01, -3.0D-01, 2.6D-14, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 3.162521 1 Fe dyz 49 1.722394 3 C py - 34 -1.722394 2 C py 23 1.485979 1 Fe dxz - 33 -0.809304 2 C px 48 0.809304 3 C px - 95 0.493245 6 C pz 92 -0.431350 6 C pz - 125 -0.400685 8 C pz 122 0.350404 8 C pz + 25 3.474957 1 Fe dyz 34 -1.892552 2 C py + 49 1.892552 3 C py 125 -0.517918 8 C pz + 122 0.452929 8 C pz 23 -0.366603 1 Fe dxz + 95 0.329820 6 C pz 92 -0.288433 6 C pz + 61 0.268407 4 O py 76 -0.268407 5 O py - Vector 85 Occ=0.000000E+00 E= 5.081524E-01 Symmetry=a1' - MO Center= 1.6E-13, 6.3E-14, -9.1E-16, r^2= 1.1E+01 + Vector 85 Occ=0.000000D+00 E= 5.081525D-01 Symmetry=a1' + MO Center= 1.0D-13, 1.9D-13, -5.5D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -3.377997 1 Fe s 4 2.131433 1 Fe s - 26 1.516126 1 Fe dzz 119 1.168722 8 C s - 104 1.168722 7 C s 89 1.168722 6 C s - 169 -0.821568 11 O py 153 -0.821568 10 O px - 21 0.627389 1 Fe dxx 24 0.627389 1 Fe dyy + 5 3.377989 1 Fe s 4 -2.131419 1 Fe s + 26 -1.516131 1 Fe dzz 119 -1.168721 8 C s + 104 -1.168721 7 C s 89 -1.168721 6 C s + 153 0.821573 10 O px 169 0.821573 11 O py + 21 -0.627391 1 Fe dxx 24 -0.627391 1 Fe dyy center of mass @@ -4155,9 +4150,9 @@ case t21 --- Default DFT (energy) with Becke '88 and Perdew '91 moments of inertia (a.u.) ------------------ - 2255.012792094185 0.000000000000 0.000000000000 - 0.000000000000 2255.012792094185 0.000000000000 - 0.000000000000 0.000000000000 1950.260605202689 + 2255.012792094188 0.000000000000 0.000000000000 + 0.000000000000 2255.012792094188 0.000000000000 + 0.000000000000 0.000000000000 1950.260605202691 Multipole analysis of the density --------------------------------- @@ -4170,39 +4165,26 @@ case t21 --- Default DFT (energy) with Becke '88 and Perdew '91 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - 2 2 0 0 -53.248389 -270.467273 -270.467273 487.686157 + 2 2 0 0 -53.248381 -270.467269 -270.467269 487.686157 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -53.248389 -270.467273 -270.467273 487.686157 + 2 0 2 0 -53.248381 -270.467269 -270.467269 487.686157 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -52.224937 -346.162655 -346.162655 640.100373 + 2 0 0 2 -52.224960 -346.162666 -346.162666 640.100373 ------------------------------------------------------------- -EAF file 1: "./dft_feco5.aoints.0" size=133693440 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 255 9 0 2286 2286 - data(b): 1.34e+08 4.72e+06 0.00e+00 1.20e+09 - time(s): 1.27e+01 8.16e-02 0.00e+00 1.69e+01 5.75e-03 -rate(mb/s): 1.05e+01 5.78e+01 0.00e+00* 7.11e+01* ------------------------------------------------------------- -* = Effective rate. Full wait time used for read and write. + Parallel integral file used 256 records with 0 large values - Parallel integral file used 255 records with 0 large values - - - Task times cpu: 170.5s wall: 205.4s + Task times cpu: 10.8s wall: 11.0s NWChem Input Module ------------------- - case t23 --- (b3lyp) DFT (energy) - --------------------------------- + case t23 --- (b3lyp) DFT (energy) + --------------------------------- NWChem DFT Module ----------------- @@ -4213,8 +4195,6 @@ rate(mb/s): 1.05e+01 5.78e+01 0.00e+00* 7.11e+01* Caching 1-el integrals Rotation of axis - itol2e modified to match energy - convergence criterion. General Information ------------------- @@ -4236,22 +4216,18 @@ rate(mb/s): 1.05e+01 5.78e+01 0.00e+00* 7.11e+01* An Exch-Corr fitting basis will be used. XC basis - number of functions: 395 number of shells: 150 - Convergence on energy requested: 0.10E-05 - Convergence on density requested: 0.10E-04 - Convergence on gradient requested: 0.50E-03 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 XC Information -------------- B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.20 - Slater Exchange Functional 0.80 local - Becke 1988 Exchange Functional 0.72 non-local - Lee-Yang-Parr Correlation Functional 0.81 - VWN I RPA Correlation Functional 0.19 local - WARNING: Sum of nonlocal correlation is 0.81 - Sum of components do not equal unity or 0. - WARNING: Sum of nonlocal exchange is 0.92 - Sum of components do not equal unity or 0. + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local Grid Information ---------------- @@ -4272,7 +4248,7 @@ rate(mb/s): 1.05e+01 5.78e+01 0.00e+00* 7.11e+01* Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 0.10E-01 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -4284,15 +4260,11 @@ rate(mb/s): 1.05e+01 5.78e+01 0.00e+00* 7.11e+01* Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 0.10E-09 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 0.10E-07 - Spatial weight screening/radius(au): 0.25E+02 - - - Read molecular orbitals from ./dft_feco5.movecs + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : @@ -4323,712 +4295,722 @@ case t22 --- (acm) DFT (energy) 51 e' 52 e' 53 a2" 54 a2' 55 a1' 56 e' 57 e' 58 e" + Time after variat. SCF: 34.1 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 12235520. - This is reduced with Schwarz screening to: 5362125. - Incore requires a per proc buffer size of: 5423101. - The minimum integral buffer size is: 14220. - Minimum dble words available (all nodes) is: 11500488 - This is reduced (for later use) to: 10388059 - Suggested buffer size is: 5423101 + Maximum number of 3-center 2e- integrals is: 12235520. + This is reduced with Schwarz screening to: 5362125. + Incore requires a per proc buffer size of: 1799667. + The minimum integral buffer size is: 113760 + Minimum dble words available (all nodes) is: 32748068 + This is reduced (for later use) to: 31960887 + Suggested buffer size is: 1799667 - 5.423 MW buffer allocated for incore 3-center + 1.800 MW buffer allocated for incore 3-center 2e- integral storage on stack. The percent of 3c 2e- integrals held in-core is: 100.00 - Time prior to 1st pass: 477.7 + Time prior to 1st pass: 34.4 - Integral file = ./dft_feco5.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_feco5.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 0 Max. records in file = 16698 + Max. records in memory = 103 Max. records in file = 20848 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 3.964E+05 #integrals = 1.112E+07 #direct = 0.0% #cached =100.0% + #quartets = 3.964D+05 #integrals = 1.112D+07 #direct = 0.0% #cached =100.0% - Grid_pts file = ./dft_feco5.gridpts.0 +File balance: exchanges= 3 moved= 12 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_feco5.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 67 Max. records in file = 89054 + Max. records in memory = 18 Max. recs in file = 111194 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 7.08 7077914 - Stack Space remaining (MW): 0.00 0 + Heap Space remaining (MW): 9.39 9393342 + Stack Space remaining (MW): 14.58 14581915 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1830.3638354715 -2.63E+03 1.68E-03 1.08E-02 520.2 - d= 0,ls=0.0,diis 2 -1830.3644498990 -6.14E-04 1.84E-03 8.37E-03 533.2 - d= 0,ls=0.0,diis 3 -1830.3558725463 8.58E-03 1.56E-03 1.22E-01 546.1 - d= 0,ls=0.0,diis 4 -1830.3651320194 -9.26E-03 1.43E-04 1.32E-03 559.0 - d= 0,ls=0.0,diis 5 -1830.3652393449 -1.07E-04 2.24E-05 4.30E-05 571.9 - d= 0,ls=0.0,diis 6 -1830.3652494775 -1.01E-05 4.07E-06 1.00E-06 584.8 - d= 0,ls=0.0,diis 7 -1830.3652509866 -1.51E-06 1.88E-06 2.42E-07 597.7 - d= 0,ls=0.0,diis 8 -1830.3652522646 -1.28E-06 7.15E-07 2.46E-08 610.5 - d= 0,ls=0.0,diis 9 -1830.3652528599 -5.95E-07 3.34E-07 3.25E-09 623.4 + d= 0,ls=0.0,diis 1 -1830.3638354236 -2.63D+03 1.68D-03 1.08D-02 37.1 + d= 0,ls=0.0,diis 2 -1830.3644497885 -6.14D-04 1.84D-03 8.37D-03 37.9 + d= 0,ls=0.0,diis 3 -1830.3558725116 8.58D-03 1.56D-03 1.22D-01 38.7 + d= 0,ls=0.0,diis 4 -1830.3651319388 -9.26D-03 1.43D-04 1.32D-03 39.5 + d= 0,ls=0.0,diis 5 -1830.3652392624 -1.07D-04 2.24D-05 4.30D-05 40.3 + d= 0,ls=0.0,diis 6 -1830.3652494063 -1.01D-05 4.08D-06 1.00D-06 41.1 + d= 0,ls=0.0,diis 7 -1830.3652509199 -1.51D-06 1.88D-06 2.42D-07 41.9 + d= 0,ls=0.0,diis 8 -1830.3652522005 -1.28D-06 7.16D-07 2.47D-08 42.7 + d= 0,ls=0.0,diis 9 -1830.3652527967 -5.96D-07 3.35D-07 3.26D-09 43.5 - Total DFT energy = -1830.365252859937 - One electron energy = -4106.544024224583 - Coulomb energy = 1602.732136178214 - Exchange-Corr. energy = -125.048982907758 - Nuclear repulsion energy = 798.495618094190 + Total DFT energy = -1830.365252796749 + One electron energy = -4106.544023923459 + Coulomb energy = 1602.732136140219 + Exchange-Corr. energy = -125.048983107699 + Nuclear repulsion energy = 798.495618094190 - Numeric. integr. density = 95.999997175292 + Numeric. integr. density = 95.999997177797 - Total iterative time = 145.8s + Total iterative time = 9.1s DFT Final Molecular Orbital Analysis ------------------------------------ - Vector 20 Occ=2.000000E+00 E=-1.169271E+00 Symmetry=a1' - MO Center= -2.5E-18, 4.6E-19, 2.4E-16, r^2= 7.3E+00 + Vector 19 Occ=2.000000D+00 E=-2.260077D+00 Symmetry=e' + MO Center= -2.2D-03, -1.3D-03, 1.3D-18, r^2= 2.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 0.323597 4 O s 73 0.323597 5 O s - 59 -0.201253 4 O s 74 -0.201253 5 O s + 9 0.848528 1 Fe px 10 -0.659498 1 Fe py + 6 -0.319512 1 Fe px 7 0.248333 1 Fe py + + Vector 20 Occ=2.000000D+00 E=-1.169272D+00 Symmetry=a1' + MO Center= 4.3D-19, 1.2D-18, 1.6D-16, r^2= 7.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 58 0.323598 4 O s 73 0.323598 5 O s + 59 -0.201251 4 O s 74 -0.201251 5 O s 28 -0.165310 2 C s 43 -0.165310 3 C s - 32 -0.163751 2 C pz 47 0.163751 3 C pz + 47 0.163751 3 C pz 32 -0.163751 2 C pz 57 -0.150439 4 O s 72 -0.150439 5 O s - Vector 21 Occ=2.000000E+00 E=-1.169102E+00 Symmetry=a2" - MO Center= 6.3E-20, -1.0E-19, -9.9E-17, r^2= 7.3E+00 + Vector 21 Occ=2.000000D+00 E=-1.169102D+00 Symmetry=a2" + MO Center= -3.3D-17, -9.0D-18, -1.8D-15, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 -0.326844 4 O s 73 0.326844 5 O s - 74 -0.191339 5 O s 59 0.191339 4 O s - 28 0.167215 2 C s 43 -0.167215 3 C s + 74 -0.191337 5 O s 59 0.191337 4 O s + 43 -0.167215 3 C s 28 0.167215 2 C s 32 0.164308 2 C pz 47 0.164308 3 C pz - 57 0.150642 4 O s 72 -0.150642 5 O s + 72 -0.150642 5 O s 57 0.150642 4 O s - Vector 22 Occ=2.000000E+00 E=-1.157561E+00 Symmetry=a1' - MO Center= -3.0E-16, -1.2E-17, 6.2E-19, r^2= 7.4E+00 + Vector 22 Occ=2.000000D+00 E=-1.157561D+00 Symmetry=a1' + MO Center= -1.1D-11, -5.8D-14, 2.8D-16, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 148 -0.266361 10 O s 133 -0.266361 9 O s - 163 -0.266361 11 O s 149 0.153044 10 O s - 134 0.153044 9 O s 164 0.153044 11 O s + 148 0.266361 10 O s 163 0.266361 11 O s + 133 0.266361 9 O s 149 -0.153043 10 O s + 164 -0.153043 11 O s 134 -0.153043 9 O s - Vector 23 Occ=2.000000E+00 E=-1.157497E+00 Symmetry=e' - MO Center= 8.1E-01, 1.0E+00, 2.4E-21, r^2= 5.7E+00 + Vector 23 Occ=2.000000D+00 E=-1.157497D+00 Symmetry=e' + MO Center= 1.2D+00, 5.1D-01, -7.2D-20, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 133 0.374992 9 O s 134 -0.232540 9 O s - 148 -0.207786 10 O s 88 -0.191640 6 C s - 132 -0.174161 9 O s 163 -0.167206 11 O s + 133 -0.368718 9 O s 163 0.246899 11 O s + 134 0.228648 9 O s 88 0.188434 6 C s + 132 0.171247 9 O s 164 -0.153106 11 O s - Vector 24 Occ=2.000000E+00 E=-1.157497E+00 Symmetry=e' - MO Center= -8.1E-01, -1.0E+00, 2.3E-16, r^2= 5.7E+00 + Vector 24 Occ=2.000000D+00 E=-1.157497D+00 Symmetry=e' + MO Center= -1.2D+00, -5.1D-01, -9.2D-17, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 163 0.336467 11 O s 148 -0.313038 10 O s - 164 -0.208650 11 O s 149 0.194121 10 O s - 118 -0.171952 8 C s 121 0.164573 8 C py - 103 0.159979 7 C s 162 -0.156268 11 O s - 105 -0.153128 7 C px + 148 0.355427 10 O s 163 -0.283211 11 O s + 149 -0.220406 10 O s 103 -0.181641 7 C s + 164 0.175624 11 O s 105 0.173832 7 C px + 147 -0.165074 10 O s - Vector 25 Occ=2.000000E+00 E=-6.369282E-01 Symmetry=a1' - MO Center= 5.9E-16, -3.4E-16, 2.7E-16, r^2= 5.0E+00 + Vector 25 Occ=2.000000D+00 E=-6.369283D-01 Symmetry=a1' + MO Center= -8.3D-17, 1.4D-17, 7.8D-16, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.253859 1 Fe s 28 -0.224273 2 C s - 43 -0.224273 3 C s 29 -0.201929 2 C s - 44 -0.201929 3 C s 59 0.156210 4 O s - 74 0.156210 5 O s + 3 0.253859 1 Fe s 43 0.224274 3 C s + 28 0.224274 2 C s 44 0.201926 3 C s + 29 0.201926 2 C s 59 -0.156209 4 O s + 74 -0.156209 5 O s - Vector 26 Occ=2.000000E+00 E=-5.952476E-01 Symmetry=a2" - MO Center= 4.2E-18, -4.4E-19, -1.1E-16, r^2= 8.3E+00 + Vector 26 Occ=2.000000D+00 E=-5.952473D-01 Symmetry=a2" + MO Center= -6.1D-17, -2.2D-16, 3.5D-15, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 -0.330236 4 O pz 77 -0.330236 5 O pz - 28 0.266857 2 C s 43 -0.266857 3 C s - 74 0.255027 5 O s 59 -0.255027 4 O s - 73 -0.202487 5 O s 58 0.202487 4 O s - 29 0.167618 2 C s 44 -0.167618 3 C s + 77 0.330235 5 O pz 62 0.330235 4 O pz + 28 -0.266858 2 C s 43 0.266858 3 C s + 74 -0.255028 5 O s 59 0.255028 4 O s + 58 -0.202487 4 O s 73 0.202487 5 O s + 44 0.167619 3 C s 29 -0.167619 2 C s - Vector 27 Occ=2.000000E+00 E=-5.855570E-01 Symmetry=e' - MO Center= 1.1E+00, -6.8E-01, 3.8E-15, r^2= 6.6E+00 + Vector 27 Occ=2.000000D+00 E=-5.855568D-01 Symmetry=e' + MO Center= -2.7D-01, 1.3D+00, -1.5D-16, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 166 -0.340125 11 O py 118 -0.290737 8 C s - 164 0.252757 11 O s 88 0.246328 6 C s - 163 -0.216014 11 O s 134 -0.214149 9 O s - 135 -0.211480 9 O px 136 -0.210559 9 O py - 133 0.183018 9 O s 119 -0.151953 8 C s + 150 0.312056 10 O px 88 -0.275546 6 C s + 103 0.266788 7 C s 134 0.239551 9 O s + 136 0.236403 9 O py 135 0.235694 9 O px + 149 -0.231937 10 O s 133 -0.204726 9 O s + 148 0.198219 10 O s 16 0.160313 1 Fe dxy - Vector 28 Occ=2.000000E+00 E=-5.855570E-01 Symmetry=e' - MO Center= -1.1E+00, 6.8E-01, -7.3E-19, r^2= 6.6E+00 + Vector 28 Occ=2.000000D+00 E=-5.855568D-01 Symmetry=e' + MO Center= 2.7D-01, -1.3D+00, -2.6D-15, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 150 0.362816 10 O px 103 0.310074 7 C s - 149 -0.269568 10 O s 148 0.230381 10 O s - 88 -0.193497 6 C s 134 0.168220 9 O s - 136 0.166347 9 O py 135 0.165175 9 O px - 104 0.162060 7 C s + 166 0.366422 11 O py 118 0.313116 8 C s + 164 -0.272214 11 O s 163 0.232641 11 O s + 150 -0.192315 10 O px 103 -0.164143 7 C s + 119 0.163651 8 C s - Vector 29 Occ=2.000000E+00 E=-5.821890E-01 Symmetry=a1' - MO Center= -1.1E-14, -1.0E-13, 8.7E-17, r^2= 8.7E+00 + Vector 29 Occ=2.000000D+00 E=-5.821889D-01 Symmetry=a1' + MO Center= 6.3D-14, -1.1D-13, -5.1D-15, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 77 0.245092 5 O pz 62 -0.245092 4 O pz - 166 -0.203096 11 O py 150 -0.203096 10 O px - 59 -0.178055 4 O s 74 -0.178055 5 O s - 44 0.171090 3 C s 29 0.171090 2 C s - 118 -0.164084 8 C s 103 -0.164084 7 C s + 77 -0.245090 5 O pz 62 0.245090 4 O pz + 166 0.203096 11 O py 150 0.203096 10 O px + 74 0.178056 5 O s 59 0.178056 4 O s + 44 -0.171094 3 C s 29 -0.171094 2 C s + 118 0.164084 8 C s 88 0.164084 6 C s - Vector 30 Occ=2.000000E+00 E=-5.267281E-01 Symmetry=a1' - MO Center= 1.2E-15, 3.2E-14, 4.8E-17, r^2= 7.7E+00 + Vector 30 Occ=2.000000D+00 E=-5.267280D-01 Symmetry=a1' + MO Center= -1.4D-15, -1.1D-16, -3.5D-15, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.301801 4 O pz 77 -0.301801 5 O pz - 32 -0.257853 2 C pz 47 0.257853 3 C pz - 150 -0.205654 10 O px 166 -0.205654 11 O py - 3 0.194874 1 Fe s 135 0.150549 9 O px - 136 0.150549 9 O py + 77 0.301803 5 O pz 62 -0.301803 4 O pz + 47 -0.257853 3 C pz 32 0.257853 2 C pz + 150 0.205653 10 O px 166 0.205653 11 O py + 3 -0.194873 1 Fe s 135 -0.150549 9 O px + 136 -0.150549 9 O py - Vector 31 Occ=2.000000E+00 E=-5.013348E-01 Symmetry=e" - MO Center= -3.8E-02, -3.7E-01, -3.9E-15, r^2= 6.8E+00 + Vector 31 Occ=2.000000D+00 E=-5.013346D-01 Symmetry=e" + MO Center= 4.0D-02, 3.7D-01, -1.1D-13, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 76 -0.299578 5 O py 61 0.299578 4 O py - 19 -0.279416 1 Fe dyz 167 -0.246838 11 O pz - 46 -0.223353 3 C py 31 0.223353 2 C py - 122 -0.196793 8 C pz 152 0.162745 10 O pz + 75 0.299187 5 O px 60 -0.299187 4 O px + 17 0.279051 1 Fe dxz 137 -0.236702 9 O pz + 45 0.223062 3 C px 30 -0.223062 2 C px + 152 0.190617 10 O pz 92 -0.188713 6 C pz + 107 0.151971 7 C pz - Vector 32 Occ=2.000000E+00 E=-5.013348E-01 Symmetry=e" - MO Center= 3.8E-02, 3.7E-01, -6.5E-16, r^2= 6.8E+00 + Vector 32 Occ=2.000000D+00 E=-5.013346D-01 Symmetry=e" + MO Center= -4.0D-02, -3.7D-01, 2.6D-16, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 -0.299578 4 O px 75 0.299578 5 O px - 17 0.279416 1 Fe dxz 137 -0.236473 9 O pz - 45 0.223353 3 C px 30 -0.223353 2 C px - 152 0.191063 10 O pz 92 -0.188530 6 C pz - 107 0.152326 7 C pz + 76 0.299187 5 O py 61 -0.299187 4 O py + 19 0.279051 1 Fe dyz 167 0.246713 11 O pz + 31 -0.223062 2 C py 46 0.223062 3 C py + 122 0.196694 8 C pz 152 -0.163268 10 O pz - Vector 33 Occ=2.000000E+00 E=-4.947806E-01 Symmetry=e' - MO Center= -1.6E-02, -2.1E-01, 8.5E-18, r^2= 7.0E+00 + Vector 33 Occ=2.000000D+00 E=-4.947804D-01 Symmetry=e' + MO Center= -1.1D-01, -1.8D-01, 1.5D-13, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 61 0.329967 4 O py 76 0.329967 5 O py - 31 0.228521 2 C py 46 0.228521 3 C py - 121 -0.189838 8 C py 166 0.186515 11 O py - 75 -0.151905 5 O px 60 -0.151905 4 O px + 76 -0.286996 5 O py 61 -0.286996 4 O py + 60 0.222681 4 O px 75 0.222681 5 O px + 46 -0.198761 3 C py 31 -0.198761 2 C py + 121 0.180466 8 C py 166 -0.170276 11 O py + 105 -0.159385 7 C px 30 0.154219 2 C px - Vector 34 Occ=2.000000E+00 E=-4.947806E-01 Symmetry=e' - MO Center= 1.6E-02, 2.1E-01, 1.6E-16, r^2= 7.0E+00 + Vector 34 Occ=2.000000D+00 E=-4.947804D-01 Symmetry=e' + MO Center= 1.1D-01, 1.8D-01, -4.1D-14, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.329967 4 O px 75 0.329967 5 O px - 30 0.228521 2 C px 45 0.228521 3 C px - 150 0.159511 10 O px 76 0.151905 5 O py - 61 0.151905 4 O py + 75 0.286996 5 O px 60 0.286996 4 O px + 76 0.222681 5 O py 61 0.222681 4 O py + 45 0.198761 3 C px 30 0.198761 2 C px + 16 -0.156727 1 Fe dxy 46 0.154219 3 C py + 31 0.154219 2 C py - Vector 35 Occ=2.000000E+00 E=-4.937817E-01 Symmetry=a2" - MO Center= -2.9E-17, 9.5E-18, 2.1E-17, r^2= 6.7E+00 + Vector 35 Occ=2.000000D+00 E=-4.937816D-01 Symmetry=a2" + MO Center= -1.2D-14, -1.8D-14, -1.4D-15, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 137 -0.259814 9 O pz 152 -0.259814 10 O pz - 167 -0.259814 11 O pz 32 0.221353 2 C pz - 47 0.221353 3 C pz 77 -0.213097 5 O pz - 62 -0.213097 4 O pz 92 -0.193556 6 C pz - 122 -0.193556 8 C pz 107 -0.193556 7 C pz + 167 -0.259814 11 O pz 152 -0.259814 10 O pz + 137 -0.259814 9 O pz 32 0.221353 2 C pz + 47 0.221353 3 C pz 77 -0.213098 5 O pz + 62 -0.213098 4 O pz 122 -0.193556 8 C pz + 107 -0.193556 7 C pz 92 -0.193556 6 C pz - Vector 36 Occ=2.000000E+00 E=-4.788268E-01 Symmetry=e' - MO Center= 7.1E-01, 8.3E-01, -1.9E-16, r^2= 6.0E+00 + Vector 36 Occ=2.000000D+00 E=-4.788269D-01 Symmetry=e' + MO Center= 5.1D-01, -9.6D-01, 2.3D-15, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 135 -0.337133 9 O px 136 0.332572 9 O py - 91 0.227876 6 C py 151 0.226402 10 O py - 90 -0.222021 6 C px 165 -0.194339 11 O px - 106 0.187137 7 C py 120 -0.167229 8 C px - 18 -0.153154 1 Fe dyy 15 0.153154 1 Fe dxx + 165 -0.452512 11 O px 120 -0.308635 8 C px + 16 -0.246628 1 Fe dxy 136 0.245606 9 O py + 151 -0.202436 10 O py 90 -0.193497 6 C px + 168 -0.173858 11 O px 135 -0.152447 9 O px - Vector 37 Occ=2.000000E+00 E=-4.788268E-01 Symmetry=e' - MO Center= -7.1E-01, -8.3E-01, 2.6E-19, r^2= 6.0E+00 + Vector 37 Occ=2.000000D+00 E=-4.788269D-01 Symmetry=e' + MO Center= -5.1D-01, 9.6D-01, 1.5D-16, r^2= 6.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 165 0.415014 11 O px 151 0.398430 10 O py - 16 0.306309 1 Fe dxy 120 0.259510 8 C px - 106 0.245542 7 C py 168 0.158277 11 O px - 154 0.151773 10 O py + 151 -0.411125 10 O py 135 0.303993 9 O px + 106 -0.292754 7 C py 136 -0.235223 9 O py + 91 -0.225259 6 C py 16 -0.182063 1 Fe dxy + 154 -0.158572 10 O py - Vector 38 Occ=2.000000E+00 E=-4.709118E-01 Symmetry=a2' - MO Center= 2.5E-12, 2.3E-12, 5.0E-18, r^2= 7.9E+00 + Vector 38 Occ=2.000000D+00 E=-4.709118D-01 Symmetry=a2' + MO Center= 4.5D-14, 1.0D-14, -5.5D-17, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 165 -0.353947 11 O px 151 0.353947 10 O py - 136 -0.259107 9 O py 135 0.259107 9 O px + 135 0.259107 9 O px 136 -0.259107 9 O py 120 -0.216469 8 C px 106 0.216469 7 C py - 90 0.158466 6 C px 91 -0.158466 6 C py + 91 -0.158466 6 C py 90 0.158466 6 C px - Vector 39 Occ=2.000000E+00 E=-4.705327E-01 Symmetry=a1' - MO Center= -6.8E-15, 1.1E-14, -1.2E-17, r^2= 3.5E+00 + Vector 39 Occ=2.000000D+00 E=-4.705338D-01 Symmetry=a1' + MO Center= -5.7D-16, -3.1D-15, 6.7D-15, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -0.456813 1 Fe dzz 15 0.230929 1 Fe dxx - 18 0.230929 1 Fe dyy 105 -0.218969 7 C px - 121 -0.218969 8 C py 47 0.207141 3 C pz - 32 -0.207141 2 C pz 150 0.167814 10 O px - 166 0.167814 11 O py 91 0.160296 6 C py + 20 -0.456813 1 Fe dzz 18 0.230929 1 Fe dyy + 15 0.230929 1 Fe dxx 121 -0.218969 8 C py + 105 -0.218969 7 C px 32 -0.207139 2 C pz + 47 0.207139 3 C pz 150 0.167815 10 O px + 166 0.167815 11 O py 90 0.160296 6 C px - Vector 40 Occ=2.000000E+00 E=-4.689733E-01 Symmetry=e" - MO Center= 3.5E-01, 8.3E-01, -1.6E-14, r^2= 7.2E+00 + Vector 40 Occ=2.000000D+00 E=-4.689732D-01 Symmetry=e" + MO Center= 5.2D-01, 7.3D-01, 1.6D-15, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 137 0.421165 9 O pz 152 -0.281159 10 O pz - 92 0.254328 6 C pz 75 0.222585 5 O px - 60 -0.222585 4 O px 107 -0.169783 7 C pz - 140 0.160505 9 O pz 76 0.150411 5 O py - 61 -0.150411 4 O py + 137 0.427527 9 O pz 92 0.258170 6 C pz + 152 -0.244288 10 O pz 75 0.204922 5 O px + 60 -0.204922 4 O px 167 -0.183239 11 O pz + 61 -0.173707 4 O py 76 0.173707 5 O py + 140 0.162930 9 O pz - Vector 41 Occ=2.000000E+00 E=-4.689733E-01 Symmetry=e" - MO Center= -3.5E-01, -8.3E-01, 7.8E-16, r^2= 7.2E+00 + Vector 41 Occ=2.000000D+00 E=-4.689732D-01 Symmetry=e" + MO Center= -5.2D-01, -7.3D-01, 9.6D-15, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 167 0.405487 11 O pz 152 -0.323993 10 O pz - 122 0.244861 8 C pz 61 0.222585 4 O py - 76 -0.222585 5 O py 107 -0.195649 7 C pz - 170 0.154530 11 O pz 75 0.150411 5 O px - 60 -0.150411 4 O px + 167 0.387873 11 O pz 152 -0.352626 10 O pz + 122 0.234223 8 C pz 107 -0.212939 7 C pz + 61 0.204922 4 O py 76 -0.204922 5 O py + 60 -0.173707 4 O px 75 0.173707 5 O px - Vector 42 Occ=2.000000E+00 E=-4.548882E-01 Symmetry=e' - MO Center= -2.4E-01, -3.6E-01, 3.5E-17, r^2= 5.2E+00 + Vector 42 Occ=2.000000D+00 E=-4.548884D-01 Symmetry=e' + MO Center= -1.1D-01, 4.2D-01, 4.6D-15, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 121 0.309266 8 C py 105 -0.279867 7 C px - 18 -0.239821 1 Fe dyy 15 0.239821 1 Fe dxx - 166 -0.208876 11 O py 61 0.195405 4 O py - 76 0.195405 5 O py 150 0.179958 10 O px - 118 0.167622 8 C s 75 -0.161145 5 O px + 16 0.418981 1 Fe dxy 105 0.279785 7 C px + 60 0.244182 4 O px 75 0.244182 5 O px + 91 0.232102 6 C py 150 -0.227908 10 O px + 135 -0.200659 9 O px 90 0.191984 6 C px + 88 -0.160188 6 C s 103 0.158889 7 C s - Vector 43 Occ=2.000000E+00 E=-4.548882E-01 Symmetry=e' - MO Center= 2.4E-01, 3.6E-01, 1.4E-14, r^2= 5.2E+00 + Vector 43 Occ=2.000000D+00 E=-4.548884D-01 Symmetry=e' + MO Center= 1.1D-01, -4.2D-01, -1.3D-14, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.479641 1 Fe dxy 91 0.246628 6 C py - 90 0.238858 6 C px 60 0.195405 4 O px - 75 0.195405 5 O px 135 -0.187025 9 O px - 88 -0.183380 6 C s 105 0.181286 7 C px - 136 -0.169642 9 O py 150 -0.169157 10 O px + 121 -0.333216 8 C py 166 0.244490 11 O py + 76 -0.244182 5 O py 61 -0.244182 4 O py + 16 -0.237978 1 Fe dxy 15 -0.209491 1 Fe dxx + 18 0.209491 1 Fe dyy 118 -0.184219 8 C s + 105 0.181410 7 C px 136 0.167495 9 O py - Vector 44 Occ=2.000000E+00 E=-4.379474E-01 Symmetry=a2" - MO Center= 8.7E-16, 1.5E-15, 4.7E-18, r^2= 5.9E+00 + Vector 44 Occ=2.000000D+00 E=-4.379476D-01 Symmetry=a2" + MO Center= 1.3D-15, 1.2D-15, -2.1D-17, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.297645 2 C pz 47 0.297645 3 C pz - 137 0.260399 9 O pz 152 0.260399 10 O pz - 167 0.260399 11 O pz 14 -0.217729 1 Fe pz + 32 0.297644 2 C pz 47 0.297644 3 C pz + 137 0.260400 9 O pz 167 0.260400 11 O pz + 152 0.260400 10 O pz 14 -0.217731 1 Fe pz 77 -0.206050 5 O pz 62 -0.206050 4 O pz - 43 0.177527 3 C s 28 -0.177527 2 C s + 28 -0.177526 2 C s 43 0.177526 3 C s - Vector 45 Occ=2.000000E+00 E=-3.168796E-01 Symmetry=e" - MO Center= -1.3E-03, -1.3E-01, -1.3E-16, r^2= 2.4E+00 + Vector 45 Occ=2.000000D+00 E=-3.168791D-01 Symmetry=e" + MO Center= 2.9D-02, 1.3D-01, 5.5D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.286198 1 Fe dyz 17 0.540383 1 Fe dxz - 25 0.375329 1 Fe dyz 167 0.183937 11 O pz - 76 0.174581 5 O py 61 -0.174581 4 O py - 23 -0.157690 1 Fe dxz + 17 -1.222949 1 Fe dxz 19 -0.671349 1 Fe dyz + 23 0.356873 1 Fe dxz 25 0.195909 1 Fe dyz + 137 -0.178246 9 O pz 60 -0.165996 4 O px + 75 0.165996 5 O px - Vector 46 Occ=2.000000E+00 E=-3.168796E-01 Symmetry=e" - MO Center= 1.3E-03, 1.3E-01, -2.0E-17, r^2= 2.4E+00 + Vector 46 Occ=2.000000D+00 E=-3.168791D-01 Symmetry=e" + MO Center= -2.9D-02, -1.3D-01, -6.2D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.286198 1 Fe dxz 19 0.540383 1 Fe dyz - 23 -0.375329 1 Fe dxz 75 -0.174581 5 O px - 60 0.174581 4 O px 137 0.171874 9 O pz - 25 -0.157690 1 Fe dyz + 19 -1.222949 1 Fe dyz 17 0.671349 1 Fe dxz + 25 0.356873 1 Fe dyz 23 -0.195909 1 Fe dxz + 167 0.180318 11 O pz 61 -0.165996 4 O py + 76 0.165996 5 O py - Vector 47 Occ=2.000000E+00 E=-2.587356E-01 Symmetry=e' - MO Center= -2.4E-01, 2.8E-01, 1.5E-15, r^2= 2.7E+00 + Vector 47 Occ=2.000000D+00 E=-2.587363D-01 Symmetry=e' + MO Center= -2.0D-01, 3.1D-01, -1.3D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.822696 1 Fe dxy 15 0.441839 1 Fe dxx - 18 -0.441839 1 Fe dyy 13 0.381542 1 Fe py - 151 -0.216183 10 O py 135 0.162178 9 O px + 16 -0.759729 1 Fe dxy 15 -0.469182 1 Fe dxx + 18 0.469182 1 Fe dyy 13 -0.379691 1 Fe py + 151 0.209629 10 O py 135 -0.166997 9 O px - Vector 48 Occ=2.000000E+00 E=-2.587356E-01 Symmetry=e' - MO Center= 2.4E-01, -2.8E-01, 4.4E-16, r^2= 2.7E+00 + Vector 48 Occ=2.000000D+00 E=-2.587363D-01 Symmetry=e' + MO Center= 2.0D-01, -3.1D-01, -4.5D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.883678 1 Fe dxy 18 0.411348 1 Fe dyy - 15 -0.411348 1 Fe dxx 12 0.381542 1 Fe px - 165 -0.221875 11 O px 136 0.156383 9 O py + 16 0.938363 1 Fe dxy 18 0.379865 1 Fe dyy + 15 -0.379865 1 Fe dxx 12 0.379691 1 Fe px + 165 -0.226304 11 O px 120 0.152341 8 C px + 136 0.150019 9 O py - Vector 49 Occ=0.000000E+00 E=-5.758219E-02 Symmetry=e" - MO Center= 2.3E-01, 3.2E-01, 1.8E-14, r^2= 4.5E+00 + Vector 49 Occ=0.000000D+00 E=-5.758203D-02 Symmetry=e" + MO Center= -1.8D-01, -3.6D-01, -4.0D-14, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.729770 1 Fe dxz 19 0.624482 1 Fe dyz - 92 0.310614 6 C pz 137 -0.253489 9 O pz - 95 0.243732 6 C pz 45 -0.214044 3 C px - 30 0.214044 2 C px 140 -0.196577 9 O pz - 31 0.183162 2 C py 46 -0.183162 3 C py + 19 -0.781264 1 Fe dyz 17 0.558725 1 Fe dxz + 122 0.291687 8 C pz 107 -0.240645 7 C pz + 167 -0.238043 11 O pz 46 0.229146 3 C py + 31 -0.229146 2 C py 125 0.228877 8 C pz + 152 0.196388 10 O pz 110 -0.188826 7 C pz - Vector 50 Occ=0.000000E+00 E=-5.758219E-02 Symmetry=e" - MO Center= -2.3E-01, -3.2E-01, 2.3E-16, r^2= 4.5E+00 + Vector 50 Occ=0.000000D+00 E=-5.758203D-02 Symmetry=e" + MO Center= 1.8D-01, 3.6D-01, -5.1D-14, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.729770 1 Fe dyz 17 0.624482 1 Fe dxz - 122 0.281074 8 C pz 107 -0.256925 7 C pz - 167 -0.229382 11 O pz 125 0.220552 8 C pz - 31 -0.214044 2 C py 46 0.214044 3 C py - 152 0.209674 10 O pz 110 -0.201603 7 C pz + 17 0.781264 1 Fe dxz 19 0.558725 1 Fe dyz + 92 0.307342 6 C pz 137 -0.250819 9 O pz + 95 0.241161 6 C pz 45 -0.229146 3 C px + 30 0.229146 2 C px 107 -0.197874 7 C pz + 140 -0.194505 9 O pz 75 0.182345 5 O px - Vector 51 Occ=0.000000E+00 E=-4.771981E-02 Symmetry=e' - MO Center= 5.2E-02, -6.0E-03, -4.4E-14, r^2= 5.2E+00 + Vector 51 Occ=0.000000D+00 E=-4.772014D-02 Symmetry=e' + MO Center= -5.1D-02, -1.0D-02, 4.4D-14, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 0.462038 3 C py 31 0.462038 2 C py - 16 -0.437074 1 Fe dxy 89 -0.426147 6 C s - 119 0.391640 8 C s 49 0.336502 3 C py - 34 0.336502 2 C py 76 -0.303661 5 O py - 61 -0.303661 4 O py 22 0.276806 1 Fe dxy + 104 -0.461263 7 C s 30 -0.431922 2 C px + 45 -0.431922 3 C px 119 0.322872 8 C s + 33 -0.314568 2 C px 48 -0.314568 3 C px + 60 0.283868 4 O px 75 0.283868 5 O px + 63 0.240258 4 O px 78 0.240258 5 O px - Vector 52 Occ=0.000000E+00 E=-4.771981E-02 Symmetry=e' - MO Center= -5.2E-02, 6.0E-03, 2.6E-14, r^2= 5.2E+00 + Vector 52 Occ=0.000000D+00 E=-4.772014D-02 Symmetry=e' + MO Center= 5.1D-02, 1.0D-02, 3.9D-14, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 -0.472149 7 C s 30 -0.462038 2 C px - 45 -0.462038 3 C px 33 -0.336502 2 C px - 48 -0.336502 3 C px 60 0.303661 4 O px - 75 0.303661 5 O px 119 0.265958 8 C s - 63 0.257010 4 O px 78 0.257010 5 O px + 16 0.464345 1 Fe dxy 89 0.452720 6 C s + 31 -0.431922 2 C py 46 -0.431922 3 C py + 119 -0.346211 8 C s 34 -0.314568 2 C py + 49 -0.314568 3 C py 22 -0.294054 1 Fe dxy + 61 0.283868 4 O py 76 0.283868 5 O py - Vector 53 Occ=0.000000E+00 E=-4.205022E-02 Symmetry=a2" - MO Center= -9.9E-15, -8.2E-15, 1.1E-16, r^2= 5.6E+00 + Vector 53 Occ=0.000000D+00 E=-4.205052D-02 Symmetry=a2" + MO Center= -3.8D-14, 2.7D-14, 1.4D-14, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 -0.411688 3 C s 29 0.411688 2 C s - 107 -0.393431 7 C pz 122 -0.393431 8 C pz - 92 -0.393431 6 C pz 110 -0.306990 7 C pz - 125 -0.306990 8 C pz 95 -0.306990 6 C pz - 14 -0.273184 1 Fe pz 152 0.270893 10 O pz + 29 0.411687 2 C s 44 -0.411687 3 C s + 107 -0.393431 7 C pz 92 -0.393431 6 C pz + 122 -0.393431 8 C pz 110 -0.306991 7 C pz + 95 -0.306991 6 C pz 125 -0.306991 8 C pz + 14 -0.273180 1 Fe pz 152 0.270893 10 O pz - Vector 54 Occ=0.000000E+00 E=-3.738174E-02 Symmetry=a2' - MO Center= 7.0E-15, 6.5E-15, 2.3E-31, r^2= 5.8E+00 + Vector 54 Occ=0.000000D+00 E=-3.738205D-02 Symmetry=a2' + MO Center= -4.4D-16, -3.3D-16, -4.0D-30, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 106 0.421011 7 C py 120 -0.421011 8 C px - 109 0.310972 7 C py 123 -0.310972 8 C px + 120 -0.421011 8 C px 106 0.421011 7 C py + 123 -0.310972 8 C px 109 0.310972 7 C py 91 -0.308202 6 C py 90 0.308202 6 C px 151 -0.272052 10 O py 165 0.272052 11 O px - 154 -0.233488 10 O py 168 0.233488 11 O px + 154 -0.233489 10 O py 168 0.233489 11 O px - Vector 55 Occ=0.000000E+00 E=-3.701436E-02 Symmetry=a1' - MO Center= -2.9E-15, -2.7E-15, -1.3E-15, r^2= 2.2E+00 + Vector 55 Occ=0.000000D+00 E=-3.701548D-02 Symmetry=a1' + MO Center= -2.0D-15, -8.6D-16, -1.6D-14, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -0.868258 1 Fe dzz 15 0.421048 1 Fe dxx - 18 0.421048 1 Fe dyy 104 0.220697 7 C s - 119 0.220697 8 C s 89 0.220697 6 C s - 44 -0.204527 3 C s 29 -0.204527 2 C s - 26 -0.193818 1 Fe dzz 74 0.168728 5 O s + 20 0.868257 1 Fe dzz 18 -0.421049 1 Fe dyy + 15 -0.421049 1 Fe dxx 89 -0.220702 6 C s + 119 -0.220702 8 C s 104 -0.220702 7 C s + 29 0.204534 2 C s 44 0.204534 3 C s + 26 0.193812 1 Fe dzz 74 -0.168727 5 O s - Vector 56 Occ=0.000000E+00 E=-2.758393E-02 Symmetry=e' - MO Center= -2.4E-01, -6.0E-01, -5.7E-16, r^2= 4.2E+00 + Vector 56 Occ=0.000000D+00 E=-2.758401D-02 Symmetry=e' + MO Center= 6.4D-01, -7.1D-02, 2.5D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.907425 1 Fe dxy 120 -0.429407 8 C px - 106 -0.333680 7 C py 123 -0.304875 8 C px - 165 0.297908 11 O px 109 -0.244970 7 C py - 168 0.237583 11 O px 151 0.228844 10 O py - 154 0.183540 10 O py 22 0.167661 1 Fe dxy + 15 -0.417365 1 Fe dxx 18 0.417365 1 Fe dyy + 16 0.400751 1 Fe dxy 120 -0.385301 8 C px + 90 -0.317949 6 C px 91 0.285783 6 C py + 165 0.272728 11 O px 123 -0.257085 8 C px + 135 0.229628 9 O px 94 0.221737 6 C py - Vector 57 Occ=0.000000E+00 E=-2.758393E-02 Symmetry=e' - MO Center= 2.4E-01, 6.0E-01, 3.9E-17, r^2= 4.2E+00 + Vector 57 Occ=0.000000D+00 E=-2.758401D-02 Symmetry=e' + MO Center= -6.4D-01, 7.1D-02, 3.6D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.453713 1 Fe dyy 15 0.453713 1 Fe dxx - 91 -0.335548 6 C py 90 0.320756 6 C px - 106 -0.313164 7 C py 136 0.237846 9 O py - 93 0.233679 6 C px 151 0.223522 10 O py - 94 -0.222875 6 C py 135 -0.220574 9 O px + 16 -0.834731 1 Fe dxy 106 0.455063 7 C py + 109 0.318032 7 C py 151 -0.317370 10 O py + 154 -0.252454 10 O py 120 0.246897 8 C px + 15 -0.200375 1 Fe dxx 18 0.200375 1 Fe dyy + 123 0.187764 8 C px 91 0.178424 6 C py - Vector 58 Occ=0.000000E+00 E= 4.679793E-03 Symmetry=e" - MO Center= -9.6E-02, 5.3E-01, 9.2E-17, r^2= 5.3E+00 + Vector 58 Occ=0.000000D+00 E= 4.679273D-03 Symmetry=e" + MO Center= 5.3D-01, -9.8D-02, 7.7D-16, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.442658 6 C pz 95 0.438473 6 C pz - 107 -0.422322 7 C pz 110 -0.418330 7 C pz - 45 0.390496 3 C px 30 -0.390496 2 C px - 33 -0.270192 2 C px 48 0.270192 3 C px - 140 -0.257758 9 O pz 137 -0.247258 9 O pz + 92 0.442314 6 C pz 95 0.438134 6 C pz + 122 -0.422717 8 C pz 125 -0.418723 8 C pz + 31 -0.390676 2 C py 46 0.390676 3 C py + 34 -0.270316 2 C py 49 0.270316 3 C py + 140 -0.257558 9 O pz 137 -0.247066 9 O pz - Vector 59 Occ=0.000000E+00 E= 4.679793E-03 Symmetry=e" - MO Center= 9.6E-02, -5.3E-01, 1.1E-16, r^2= 5.3E+00 + Vector 59 Occ=0.000000D+00 E= 4.679273D-03 Symmetry=e" + MO Center= -5.3D-01, 9.8D-02, -6.7D-18, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 122 0.499397 8 C pz 125 0.494676 8 C pz - 46 -0.390496 3 C py 31 0.390496 2 C py - 170 -0.290797 11 O pz 167 -0.278951 11 O pz - 34 0.270192 2 C py 49 -0.270192 3 C py - 107 -0.267310 7 C pz 110 -0.264783 7 C pz + 107 0.499426 7 C pz 110 0.494707 7 C pz + 30 0.390676 2 C px 45 -0.390676 3 C px + 155 -0.290815 10 O pz 152 -0.278967 10 O pz + 48 -0.270316 3 C px 33 0.270316 2 C px + 122 -0.266684 8 C pz 125 -0.264164 8 C pz - Vector 60 Occ=0.000000E+00 E= 1.903500E-02 Symmetry=a1' - MO Center= -1.2E-14, 1.2E-15, 3.5E-15, r^2= 1.1E+01 + Vector 60 Occ=0.000000D+00 E= 1.903523D-02 Symmetry=a1' + MO Center= 1.2D-14, -1.8D-14, -1.8D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -3.395680 1 Fe s 4 0.702177 1 Fe s - 24 0.450018 1 Fe dyy 21 0.450018 1 Fe dxx - 29 0.402703 2 C s 44 0.402703 3 C s - 26 0.309309 1 Fe dzz 104 0.273322 7 C s - 89 0.273322 6 C s 119 0.273322 8 C s + 5 -3.395657 1 Fe s 4 0.702171 1 Fe s + 24 0.450012 1 Fe dyy 21 0.450012 1 Fe dxx + 44 0.402710 3 C s 29 0.402710 2 C s + 26 0.309289 1 Fe dzz 89 0.273322 6 C s + 104 0.273322 7 C s 119 0.273322 8 C s - Vector 61 Occ=0.000000E+00 E= 1.192427E-01 Symmetry=a2" - MO Center= 1.1E-14, -2.6E-15, 1.9E-14, r^2= 1.0E+01 + Vector 61 Occ=0.000000D+00 E= 1.192426D-01 Symmetry=a2" + MO Center= -6.1D-16, 2.2D-16, 2.5D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -1.600627 2 C pz 50 -1.600627 3 C pz - 59 1.053025 4 O s 74 -1.053025 5 O s - 14 -0.867674 1 Fe pz 95 -0.414242 6 C pz - 125 -0.414242 8 C pz 110 -0.414242 7 C pz - 44 -0.322708 3 C s 29 0.322708 2 C s + 35 -1.600620 2 C pz 50 -1.600620 3 C pz + 59 1.053019 4 O s 74 -1.053019 5 O s + 14 -0.867664 1 Fe pz 110 -0.414243 7 C pz + 95 -0.414243 6 C pz 125 -0.414243 8 C pz + 29 0.322701 2 C s 44 -0.322701 3 C s - Vector 62 Occ=0.000000E+00 E= 1.426571E-01 Symmetry=e' - MO Center= -1.8E-01, 1.0E+00, -6.0E-16, r^2= 9.5E+00 + Vector 62 Occ=0.000000D+00 E= 1.426568D-01 Symmetry=e' + MO Center= -1.0D+00, 1.1D-01, -4.7D-16, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 108 1.394484 7 C px 134 -1.234927 9 O s - 149 1.175783 10 O s 93 1.135451 6 C px - 94 0.947671 6 C py 33 0.402846 2 C px - 48 0.402846 3 C px 22 0.273904 1 Fe dxy - 123 0.258634 8 C px 89 0.239863 6 C s + 108 -1.594405 7 C px 149 -1.388878 10 O s + 124 0.846691 8 C py 164 0.788043 11 O s + 93 -0.689794 6 C px 134 0.600835 9 O s + 123 -0.471813 8 C px 109 0.450266 7 C py + 48 -0.398147 3 C px 33 -0.398147 2 C px - Vector 63 Occ=0.000000E+00 E= 1.426571E-01 Symmetry=e' - MO Center= 1.8E-01, -1.0E+00, 8.1E-17, r^2= 9.5E+00 + Vector 63 Occ=0.000000D+00 E= 1.426568D-01 Symmetry=e' + MO Center= 1.0D+00, -1.1D-01, -1.6D-15, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 124 -1.600412 8 C py 164 -1.391824 11 O s - 108 0.798118 7 C px 149 0.747132 10 O s - 94 -0.723595 6 C py 134 0.644692 9 O s - 109 -0.464562 7 C py 123 0.441440 8 C px - 49 -0.402846 3 C py 34 -0.402846 2 C py + 124 1.365528 8 C py 134 -1.256846 9 O s + 164 1.148761 11 O s 94 1.147547 6 C py + 93 0.972543 6 C px 49 0.398147 3 C py + 34 0.398147 2 C py 22 0.278751 1 Fe dxy + 89 0.244134 6 C s 109 0.242937 7 C py - Vector 64 Occ=0.000000E+00 E= 1.731118E-01 Symmetry=a1' - MO Center= 4.4E-13, 1.7E-13, -3.3E-16, r^2= 9.3E+00 + Vector 64 Occ=0.000000D+00 E= 1.731127D-01 Symmetry=a1' + MO Center= -1.8D-14, -2.2D-14, -4.6D-15, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.441520 1 Fe dzz 44 -1.864902 3 C s - 29 -1.864902 2 C s 104 1.301440 7 C s - 119 1.301440 8 C s 89 1.301440 6 C s - 24 -1.160335 1 Fe dyy 21 -1.160335 1 Fe dxx - 50 -1.122989 3 C pz 35 1.122989 2 C pz + 26 -2.441495 1 Fe dzz 29 1.864867 2 C s + 44 1.864867 3 C s 119 -1.301431 8 C s + 89 -1.301431 6 C s 104 -1.301431 7 C s + 24 1.160307 1 Fe dyy 21 1.160307 1 Fe dxx + 35 -1.123002 2 C pz 50 1.123002 3 C pz - Vector 65 Occ=0.000000E+00 E= 2.257984E-01 Symmetry=e' - MO Center= 5.1E-01, 4.8E-01, -8.5E-17, r^2= 6.6E+00 + Vector 65 Occ=0.000000D+00 E= 2.257982D-01 Symmetry=e' + MO Center= 3.3D-01, -6.2D-01, -1.9D-16, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 2.005412 7 C s 119 -1.975057 8 C s - 24 1.477067 1 Fe dyy 21 -1.477067 1 Fe dxx - 12 1.424290 1 Fe px 13 -1.387154 1 Fe py - 108 0.878237 7 C px 124 -0.863968 8 C py - 90 0.406045 6 C px 91 -0.405952 6 C py + 22 2.367672 1 Fe dxy 104 2.111446 7 C s + 12 1.967528 1 Fe px 89 -1.841891 6 C s + 108 0.953960 7 C px 24 0.883541 1 Fe dyy + 21 -0.883541 1 Fe dxx 93 0.653682 6 C px + 120 0.550972 8 C px 94 0.548464 6 C py - Vector 66 Occ=0.000000E+00 E= 2.257984E-01 Symmetry=e' - MO Center= -5.1E-01, -4.8E-01, -2.8E-17, r^2= 6.6E+00 + Vector 66 Occ=0.000000D+00 E= 2.257982D-01 Symmetry=e' + MO Center= -3.3D-01, 6.2D-01, 1.7D-16, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.954135 1 Fe dxy 89 -2.298125 6 C s - 13 1.424290 1 Fe py 12 1.387154 1 Fe px - 119 1.175351 8 C s 104 1.122773 7 C s - 94 0.751110 6 C py 93 0.748786 6 C px - 124 0.551608 8 C py 108 0.528596 7 C px + 119 2.282460 8 C s 13 1.967528 1 Fe py + 22 1.767081 1 Fe dxy 89 -1.374672 6 C s + 21 1.183836 1 Fe dxx 24 -1.183836 1 Fe dyy + 124 1.021255 8 C py 104 -0.907789 7 C s + 94 0.519093 6 C py 106 0.510056 7 C py - Vector 67 Occ=0.000000E+00 E= 2.513463E-01 Symmetry=a1' - MO Center= 8.1E-13, 4.3E-13, 9.1E-15, r^2= 9.9E+00 + Vector 67 Occ=0.000000D+00 E= 2.513467D-01 Symmetry=a1' + MO Center= 2.1D-13, 3.4D-14, 1.7D-16, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 1.048764 6 C s 104 1.048764 7 C s - 119 1.048764 8 C s 21 -1.007133 1 Fe dxx - 24 -1.007133 1 Fe dyy 134 -0.953904 9 O s + 104 1.048782 7 C s 119 1.048782 8 C s + 89 1.048782 6 C s 21 -1.007145 1 Fe dxx + 24 -1.007145 1 Fe dyy 134 -0.953904 9 O s 164 -0.953904 11 O s 149 -0.953904 10 O s - 124 -0.935018 8 C py 108 -0.935018 7 C px + 124 -0.935012 8 C py 108 -0.935012 7 C px - Vector 68 Occ=0.000000E+00 E= 2.619231E-01 Symmetry=e" - MO Center= -1.8E-01, 3.2E-01, 8.2E-16, r^2= 7.5E+00 + Vector 68 Occ=0.000000D+00 E= 2.619224D-01 Symmetry=e" + MO Center= 3.1D-01, -2.0D-01, -6.7D-15, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 5.548495 1 Fe dxz 110 1.710230 7 C pz - 48 1.481625 3 C px 33 -1.481625 2 C px - 95 -1.471729 6 C pz 25 0.740620 1 Fe dyz - 107 -0.296113 7 C pz 17 0.275627 1 Fe dxz - 92 0.254819 6 C pz 125 -0.238501 8 C pz + 25 -5.568468 1 Fe dyz 125 -1.731101 8 C pz + 49 -1.486940 3 C py 34 1.486940 2 C py + 95 1.436841 6 C pz 23 -0.571546 1 Fe dxz + 122 0.299721 8 C pz 110 0.294260 7 C pz + 19 -0.276619 1 Fe dyz 92 -0.248773 6 C pz - Vector 69 Occ=0.000000E+00 E= 2.619231E-01 Symmetry=e" - MO Center= 1.8E-01, -3.2E-01, 3.9E-15, r^2= 7.5E+00 + Vector 69 Occ=0.000000D+00 E= 2.619224D-01 Symmetry=e" + MO Center= -3.1D-01, 2.0D-01, 3.3D-15, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -5.548495 1 Fe dyz 125 -1.837105 8 C pz - 34 1.481625 2 C py 49 -1.481625 3 C py - 95 1.125100 6 C pz 23 0.740620 1 Fe dxz - 110 0.712004 7 C pz 122 0.318081 8 C pz - 19 -0.275627 1 Fe dyz 170 0.229665 11 O pz + 23 -5.568468 1 Fe dxz 110 -1.829012 7 C pz + 48 -1.486940 3 C px 33 1.486940 2 C px + 95 1.169343 6 C pz 125 0.659669 8 C pz + 25 0.571546 1 Fe dyz 107 0.316673 7 C pz + 17 -0.276619 1 Fe dxz 155 0.228656 10 O pz - Vector 70 Occ=0.000000E+00 E= 2.905479E-01 Symmetry=a1' - MO Center= -6.9E-16, 6.1E-14, 9.9E-14, r^2= 9.0E+00 + Vector 70 Occ=0.000000D+00 E= 2.905477D-01 Symmetry=a1' + MO Center= -1.4D-15, -3.7D-15, -3.6D-16, r^2= 9.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -5.391274 1 Fe s 26 3.107070 1 Fe dzz - 24 1.714757 1 Fe dyy 21 1.714757 1 Fe dxx - 44 -0.850165 3 C s 29 -0.850165 2 C s - 4 0.644664 1 Fe s 59 0.486069 4 O s - 74 0.486069 5 O s 35 -0.419040 2 C pz + 5 -5.391265 1 Fe s 26 3.107130 1 Fe dzz + 24 1.714745 1 Fe dyy 21 1.714745 1 Fe dxx + 44 -0.850230 3 C s 29 -0.850230 2 C s + 4 0.644680 1 Fe s 74 0.486092 5 O s + 59 0.486092 4 O s 50 0.419055 3 C pz - Vector 71 Occ=0.000000E+00 E= 3.027588E-01 Symmetry=e" - MO Center= -2.4E-01, -6.4E-02, -5.0E-16, r^2= 6.3E+00 + Vector 71 Occ=0.000000D+00 E= 3.027574D-01 Symmetry=e" + MO Center= 1.5D-01, 2.0D-01, -1.1D-15, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.471619 1 Fe dyz 23 0.848665 1 Fe dxz - 31 -0.479572 2 C py 46 0.479572 3 C py - 95 -0.477951 6 C pz 125 0.350105 8 C pz - 49 -0.310083 3 C py 34 0.310083 2 C py - 92 -0.305342 6 C pz 45 0.276563 3 C px + 25 -1.269903 1 Fe dyz 23 1.128239 1 Fe dxz + 125 -0.442392 8 C pz 31 0.413859 2 C py + 46 -0.413859 3 C py 110 0.413211 7 C pz + 45 0.367691 3 C px 30 -0.367691 2 C px + 122 -0.282650 8 C pz 34 -0.267611 2 C py - Vector 72 Occ=0.000000E+00 E= 3.027588E-01 Symmetry=e" - MO Center= 2.4E-01, 6.4E-02, 5.1E-16, r^2= 6.3E+00 + Vector 72 Occ=0.000000D+00 E= 3.027574D-01 Symmetry=e" + MO Center= -1.5D-01, -2.0D-01, 5.9D-16, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.471619 1 Fe dxz 25 -0.848665 1 Fe dyz - 30 -0.479572 2 C px 45 0.479572 3 C px - 110 0.478078 7 C pz 125 -0.349757 8 C pz - 33 0.310083 2 C px 48 -0.310083 3 C px - 107 0.305424 7 C pz 31 0.276563 2 C py + 23 -1.269903 1 Fe dxz 25 -1.128239 1 Fe dyz + 95 0.493982 6 C pz 30 0.413859 2 C px + 45 -0.413859 3 C px 31 0.367691 2 C py + 46 -0.367691 3 C py 92 0.315612 6 C pz + 110 -0.272262 7 C pz 33 -0.267611 2 C px - Vector 73 Occ=0.000000E+00 E= 3.296655E-01 Symmetry=a2" - MO Center= -5.5E-16, 7.4E-15, -7.3E-14, r^2= 1.1E+01 + Vector 73 Occ=0.000000D+00 E= 3.296645D-01 Symmetry=a2" + MO Center= -1.0D-15, -6.7D-15, 5.0D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -2.500734 1 Fe pz 50 -1.462266 3 C pz - 35 -1.462266 2 C pz 74 -0.818924 5 O s - 59 0.818924 4 O s 110 0.767796 7 C pz - 95 0.767796 6 C pz 125 0.767796 8 C pz - 29 0.747251 2 C s 44 -0.747251 3 C s + 14 2.500725 1 Fe pz 35 1.462264 2 C pz + 50 1.462264 3 C pz 59 -0.818922 4 O s + 74 0.818922 5 O s 125 -0.767796 8 C pz + 110 -0.767796 7 C pz 95 -0.767796 6 C pz + 29 -0.747241 2 C s 44 0.747241 3 C s - Vector 74 Occ=0.000000E+00 E= 3.361772E-01 Symmetry=e' - MO Center= -3.8E-01, -3.1E-01, -5.6E-15, r^2= 8.6E+00 + Vector 74 Occ=0.000000D+00 E= 3.361777D-01 Symmetry=e' + MO Center= 3.8D-01, 3.2D-01, 4.4D-16, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.557879 1 Fe dxx 24 -1.557879 1 Fe dyy - 12 1.110347 1 Fe px 108 1.083912 7 C px - 124 -1.056962 8 C py 13 -1.006436 1 Fe py - 104 -0.925821 7 C s 119 0.874789 8 C s - 149 0.872646 10 O s 94 0.851019 6 C py + 22 -3.116615 1 Fe dxy 109 -1.117593 7 C py + 13 1.103993 1 Fe py 123 -1.091212 8 C px + 89 1.039873 6 C s 12 1.013386 1 Fe px + 134 -0.980153 9 O s 93 0.814114 6 C px + 94 0.744534 6 C py 34 -0.578768 2 C py - Vector 75 Occ=0.000000E+00 E= 3.361772E-01 Symmetry=e' - MO Center= 3.8E-01, 3.1E-01, -2.4E-15, r^2= 8.6E+00 + Vector 75 Occ=0.000000D+00 E= 3.361777D-01 Symmetry=e' + MO Center= -3.8D-01, -3.2D-01, 5.0D-15, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -3.115757 1 Fe dxy 109 -1.119234 7 C py - 13 1.110347 1 Fe py 123 -1.088979 8 C px - 89 1.039583 6 C s 12 1.006436 1 Fe px - 134 -0.979873 9 O s 93 0.819002 6 C px - 94 0.739205 6 C py 49 -0.582094 3 C py + 21 -1.558308 1 Fe dxx 24 1.558308 1 Fe dyy + 12 -1.103993 1 Fe px 108 -1.082487 7 C px + 124 1.058987 8 C py 13 1.013386 1 Fe py + 104 0.922806 7 C s 119 -0.878308 8 C s + 149 -0.869809 10 O s 94 -0.846338 6 C py - Vector 76 Occ=0.000000E+00 E= 3.633835E-01 Symmetry=a1' - MO Center= 9.6E-13, 7.0E-13, -1.4E-13, r^2= 1.2E+01 + Vector 76 Occ=0.000000D+00 E= 3.633842D-01 Symmetry=a1' + MO Center= -3.6D-14, -8.9D-14, -4.1D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 4.796217 3 C s 29 4.796217 2 C s - 26 -3.981544 1 Fe dzz 5 -2.236363 1 Fe s - 74 -1.581134 5 O s 59 -1.581134 4 O s - 24 1.358859 1 Fe dyy 21 1.358859 1 Fe dxx - 80 -0.924070 5 O pz 65 0.924070 4 O pz + 44 -4.796215 3 C s 29 -4.796215 2 C s + 26 3.981522 1 Fe dzz 5 2.236425 1 Fe s + 74 1.581123 5 O s 59 1.581123 4 O s + 24 -1.358890 1 Fe dyy 21 -1.358890 1 Fe dxx + 80 0.924069 5 O pz 65 -0.924069 4 O pz - Vector 77 Occ=0.000000E+00 E= 3.717516E-01 Symmetry=a2' - MO Center= -8.2E-13, -2.7E-13, -1.8E-17, r^2= 8.3E+00 + Vector 77 Occ=0.000000D+00 E= 3.717515D-01 Symmetry=a2' + MO Center= 6.9D-14, -2.7D-14, -3.1D-19, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 -0.823347 7 C py 123 0.823347 8 C px - 94 0.602732 6 C py 93 -0.602732 6 C px - 106 0.426593 7 C py 120 -0.426593 8 C px + 123 0.823349 8 C px 109 -0.823349 7 C py + 94 0.602733 6 C py 93 -0.602733 6 C px + 120 -0.426593 8 C px 106 0.426593 7 C py 90 0.312288 6 C px 91 -0.312288 6 C py - 108 -0.220615 7 C px 124 0.220615 8 C py + 124 0.220616 8 C py 108 -0.220616 7 C px - Vector 78 Occ=0.000000E+00 E= 3.840746E-01 Symmetry=e' - MO Center= 5.7E-01, 6.4E-01, -3.0E-15, r^2= 7.3E+00 + Vector 78 Occ=0.000000D+00 E= 3.840742D-01 Symmetry=e' + MO Center= -3.3D-01, -7.8D-01, -2.6D-16, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -2.387970 1 Fe dxx 24 2.387970 1 Fe dyy - 93 1.800903 6 C px 94 -1.783433 6 C py - 109 -1.196883 7 C py 123 1.066556 8 C px - 13 0.746505 1 Fe py 12 -0.703046 1 Fe px - 108 -0.683724 7 C px 119 -0.675954 8 C s + 22 -4.689697 1 Fe dxy 123 -2.351050 8 C px + 109 -1.917404 7 C py 12 0.850544 1 Fe px + 89 0.753400 6 C s 94 0.629446 6 C py + 13 0.572828 1 Fe py 104 -0.504003 7 C s + 124 -0.491306 8 C py 21 0.457505 1 Fe dxx - Vector 79 Occ=0.000000E+00 E= 3.840746E-01 Symmetry=e' - MO Center= -5.7E-01, -6.4E-01, 9.3E-17, r^2= 7.3E+00 + Vector 79 Occ=0.000000D+00 E= 3.840742D-01 Symmetry=e' + MO Center= 3.3D-01, 7.8D-01, -2.4D-16, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -4.775940 1 Fe dxy 123 -2.207408 8 C px - 109 -2.139547 7 C py 89 0.767244 6 C s - 12 0.746505 1 Fe px 13 0.703046 1 Fe py - 104 -0.403543 7 C s 48 0.393245 3 C px - 33 0.393245 2 C px 124 -0.389267 8 C py + 21 2.344848 1 Fe dxx 24 -2.344848 1 Fe dyy + 93 -1.815622 6 C px 94 1.703984 6 C py + 109 1.527692 7 C py 22 0.915011 1 Fe dxy + 13 -0.850544 1 Fe py 108 0.731228 7 C px + 119 0.725961 8 C s 123 -0.694870 8 C px - Vector 80 Occ=0.000000E+00 E= 4.590903E-01 Symmetry=e" - MO Center= 2.8E-01, -2.2E-01, 4.3E-16, r^2= 8.9E+00 + Vector 80 Occ=0.000000D+00 E= 4.590892D-01 Symmetry=e" + MO Center= -5.2D-02, -3.5D-01, -8.1D-15, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 -3.575484 1 Fe dyz 34 1.910315 2 C py - 49 -1.910315 3 C py 125 0.476868 8 C pz - 122 -0.439504 8 C pz 95 -0.373396 6 C pz - 92 0.344140 6 C pz 61 -0.268091 4 O py - 76 0.268091 5 O py 167 -0.199016 11 O pz + 25 3.197425 1 Fe dyz 49 1.708323 3 C py + 34 -1.708323 2 C py 23 -1.611844 1 Fe dxz + 33 0.861177 2 C px 48 -0.861177 3 C px + 125 -0.491165 8 C pz 122 0.452684 8 C pz + 110 0.334081 7 C pz 107 -0.307907 7 C pz - Vector 81 Occ=0.000000E+00 E= 4.590903E-01 Symmetry=e" - MO Center= -2.8E-01, 2.2E-01, -2.0E-13, r^2= 8.9E+00 + Vector 81 Occ=0.000000D+00 E= 4.590892D-01 Symmetry=e" + MO Center= 5.2D-02, 3.5D-01, 3.6D-15, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -3.575484 1 Fe dxz 48 -1.910315 3 C px - 33 1.910315 2 C px 110 0.490900 7 C pz - 107 -0.452437 7 C pz 95 -0.335059 6 C pz - 92 0.308807 6 C pz 75 0.268091 5 O px - 60 -0.268091 4 O px 152 -0.204873 10 O pz + 23 -3.197425 1 Fe dxz 33 1.708323 2 C px + 48 -1.708323 3 C px 25 -1.611844 1 Fe dyz + 34 0.861177 2 C py 49 -0.861177 3 C py + 95 -0.476456 6 C pz 92 0.439127 6 C pz + 110 0.374267 7 C pz 107 -0.344944 7 C pz - Vector 82 Occ=0.000000E+00 E= 4.617564E-01 Symmetry=e' - MO Center= -1.8E-01, -1.8E-01, 5.2E-14, r^2= 7.1E+00 + Vector 82 Occ=0.000000D+00 E= 4.617568D-01 Symmetry=e' + MO Center= -2.3D-01, 1.2D-01, -7.9D-14, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 -4.654874 7 C s 119 4.612616 8 C s - 24 -3.114967 1 Fe dyy 21 3.114967 1 Fe dxx - 12 -2.747881 1 Fe px 13 2.704817 1 Fe py - 93 -1.305733 6 C px 94 1.289597 6 C py - 123 -1.220809 8 C px 109 1.199514 7 C py + 104 5.313828 7 C s 12 3.815710 1 Fe px + 22 3.726298 1 Fe dxy 89 -3.200344 6 C s + 21 -2.496445 1 Fe dxx 24 2.496445 1 Fe dyy + 119 -2.113484 8 C s 123 1.776252 8 C px + 93 1.651055 6 C px 108 1.441676 7 C px - Vector 83 Occ=0.000000E+00 E= 4.617564E-01 Symmetry=e' - MO Center= 1.8E-01, 1.8E-01, 1.5E-13, r^2= 7.1E+00 + Vector 83 Occ=0.000000D+00 E= 4.617568D-01 Symmetry=e' + MO Center= 2.3D-01, -1.2D-01, 8.9D-14, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -6.229935 1 Fe dxy 89 5.350588 6 C s - 13 -2.747881 1 Fe py 119 -2.711890 8 C s - 12 -2.704817 1 Fe px 104 -2.638698 7 C s - 109 -1.357743 7 C py 123 -1.338628 8 C px - 124 -1.116791 8 C py 108 -1.101452 7 C px + 22 -4.992890 1 Fe dxy 119 -4.915659 8 C s + 89 4.288160 6 C s 13 -3.815710 1 Fe py + 21 -1.863149 1 Fe dxx 24 1.863149 1 Fe dyy + 109 -1.804313 7 C py 94 -1.594934 6 C py + 124 -1.469736 8 C py 169 0.801592 11 O py - Vector 84 Occ=0.000000E+00 E= 4.670491E-01 Symmetry=a2" - MO Center= 1.3E-14, -1.1E-15, 3.5E-14, r^2= 5.8E+00 + Vector 84 Occ=0.000000D+00 E= 4.670498D-01 Symmetry=a2" + MO Center= 4.9D-16, 1.3D-15, 1.6D-13, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -4.701447 1 Fe pz 29 3.605124 2 C s - 44 -3.605124 3 C s 50 -1.836126 3 C pz - 35 -1.836126 2 C pz 65 0.629104 4 O pz - 80 0.629104 5 O pz 77 0.320770 5 O pz - 62 0.320770 4 O pz 11 -0.314405 1 Fe pz + 14 4.701449 1 Fe pz 29 -3.605126 2 C s + 44 3.605126 3 C s 35 1.836126 2 C pz + 50 1.836126 3 C pz 65 -0.629100 4 O pz + 80 -0.629100 5 O pz 62 -0.320770 4 O pz + 77 -0.320770 5 O pz 11 0.314405 1 Fe pz - Vector 85 Occ=0.000000E+00 E= 5.009833E-01 Symmetry=a1' - MO Center= -3.6E-12, -3.8E-12, -4.1E-15, r^2= 1.1E+01 + Vector 85 Occ=0.000000D+00 E= 5.009834D-01 Symmetry=a1' + MO Center= -5.1D-14, 1.2D-13, -1.1D-13, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 3.271704 1 Fe s 4 -2.063291 1 Fe s - 26 -1.543021 1 Fe dzz 104 -1.137029 7 C s - 119 -1.137029 8 C s 89 -1.137029 6 C s - 169 0.830183 11 O py 153 0.830183 10 O px - 24 -0.616216 1 Fe dyy 21 -0.616216 1 Fe dxx + 5 3.271697 1 Fe s 4 -2.063278 1 Fe s + 26 -1.543023 1 Fe dzz 104 -1.137027 7 C s + 89 -1.137027 6 C s 119 -1.137027 8 C s + 153 0.830187 10 O px 169 0.830187 11 O py + 24 -0.616218 1 Fe dyy 21 -0.616218 1 Fe dxx center of mass @@ -5037,9 +5019,9 @@ case t22 --- (acm) DFT (energy) moments of inertia (a.u.) ------------------ - 2255.012792094185 0.000000000000 0.000000000000 - 0.000000000000 2255.012792094185 0.000000000000 - 0.000000000000 0.000000000000 1950.260605202689 + 2255.012792094188 0.000000000000 0.000000000000 + 0.000000000000 2255.012792094188 0.000000000000 + 0.000000000000 0.000000000000 1950.260605202691 Multipole analysis of the density --------------------------------- @@ -5052,37 +5034,18 @@ case t22 --- (acm) DFT (energy) 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - 2 2 0 0 -53.630871 -270.658514 -270.658514 487.686157 + 2 2 0 0 -53.630863 -270.658510 -270.658510 487.686157 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -53.630871 -270.658514 -270.658514 487.686157 + 2 0 2 0 -53.630863 -270.658510 -270.658510 487.686157 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -52.665970 -346.383171 -346.383171 640.100373 + 2 0 0 2 -52.665990 -346.383181 -346.383181 640.100373 ------------------------------------------------------------- -EAF file 1: "./dft_feco5.aoints.0" size=133693440 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 255 8 0 2032 2032 - data(b): 1.34e+08 4.19e+06 0.00e+00 1.07e+09 - time(s): 1.25e+01 7.41e-02 0.00e+00 3.30e+01 5.18e-03 -rate(mb/s): 1.07e+01 5.66e+01 0.00e+00* 3.23e+01* ------------------------------------------------------------- -* = Effective rate. Full wait time used for read and write. - - - Parallel integral file used 255 records with 0 large values - - - Task times cpu: 156.9s wall: 191.2s - - - NWChem Input Module - ------------------- + Parallel integral file used 256 records with 0 large values + Task times cpu: 9.9s wall: 10.1s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -5093,11 +5056,11 @@ rate(mb/s): 1.07e+01 5.66e+01 0.00e+00* 3.23e+01* ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1173 1173 7.52e+05 5.09e+05 4.57e+05 0 0 0 -bytes total: 1.91e+09 5.38e+08 1.26e+09 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 9168896 bytes - +calls: 1590 1590 1.77e+05 1.35e+05 8.23e+04 0 0 2.91e+04 +number of processes/call 1.18e+00 1.06e+00 1.01e+00 0.00e+00 0.00e+00 +bytes total: 5.89e+08 2.92e+08 1.45e+08 0.00e+00 0.00e+00 2.33e+05 +bytes remote: 3.76e+08 1.79e+08 1.03e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 2399456 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -5106,58 +5069,47 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 67 54 + maximum number of blocks 36 63 current total bytes 0 0 - maximum total bytes 15888944 71599324 - maximum total K-bytes 15889 71600 - maximum total M-bytes 16 72 + maximum total bytes 55925040 36479104 + maximum total K-bytes 55926 36480 + maximum total M-bytes 56 37 + + + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.0.1" (2001), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - R. J. Harrison, J. A. Nichols, T. P. Straatsma, M. Dupuis, E. J. Bylaska, - G. I. Fann, T. L. Windus, E. Apra, J. Anchell, D. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, B. de Jong, M. Deegan, K. Dyall, D. Elwood, - H. Fruchtl, E. Glendenning, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, - R. Kendall, R. Kobayashi, R, Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - J. Nieplocha, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, - J. van Lenthe, K. Wolinski, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.0.1" (2001), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - REFERENCES - ---------- - - Where appropriate, please cite the following reference(s) - when publishing results obtained with NWChem: - - - 1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison, - R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, - H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha, - "Parallel Computational Chemistry Made Easier: The Development of NWChem," - Int. J. Quantum Chem. Symposium 29, 475-483 (1995). - - - - Total times cpu: 624.2s wall: 697.1s + Total times cpu: 43.6s wall: 44.5s diff --git a/QA/tests/dft_he2+/dft_he2+.out b/QA/tests/dft_he2+/dft_he2+.out index 96cd96ef22..8775e42d59 100644 --- a/QA/tests/dft_he2+/dft_he2+.out +++ b/QA/tests/dft_he2+/dft_he2+.out @@ -1,5 +1,5 @@ argument 1 = dft_he2+.nw - + ============================== echo of input deck ============================== @@ -100,89 +100,53 @@ task dft gradient - - - Northwest Computational Chemistry Package (NWChem) 5.1 + + + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999 - 2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC05-76RL01830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = curie - program = ../../../bin/LINUX64/nwchem - date = Tue Dec 9 15:04:44 2008 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:21:02 2010 - compiled = Tue_Dec_09_12:27:30_2008 - source = /home/niri/nwchem/nwchem-dev + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = dft_he2+.nw prefix = he2+. - data base = ./he2+.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/he2+.db status = startup - nproc = 4 + nproc = 4 time left = -1s @@ -190,50 +154,50 @@ task dft gradient Memory information ------------------ - heap = 4194305 doubles = 32.0 Mbytes - stack = 4194305 doubles = 32.0 Mbytes - global = 8388608 doubles = 64.0 Mbytes (distinct from heap & stack) - total = 16777218 doubles = 128.0 Mbytes - verify = yes - hardfail = no + heap = 4194305 doubles = 32.0 Mbytes + stack = 4194305 doubles = 32.0 Mbytes + global = 8388608 doubles = 64.0 Mbytes (distinct from heap & stack) + total = 16777218 doubles = 128.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + he2+ hcth functional -------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 he 2.0000 0.00000000 0.58000000 0.00000000 2 he 2.0000 0.00000000 -0.58000000 0.00000000 - + Atomic Mass ----------- - + he 4.002600 - + Effective nuclear repulsion energy (a.u.) 1.8247491345 @@ -242,21 +206,21 @@ task dft gradient X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 1 - + Symmetry unique atoms - + 1 - - library name resolved from: environment - library file name is: + + library name resolved from: .nwchemrc + library file name is: Basis "ao basis" -> "" (cartesian) ----- @@ -269,11 +233,11 @@ task dft gradient 1 S 7.56165490E+00 0.097059 1 S 2.08559900E+00 0.280729 1 S 6.14339200E-01 0.474222 - + 2 S 1.82921200E-01 1.000000 - + 3 P 1.83000000E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -283,8 +247,8 @@ task dft gradient he modified:DZVP (DFT Orbital) 3 5 2s1p - library name resolved from: environment - library file name is: + library name resolved from: .nwchemrc + library file name is: Basis "cd basis" -> "" (cartesian) ----- @@ -293,39 +257,40 @@ task dft gradient Exponent Coefficients -------------- --------------------------------------------------------- 1 S 5.40000000E+01 1.000000 - + 2 S 9.00000000E+00 1.000000 - + 3 S 3.60000000E-01 1.000000 - + 4 S 1.80000000E+00 1.000000 - + 5 P 1.80000000E+00 1.000000 - + 6 D 1.80000000E+00 1.000000 - + Summary of "cd basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - he DGauss_A2_DFT_Coulomb_Fitting 6 13 4s1p1d + he DGauss A2 DFT Coulomb Fitting 6 13 4s1p1d + NWChem DFT Module ----------------- - - + + he2+ hcth functional - - + + Caching 1-el integrals itol2e modified to match energy convergence criterion. tol_rho modified to match energy convergence criterion. - + General Information ------------------- SCF calculation type: DFT @@ -346,13 +311,13 @@ task dft gradient Convergence on energy requested: 1.00D-10 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - HCTH Method XC Functiona - HCTH Exchange Functiona 1.000 + HCTH Method XC Functional + HCTH Exchange Functional 1.000 HCTH Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -364,7 +329,7 @@ task dft gradient Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -379,7 +344,7 @@ task dft gradient dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-13 @@ -388,14 +353,14 @@ task dft gradient XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-11 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -5.72112150 Renormalizing density from 4.00 to 3 - + Non-variational initial energy ------------------------------ @@ -404,54 +369,54 @@ task dft gradient 2-e energy = 2.098116 HOMO = -1.163870 LUMO = -0.036107 - - + + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 b1 4 a1 5 a1 6 b2 7 a2 8 b2 9 a1 10 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 b1 4 a1 5 a1 6 b2 7 a2 8 b2 9 a1 10 b2 - - Time after variat. SCF: 0.1 - + + Time after variat. SCF: 0.0 + 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 2600. This is reduced with Schwarz screening to: 1586. - Incore requires a per proc buffer size of: 5428. + Incore requires a per proc buffer size of: 5429. The minimum integral buffer size is: 234 Minimum dble words available (all nodes) is: 8387012 This is reduced (for later use) to: 8229278 @@ -461,25 +426,25 @@ task dft gradient 2e- integral storage on stack. The percent of 3c 2e- integrals held in-core is: 100.00 - Time prior to 1st pass: 0.1 + Time prior to 1st pass: 0.0 - Grid_pts file = ./he2+.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 173843 - - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + Max. records in memory = 3 Max. recs in file = 111204 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Memory utilization after 1st SCF pass: @@ -495,12 +460,15 @@ task dft gradient Symmetry fudging - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + d= 0,ls=0.0,diis 2 -5.0400934069 -8.23D-03 2.14D-03 4.15D-04 0.1 1.96D-03 5.12D-04 @@ -508,12 +476,15 @@ task dft gradient Symmetry fudging - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + d= 0,ls=0.0,diis 3 -5.0403832218 -2.90D-04 5.17D-04 1.42D-06 0.2 8.24D-05 4.61D-07 @@ -524,15 +495,28 @@ task dft gradient !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -5.0403838729 -6.51D-07 1.70D-05 2.61D-09 0.2 + 5.16D-06 3.33D-09 + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 4 -5.0403838729 -6.51D-07 1.70D-05 2.61D-09 0.2 - 5.16D-06 3.33D-09 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + d= 0,ls=0.0,diis 5 -5.0403838749 -2.01D-09 6.54D-07 3.51D-12 0.2 1.59D-07 3.18D-12 @@ -542,14 +526,7 @@ task dft gradient !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 6 -5.0403838749 1.48D-12 8.37D-09 4.71D-16 0.2 + d= 0,ls=0.0,diis 6 -5.0403838749 1.47D-12 8.37D-09 4.71D-16 0.3 2.60D-09 7.68D-16 @@ -564,151 +541,151 @@ task dft gradient Total iterative time = 0.2s - + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.373582D+00 Symmetry=a1 - MO Center= -3.0D-21, -8.5D-36, 3.6D-18, r^2= 5.5D-01 + MO Center= -2.5D-25, -7.6D-16, 3.9D-18, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.601389 1 He s 6 -0.601389 2 He s - + 6 -0.601389 2 He s 1 -0.601389 1 He s + Vector 2 Occ=1.000000D+00 E=-1.118795D+00 Symmetry=b2 - MO Center= -1.7D-25, 8.1D-18, -5.5D-17, r^2= 6.5D-01 + MO Center= -2.0D-17, 7.3D-16, 4.7D-18, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.696184 1 He s 6 0.696184 2 He s - - Vector 3 Occ=0.000000D+00 E=-1.637447D-01 Symmetry=b1 - MO Center= 3.0D-21, 2.4D-43, 1.5D-58, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.551445 1 He px 8 -0.551445 2 He px - - Vector 4 Occ=0.000000D+00 E=-1.637447D-01 Symmetry=a1 - MO Center= 2.5D-67, 0.0D+00, -2.1D-16, r^2= 2.1D+00 + 1 0.696184 1 He s 6 -0.696184 2 He s + + Vector 3 Occ=0.000000D+00 E=-1.637447D-01 Symmetry=a1 + MO Center= -1.4D-60, 0.0D+00, 1.3D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.551445 1 He pz 10 0.551445 2 He pz - + + Vector 4 Occ=0.000000D+00 E=-1.637447D-01 Symmetry=b1 + MO Center= 2.5D-25, 1.6D-51, 1.5D-66, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.551445 1 He px 8 0.551445 2 He px + Vector 5 Occ=0.000000D+00 E=-4.899625D-02 Symmetry=a1 - MO Center= 4.8D-30, -4.1D-14, 1.5D-16, r^2= 3.1D+00 + MO Center= 1.9D-42, -1.7D-32, -2.3D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.682720 2 He py 4 0.682720 1 He py - 2 0.635008 1 He s 7 0.635008 2 He s - 6 -0.274397 2 He s 1 -0.274397 1 He s - + 4 0.682720 1 He py 9 -0.682720 2 He py + 7 0.635008 2 He s 2 0.635008 1 He s + 1 -0.274397 1 He s 6 -0.274397 2 He s + Vector 6 Occ=0.000000D+00 E=-2.371666D-02 Symmetry=b2 - MO Center= 1.9D-22, 4.0D-14, 1.3D-15, r^2= 3.5D+00 + MO Center= -4.0D-17, -2.2D-16, -1.2D-15, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.675072 2 He s 2 1.675072 1 He s - 4 -1.624416 1 He py 9 -1.624416 2 He py - 1 0.327727 1 He s 6 -0.327727 2 He s - + 2 -1.675072 1 He s 7 1.675072 2 He s + 4 1.624416 1 He py 9 1.624416 2 He py + 6 0.327727 2 He s 1 -0.327727 1 He s + Vector 7 Occ=0.000000D+00 E= 7.395293D-02 Symmetry=a2 - MO Center= -1.9D-22, -1.0D-31, 2.3D-47, r^2= 2.9D+00 + MO Center= 5.9D-17, -1.4D-33, -2.7D-48, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.185520 1 He px 8 -1.185520 2 He px - + Vector 8 Occ=0.000000D+00 E= 7.395293D-02 Symmetry=b2 - MO Center= -1.4D-61, 0.0D+00, -1.9D-15, r^2= 2.9D+00 + MO Center= -1.1D-63, 0.0D+00, 1.7D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.185520 1 He pz 10 -1.185520 2 He pz - + 5 -1.185520 1 He pz 10 1.185520 2 He pz + Vector 9 Occ=0.000000D+00 E= 1.808341D-01 Symmetry=a1 - MO Center= -1.0D-47, -6.2D-16, 5.8D-17, r^2= 1.4D+00 + MO Center= -1.3D-32, -2.1D-15, 8.9D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.685169 2 He s 1 0.685169 1 He s - 9 -0.525631 2 He py 4 0.525631 1 He py - 7 -0.481432 2 He s 2 -0.481432 1 He s - + 6 -0.685169 2 He s 1 -0.685169 1 He s + 9 0.525631 2 He py 4 -0.525631 1 He py + 7 0.481432 2 He s 2 0.481432 1 He s + Vector 10 Occ=0.000000D+00 E= 6.146879D-01 Symmetry=b2 - MO Center= 1.0D-32, 8.9D-16, 6.6D-16, r^2= 2.6D+00 + MO Center= -1.5D-33, 1.6D-15, -4.7D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -6.281321 2 He s 2 6.281321 1 He s - 4 -3.077083 1 He py 9 -3.077083 2 He py - 1 -0.700385 1 He s 6 0.700385 2 He s - - + 2 -6.281321 1 He s 7 6.281321 2 He s + 4 3.077083 1 He py 9 3.077083 2 He py + 1 0.700385 1 He s 6 -0.700385 2 He s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-1.265415D+00 Symmetry=a1 - MO Center= -1.2D-25, -6.9D-17, -4.8D-18, r^2= 5.7D-01 + MO Center= 8.9D-19, -3.8D-16, -2.1D-18, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.569135 1 He s 6 0.569135 2 He s - + 6 0.569135 2 He s 1 0.569135 1 He s + Vector 2 Occ=0.000000D+00 E=-9.868960D-01 Symmetry=b2 - MO Center= 3.8D-23, 3.5D-16, -9.8D-17, r^2= 6.9D-01 + MO Center= 2.8D-19, 3.8D-16, -3.8D-18, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.665088 1 He s 6 -0.665088 2 He s 2 0.267245 1 He s 7 -0.267245 2 He s - - Vector 3 Occ=0.000000D+00 E=-1.509382D-01 Symmetry=b1 - MO Center= 3.7D-25, -2.0D-21, -3.9D-35, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.551445 1 He px 8 -0.551445 2 He px - - Vector 4 Occ=0.000000D+00 E=-1.509382D-01 Symmetry=a1 - MO Center= 1.1D-27, 0.0D+00, 1.1D-17, r^2= 2.1D+00 + + Vector 3 Occ=0.000000D+00 E=-1.509382D-01 Symmetry=a1 + MO Center= -2.2D-55, 0.0D+00, 1.8D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -0.551445 1 He pz 10 -0.551445 2 He pz - + + Vector 4 Occ=0.000000D+00 E=-1.509382D-01 Symmetry=b1 + MO Center= -8.9D-19, 2.6D-38, -6.9D-54, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.551445 1 He px 8 0.551445 2 He px + Vector 5 Occ=0.000000D+00 E=-5.884761D-03 Symmetry=a1 - MO Center= 5.8D-25, -5.6D-16, 1.6D-18, r^2= 3.1D+00 + MO Center= -4.0D-33, 3.6D-15, -2.2D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.697536 2 He py 4 0.697536 1 He py - 2 0.620099 1 He s 7 0.620099 2 He s - 1 -0.263656 1 He s 6 -0.263656 2 He s - + 4 -0.697536 1 He py 9 0.697536 2 He py + 7 -0.620099 2 He s 2 -0.620099 1 He s + 1 0.263656 1 He s 6 0.263656 2 He s + Vector 6 Occ=0.000000D+00 E= 3.749007D-02 Symmetry=b2 - MO Center= 3.4D-22, 6.7D-16, 5.5D-16, r^2= 3.4D+00 + MO Center= -4.4D-17, -3.3D-15, -1.9D-15, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -1.557340 1 He py 9 -1.557340 2 He py + 9 -1.557340 2 He py 4 -1.557340 1 He py 2 1.544533 1 He s 7 -1.544533 2 He s 6 -0.365881 2 He s 1 0.365881 1 He s - + Vector 7 Occ=0.000000D+00 E= 9.942311D-02 Symmetry=a2 - MO Center= -3.8D-22, -1.8D-31, 1.3D-34, r^2= 2.9D+00 + MO Center= 4.4D-17, -1.5D-33, -3.7D-48, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.185520 1 He px 8 1.185520 2 He px - + Vector 8 Occ=0.000000D+00 E= 9.942311D-02 Symmetry=b2 - MO Center= 1.8D-40, 0.0D+00, -7.4D-16, r^2= 2.9D+00 + MO Center= -1.8D-62, 0.0D+00, 2.4D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -1.185520 1 He pz 10 1.185520 2 He pz - + Vector 9 Occ=0.000000D+00 E= 2.227621D-01 Symmetry=a1 - MO Center= -8.2D-25, -1.9D-16, -7.5D-18, r^2= 1.3D+00 + MO Center= 5.1D-35, -8.8D-16, 4.3D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.716233 1 He s 6 0.716233 2 He s - 9 -0.505327 2 He py 4 0.505327 1 He py - 7 -0.495846 2 He s 2 -0.495846 1 He s - + 6 -0.716233 2 He s 1 -0.716233 1 He s + 9 0.505327 2 He py 4 -0.505327 1 He py + 7 0.495846 2 He s 2 0.495846 1 He s + Vector 10 Occ=0.000000D+00 E= 6.704885D-01 Symmetry=b2 - MO Center= 2.1D-32, -2.9D-15, 2.8D-16, r^2= 2.6D+00 + MO Center= 2.2D-33, -6.7D-16, -5.1D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -6.310743 1 He s 7 6.310743 2 He s 4 3.111420 1 He py 9 3.111420 2 He py 6 -0.711622 2 He s 1 0.711622 1 He s - + alpha - beta orbital overlaps ----------------------------- @@ -723,7 +700,7 @@ task dft gradient Expectation value of S2: -------------------------- = 0.7518 (Exact = 0.7500) - + center of mass -------------- @@ -734,36 +711,36 @@ task dft gradient 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - + 2 2 0 0 -0.946343 -0.593660 -0.352683 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 0.415994 -3.068643 -1.320587 4.805224 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -0.946343 -0.593660 -0.352683 0.000000 - + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + he2+ hcth functional - - + + charge = 1.00 wavefunction = open shell @@ -777,7 +754,7 @@ task dft gradient x y z x y z 1 he 0.000000 1.096041 0.000000 0.000000 -0.017100 0.000000 2 he 0.000000 -1.096041 0.000000 0.000000 0.017100 0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -786,24 +763,25 @@ task dft gradient | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.3s wall: 0.7s - - + Task times cpu: 0.3s wall: 0.4s + + NWChem Input Module ------------------- - - + + he2+ Becke 1997 functional -------------------------- + NWChem DFT Module ----------------- - - + + he2+ Becke 1997 functional - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -824,14 +802,14 @@ task dft gradient Convergence on energy requested: 1.00D-10 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Becke 1997-1 Method XC Potentia + Becke 1997-1 Method XC Potential Hartree-Fock (Exact) Exchange 0.210 - Becke 1997-1 Exchange Functiona 1.000 + Becke 1997-1 Exchange Functional 1.000 Becke 1997-1 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -843,7 +821,7 @@ task dft gradient Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -858,7 +836,7 @@ task dft gradient dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-13 @@ -872,39 +850,39 @@ task dft gradient he2+ hcth functional - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - - 1 a1 2 b2 3 b1 4 a1 5 a1 + + 1 a1 2 b2 3 a1 4 b1 5 a1 6 b2 7 a2 8 b2 9 a1 10 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - - 1 a1 2 b2 3 b1 4 a1 5 a1 + + 1 a1 2 b2 3 a1 4 b1 5 a1 6 b2 7 a2 8 b2 9 a1 10 b2 - - Time after variat. SCF: 0.3 - + + Time after variat. SCF: 0.4 + 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 2600. This is reduced with Schwarz screening to: 1586. - Incore requires a per proc buffer size of: 5428. + Incore requires a per proc buffer size of: 5429. The minimum integral buffer size is: 234 Minimum dble words available (all nodes) is: 8387012 This is reduced (for later use) to: 8211918 @@ -914,23 +892,23 @@ he2+ hcth functional 2e- integral storage on stack. The percent of 3c 2e- integrals held in-core is: 100.00 - Time prior to 1st pass: 0.3 + Time prior to 1st pass: 0.4 #quartets = 1.560D+02 #integrals = 4.020D+02 #direct = 0.0% #cached =100.0% - Integral file = ./he2+.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/he2+.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 32597 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./he2+.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 173843 + Max. records in memory = 3 Max. recs in file = 111204 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated @@ -940,12 +918,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - Symmetry fudging - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + Symmetry fudging Memory utilization after 1st SCF pass: Heap Space remaining (MW): 4.02 4024832 @@ -963,7 +938,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging d= 0,ls=0.0,diis 2 -5.0145611124 -2.08D-04 4.27D-04 5.73D-06 0.4 @@ -973,22 +948,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry fudging - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - d= 0,ls=0.0,diis 3 -5.0145640437 -2.93D-06 7.89D-06 2.71D-10 0.4 - 2.55D-05 6.94D-08 - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 4 -5.0145640682 -2.44D-08 2.15D-06 3.27D-11 0.4 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -5.0145640437 -2.93D-06 7.89D-06 2.71D-10 0.5 + 2.55D-05 6.94D-08 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -5.0145640682 -2.44D-08 2.15D-06 3.27D-11 0.5 5.48D-07 3.77D-11 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging @@ -1009,152 +998,152 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Total iterative time = 0.2s - + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.466839D+00 Symmetry=a1 - MO Center= 4.9D-21, -1.2D-16, -1.8D-18, r^2= 5.5D-01 + MO Center= 2.0D-22, -1.7D-18, 6.4D-20, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.602242 1 He s 6 -0.602242 2 He s - + 1 0.602242 1 He s 6 0.602242 2 He s + Vector 2 Occ=1.000000D+00 E=-1.203024D+00 Symmetry=b2 - MO Center= -1.0D-22, 5.8D-18, 4.4D-17, r^2= 6.4D-01 + MO Center= -5.9D-17, -1.3D-16, -1.3D-19, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 -0.697150 1 He s 6 0.697150 2 He s - 2 -0.153674 1 He s 7 0.153674 2 He s - - Vector 3 Occ=0.000000D+00 E=-1.324134D-01 Symmetry=b1 - MO Center= -4.9D-21, 6.4D-43, -2.1D-58, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.551445 1 He px 8 0.551445 2 He px - - Vector 4 Occ=0.000000D+00 E=-1.324134D-01 Symmetry=a1 - MO Center= -2.6D-71, 0.0D+00, -1.0D-17, r^2= 2.1D+00 + 7 0.153674 2 He s 2 -0.153674 1 He s + + Vector 3 Occ=0.000000D+00 E=-1.324134D-01 Symmetry=a1 + MO Center= 3.1D-63, 0.0D+00, -9.0D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -0.551445 1 He pz 10 -0.551445 2 He pz - + + Vector 4 Occ=0.000000D+00 E=-1.324134D-01 Symmetry=b1 + MO Center= -2.0D-22, -4.4D-42, -3.7D-57, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.551445 1 He px 8 0.551445 2 He px + Vector 5 Occ=0.000000D+00 E=-1.316930D-02 Symmetry=a1 - MO Center= -2.1D-32, -4.0D-15, 1.8D-17, r^2= 3.1D+00 + MO Center= 2.4D-35, -2.2D-16, 5.7D-17, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 -0.690121 2 He py 4 0.690121 1 He py 2 0.628132 1 He s 7 0.628132 2 He s 6 -0.264230 2 He s 1 -0.264230 1 He s - + Vector 6 Occ=0.000000D+00 E= 1.373075D-02 Symmetry=b2 - MO Center= 1.7D-21, 3.8D-15, 7.3D-16, r^2= 3.5D+00 + MO Center= 3.8D-32, -1.1D-16, 7.4D-17, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.679893 2 He s 2 1.679893 1 He s - 4 -1.627019 1 He py 9 -1.627019 2 He py - 1 0.324820 1 He s 6 -0.324820 2 He s - - Vector 7 Occ=0.000000D+00 E= 1.102822D-01 Symmetry=a2 - MO Center= -1.6D-21, -7.0D-34, -1.0D-49, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.185520 1 He px 8 -1.185520 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.102822D-01 Symmetry=b2 - MO Center= 8.6D-64, 0.0D+00, -9.9D-16, r^2= 2.9D+00 + 2 -1.679893 1 He s 7 1.679893 2 He s + 4 1.627019 1 He py 9 1.627019 2 He py + 1 -0.324820 1 He s 6 0.324820 2 He s + + Vector 7 Occ=0.000000D+00 E= 1.102822D-01 Symmetry=b2 + MO Center= 6.8D-52, 0.0D+00, -3.0D-16, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.185520 1 He pz 10 -1.185520 2 He pz - - Vector 9 Occ=0.000000D+00 E= 2.141981D-01 Symmetry=a1 - MO Center= 1.1D-37, 4.2D-17, -5.9D-18, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.688408 2 He s 1 0.688408 1 He s - 4 0.515878 1 He py 9 -0.515878 2 He py - 2 -0.490485 1 He s 7 -0.490485 2 He s - - Vector 10 Occ=0.000000D+00 E= 6.566945D-01 Symmetry=b2 - MO Center= 1.5D-33, 2.2D-15, 2.2D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 -6.279875 1 He s 7 6.279875 2 He s - 4 3.075706 1 He py 9 3.075706 2 He py - 6 -0.700779 2 He s 1 0.700779 1 He s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.309591D+00 Symmetry=a1 - MO Center= 0.0D+00, -3.1D-17, -1.7D-19, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.560414 1 He s 6 0.560414 2 He s - - Vector 2 Occ=0.000000D+00 E=-9.332254D-01 Symmetry=b2 - MO Center= 4.9D-19, 1.4D-17, 2.3D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 -0.651821 1 He s 6 0.651821 2 He s - 2 -0.321822 1 He s 7 0.321822 2 He s - - Vector 3 Occ=0.000000D+00 E=-1.209414D-01 Symmetry=b1 - MO Center= 2.1D-35, -1.1D-39, 2.5D-52, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.551445 1 He px 8 -0.551445 2 He px - - Vector 4 Occ=0.000000D+00 E=-1.209414D-01 Symmetry=a1 - MO Center= 9.4D-66, 0.0D+00, -1.1D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -0.551445 1 He pz 10 -0.551445 2 He pz - - Vector 5 Occ=0.000000D+00 E= 3.733090D-02 Symmetry=a1 - MO Center= 7.3D-36, 1.1D-16, 1.3D-16, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 0.708396 1 He py 9 -0.708396 2 He py - 7 0.609055 2 He s 2 0.609055 1 He s - 1 -0.248689 1 He s 6 -0.248689 2 He s - - Vector 6 Occ=0.000000D+00 E= 8.428230D-02 Symmetry=b2 - MO Center= -1.2D-17, 8.9D-16, -1.0D-15, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.640904 2 He s 2 -1.640904 1 He s - 9 1.603406 2 He py 4 1.603406 1 He py - 1 -0.363807 1 He s 6 0.363807 2 He s - - Vector 7 Occ=0.000000D+00 E= 1.368405D-01 Symmetry=a2 - MO Center= 1.1D-17, -1.3D-34, -1.4D-49, r^2= 2.9D+00 + + Vector 8 Occ=0.000000D+00 E= 1.102822D-01 Symmetry=a2 + MO Center= 5.9D-17, -1.6D-36, -2.8D-51, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.185520 1 He px 8 1.185520 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.368405D-01 Symmetry=b2 - MO Center= 2.9D-63, 0.0D+00, 9.5D-16, r^2= 2.9D+00 + + Vector 9 Occ=0.000000D+00 E= 2.141981D-01 Symmetry=a1 + MO Center= -1.4D-48, 7.1D-16, 3.3D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -1.185520 1 He pz 10 1.185520 2 He pz - + 1 0.688408 1 He s 6 0.688408 2 He s + 4 0.515878 1 He py 9 -0.515878 2 He py + 2 -0.490485 1 He s 7 -0.490485 2 He s + + Vector 10 Occ=0.000000D+00 E= 6.566945D-01 Symmetry=b2 + MO Center= 7.2D-34, -2.2D-15, 2.2D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 6.279875 1 He s 7 -6.279875 2 He s + 9 -3.075706 2 He py 4 -3.075706 1 He py + 6 0.700779 2 He s 1 -0.700779 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.309591D+00 Symmetry=a1 + MO Center= 3.8D-49, 2.9D-17, -2.5D-18, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.560414 1 He s 6 -0.560414 2 He s + + Vector 2 Occ=0.000000D+00 E=-9.332254D-01 Symmetry=b2 + MO Center= 2.9D-20, -6.4D-17, 5.9D-17, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.651821 1 He s 6 -0.651821 2 He s + 7 -0.321822 2 He s 2 0.321822 1 He s + + Vector 3 Occ=0.000000D+00 E=-1.209414D-01 Symmetry=a1 + MO Center= 5.2D-63, 0.0D+00, 1.4D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.551445 1 He pz 10 -0.551445 2 He pz + + Vector 4 Occ=0.000000D+00 E=-1.209414D-01 Symmetry=b1 + MO Center= 1.5D-35, -1.2D-41, 7.3D-55, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.551445 1 He px 8 0.551445 2 He px + + Vector 5 Occ=0.000000D+00 E= 3.733090D-02 Symmetry=a1 + MO Center= 1.6D-31, -1.2D-14, 1.8D-17, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.708396 2 He py 4 -0.708396 1 He py + 2 -0.609055 1 He s 7 -0.609055 2 He s + 6 0.248689 2 He s 1 0.248689 1 He s + + Vector 6 Occ=0.000000D+00 E= 8.428230D-02 Symmetry=b2 + MO Center= -6.9D-19, 1.0D-14, -8.5D-16, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.640904 2 He s 2 1.640904 1 He s + 4 -1.603406 1 He py 9 -1.603406 2 He py + 1 0.363807 1 He s 6 -0.363807 2 He s + + Vector 7 Occ=0.000000D+00 E= 1.368405D-01 Symmetry=b2 + MO Center= -1.9D-47, 0.0D+00, 9.8D-16, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.185520 1 He pz 10 -1.185520 2 He pz + + Vector 8 Occ=0.000000D+00 E= 1.368405D-01 Symmetry=a2 + MO Center= 6.6D-19, -1.6D-33, 4.5D-50, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -1.185520 1 He px 8 1.185520 2 He px + Vector 9 Occ=0.000000D+00 E= 2.694148D-01 Symmetry=a1 - MO Center= -1.7D-47, -3.6D-15, -2.0D-17, r^2= 1.3D+00 + MO Center= -1.2D-37, 4.0D-16, -1.5D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.728360 2 He s 1 -0.728360 1 He s - 7 0.508083 2 He s 2 0.508083 1 He s - 9 0.489678 2 He py 4 -0.489678 1 He py - + 6 0.728360 2 He s 1 0.728360 1 He s + 2 -0.508083 1 He s 7 -0.508083 2 He s + 4 0.489678 1 He py 9 -0.489678 2 He py + Vector 10 Occ=0.000000D+00 E= 7.145480D-01 Symmetry=b2 - MO Center= 1.1D-33, 1.1D-15, -1.4D-16, r^2= 2.6D+00 + MO Center= 1.4D-33, -2.2D-15, -1.8D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.283816 1 He s 7 -6.283816 2 He s 4 -3.087724 1 He py 9 -3.087724 2 He py 1 -0.724838 1 He s 6 0.724838 2 He s - + alpha - beta orbital overlaps ----------------------------- @@ -1169,7 +1158,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Expectation value of S2: -------------------------- = 0.7531 (Exact = 0.7500) - + center of mass -------------- @@ -1180,39 +1169,39 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - + 2 2 0 0 -0.955430 -0.591338 -0.364092 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 0.430381 -3.060779 -1.314063 4.805224 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -0.955430 -0.591338 -0.364092 0.000000 - + Parallel integral file used 4 records with 0 large values int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + he2+ Becke 1997 functional - - + + charge = 1.00 wavefunction = open shell @@ -1226,7 +1215,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 x y z x y z 1 he 0.000000 1.096041 0.000000 0.000000 -0.007365 0.000000 2 he 0.000000 -1.096041 0.000000 0.000000 0.007365 0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -1235,25 +1224,26 @@ File balance: exchanges= 0 moved= 0 time= 0.0 | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.2s wall: 0.9s - - + Task times cpu: 0.2s wall: 0.3s + + NWChem Input Module ------------------- - - + + XC perdew91 ----------- perdew91 is a nonlocal functional; adding pw91lda local functional. + NWChem DFT Module ----------------- - - + + XC perdew91 - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1274,13 +1264,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-10 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - Perdew 1991 Exchange Functiona 1.000 + Perdew 1991 Exchange Functional 1.000 Perdew 1991 Correlation Functional 1.000 non-local Perdew 1991 LDA Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1292,7 +1282,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1307,7 +1297,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-13 @@ -1321,39 +1311,39 @@ File balance: exchanges= 0 moved= 0 time= 0.0 he2+ Becke 1997 functional - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - - 1 a1 2 b2 3 b1 4 a1 5 a1 - 6 b2 7 a2 8 b2 9 a1 10 b2 - - + + 1 a1 2 b2 3 a1 4 b1 5 a1 + 6 b2 7 b2 8 a2 9 a1 10 b2 + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - - 1 a1 2 b2 3 b1 4 a1 5 a1 - 6 b2 7 a2 8 b2 9 a1 10 b2 - - Time after variat. SCF: 0.5 - + + 1 a1 2 b2 3 a1 4 b1 5 a1 + 6 b2 7 b2 8 a2 9 a1 10 b2 + + Time after variat. SCF: 0.6 + 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 2600. This is reduced with Schwarz screening to: 1586. - Incore requires a per proc buffer size of: 5428. + Incore requires a per proc buffer size of: 5429. The minimum integral buffer size is: 234 Minimum dble words available (all nodes) is: 8387012 This is reduced (for later use) to: 8211918 @@ -1363,24 +1353,27 @@ he2+ Becke 1997 functional 2e- integral storage on stack. The percent of 3c 2e- integrals held in-core is: 100.00 - Time prior to 1st pass: 0.5 + Time prior to 1st pass: 0.6 - Grid_pts file = ./he2+.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 173843 + Max. records in memory = 3 Max. recs in file = 111204 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Memory utilization after 1st SCF pass: Heap Space remaining (MW): 4.16 4155916 Stack Space remaining (MW): 4.19 4188646 @@ -1390,12 +1383,16 @@ he2+ Becke 1997 functional d= 0,ls=0.0,diis 1 -5.0129994634 -6.84D+00 2.26D-03 4.21D-04 0.6 1.67D-03 3.06D-04 - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging d= 0,ls=0.0,diis 2 -5.0132799511 -2.80D-04 5.18D-05 2.03D-07 0.6 2.64D-04 6.24D-06 @@ -1403,45 +1400,34 @@ he2+ Becke 1997 functional Symmetry fudging - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - d= 0,ls=0.0,diis 3 -5.0132822537 -2.30D-06 5.81D-05 8.25D-08 0.6 + d= 0,ls=0.0,diis 3 -5.0132822537 -2.30D-06 5.81D-05 8.25D-08 0.7 1.25D-05 2.45D-08 - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - d= 0,ls=0.0,diis 4 -5.0132822853 -3.16D-08 1.53D-06 6.83D-12 0.6 + d= 0,ls=0.0,diis 4 -5.0132822853 -3.16D-08 1.53D-06 6.83D-12 0.7 1.50D-07 2.56D-12 - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - Symmetry fudging - d= 0,ls=0.0,diis 5 -5.0132822853 -3.60D-12 9.00D-09 1.05D-15 0.6 + d= 0,ls=0.0,diis 5 -5.0132822853 -3.60D-12 9.00D-09 1.05D-15 0.7 2.34D-09 7.44D-16 @@ -1456,152 +1442,152 @@ he2+ Becke 1997 functional Total iterative time = 0.1s - + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.374920D+00 Symmetry=a1 - MO Center= 1.9D-22, 6.9D-16, -2.0D-18, r^2= 5.5D-01 + MO Center= 0.0D+00, -2.4D-17, 2.6D-18, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.596771 1 He s 6 0.596771 2 He s - + Vector 2 Occ=1.000000D+00 E=-1.117518D+00 Symmetry=b2 - MO Center= -1.8D-25, -7.2D-16, 4.0D-17, r^2= 6.5D-01 + MO Center= 2.5D-21, 8.3D-17, -1.2D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.692439 2 He s 1 -0.692439 1 He s - 2 -0.158566 1 He s 7 0.158566 2 He s - + 1 0.692439 1 He s 6 -0.692439 2 He s + 7 -0.158566 2 He s 2 0.158566 1 He s + Vector 3 Occ=0.000000D+00 E=-1.795870D-01 Symmetry=b1 - MO Center= -1.9D-22, -5.4D-46, 1.2D-57, r^2= 2.1D+00 + MO Center= -9.4D-38, 8.6D-48, -1.5D-58, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -0.551445 1 He px 8 -0.551445 2 He px - + Vector 4 Occ=0.000000D+00 E=-1.795870D-01 Symmetry=a1 - MO Center= 1.9D-68, 0.0D+00, -1.1D-16, r^2= 2.1D+00 + MO Center= 9.7D-69, 0.0D+00, -1.9D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -0.551445 1 He pz 10 -0.551445 2 He pz - + Vector 5 Occ=0.000000D+00 E=-5.764211D-02 Symmetry=a1 - MO Center= 2.3D-32, -1.5D-14, 9.4D-17, r^2= 3.1D+00 + MO Center= -3.1D-33, -1.1D-15, 2.9D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.677481 2 He py 4 -0.677481 1 He py - 2 -0.639601 1 He s 7 -0.639601 2 He s - 6 0.282963 2 He s 1 0.282963 1 He s - + 9 -0.677481 2 He py 4 0.677481 1 He py + 2 0.639601 1 He s 7 0.639601 2 He s + 1 -0.282963 1 He s 6 -0.282963 2 He s + Vector 6 Occ=0.000000D+00 E=-2.586989D-02 Symmetry=b2 - MO Center= -2.8D-32, 1.5D-14, 7.1D-16, r^2= 3.5D+00 + MO Center= -3.7D-20, 1.7D-15, 4.4D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.559169 1 He py 9 1.559169 2 He py - 7 1.542993 2 He s 2 -1.542993 1 He s - 1 -0.345771 1 He s 6 0.345771 2 He s - + 4 -1.559169 1 He py 9 -1.559169 2 He py + 7 -1.542993 2 He s 2 1.542993 1 He s + 1 0.345771 1 He s 6 -0.345771 2 He s + Vector 7 Occ=0.000000D+00 E= 6.682919D-02 Symmetry=a2 - MO Center= 1.8D-25, -1.7D-35, 2.4D-51, r^2= 2.9D+00 + MO Center= 3.5D-20, -1.4D-34, 6.4D-50, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.185520 1 He px 8 -1.185520 2 He px - + 3 -1.185520 1 He px 8 1.185520 2 He px + Vector 8 Occ=0.000000D+00 E= 6.682919D-02 Symmetry=b2 - MO Center= 7.2D-64, 0.0D+00, -1.7D-15, r^2= 2.9D+00 + MO Center= -3.0D-64, 0.0D+00, -7.0D-16, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -1.185520 1 He pz 10 1.185520 2 He pz - + Vector 9 Occ=0.000000D+00 E= 1.598700D-01 Symmetry=a1 - MO Center= -2.6D-81, 2.1D-15, 2.0D-17, r^2= 1.4D+00 + MO Center= 8.6D-50, 4.3D-16, -9.6D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.685722 1 He s 6 0.685722 2 He s 4 0.532330 1 He py 9 -0.532330 2 He py 2 -0.474681 1 He s 7 -0.474681 2 He s - + Vector 10 Occ=0.000000D+00 E= 6.066272D-01 Symmetry=b2 - MO Center= 8.8D-35, -2.4D-15, 9.2D-16, r^2= 2.6D+00 + MO Center= 2.3D-34, 8.9D-16, 2.7D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -6.314785 2 He s 2 6.314785 1 He s - 9 -3.110653 2 He py 4 -3.110653 1 He py + 2 6.314785 1 He s 7 -6.314785 2 He s + 4 -3.110653 1 He py 9 -3.110653 2 He py 6 0.695404 2 He s 1 -0.695404 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-1.260433D+00 Symmetry=a1 - MO Center= -8.9D-22, 9.1D-16, -1.4D-18, r^2= 5.7D-01 + MO Center= 7.4D-25, -4.6D-16, -8.7D-19, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 -0.567862 1 He s 6 -0.567862 2 He s - + Vector 2 Occ=0.000000D+00 E=-9.804358D-01 Symmetry=b2 - MO Center= -4.8D-21, -1.0D-15, 3.6D-17, r^2= 6.9D-01 + MO Center= -6.9D-32, 4.8D-16, -5.2D-17, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.666005 2 He s 1 0.666005 1 He s - 7 -0.262082 2 He s 2 0.262082 1 He s - + 1 0.666005 1 He s 6 -0.666005 2 He s + 2 0.262082 1 He s 7 -0.262082 2 He s + Vector 3 Occ=0.000000D+00 E=-1.588956D-01 Symmetry=b1 - MO Center= 8.9D-22, 3.8D-44, 1.3D-56, r^2= 2.1D+00 + MO Center= -7.4D-25, 1.9D-50, -1.8D-66, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.551445 1 He px 8 -0.551445 2 He px - + 3 0.551445 1 He px 8 0.551445 2 He px + Vector 4 Occ=0.000000D+00 E=-1.588956D-01 Symmetry=a1 - MO Center= 5.1D-68, 0.0D+00, 2.7D-16, r^2= 2.1D+00 + MO Center= -4.6D-69, 0.0D+00, 1.4D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.551445 1 He pz 10 0.551445 2 He pz - + Vector 5 Occ=0.000000D+00 E=-7.387363D-03 Symmetry=a1 - MO Center= 1.4D-34, 3.3D-16, -1.9D-16, r^2= 3.1D+00 + MO Center= -1.1D-41, -5.9D-33, -1.3D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.698129 1 He py 9 0.698129 2 He py - 7 -0.619599 2 He s 2 -0.619599 1 He s - 1 0.262026 1 He s 6 0.262026 2 He s - + 4 0.698129 1 He py 9 -0.698129 2 He py + 7 0.619599 2 He s 2 0.619599 1 He s + 1 -0.262026 1 He s 6 -0.262026 2 He s + Vector 6 Occ=0.000000D+00 E= 3.292939D-02 Symmetry=b2 - MO Center= 9.5D-20, -1.1D-15, 2.9D-17, r^2= 3.4D+00 + MO Center= 9.5D-32, 7.8D-16, 2.0D-15, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.597020 1 He s 7 -1.597020 2 He s - 9 -1.583252 2 He py 4 -1.583252 1 He py - 6 -0.359518 2 He s 1 0.359518 1 He s - + 7 1.597020 2 He s 2 -1.597020 1 He s + 4 1.583252 1 He py 9 1.583252 2 He py + 1 -0.359518 1 He s 6 0.359518 2 He s + Vector 7 Occ=0.000000D+00 E= 9.927822D-02 Symmetry=a2 - MO Center= -9.0D-20, 3.5D-34, -7.1D-50, r^2= 2.9D+00 + MO Center= -5.9D-31, 1.9D-33, -1.8D-49, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -1.185520 1 He px 8 1.185520 2 He px - + 3 1.185520 1 He px 8 -1.185520 2 He px + Vector 8 Occ=0.000000D+00 E= 9.927822D-02 Symmetry=b2 - MO Center= -3.7D-65, 0.0D+00, 2.4D-16, r^2= 2.9D+00 + MO Center= 2.2D-62, 0.0D+00, -2.2D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.185520 1 He pz 10 -1.185520 2 He pz - + 5 -1.185520 1 He pz 10 1.185520 2 He pz + Vector 9 Occ=0.000000D+00 E= 2.100044D-01 Symmetry=a1 - MO Center= 2.6D-35, -4.8D-16, -8.0D-17, r^2= 1.3D+00 + MO Center= 2.1D-46, -5.5D-16, -1.8D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.717840 2 He s 1 -0.717840 1 He s 9 0.504387 2 He py 4 -0.504387 1 He py 7 0.496410 2 He s 2 0.496410 1 He s - + Vector 10 Occ=0.000000D+00 E= 6.606204D-01 Symmetry=b2 - MO Center= -3.3D-34, -4.4D-16, -3.1D-16, r^2= 2.6D+00 + MO Center= -1.2D-33, -4.0D-15, 2.2D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.297882 1 He s 7 -6.297882 2 He s - 4 -3.098334 1 He py 9 -3.098334 2 He py - 1 -0.714003 1 He s 6 0.714003 2 He s - + 7 6.297882 2 He s 2 -6.297882 1 He s + 4 3.098334 1 He py 9 3.098334 2 He py + 6 -0.714003 2 He s 1 0.714003 1 He s + alpha - beta orbital overlaps ----------------------------- @@ -1616,7 +1602,7 @@ he2+ Becke 1997 functional Expectation value of S2: -------------------------- = 0.7515 (Exact = 0.7500) - + center of mass -------------- @@ -1627,36 +1613,36 @@ he2+ Becke 1997 functional 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - + 2 2 0 0 -0.957499 -0.603187 -0.354312 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 0.409094 -3.079525 -1.316605 4.805224 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -0.957499 -0.603187 -0.354312 0.000000 - + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + XC perdew91 - - + + charge = 1.00 wavefunction = open shell @@ -1670,7 +1656,7 @@ he2+ Becke 1997 functional x y z x y z 1 he 0.000000 1.096041 0.000000 0.000000 -0.014022 0.000000 2 he 0.000000 -1.096041 0.000000 0.000000 0.014022 0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -1679,25 +1665,26 @@ he2+ Becke 1997 functional | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.2s wall: 0.4s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - + + XC pbe96 -------- pbe96 is a nonlocal functional; adding pw91lda local functional. + NWChem DFT Module ----------------- - - + + XC pbe96 - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1718,13 +1705,13 @@ he2+ Becke 1997 functional Convergence on energy requested: 1.00D-10 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - PerdewBurkeErnzerhof Exchange Functiona 1.000 + PerdewBurkeErnzerhof Exchange Functional 1.000 Perdew 1991 LDA Correlation Functional 1.000 local PerdewBurkeErnz. Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1736,7 +1723,7 @@ he2+ Becke 1997 functional Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1751,7 +1738,7 @@ he2+ Becke 1997 functional dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-13 @@ -1765,39 +1752,39 @@ he2+ Becke 1997 functional XC perdew91 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 b1 4 a1 5 a1 6 b2 7 a2 8 b2 9 a1 10 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 b1 4 a1 5 a1 6 b2 7 a2 8 b2 9 a1 10 b2 - - Time after variat. SCF: 0.7 - + + Time after variat. SCF: 0.8 + 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 2600. This is reduced with Schwarz screening to: 1586. - Incore requires a per proc buffer size of: 5428. + Incore requires a per proc buffer size of: 5429. The minimum integral buffer size is: 234 Minimum dble words available (all nodes) is: 8387012 This is reduced (for later use) to: 8211918 @@ -1807,18 +1794,18 @@ XC perdew91 2e- integral storage on stack. The percent of 3c 2e- integrals held in-core is: 100.00 - Time prior to 1st pass: 0.7 + Time prior to 1st pass: 0.8 - Grid_pts file = ./he2+.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 173843 + Max. records in memory = 3 Max. recs in file = 111204 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated @@ -1834,23 +1821,20 @@ XC perdew91 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0026650736 -6.83D+00 1.12D-03 4.84D-06 0.7 + d= 0,ls=0.0,diis 1 -5.0026650736 -6.83D+00 1.12D-03 4.84D-06 0.8 1.17D-04 1.63D-06 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging d= 0,ls=0.0,diis 2 -5.0026668646 -1.79D-06 4.05D-05 7.17D-08 0.8 1.92D-05 4.52D-08 - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging @@ -1861,7 +1845,7 @@ XC perdew91 Symmetry fudging - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated d= 0,ls=0.0,diis 3 -5.0026669000 -3.54D-08 5.02D-06 3.65D-10 0.8 1.02D-06 1.52D-10 @@ -1870,7 +1854,7 @@ XC perdew91 Symmetry fudging - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated @@ -1886,13 +1870,16 @@ XC perdew91 Symmetry fudging - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + Symmetry fudging - d= 0,ls=0.0,diis 5 -5.0026669001 1.78D-15 9.38D-10 1.78D-17 0.8 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -5.0026669001 8.88D-15 9.38D-10 1.78D-17 0.9 5.95D-10 3.10D-17 @@ -1907,152 +1894,152 @@ XC perdew91 Total iterative time = 0.1s - + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.370059D+00 Symmetry=a1 - MO Center= -1.2D-20, -5.5D-16, 1.8D-17, r^2= 5.5D-01 + MO Center= -4.4D-19, 2.1D-16, 2.6D-17, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.596442 2 He s 1 -0.596442 1 He s - + 1 -0.596442 1 He s 6 -0.596442 2 He s + Vector 2 Occ=1.000000D+00 E=-1.112424D+00 Symmetry=b2 - MO Center= -2.2D-20, 4.4D-16, 3.6D-20, r^2= 6.5D-01 + MO Center= -3.7D-19, -1.9D-16, -1.8D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.691953 1 He s 6 -0.691953 2 He s - 2 0.163340 1 He s 7 -0.163340 2 He s - + 6 -0.691953 2 He s 1 0.691953 1 He s + 7 -0.163340 2 He s 2 0.163340 1 He s + Vector 3 Occ=0.000000D+00 E=-1.663798D-01 Symmetry=b1 - MO Center= 1.2D-20, 3.4D-42, -2.9D-57, r^2= 2.1D+00 + MO Center= 4.4D-19, 5.2D-39, 2.3D-53, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -0.551445 1 He px 8 -0.551445 2 He px - + Vector 4 Occ=0.000000D+00 E=-1.663798D-01 Symmetry=a1 - MO Center= 5.2D-68, 0.0D+00, -5.6D-16, r^2= 2.1D+00 + MO Center= 1.9D-65, 0.0D+00, -8.2D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -0.551445 1 He pz 10 -0.551445 2 He pz - + Vector 5 Occ=0.000000D+00 E=-4.527920D-02 Symmetry=a1 - MO Center= -6.4D-31, -1.3D-14, 2.1D-16, r^2= 3.1D+00 + MO Center= -4.8D-35, -1.1D-16, 4.3D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.678897 2 He py 4 -0.678897 1 He py - 2 -0.638323 1 He s 7 -0.638323 2 He s - 6 0.281264 2 He s 1 0.281264 1 He s - + 9 -0.678897 2 He py 4 0.678897 1 He py + 2 0.638323 1 He s 7 0.638323 2 He s + 6 -0.281264 2 He s 1 -0.281264 1 He s + Vector 6 Occ=0.000000D+00 E=-1.315758D-02 Symmetry=b2 - MO Center= 2.4D-18, 1.1D-14, 5.5D-16, r^2= 3.5D+00 + MO Center= -2.0D-15, -3.3D-16, 2.3D-15, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 -1.559346 1 He py 9 -1.559346 2 He py - 7 -1.543339 2 He s 2 1.543339 1 He s - 1 0.345678 1 He s 6 -0.345678 2 He s - + 2 1.543339 1 He s 7 -1.543339 2 He s + 6 -0.345678 2 He s 1 0.345678 1 He s + Vector 7 Occ=0.000000D+00 E= 7.869106D-02 Symmetry=a2 - MO Center= -2.4D-18, -1.2D-32, 9.9D-49, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.185520 1 He px 8 -1.185520 2 He px - - Vector 8 Occ=0.000000D+00 E= 7.869106D-02 Symmetry=b2 - MO Center= -6.1D-63, 0.0D+00, -3.3D-16, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.185520 1 He pz 10 -1.185520 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.714699D-01 Symmetry=a1 - MO Center= 4.1D-48, -1.3D-16, 3.3D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.686707 1 He s 6 0.686707 2 He s - 9 -0.530520 2 He py 4 0.530520 1 He py - 7 -0.476352 2 He s 2 -0.476352 1 He s - - Vector 10 Occ=0.000000D+00 E= 6.149760D-01 Symmetry=b2 - MO Center= -1.3D-33, 1.8D-15, -2.2D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 6.314579 2 He s 2 -6.314579 1 He s - 4 3.110564 1 He py 9 3.110564 2 He py - 1 0.695934 1 He s 6 -0.695934 2 He s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.255941D+00 Symmetry=a1 - MO Center= -1.9D-21, -1.7D-18, 4.0D-17, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.567489 1 He s 6 0.567489 2 He s - - Vector 2 Occ=0.000000D+00 E=-9.756136D-01 Symmetry=b2 - MO Center= 2.6D-22, -4.8D-17, 7.0D-17, r^2= 6.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.665763 1 He s 6 -0.665763 2 He s - 2 0.263186 1 He s 7 -0.263186 2 He s - - Vector 3 Occ=0.000000D+00 E=-1.496317D-01 Symmetry=b1 - MO Center= 1.9D-21, -1.8D-43, 5.9D-57, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.551445 1 He px 8 -0.551445 2 He px - - Vector 4 Occ=0.000000D+00 E=-1.496317D-01 Symmetry=a1 - MO Center= 2.8D-68, 0.0D+00, 7.6D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.551445 1 He pz 10 0.551445 2 He pz - - Vector 5 Occ=0.000000D+00 E=-4.508376D-03 Symmetry=a1 - MO Center= -6.8D-38, -1.1D-16, -3.3D-16, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.704646 2 He py 4 -0.704646 1 He py - 7 -0.613078 2 He s 2 -0.613078 1 He s - 1 0.252603 1 He s 6 0.252603 2 He s - - Vector 6 Occ=0.000000D+00 E= 3.331270D-02 Symmetry=b2 - MO Center= -6.2D-35, 1.1D-16, 2.9D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.676336 1 He s 7 -1.676336 2 He s - 4 -1.622187 1 He py 9 -1.622187 2 He py - 6 -0.350630 2 He s 1 0.350630 1 He s - - Vector 7 Occ=0.000000D+00 E= 1.055075D-01 Symmetry=a2 - MO Center= -2.6D-22, 1.9D-37, 8.1D-52, r^2= 2.9D+00 + MO Center= 2.0D-15, -3.4D-30, 8.5D-45, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.185520 1 He px 8 1.185520 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.055075D-01 Symmetry=b2 - MO Center= 8.3D-65, 0.0D+00, -2.3D-15, r^2= 2.9D+00 + + Vector 8 Occ=0.000000D+00 E= 7.869106D-02 Symmetry=b2 + MO Center= -2.8D-60, 0.0D+00, -3.3D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -1.185520 1 He pz 10 1.185520 2 He pz - + + Vector 9 Occ=0.000000D+00 E= 1.714699D-01 Symmetry=a1 + MO Center= 8.3D-36, -4.4D-16, 3.6D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.686707 1 He s 6 -0.686707 2 He s + 9 0.530520 2 He py 4 -0.530520 1 He py + 7 0.476352 2 He s 2 0.476352 1 He s + + Vector 10 Occ=0.000000D+00 E= 6.149760D-01 Symmetry=b2 + MO Center= -9.5D-33, -2.0D-15, 1.1D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 6.314579 1 He s 7 -6.314579 2 He s + 4 -3.110564 1 He py 9 -3.110564 2 He py + 1 -0.695934 1 He s 6 0.695934 2 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.255941D+00 Symmetry=a1 + MO Center= -1.1D-21, 7.1D-17, 4.7D-17, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.567489 2 He s 1 0.567489 1 He s + + Vector 2 Occ=0.000000D+00 E=-9.756136D-01 Symmetry=b2 + MO Center= -1.2D-33, -2.1D-16, 2.9D-18, r^2= 6.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.665763 2 He s 1 -0.665763 1 He s + 2 -0.263186 1 He s 7 0.263186 2 He s + + Vector 3 Occ=0.000000D+00 E=-1.496317D-01 Symmetry=b1 + MO Center= 1.1D-21, 4.0D-44, 2.0D-58, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.551445 1 He px 8 0.551445 2 He px + + Vector 4 Occ=0.000000D+00 E=-1.496317D-01 Symmetry=a1 + MO Center= -8.6D-68, 0.0D+00, 8.3D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.551445 1 He pz 10 -0.551445 2 He pz + + Vector 5 Occ=0.000000D+00 E=-4.508376D-03 Symmetry=a1 + MO Center= 2.4D-35, -4.4D-16, -4.0D-16, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.704646 2 He py 4 0.704646 1 He py + 2 0.613078 1 He s 7 0.613078 2 He s + 6 -0.252603 2 He s 1 -0.252603 1 He s + + Vector 6 Occ=0.000000D+00 E= 3.331270D-02 Symmetry=b2 + MO Center= 2.9D-18, 6.7D-16, 1.6D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -1.676336 1 He s 7 1.676336 2 He s + 4 1.622187 1 He py 9 1.622187 2 He py + 1 -0.350630 1 He s 6 0.350630 2 He s + + Vector 7 Occ=0.000000D+00 E= 1.055075D-01 Symmetry=a2 + MO Center= -2.9D-18, 2.9D-35, 5.9D-50, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -1.185520 1 He px 8 1.185520 2 He px + + Vector 8 Occ=0.000000D+00 E= 1.055075D-01 Symmetry=b2 + MO Center= -1.1D-63, 0.0D+00, -9.7D-16, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -1.185520 1 He pz 10 1.185520 2 He pz + Vector 9 Occ=0.000000D+00 E= 2.174774D-01 Symmetry=a1 - MO Center= -8.0D-48, 1.8D-15, -4.7D-16, r^2= 1.3D+00 + MO Center= 4.1D-34, -1.1D-15, -4.7D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.721503 1 He s 6 0.721503 2 He s - 2 -0.504398 1 He s 7 -0.504398 2 He s - 4 0.495222 1 He py 9 -0.495222 2 He py - + 6 -0.721503 2 He s 1 -0.721503 1 He s + 7 0.504398 2 He s 2 0.504398 1 He s + 9 0.495222 2 He py 4 -0.495222 1 He py + Vector 10 Occ=0.000000D+00 E= 6.645457D-01 Symmetry=b2 - MO Center= 5.1D-35, -7.1D-15, -6.0D-16, r^2= 2.5D+00 + MO Center= -7.9D-35, 2.0D-15, -6.4D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -6.277190 2 He s 2 6.277190 1 He s - 9 -3.078124 2 He py 4 -3.078124 1 He py - 6 0.718633 2 He s 1 -0.718633 1 He s - + 2 6.277190 1 He s 7 -6.277190 2 He s + 4 -3.078124 1 He py 9 -3.078124 2 He py + 1 -0.718633 1 He s 6 0.718633 2 He s + alpha - beta orbital overlaps ----------------------------- @@ -2067,7 +2054,7 @@ XC perdew91 Expectation value of S2: -------------------------- = 0.7515 (Exact = 0.7500) - + center of mass -------------- @@ -2078,36 +2065,36 @@ XC perdew91 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - + 2 2 0 0 -0.958810 -0.604016 -0.354794 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 0.409912 -3.079227 -1.316085 4.805224 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -0.958810 -0.604016 -0.354794 0.000000 - + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + XC pbe96 - - + + charge = 1.00 wavefunction = open shell @@ -2121,7 +2108,7 @@ XC perdew91 x y z x y z 1 he 0.000000 1.096041 0.000000 0.000000 -0.014739 0.000000 2 he 0.000000 -1.096041 0.000000 0.000000 0.014739 0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -2130,24 +2117,25 @@ XC perdew91 | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.2s wall: 0.4s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - + + XC b3lyp -------- + NWChem DFT Module ----------------- - - + + XC b3lyp - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2168,16 +2156,16 @@ XC perdew91 Convergence on energy requested: 1.00D-10 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- - B3LYP Method XC Potentia + B3LYP Method XC Potential Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functiona 0.800 local - Becke 1988 Exchange Functiona 0.720 non-local + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -2189,7 +2177,7 @@ XC perdew91 Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2204,7 +2192,7 @@ XC perdew91 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-13 @@ -2218,39 +2206,39 @@ XC perdew91 XC pbe96 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 b1 4 a1 5 a1 6 b2 7 a2 8 b2 9 a1 10 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 b1 4 a1 5 a1 6 b2 7 a2 8 b2 9 a1 10 b2 - + Time after variat. SCF: 0.9 - + 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 2600. This is reduced with Schwarz screening to: 1586. - Incore requires a per proc buffer size of: 5428. + Incore requires a per proc buffer size of: 5429. The minimum integral buffer size is: 234 Minimum dble words available (all nodes) is: 8387012 This is reduced (for later use) to: 8211918 @@ -2265,18 +2253,18 @@ XC pbe96 #quartets = 1.560D+02 #integrals = 4.020D+02 #direct = 0.0% #cached =100.0% - Integral file = ./he2+.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/he2+.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 32597 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./he2+.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 173843 + Max. records in memory = 3 Max. recs in file = 111204 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated @@ -2290,7 +2278,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry fudging - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Memory utilization after 1st SCF pass: @@ -2299,21 +2287,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0284335609 -6.85D+00 1.51D-03 2.45D-04 0.9 + d= 0,ls=0.0,diis 1 -5.0284335609 -6.85D+00 1.51D-03 2.45D-04 1.0 2.04D-03 5.10D-04 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated d= 0,ls=0.0,diis 2 -5.0287153169 -2.82D-04 5.86D-04 7.43D-06 1.0 3.16D-04 9.05D-06 @@ -2322,9 +2310,6 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Symmetry fudging - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging @@ -2338,23 +2323,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - d= 0,ls=0.0,diis 4 -5.0287215351 -1.95D-09 2.22D-06 2.99D-11 1.0 2.08D-07 7.75D-12 - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging @@ -2375,152 +2357,152 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Total iterative time = 0.1s - + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.472946D+00 Symmetry=a1 - MO Center= -4.1D-21, -1.1D-15, 6.8D-16, r^2= 5.5D-01 + MO Center= -1.3D-23, 2.8D-16, 6.9D-16, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.601131 2 He s 1 -0.601131 1 He s - + 1 0.601131 1 He s 6 0.601131 2 He s + Vector 2 Occ=1.000000D+00 E=-1.209909D+00 Symmetry=b2 - MO Center= -2.3D-20, 1.2D-15, -7.7D-16, r^2= 6.4D-01 + MO Center= 1.5D-32, -1.8D-16, -7.4D-16, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.695447 1 He s 6 0.695447 2 He s - 2 -0.158474 1 He s 7 0.158474 2 He s - - Vector 3 Occ=0.000000D+00 E=-1.533061D-01 Symmetry=b1 - MO Center= 4.1D-21, 2.6D-44, -7.5D-55, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.551445 1 He px 8 0.551445 2 He px - - Vector 4 Occ=0.000000D+00 E=-1.533061D-01 Symmetry=a1 - MO Center= -3.1D-64, 0.0D+00, -1.3D-14, r^2= 2.1D+00 + 6 0.695447 2 He s 1 -0.695447 1 He s + 7 0.158474 2 He s 2 -0.158474 1 He s + + Vector 3 Occ=0.000000D+00 E=-1.533061D-01 Symmetry=a1 + MO Center= -4.5D-66, 0.0D+00, -1.4D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -0.551445 1 He pz 10 -0.551445 2 He pz - - Vector 5 Occ=0.000000D+00 E=-2.827085D-02 Symmetry=a1 - MO Center= -3.2D-37, -1.1D-16, 6.2D-15, r^2= 3.1D+00 + + Vector 4 Occ=0.000000D+00 E=-1.533061D-01 Symmetry=b1 + MO Center= 1.3D-23, 4.2D-48, 5.6D-61, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.683461 1 He py 9 -0.683461 2 He py - 7 0.634271 2 He s 2 0.634271 1 He s - 1 -0.274156 1 He s 6 -0.274156 2 He s - + 3 -0.551445 1 He px 8 -0.551445 2 He px + + Vector 5 Occ=0.000000D+00 E=-2.827085D-02 Symmetry=a1 + MO Center= 5.4D-31, -1.8D-14, 6.3D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -0.683461 2 He py 4 0.683461 1 He py + 2 0.634271 1 He s 7 0.634271 2 He s + 6 -0.274156 2 He s 1 -0.274156 1 He s + Vector 6 Occ=0.000000D+00 E= 2.018924D-03 Symmetry=b2 - MO Center= 8.1D-32, -3.3D-16, 1.0D-14, r^2= 3.5D+00 + MO Center= -5.8D-31, 1.7D-14, 1.2D-14, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.599858 2 He s 2 1.599858 1 He s - 9 -1.587589 2 He py 4 -1.587589 1 He py - 6 -0.335344 2 He s 1 0.335344 1 He s - - Vector 7 Occ=0.000000D+00 E= 9.133107D-02 Symmetry=a2 - MO Center= 2.3D-20, 6.2D-34, 8.2D-47, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.185520 1 He px 8 -1.185520 2 He px - - Vector 8 Occ=0.000000D+00 E= 9.133107D-02 Symmetry=b2 - MO Center= 1.2D-61, 0.0D+00, -5.9D-15, r^2= 2.9D+00 + 4 -1.587589 1 He py 9 -1.587589 2 He py + 1 0.335344 1 He s 6 -0.335344 2 He s + + Vector 7 Occ=0.000000D+00 E= 9.133107D-02 Symmetry=b2 + MO Center= 4.6D-46, 0.0D+00, -8.1D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.185520 1 He pz 10 -1.185520 2 He pz - + + Vector 8 Occ=0.000000D+00 E= 9.133107D-02 Symmetry=a2 + MO Center= 7.4D-32, -9.1D-33, 1.5D-46, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.185520 1 He px 8 -1.185520 2 He px + Vector 9 Occ=0.000000D+00 E= 1.958377D-01 Symmetry=a1 - MO Center= -8.2D-34, 1.6D-15, 6.6D-15, r^2= 1.4D+00 + MO Center= -1.4D-47, 1.6D-15, 6.6D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 -0.685492 1 He s 6 -0.685492 2 He s 4 -0.524696 1 He py 9 0.524696 2 He py 2 0.482308 1 He s 7 0.482308 2 He s - + Vector 10 Occ=0.000000D+00 E= 6.382021D-01 Symmetry=b2 - MO Center= -1.6D-33, 4.4D-16, -3.3D-15, r^2= 2.6D+00 + MO Center= 2.0D-33, -4.4D-16, -2.9D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -6.300621 2 He s 2 6.300621 1 He s 9 -3.096242 2 He py 4 -3.096242 1 He py 6 0.697506 2 He s 1 -0.697506 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-1.307474D+00 Symmetry=a1 - MO Center= -2.9D-49, -4.7D-17, 1.0D-15, r^2= 5.7D-01 + MO Center= 2.8D-22, 8.0D-17, 9.9D-16, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.558313 1 He s 6 -0.558313 2 He s - + 1 0.558313 1 He s 6 0.558313 2 He s + Vector 2 Occ=0.000000D+00 E=-9.345262D-01 Symmetry=b2 - MO Center= -1.8D-49, -3.1D-17, -1.1D-15, r^2= 7.1D-01 + MO Center= -1.3D-22, -2.6D-16, -9.3D-16, r^2= 7.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.650966 1 He s 6 0.650966 2 He s - 2 -0.305076 1 He s 7 0.305076 2 He s - - Vector 3 Occ=0.000000D+00 E=-1.449048D-01 Symmetry=b1 - MO Center= 9.0D-37, 1.2D-73, -3.0D-89, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.551445 1 He px 8 -0.551445 2 He px - - Vector 4 Occ=0.000000D+00 E=-1.449048D-01 Symmetry=a1 - MO Center= 4.4D-65, 0.0D+00, -9.2D-15, r^2= 2.1D+00 + 1 0.650966 1 He s 6 -0.650966 2 He s + 7 -0.305076 2 He s 2 0.305076 1 He s + + Vector 3 Occ=0.000000D+00 E=-1.449048D-01 Symmetry=a1 + MO Center= 2.9D-63, 0.0D+00, -9.3D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.551445 1 He pz 10 0.551445 2 He pz - + + Vector 4 Occ=0.000000D+00 E=-1.449048D-01 Symmetry=b1 + MO Center= -2.8D-22, 1.9D-45, 2.4D-58, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.551445 1 He px 8 -0.551445 2 He px + Vector 5 Occ=0.000000D+00 E=-8.510087D-03 Symmetry=a1 - MO Center= -9.7D-32, 1.4D-14, 4.0D-15, r^2= 3.1D+00 + MO Center= -1.7D-39, -6.6D-30, 3.9D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.718473 1 He py 9 -0.718473 2 He py - 7 0.598273 2 He s 2 0.598273 1 He s - 1 -0.233725 1 He s 6 -0.233725 2 He s - + 4 -0.718473 1 He py 9 0.718473 2 He py + 7 -0.598273 2 He s 2 -0.598273 1 He s + 6 0.233725 2 He s 1 0.233725 1 He s + Vector 6 Occ=0.000000D+00 E= 2.902812D-02 Symmetry=b2 - MO Center= -5.4D-24, -1.3D-14, 1.3D-14, r^2= 3.5D+00 + MO Center= 2.2D-22, 1.6D-15, 1.3D-14, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -1.871808 1 He s 7 1.871808 2 He s - 9 1.715758 2 He py 4 1.715758 1 He py - 6 0.340285 2 He s 1 -0.340285 1 He s - - Vector 7 Occ=0.000000D+00 E= 1.042676D-01 Symmetry=a2 - MO Center= 5.4D-24, -3.7D-34, 2.2D-48, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.185520 1 He px 8 -1.185520 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.042676D-01 Symmetry=b2 - MO Center= -1.4D-61, 0.0D+00, -7.2D-15, r^2= 2.9D+00 + 7 -1.871808 2 He s 2 1.871808 1 He s + 4 -1.715758 1 He py 9 -1.715758 2 He py + 1 0.340285 1 He s 6 -0.340285 2 He s + + Vector 7 Occ=0.000000D+00 E= 1.042676D-01 Symmetry=b2 + MO Center= 2.0D-47, 0.0D+00, -8.1D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.185520 1 He pz 10 -1.185520 2 He pz - - Vector 9 Occ=0.000000D+00 E= 2.497294D-01 Symmetry=a1 - MO Center= -7.6D-37, 3.5D-18, 4.2D-15, r^2= 1.3D+00 + + Vector 8 Occ=0.000000D+00 E= 1.042676D-01 Symmetry=a2 + MO Center= -9.0D-23, 2.6D-35, 2.5D-48, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.734900 2 He s 1 -0.734900 1 He s + 3 -1.185520 1 He px 8 1.185520 2 He px + + Vector 9 Occ=0.000000D+00 E= 2.497294D-01 Symmetry=a1 + MO Center= 6.4D-49, 3.1D-16, 4.4D-15, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.734900 1 He s 6 -0.734900 2 He s 2 0.520403 1 He s 7 0.520403 2 He s 4 -0.474703 1 He py 9 0.474703 2 He py - + Vector 10 Occ=0.000000D+00 E= 6.833952D-01 Symmetry=b2 - MO Center= -6.2D-34, 1.9D-15, -4.8D-15, r^2= 2.5D+00 + MO Center= -4.6D-34, -6.7D-16, -4.4D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -6.219787 1 He s 7 6.219787 2 He s - 9 3.026901 2 He py 4 3.026901 1 He py - 1 0.736930 1 He s 6 -0.736930 2 He s - + 2 6.219787 1 He s 7 -6.219787 2 He s + 9 -3.026901 2 He py 4 -3.026901 1 He py + 6 0.736930 2 He s 1 -0.736930 1 He s + alpha - beta orbital overlaps ----------------------------- @@ -2535,7 +2517,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Expectation value of S2: -------------------------- = 0.7532 (Exact = 0.7500) - + center of mass -------------- @@ -2546,39 +2528,39 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - + 2 2 0 0 -0.961399 -0.594511 -0.366888 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 0.424146 -3.068029 -1.313049 4.805224 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -0.961399 -0.594511 -0.366888 0.000000 - + Parallel integral file used 4 records with 0 large values int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + XC b3lyp - - + + charge = 1.00 wavefunction = open shell @@ -2592,7 +2574,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 x y z x y z 1 he 0.000000 1.096041 0.000000 0.000000 -0.007230 0.000000 2 he 0.000000 -1.096041 0.000000 0.000000 0.007230 0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -2601,24 +2583,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.2s wall: 0.6s - - + Task times cpu: 0.2s wall: 0.3s + + NWChem Input Module ------------------- - - + + XC ft97 ------- + NWChem DFT Module ----------------- - - + + XC ft97 - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2639,14 +2622,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-10 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Filatov Thiel 1997 Method XC Functional - Slater Exchange Functiona 1.000 local + Slater Exchange Functional 1.000 local Filatov Thiel 1997 Method X Functional 1.000 non-local Filatov Thiel 1997 Method C Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -2658,7 +2641,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2673,7 +2656,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-13 @@ -2687,39 +2670,39 @@ File balance: exchanges= 0 moved= 0 time= 0.0 XC b3lyp - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - - 1 a1 2 b2 3 b1 4 a1 5 a1 - 6 b2 7 a2 8 b2 9 a1 10 b2 - - + + 1 a1 2 b2 3 a1 4 b1 5 a1 + 6 b2 7 b2 8 a2 9 a1 10 b2 + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - - 1 a1 2 b2 3 b1 4 a1 5 a1 - 6 b2 7 a2 8 b2 9 a1 10 b2 - + + 1 a1 2 b2 3 a1 4 b1 5 a1 + 6 b2 7 b2 8 a2 9 a1 10 b2 + Time after variat. SCF: 1.1 - + 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 2600. This is reduced with Schwarz screening to: 1586. - Incore requires a per proc buffer size of: 5428. + Incore requires a per proc buffer size of: 5429. The minimum integral buffer size is: 234 Minimum dble words available (all nodes) is: 8387012 This is reduced (for later use) to: 8211918 @@ -2731,17 +2714,14 @@ XC b3lyp Time prior to 1st pass: 1.1 - Grid_pts file = ./he2+.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 173843 + Max. records in memory = 3 Max. recs in file = 111204 - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - Symmetry fudging - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + Symmetry fudging Memory utilization after 1st SCF pass: Heap Space remaining (MW): 4.16 4155916 @@ -2755,17 +2735,24 @@ XC b3lyp !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 2 -5.0390858598 -1.93D-04 6.77D-04 1.36D-05 1.2 - 5.48D-05 3.89D-07 - d= 0,ls=0.0,diis 3 -5.0390903013 -4.44D-06 1.95D-05 1.79D-09 1.2 - 4.43D-05 1.87D-07 - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -5.0390858598 -1.93D-04 6.77D-04 1.36D-05 1.1 + 5.48D-05 3.89D-07 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + d= 0,ls=0.0,diis 3 -5.0390903013 -4.44D-06 1.95D-05 1.79D-09 1.2 + 4.43D-05 1.87D-07 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + Symmetry fudging d= 0,ls=0.0,diis 4 -5.0390903708 -6.95D-08 3.83D-06 1.36D-10 1.2 4.56D-07 8.55D-12 @@ -2779,8 +2766,8 @@ XC b3lyp Total DFT energy = -5.039090370854 One electron energy = -8.751446610378 - Coulomb energy = 3.570867831565 - Exchange-Corr. energy = -1.683260726522 + Coulomb energy = 3.570867831564 + Exchange-Corr. energy = -1.683260726521 Nuclear repulsion energy = 1.824749134482 Numeric. integr. density = 2.999999845604 @@ -2788,158 +2775,158 @@ XC b3lyp Total iterative time = 0.1s - + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.369124D+00 Symmetry=a1 - MO Center= 1.4D-19, 4.3D-16, 5.5D-14, r^2= 5.5D-01 + MO Center= -3.5D-21, 1.7D-15, -1.9D-14, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.602776 1 He s 6 0.602776 2 He s - + Vector 2 Occ=1.000000D+00 E=-1.112724D+00 Symmetry=b2 - MO Center= 4.5D-21, -5.1D-16, -3.4D-16, r^2= 6.4D-01 + MO Center= -6.0D-32, -1.7D-15, -7.7D-15, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.697776 2 He s 1 0.697776 1 He s - + Vector 3 Occ=0.000000D+00 E=-1.484111D-01 Symmetry=a1 - MO Center= -9.6D-57, 0.0D+00, 6.5D-13, r^2= 2.1D+00 + MO Center= 6.4D-60, 0.0D+00, -3.3D-13, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.551445 1 He pz 10 0.551445 2 He pz - + 5 -0.551445 1 He pz 10 -0.551445 2 He pz + Vector 4 Occ=0.000000D+00 E=-1.484111D-01 Symmetry=b1 - MO Center= -1.4D-19, 4.4D-40, 5.0D-51, r^2= 2.1D+00 + MO Center= 3.5D-21, 3.3D-43, -1.2D-54, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.551445 1 He px 8 -0.551445 2 He px - + 3 0.551445 1 He px 8 0.551445 2 He px + Vector 5 Occ=0.000000D+00 E=-3.788663D-02 Symmetry=a1 - MO Center= 7.1D-32, 6.9D-15, 2.9D-13, r^2= 3.1D+00 + MO Center= 2.3D-31, 2.4D-14, 2.5D-14, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.676345 1 He py 9 -0.676345 2 He py 7 0.640805 2 He s 2 0.640805 1 He s 1 -0.281974 1 He s 6 -0.281974 2 He s - + Vector 6 Occ=0.000000D+00 E=-9.338237D-03 Symmetry=b2 - MO Center= -8.4D-32, -7.0D-15, 8.0D-14, r^2= 3.5D+00 + MO Center= -4.1D-17, -2.3D-14, -1.2D-13, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -1.587430 1 He s 7 1.587430 2 He s - 9 1.581463 2 He py 4 1.581463 1 He py - 6 0.336884 2 He s 1 -0.336884 1 He s - - Vector 7 Occ=0.000000D+00 E= 8.708146D-02 Symmetry=a2 - MO Center= -4.5D-21, -7.5D-34, 4.3D-46, r^2= 2.9D+00 + 2 1.587430 1 He s 7 -1.587430 2 He s + 9 -1.581463 2 He py 4 -1.581463 1 He py + 6 -0.336884 2 He s 1 0.336884 1 He s + + Vector 7 Occ=0.000000D+00 E= 8.708146D-02 Symmetry=b2 + MO Center= 1.3D-45, 0.0D+00, 8.8D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -1.185520 1 He pz 10 1.185520 2 He pz + + Vector 8 Occ=0.000000D+00 E= 8.708146D-02 Symmetry=a2 + MO Center= 4.1D-17, -6.8D-33, -4.2D-46, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.185520 1 He px 8 -1.185520 2 He px - - Vector 8 Occ=0.000000D+00 E= 8.708146D-02 Symmetry=b2 - MO Center= -1.0D-58, 0.0D+00, -4.1D-14, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.185520 1 He pz 10 -1.185520 2 He pz - + Vector 9 Occ=0.000000D+00 E= 1.926610D-01 Symmetry=a1 - MO Center= 1.2D-49, -4.2D-16, -9.9D-13, r^2= 1.4D+00 + MO Center= -2.6D-47, -1.8D-15, 3.2D-13, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.680860 2 He s 1 0.680860 1 He s - 9 -0.533814 2 He py 4 0.533814 1 He py - 7 -0.473880 2 He s 2 -0.473880 1 He s - + 6 -0.680860 2 He s 1 -0.680860 1 He s + 9 0.533814 2 He py 4 -0.533814 1 He py + 7 0.473880 2 He s 2 0.473880 1 He s + Vector 10 Occ=0.000000D+00 E= 6.223565D-01 Symmetry=b2 - MO Center= -1.3D-33, 3.6D-15, -3.8D-14, r^2= 2.6D+00 + MO Center= -3.3D-34, 2.0D-15, 4.2D-14, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -6.304282 1 He s 7 6.304282 2 He s 4 3.099371 1 He py 9 3.099371 2 He py 1 0.694431 1 He s 6 -0.694431 2 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-1.266226D+00 Symmetry=a1 - MO Center= -1.1D-19, -4.9D-16, 1.6D-13, r^2= 5.7D-01 + MO Center= 1.2D-19, 8.8D-16, -5.3D-14, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.566264 2 He s 1 0.566264 1 He s - + 1 -0.566264 1 He s 6 -0.566264 2 He s + Vector 2 Occ=0.000000D+00 E=-9.858286D-01 Symmetry=b2 - MO Center= 9.4D-34, 4.1D-16, 1.0D-13, r^2= 6.9D-01 + MO Center= 9.5D-17, -7.3D-16, -1.3D-13, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.662978 1 He s 6 -0.662978 2 He s - 2 0.291207 1 He s 7 -0.291207 2 He s - + 6 -0.662978 2 He s 1 0.662978 1 He s + 7 -0.291207 2 He s 2 0.291207 1 He s + Vector 3 Occ=0.000000D+00 E=-1.416020D-01 Symmetry=a1 - MO Center= -2.9D-50, 0.0D+00, 1.2D-12, r^2= 2.1D+00 + MO Center= -1.3D-52, 0.0D+00, 1.5D-12, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -0.551445 1 He pz 10 -0.551445 2 He pz - + Vector 4 Occ=0.000000D+00 E=-1.416020D-01 Symmetry=b1 - MO Center= 1.1D-19, 4.2D-40, 7.2D-51, r^2= 2.1D+00 + MO Center= -1.2D-19, -7.7D-40, -2.2D-50, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.551445 1 He px 8 -0.551445 2 He px - + 3 0.551445 1 He px 8 0.551445 2 He px + Vector 5 Occ=0.000000D+00 E=-3.969887D-03 Symmetry=a1 - MO Center= 8.1D-33, -1.0D-14, -1.6D-13, r^2= 3.1D+00 + MO Center= -1.9D-36, -1.1D-16, -9.3D-13, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.721074 2 He py 4 -0.721074 1 He py - 2 -0.595570 1 He s 7 -0.595570 2 He s + 4 -0.721074 1 He py 9 0.721074 2 He py + 7 -0.595570 2 He s 2 -0.595570 1 He s 6 0.227995 2 He s 1 0.227995 1 He s - + Vector 6 Occ=0.000000D+00 E= 2.973095D-02 Symmetry=b2 - MO Center= -1.2D-32, 9.5D-15, 8.9D-13, r^2= 3.5D+00 + MO Center= -3.4D-17, 4.4D-16, 1.3D-11, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.842871 2 He s 2 -1.842871 1 He s + 2 -1.842871 1 He s 7 1.842871 2 He s 4 1.703656 1 He py 9 1.703656 2 He py - 1 -0.330742 1 He s 6 0.330742 2 He s - + 6 0.330742 2 He s 1 -0.330742 1 He s + Vector 7 Occ=0.000000D+00 E= 1.075164D-01 Symmetry=b2 - MO Center= -2.0D-47, 0.0D+00, -5.6D-13, r^2= 2.9D+00 + MO Center= -5.4D-47, 0.0D+00, -1.6D-11, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -1.185520 1 He pz 10 1.185520 2 He pz - + Vector 8 Occ=0.000000D+00 E= 1.075164D-01 Symmetry=a2 - MO Center= 2.3D-33, -5.6D-36, 7.1D-49, r^2= 2.9D+00 + MO Center= -6.2D-17, -1.6D-33, -3.3D-44, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.185520 1 He px 8 1.185520 2 He px - + Vector 9 Occ=0.000000D+00 E= 2.377408D-01 Symmetry=a1 - MO Center= -2.9D-36, 1.7D-17, -1.2D-12, r^2= 1.3D+00 + MO Center= 1.0D-35, -9.2D-17, -5.3D-13, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.730604 1 He s 6 0.730604 2 He s - 7 -0.524788 2 He s 2 -0.524788 1 He s - 9 -0.470934 2 He py 4 0.470934 1 He py - + 6 -0.730604 2 He s 1 -0.730604 1 He s + 7 0.524788 2 He s 2 0.524788 1 He s + 9 0.470934 2 He py 4 -0.470934 1 He py + Vector 10 Occ=0.000000D+00 E= 6.793322D-01 Symmetry=b2 - MO Center= -2.8D-33, 2.2D-16, -4.2D-13, r^2= 2.5D+00 + MO Center= -4.3D-33, 3.9D-15, 2.2D-12, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.229086 1 He s 7 -6.229086 2 He s - 4 -3.033622 1 He py 9 -3.033622 2 He py + 9 -3.033622 2 He py 4 -3.033622 1 He py 1 -0.730538 1 He s 6 0.730538 2 He s - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 8 7 9 10 + beta 1 2 3 4 5 6 7 8 9 10 overlap 0.999 0.999 1.000 1.000 0.996 0.999 1.000 1.000 0.995 0.999 @@ -2947,7 +2934,7 @@ XC b3lyp Expectation value of S2: -------------------------- = 0.7524 (Exact = 0.7500) - + center of mass -------------- @@ -2958,36 +2945,36 @@ XC b3lyp 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - + 2 2 0 0 -0.946880 -0.590492 -0.356388 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 0.423339 -3.066748 -1.315138 4.805224 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -0.946880 -0.590492 -0.356388 0.000000 - + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + XC ft97 - - + + charge = 1.00 wavefunction = open shell @@ -3001,7 +2988,7 @@ XC b3lyp x y z x y z 1 he 0.000000 1.096041 0.000000 0.000000 -0.015514 0.000000 2 he 0.000000 -1.096041 0.000000 0.000000 0.015514 0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -3010,24 +2997,25 @@ XC b3lyp | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.2s wall: 0.4s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - + + XC BOP ------ + NWChem DFT Module ----------------- - - + + XC BOP - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3048,13 +3036,13 @@ XC b3lyp Convergence on energy requested: 1.00D-10 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- BOP Method XC Functional - Becke 1988 Exchange Functiona 1.000 + Becke 1988 Exchange Functional 1.000 OP_Becke88 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -3066,7 +3054,7 @@ XC b3lyp Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3081,7 +3069,7 @@ XC b3lyp dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-13 @@ -3095,39 +3083,39 @@ XC b3lyp XC ft97 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - - 1 a1 2 b2 3 a1 4 b1 5 a1 - 6 b2 7 a2 8 b2 9 a1 10 b2 - - - Symmetry analysis of molecular orbitals - initial beta - ------------------------------------------------------ - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - + 1 a1 2 b2 3 a1 4 b1 5 a1 6 b2 7 b2 8 a2 9 a1 10 b2 - + + + Symmetry analysis of molecular orbitals - initial beta + ------------------------------------------------------ + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 b1 5 a1 + 6 b2 7 b2 8 a2 9 a1 10 b2 + Time after variat. SCF: 1.3 - + 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 2600. This is reduced with Schwarz screening to: 1586. - Incore requires a per proc buffer size of: 5428. + Incore requires a per proc buffer size of: 5429. The minimum integral buffer size is: 234 Minimum dble words available (all nodes) is: 8387012 This is reduced (for later use) to: 8211918 @@ -3139,16 +3127,16 @@ XC ft97 Time prior to 1st pass: 1.3 - Grid_pts file = ./he2+.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 173843 + Max. records in memory = 3 Max. recs in file = 111204 - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated @@ -3174,46 +3162,55 @@ XC ft97 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + d= 0,ls=0.0,diis 2 -5.0361801229 -5.27D-05 1.53D-04 2.05D-07 1.3 1.15D-04 1.20D-06 - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 3 -5.0361806374 -5.15D-07 1.55D-05 6.64D-09 1.4 + d= 0,ls=0.0,diis 3 -5.0361806374 -5.15D-07 1.55D-05 6.64D-09 1.3 2.80D-06 1.20D-09 - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 4 -5.0361806398 -2.37D-09 5.18D-07 5.09D-12 1.4 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -5.0361806398 -2.37D-09 5.18D-07 5.09D-12 1.3 2.76D-07 8.91D-12 - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - d= 0,ls=0.0,diis 5 -5.0361806398 -4.22D-12 4.51D-09 4.88D-16 1.4 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -5.0361806398 -4.23D-12 4.51D-09 4.88D-16 1.4 2.49D-09 6.73D-16 @@ -3228,151 +3225,151 @@ XC ft97 Total iterative time = 0.1s - + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.371270D+00 Symmetry=a1 - MO Center= 0.0D+00, -5.3D-17, 9.8D-16, r^2= 5.5D-01 + MO Center= 0.0D+00, 6.1D-18, 9.8D-16, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.600600 1 He s 6 0.600600 2 He s - + Vector 2 Occ=1.000000D+00 E=-1.116097D+00 Symmetry=b2 - MO Center= 2.6D-19, 1.5D-16, -1.0D-15, r^2= 6.5D-01 + MO Center= -3.8D-18, 6.5D-17, -1.1D-15, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.695743 1 He s 6 -0.695743 2 He s - + 1 -0.695743 1 He s 6 0.695743 2 He s + Vector 3 Occ=0.000000D+00 E=-1.508689D-01 Symmetry=b1 - MO Center= 1.3D-36, 6.6D-42, -1.4D-52, r^2= 2.1D+00 + MO Center= 3.2D-41, 4.2D-54, -9.8D-65, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.551445 1 He px 8 0.551445 2 He px - + 3 -0.551445 1 He px 8 -0.551445 2 He px + Vector 4 Occ=0.000000D+00 E=-1.508689D-01 Symmetry=a1 - MO Center= 5.5D-64, 0.0D+00, -2.1D-14, r^2= 2.1D+00 + MO Center= -6.8D-69, 0.0D+00, -2.1D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -0.551445 1 He pz 10 -0.551445 2 He pz - + Vector 5 Occ=0.000000D+00 E=-3.409852D-02 Symmetry=a1 - MO Center= -5.2D-32, 1.4D-15, 1.1D-14, r^2= 3.1D+00 + MO Center= -9.9D-32, 8.5D-15, 1.1D-14, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 -0.675157 1 He py 9 0.675157 2 He py 7 -0.641765 2 He s 2 -0.641765 1 He s 1 0.284680 1 He s 6 0.284680 2 He s - + Vector 6 Occ=0.000000D+00 E=-3.413162D-03 Symmetry=b2 - MO Center= 6.8D-32, -2.1D-15, 1.2D-14, r^2= 3.5D+00 + MO Center= -9.7D-17, -8.3D-15, 1.2D-14, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.558986 2 He py 4 1.558986 1 He py 2 -1.541948 1 He s 7 1.541948 2 He s 6 0.342806 2 He s 1 -0.342806 1 He s - + Vector 7 Occ=0.000000D+00 E= 8.996733D-02 Symmetry=a2 - MO Center= -2.6D-19, -5.2D-33, 9.0D-47, r^2= 2.9D+00 + MO Center= 1.0D-16, -3.6D-20, -2.1D-26, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -1.185520 1 He px 8 1.185520 2 He px - + Vector 8 Occ=0.000000D+00 E= 8.996733D-02 Symmetry=b2 - MO Center= -1.3D-60, 0.0D+00, -6.8D-15, r^2= 2.9D+00 + MO Center= -1.4D-24, 0.0D+00, -6.5D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -1.185520 1 He pz 10 1.185520 2 He pz - + 5 1.185520 1 He pz 10 -1.185520 2 He pz + Vector 9 Occ=0.000000D+00 E= 1.846444D-01 Symmetry=a1 - MO Center= 7.3D-49, 1.0D-15, 9.0D-15, r^2= 1.4D+00 + MO Center= -2.6D-34, 1.6D-15, 8.8D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.681656 1 He s 6 0.681656 2 He s - 4 0.535316 1 He py 9 -0.535316 2 He py - 2 -0.472258 1 He s 7 -0.472258 2 He s - + 1 -0.681656 1 He s 6 -0.681656 2 He s + 4 -0.535316 1 He py 9 0.535316 2 He py + 2 0.472258 1 He s 7 0.472258 2 He s + Vector 10 Occ=0.000000D+00 E= 6.213272D-01 Symmetry=b2 - MO Center= -3.5D-33, -2.0D-15, -3.7D-15, r^2= 2.6D+00 + MO Center= 1.2D-26, -2.4D-15, -4.0D-15, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -6.315279 2 He s 2 6.315279 1 He s 9 -3.110745 2 He py 4 -3.110745 1 He py 6 0.693572 2 He s 1 -0.693572 1 He s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-1.262589D+00 Symmetry=a1 - MO Center= -7.3D-20, 3.8D-17, 1.3D-15, r^2= 5.7D-01 + MO Center= 1.5D-21, -6.0D-16, 1.3D-15, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.569691 1 He s 6 0.569691 2 He s - + 6 0.569691 2 He s 1 0.569691 1 He s + Vector 2 Occ=0.000000D+00 E=-9.852047D-01 Symmetry=b2 - MO Center= 1.3D-21, -6.0D-17, -1.3D-15, r^2= 6.8D-01 + MO Center= -1.2D-17, 7.1D-16, -1.3D-15, r^2= 6.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.666814 2 He s 1 0.666814 1 He s - 2 0.262166 1 He s 7 -0.262166 2 He s - + 1 -0.666814 1 He s 6 0.666814 2 He s + 2 -0.262166 1 He s 7 0.262166 2 He s + Vector 3 Occ=0.000000D+00 E=-1.425682D-01 Symmetry=b1 - MO Center= 7.3D-20, 1.8D-40, 2.6D-53, r^2= 2.1D+00 + MO Center= -1.5D-21, 7.6D-44, 1.1D-56, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -0.551445 1 He px 8 -0.551445 2 He px - + Vector 4 Occ=0.000000D+00 E=-1.425682D-01 Symmetry=a1 - MO Center= -2.7D-65, 0.0D+00, -1.1D-14, r^2= 2.1D+00 + MO Center= 1.3D-65, 0.0D+00, -1.1D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.551445 1 He pz 10 0.551445 2 He pz - + Vector 5 Occ=0.000000D+00 E=-4.781657D-03 Symmetry=a1 - MO Center= 3.8D-37, -3.3D-16, 5.0D-15, r^2= 3.1D+00 + MO Center= -9.2D-39, -9.6D-30, 4.9D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.707452 2 He py 4 -0.707452 1 He py - 7 -0.610186 2 He s 2 -0.610186 1 He s - 6 0.248620 2 He s 1 0.248620 1 He s - + 4 0.707452 1 He py 9 -0.707452 2 He py + 7 0.610186 2 He s 2 0.610186 1 He s + 6 -0.248620 2 He s 1 -0.248620 1 He s + Vector 6 Occ=0.000000D+00 E= 3.112699D-02 Symmetry=b2 - MO Center= 3.9D-32, -2.2D-16, 2.2D-14, r^2= 3.5D+00 + MO Center= -1.1D-32, -2.2D-16, 2.2D-14, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 1.720615 1 He s 7 -1.720615 2 He s - 4 -1.644051 1 He py 9 -1.644051 2 He py - 6 -0.344350 2 He s 1 0.344350 1 He s - + 2 -1.720615 1 He s 7 1.720615 2 He s + 4 1.644051 1 He py 9 1.644051 2 He py + 6 0.344350 2 He s 1 -0.344350 1 He s + Vector 7 Occ=0.000000D+00 E= 1.082026D-01 Symmetry=a2 - MO Center= -1.3D-21, 1.4D-34, 2.1D-47, r^2= 2.9D+00 + MO Center= 1.2D-17, -3.4D-17, 8.0D-26, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -1.185520 1 He px 8 1.185520 2 He px - + 3 1.185520 1 He px 8 -1.185520 2 He px + Vector 8 Occ=0.000000D+00 E= 1.082026D-01 Symmetry=b2 - MO Center= -3.9D-61, 0.0D+00, -1.5D-14, r^2= 2.9D+00 + MO Center= 9.3D-23, 0.0D+00, -1.4D-14, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -1.185520 1 He pz 10 1.185520 2 He pz - + Vector 9 Occ=0.000000D+00 E= 2.239934D-01 Symmetry=a1 - MO Center= 1.1D-48, -7.8D-16, 4.9D-15, r^2= 1.3D+00 + MO Center= 8.7D-34, -1.8D-16, 4.8D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.721151 2 He s 1 -0.721151 1 He s 7 0.508162 2 He s 2 0.508162 1 He s - 9 0.491309 2 He py 4 -0.491309 1 He py - + 4 -0.491309 1 He py 9 0.491309 2 He py + Vector 10 Occ=0.000000D+00 E= 6.655053D-01 Symmetry=b2 - MO Center= -1.1D-33, 4.0D-15, -6.2D-15, r^2= 2.5D+00 + MO Center= -3.6D-25, 1.1D-15, -6.3D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 6.265240 1 He s 7 -6.265240 2 He s 4 -3.066494 1 He py 9 -3.066494 2 He py 1 -0.720693 1 He s 6 0.720693 2 He s - + alpha - beta orbital overlaps ----------------------------- @@ -3387,7 +3384,7 @@ XC ft97 Expectation value of S2: -------------------------- = 0.7517 (Exact = 0.7500) - + center of mass -------------- @@ -3398,36 +3395,36 @@ XC ft97 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - + 2 2 0 0 -0.947004 -0.595053 -0.351951 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 0.416005 -3.070473 -1.318746 4.805224 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -0.947004 -0.595053 -0.351951 0.000000 - + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + XC BOP - - + + charge = 1.00 wavefunction = open shell @@ -3441,7 +3438,7 @@ XC ft97 x y z x y z 1 he 0.000000 1.096041 0.000000 0.000000 -0.016661 0.000000 2 he 0.000000 -1.096041 0.000000 0.000000 0.016661 0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -3450,24 +3447,25 @@ XC ft97 | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.2s wall: 0.4s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - + + XC TPSS03 --------- + NWChem DFT Module ----------------- - - + + XC TPSS03 - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3488,12 +3486,12 @@ XC ft97 Convergence on energy requested: 1.00D-10 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- TPSS metaGGA Exchange Functional 1.000 TPSS03 metaGGA Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -3505,7 +3503,7 @@ XC ft97 Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3520,7 +3518,7 @@ XC ft97 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-13 @@ -3534,39 +3532,39 @@ XC ft97 XC BOP - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 b1 4 a1 5 a1 6 b2 7 a2 8 b2 9 a1 10 b2 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 b1 4 a1 5 a1 6 b2 7 a2 8 b2 9 a1 10 b2 - - Time after variat. SCF: 1.5 - + + Time after variat. SCF: 1.4 + 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 2600. This is reduced with Schwarz screening to: 1586. - Incore requires a per proc buffer size of: 5428. + Incore requires a per proc buffer size of: 5429. The minimum integral buffer size is: 234 Minimum dble words available (all nodes) is: 8387012 This is reduced (for later use) to: 8211918 @@ -3576,36 +3574,13 @@ XC BOP 2e- integral storage on stack. The percent of 3c 2e- integrals held in-core is: 100.00 - Time prior to 1st pass: 1.5 + Time prior to 1st pass: 1.4 - Grid_pts file = ./he2+.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 173843 + Max. records in memory = 3 Max. recs in file = 111204 - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - Symmetry fudging - - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 4.16 4155916 - Stack Space remaining (MW): 4.19 4188646 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0285183415 -6.85D+00 1.98D-03 9.65D-05 1.5 - 1.23D-03 2.05D-04 - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging @@ -3616,7 +3591,30 @@ XC BOP !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 2 -5.0286333071 -1.15D-04 1.89D-04 7.04D-07 1.5 + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 4.16 4155916 + Stack Space remaining (MW): 4.19 4188646 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -5.0285183415 -6.85D+00 1.98D-03 9.65D-05 1.6 + 1.23D-03 2.05D-04 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + d= 0,ls=0.0,diis 2 -5.0286333071 -1.15D-04 1.89D-04 7.04D-07 1.8 1.62D-04 2.54D-06 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated @@ -3626,26 +3624,29 @@ XC BOP !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 3 -5.0286345208 -1.21D-06 2.48D-05 7.52D-09 2.0 + 1.79D-06 2.60D-10 + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - d= 0,ls=0.0,diis 3 -5.0286345208 -1.21D-06 2.48D-05 7.52D-09 1.6 - 1.79D-06 2.60D-10 - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - Symmetry fudging - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - d= 0,ls=0.0,diis 4 -5.0286345233 -2.50D-09 7.48D-07 3.60D-11 1.6 + d= 0,ls=0.0,diis 4 -5.0286345233 -2.50D-09 7.48D-07 3.60D-11 2.1 5.91D-07 4.28D-11 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated @@ -3658,167 +3659,167 @@ XC BOP !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 5 -5.0286345233 -2.44D-11 1.15D-08 1.51D-15 1.6 + d= 0,ls=0.0,diis 5 -5.0286345233 -2.44D-11 1.15D-08 1.51D-15 2.3 2.10D-09 7.10D-16 - Total DFT energy = -5.028634523325 + Total DFT energy = -5.028634523326 One electron energy = -8.751702557398 Coulomb energy = 3.570984321020 - Exchange-Corr. energy = -1.672665421428 + Exchange-Corr. energy = -1.672665421429 Nuclear repulsion energy = 1.824749134482 Numeric. integr. density = 2.999999843081 - Total iterative time = 0.2s + Total iterative time = 0.9s + - DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.404806D+00 Symmetry=a1 - MO Center= 1.4D-19, -3.5D-16, 1.9D-17, r^2= 5.5D-01 + MO Center= -9.1D-22, 2.4D-16, -4.7D-17, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.603193 1 He s 6 0.603193 2 He s - + 6 -0.603193 2 He s 1 -0.603193 1 He s + Vector 2 Occ=1.000000D+00 E=-1.147377D+00 Symmetry=b2 - MO Center= -1.0D-23, 2.7D-16, 7.0D-17, r^2= 6.4D-01 + MO Center= 8.4D-17, -2.3D-16, -3.5D-16, r^2= 6.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.697336 1 He s 6 0.697336 2 He s - 7 0.153875 2 He s 2 -0.153875 1 He s - - Vector 3 Occ=0.000000D+00 E=-1.582158D-01 Symmetry=b1 - MO Center= -1.4D-19, 4.3D-40, 8.2D-54, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -0.551445 1 He px 8 -0.551445 2 He px - - Vector 4 Occ=0.000000D+00 E=-1.582158D-01 Symmetry=a1 - MO Center= -2.0D-65, 0.0D+00, -5.8D-16, r^2= 2.1D+00 + 6 -0.697336 2 He s 1 0.697336 1 He s + 2 0.153875 1 He s 7 -0.153875 2 He s + + Vector 3 Occ=0.000000D+00 E=-1.582158D-01 Symmetry=a1 + MO Center= -8.3D-62, 0.0D+00, -3.7D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.551445 1 He pz 10 0.551445 2 He pz - - Vector 5 Occ=0.000000D+00 E=-3.745252D-02 Symmetry=a1 - MO Center= -4.7D-32, -7.3D-15, 2.5D-16, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.681699 2 He py 4 0.681699 1 He py - 2 0.636033 1 He s 7 0.636033 2 He s - 6 -0.274478 2 He s 1 -0.274478 1 He s - - Vector 6 Occ=0.000000D+00 E=-6.997001D-03 Symmetry=b2 - MO Center= 2.2D-24, 6.8D-15, -1.5D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.574683 1 He py 9 1.574683 2 He py - 7 1.573212 2 He s 2 -1.573212 1 He s - 1 -0.336360 1 He s 6 0.336360 2 He s - - Vector 7 Occ=0.000000D+00 E= 8.596295D-02 Symmetry=a2 - MO Center= 8.2D-24, 7.0D-34, 1.4D-49, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -1.185520 1 He px 8 1.185520 2 He px - - Vector 8 Occ=0.000000D+00 E= 8.596295D-02 Symmetry=b2 - MO Center= 1.6D-62, 0.0D+00, 1.7D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.185520 1 He pz 10 -1.185520 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.836912D-01 Symmetry=a1 - MO Center= 2.4D-48, 7.6D-17, 3.1D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.683548 2 He s 1 -0.683548 1 He s - 4 -0.526940 1 He py 9 0.526940 2 He py - 2 0.480361 1 He s 7 0.480361 2 He s - - Vector 10 Occ=0.000000D+00 E= 6.294337D-01 Symmetry=b2 - MO Center= 2.0D-33, 4.0D-15, -2.9D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.307441 1 He s 7 -6.307441 2 He s - 4 -3.102825 1 He py 9 -3.102825 2 He py - 1 -0.695127 1 He s 6 0.695127 2 He s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.262045D+00 Symmetry=a1 - MO Center= -5.8D-21, 3.1D-16, 4.4D-17, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.564794 2 He s 1 -0.564794 1 He s - - Vector 2 Occ=0.000000D+00 E=-9.566942D-01 Symmetry=b2 - MO Center= -1.3D-19, 2.9D-17, -1.8D-16, r^2= 7.0D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.657668 2 He s 1 -0.657668 1 He s - 2 -0.294529 1 He s 7 0.294529 2 He s - - Vector 3 Occ=0.000000D+00 E=-1.412028D-01 Symmetry=b1 - MO Center= 5.8D-21, -1.2D-41, -8.5D-54, r^2= 2.1D+00 + + Vector 4 Occ=0.000000D+00 E=-1.582158D-01 Symmetry=b1 + MO Center= 9.1D-22, 1.2D-44, -1.0D-56, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.551445 1 He px 8 0.551445 2 He px - - Vector 4 Occ=0.000000D+00 E=-1.412028D-01 Symmetry=a1 - MO Center= -6.2D-66, 0.0D+00, 8.0D-16, r^2= 2.1D+00 + + Vector 5 Occ=0.000000D+00 E=-3.745252D-02 Symmetry=a1 + MO Center= -1.2D-35, -5.6D-16, 3.6D-15, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.551445 1 He pz 10 -0.551445 2 He pz - - Vector 5 Occ=0.000000D+00 E= 2.784626D-04 Symmetry=a1 - MO Center= -3.2D-37, 1.1D-16, -3.3D-16, r^2= 3.1D+00 + 9 0.681699 2 He py 4 -0.681699 1 He py + 2 -0.636033 1 He s 7 -0.636033 2 He s + 1 0.274478 1 He s 6 0.274478 2 He s + + Vector 6 Occ=0.000000D+00 E=-6.997001D-03 Symmetry=b2 + MO Center= -1.0D-31, 6.7D-16, -2.5D-15, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.714422 1 He py 9 0.714422 2 He py - 7 -0.602950 2 He s 2 -0.602950 1 He s - 1 0.237118 1 He s 6 0.237118 2 He s - - Vector 6 Occ=0.000000D+00 E= 4.182211D-02 Symmetry=b2 - MO Center= -9.1D-32, 4.4D-16, 4.1D-17, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 -1.772663 1 He s 7 1.772663 2 He s - 4 1.668492 1 He py 9 1.668492 2 He py - 1 -0.345174 1 He s 6 0.345174 2 He s - - Vector 7 Occ=0.000000D+00 E= 1.105569D-01 Symmetry=a2 - MO Center= 1.3D-19, 6.6D-34, 2.8D-48, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 -1.185520 1 He px 8 1.185520 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.105569D-01 Symmetry=b2 - MO Center= 1.3D-64, 0.0D+00, 9.1D-16, r^2= 2.9D+00 + 4 -1.574683 1 He py 9 -1.574683 2 He py + 7 -1.573212 2 He s 2 1.573212 1 He s + 6 -0.336360 2 He s 1 0.336360 1 He s + + Vector 7 Occ=0.000000D+00 E= 8.596295D-02 Symmetry=b2 + MO Center= -1.3D-47, 0.0D+00, 1.9D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.185520 1 He pz 10 -1.185520 2 He pz - + + Vector 8 Occ=0.000000D+00 E= 8.596295D-02 Symmetry=a2 + MO Center= -8.4D-17, 8.0D-37, -1.5D-47, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -1.185520 1 He px 8 1.185520 2 He px + + Vector 9 Occ=0.000000D+00 E= 1.836912D-01 Symmetry=a1 + MO Center= 6.2D-38, -6.2D-17, 1.5D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.683548 1 He s 6 0.683548 2 He s + 9 -0.526940 2 He py 4 0.526940 1 He py + 7 -0.480361 2 He s 2 -0.480361 1 He s + + Vector 10 Occ=0.000000D+00 E= 6.294337D-01 Symmetry=b2 + MO Center= 1.9D-33, 1.1D-15, 8.8D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -6.307441 1 He s 7 6.307441 2 He s + 9 3.102825 2 He py 4 3.102825 1 He py + 1 0.695127 1 He s 6 -0.695127 2 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.262045D+00 Symmetry=a1 + MO Center= -1.8D-20, 8.0D-16, 9.7D-17, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.564794 2 He s 1 -0.564794 1 He s + + Vector 2 Occ=0.000000D+00 E=-9.566942D-01 Symmetry=b2 + MO Center= -3.7D-32, -7.2D-16, 1.3D-16, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -0.657668 2 He s 1 0.657668 1 He s + 7 -0.294529 2 He s 2 0.294529 1 He s + + Vector 3 Occ=0.000000D+00 E=-1.412028D-01 Symmetry=a1 + MO Center= -2.1D-59, 0.0D+00, 1.8D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.551445 1 He pz 10 -0.551445 2 He pz + + Vector 4 Occ=0.000000D+00 E=-1.412028D-01 Symmetry=b1 + MO Center= 1.8D-20, 1.3D-41, 1.2D-55, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.551445 1 He px 8 0.551445 2 He px + + Vector 5 Occ=0.000000D+00 E= 2.784626D-04 Symmetry=a1 + MO Center= -1.1D-32, -5.3D-15, -2.2D-15, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.714422 2 He py 4 -0.714422 1 He py + 2 -0.602950 1 He s 7 -0.602950 2 He s + 6 0.237118 2 He s 1 0.237118 1 He s + + Vector 6 Occ=0.000000D+00 E= 4.182211D-02 Symmetry=b2 + MO Center= -2.5D-19, 4.9D-15, 1.3D-14, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.772663 2 He s 2 1.772663 1 He s + 4 -1.668492 1 He py 9 -1.668492 2 He py + 1 0.345174 1 He s 6 -0.345174 2 He s + + Vector 7 Occ=0.000000D+00 E= 1.105569D-01 Symmetry=b2 + MO Center= -2.4D-47, 0.0D+00, -1.2D-14, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -1.185520 1 He pz 10 1.185520 2 He pz + + Vector 8 Occ=0.000000D+00 E= 1.105569D-01 Symmetry=a2 + MO Center= 2.5D-19, -4.9D-35, 7.5D-50, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.185520 1 He px 8 -1.185520 2 He px + Vector 9 Occ=0.000000D+00 E= 2.415091D-01 Symmetry=a1 - MO Center= -4.8D-48, 8.4D-16, -5.1D-16, r^2= 1.3D+00 + MO Center= -1.5D-48, -1.1D-15, 3.0D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.728836 1 He s 6 -0.728836 2 He s - 2 0.516239 1 He s 7 0.516239 2 He s - 4 -0.480796 1 He py 9 0.480796 2 He py - + 6 0.728836 2 He s 1 0.728836 1 He s + 7 -0.516239 2 He s 2 -0.516239 1 He s + 9 -0.480796 2 He py 4 0.480796 1 He py + Vector 10 Occ=0.000000D+00 E= 6.863422D-01 Symmetry=b2 - MO Center= -1.1D-33, -3.4D-15, -7.7D-16, r^2= 2.5D+00 + MO Center= 3.7D-34, 1.0D-15, -1.0D-15, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -6.249272 2 He s 2 6.249272 1 He s - 9 -3.053177 2 He py 4 -3.053177 1 He py - 6 0.728659 2 He s 1 -0.728659 1 He s - + 2 6.249272 1 He s 7 -6.249272 2 He s + 4 -3.053177 1 He py 9 -3.053177 2 He py + 1 -0.728659 1 He s 6 0.728659 2 He s + alpha - beta orbital overlaps ----------------------------- @@ -3833,7 +3834,7 @@ XC BOP Expectation value of S2: -------------------------- = 0.7526 (Exact = 0.7500) - + center of mass -------------- @@ -3844,36 +3845,36 @@ XC BOP 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - + 2 2 0 0 -0.948301 -0.590006 -0.358294 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 0.436541 -3.058393 -1.310290 4.805224 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -0.948301 -0.590006 -0.358294 0.000000 - + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + XC TPSS03 - - + + charge = 1.00 wavefunction = open shell @@ -3887,7 +3888,7 @@ XC BOP x y z x y z 1 he 0.000000 1.096041 0.000000 0.000000 -0.007293 0.000000 2 he 0.000000 -1.096041 0.000000 0.000000 0.007293 0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -3896,24 +3897,25 @@ XC BOP | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.2s wall: 0.5s - - + Task times cpu: 1.2s wall: 1.3s + + NWChem Input Module ------------------- - - + + XC PKZB ------- + NWChem DFT Module ----------------- - - + + XC PKZB - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3934,12 +3936,12 @@ XC BOP Convergence on energy requested: 1.00D-10 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- PKZB metaGGA Exchange Functional 1.000 PKZB99 metaGGA Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -3951,7 +3953,7 @@ XC BOP Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3966,7 +3968,7 @@ XC BOP dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-13 @@ -3980,39 +3982,39 @@ XC BOP XC TPSS03 - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - - 1 a1 2 b2 3 b1 4 a1 5 a1 - 6 b2 7 a2 8 b2 9 a1 10 b2 - - + + 1 a1 2 b2 3 a1 4 b1 5 a1 + 6 b2 7 b2 8 a2 9 a1 10 b2 + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - - 1 a1 2 b2 3 b1 4 a1 5 a1 - 6 b2 7 a2 8 b2 9 a1 10 b2 - - Time after variat. SCF: 1.7 - + + 1 a1 2 b2 3 a1 4 b1 5 a1 + 6 b2 7 b2 8 a2 9 a1 10 b2 + + Time after variat. SCF: 2.6 + 3 Center 2 Electron Integral Information ---------------------------------------- Maximum number of 3-center 2e- integrals is: 2600. This is reduced with Schwarz screening to: 1586. - Incore requires a per proc buffer size of: 5428. + Incore requires a per proc buffer size of: 5429. The minimum integral buffer size is: 234 Minimum dble words available (all nodes) is: 8387012 This is reduced (for later use) to: 8211918 @@ -4022,22 +4024,22 @@ XC TPSS03 2e- integral storage on stack. The percent of 3c 2e- integrals held in-core is: 100.00 - Time prior to 1st pass: 1.7 + Time prior to 1st pass: 2.6 - Grid_pts file = ./he2+.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/he2+.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 173843 + Max. records in memory = 3 Max. recs in file = 111204 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + Symmetry fudging Memory utilization after 1st SCF pass: @@ -4046,20 +4048,23 @@ XC TPSS03 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -5.0133666208 -6.84D+00 2.63D-03 5.02D-04 1.7 + d= 0,ls=0.0,diis 1 -5.0133666208 -6.84D+00 2.63D-03 5.02D-04 2.6 1.63D-03 3.47D-04 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated - - Symmetry fudging - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - d= 0,ls=0.0,diis 2 -5.0136892280 -3.23D-04 2.21D-05 7.06D-08 1.8 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 2 -5.0136892280 -3.23D-04 2.21D-05 7.06D-08 2.6 2.82D-04 7.74D-06 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated @@ -4072,7 +4077,7 @@ XC TPSS03 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 3 -5.0136918857 -2.66D-06 7.00D-05 1.25D-07 1.8 + d= 0,ls=0.0,diis 3 -5.0136918857 -2.66D-06 7.00D-05 1.25D-07 2.7 1.12D-05 2.08D-08 !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated @@ -4082,30 +4087,36 @@ XC TPSS03 !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging - d= 0,ls=0.0,diis 4 -5.0136919293 -4.36D-08 1.02D-06 9.80D-12 1.8 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 4 -5.0136919293 -4.36D-08 1.02D-06 9.80D-12 2.7 6.40D-07 4.50D-11 - !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - - Symmetry fudging - !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated Symmetry fudging !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated - d= 0,ls=0.0,diis 5 -5.0136919294 -1.86D-11 2.72D-08 2.34D-15 1.9 + + !! scf_movecs_sym_adapt: 4 vectors were symmetry contaminated + + Symmetry fudging + + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated + + d= 0,ls=0.0,diis 5 -5.0136919294 -1.85D-11 2.72D-08 2.34D-15 2.7 2.87D-09 1.01D-15 Total DFT energy = -5.013691929367 One electron energy = -8.748432011361 Coulomb energy = 3.563062387366 - Exchange-Corr. energy = -1.653071439853 + Exchange-Corr. energy = -1.653071439854 Nuclear repulsion energy = 1.824749134482 Numeric. integr. density = 2.999999841787 @@ -4113,159 +4124,159 @@ XC TPSS03 Total iterative time = 0.2s - + DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.363872D+00 Symmetry=a1 - MO Center= -1.3D-20, 6.4D-17, 1.6D-17, r^2= 5.5D-01 + MO Center= 8.5D-18, -1.2D-15, 2.7D-16, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.598200 1 He s 6 0.598200 2 He s - + 6 0.598200 2 He s 1 0.598200 1 He s + Vector 2 Occ=1.000000D+00 E=-1.108505D+00 Symmetry=b2 - MO Center= -9.3D-25, 6.7D-17, -3.6D-17, r^2= 6.5D-01 + MO Center= 6.9D-25, 1.3D-15, 9.0D-17, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 -0.691950 1 He s 6 0.691950 2 He s 2 -0.161808 1 He s 7 0.161808 2 He s - + Vector 3 Occ=0.000000D+00 E=-1.545163D-01 Symmetry=b1 - MO Center= 7.3D-18, -1.7D-16, -9.5D-27, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -0.551445 2 He px 3 -0.551445 1 He px - - Vector 4 Occ=0.000000D+00 E=-1.545163D-01 Symmetry=a1 - MO Center= -8.9D-25, 0.0D+00, -6.8D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.551445 1 He pz 10 0.551445 2 He pz - - Vector 5 Occ=0.000000D+00 E=-3.626311D-02 Symmetry=a1 - MO Center= -2.6D-18, -8.7D-15, 3.9D-16, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -0.680763 2 He py 4 0.680763 1 He py - 2 0.636566 1 He s 7 0.636566 2 He s - 6 -0.279721 2 He s 1 -0.279721 1 He s - - Vector 6 Occ=0.000000D+00 E=-7.486792D-03 Symmetry=b2 - MO Center= 2.2D-32, 8.5D-15, -1.2D-15, r^2= 3.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.623679 2 He s 2 -1.623679 1 He s - 4 1.598831 1 He py 9 1.598831 2 He py - 1 -0.337021 1 He s 6 0.337021 2 He s - - Vector 7 Occ=0.000000D+00 E= 8.582153D-02 Symmetry=a2 - MO Center= 9.3D-25, -2.8D-33, 1.3D-32, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.185520 1 He px 8 -1.185520 2 He px - - Vector 8 Occ=0.000000D+00 E= 8.582153D-02 Symmetry=b2 - MO Center= -2.3D-33, 0.0D+00, 1.6D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 -1.185520 1 He pz 10 1.185520 2 He pz - - Vector 9 Occ=0.000000D+00 E= 1.997051D-01 Symmetry=a1 - MO Center= -4.6D-18, -6.4D-16, 2.7D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.685807 2 He s 1 -0.685807 1 He s - 9 0.528215 2 He py 4 -0.528215 1 He py - 7 0.478784 2 He s 2 0.478784 1 He s - - Vector 10 Occ=0.000000D+00 E= 6.349094D-01 Symmetry=b2 - MO Center= 9.6D-35, 4.4D-16, -4.2D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 6.294439 1 He s 7 -6.294439 2 He s - 4 -3.090455 1 He py 9 -3.090455 2 He py - 1 -0.700171 1 He s 6 0.700171 2 He s - - - DFT Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 1 Occ=1.000000D+00 E=-1.263241D+00 Symmetry=a1 - MO Center= -1.2D-19, 1.3D-15, 3.9D-17, r^2= 5.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 -0.571664 1 He s 6 -0.571664 2 He s - - Vector 2 Occ=0.000000D+00 E=-1.001057D+00 Symmetry=b2 - MO Center= 1.5D-19, -1.3D-15, 4.4D-17, r^2= 6.7D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -0.673834 2 He s 1 0.673834 1 He s - 2 0.236982 1 He s 7 -0.236982 2 He s - - Vector 3 Occ=0.000000D+00 E=-1.423050D-01 Symmetry=b1 - MO Center= 1.2D-19, -1.2D-38, 4.9D-52, r^2= 2.1D+00 + MO Center= -8.5D-18, 1.7D-36, 9.0D-50, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -0.551445 1 He px 8 -0.551445 2 He px - - Vector 4 Occ=0.000000D+00 E=-1.423050D-01 Symmetry=a1 - MO Center= -1.0D-64, 0.0D+00, 9.5D-16, r^2= 2.1D+00 + + Vector 4 Occ=0.000000D+00 E=-1.545163D-01 Symmetry=a1 + MO Center= 1.9D-63, 0.0D+00, -1.2D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -0.551445 1 He pz 10 -0.551445 2 He pz - - Vector 5 Occ=0.000000D+00 E= 1.341542D-04 Symmetry=a1 - MO Center= 8.5D-33, -1.9D-15, -5.1D-16, r^2= 3.1D+00 + + Vector 5 Occ=0.000000D+00 E=-3.626311D-02 Symmetry=a1 + MO Center= 1.5D-32, 4.2D-15, -1.5D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.704550 2 He py 4 -0.704550 1 He py - 2 -0.613197 1 He s 7 -0.613197 2 He s - 6 0.252539 2 He s 1 0.252539 1 He s - - Vector 6 Occ=0.000000D+00 E= 3.213524D-02 Symmetry=b2 - MO Center= -2.4D-17, 2.1D-15, 4.0D-15, r^2= 3.5D+00 + 4 -0.680763 1 He py 9 0.680763 2 He py + 7 -0.636566 2 He s 2 -0.636566 1 He s + 1 0.279721 1 He s 6 0.279721 2 He s + + Vector 6 Occ=0.000000D+00 E=-7.486792D-03 Symmetry=b2 + MO Center= -1.6D-32, -3.9D-15, 4.1D-16, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.699504 2 He s 2 -1.699504 1 He s - 4 1.634449 1 He py 9 1.634449 2 He py - 1 -0.341405 1 He s 6 0.341405 2 He s - - Vector 7 Occ=0.000000D+00 E= 1.105384D-01 Symmetry=a2 - MO Center= 2.4D-17, 7.7D-34, 1.9D-48, r^2= 2.9D+00 + 2 1.623679 1 He s 7 -1.623679 2 He s + 9 -1.598831 2 He py 4 -1.598831 1 He py + 6 -0.337021 2 He s 1 0.337021 1 He s + + Vector 7 Occ=0.000000D+00 E= 8.582153D-02 Symmetry=a2 + MO Center= -6.9D-25, -7.2D-35, -1.8D-50, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.185520 1 He px 8 -1.185520 2 He px - - Vector 8 Occ=0.000000D+00 E= 1.105384D-01 Symmetry=b2 - MO Center= 7.0D-62, 0.0D+00, -4.2D-15, r^2= 2.9D+00 + + Vector 8 Occ=0.000000D+00 E= 8.582153D-02 Symmetry=b2 + MO Center= 6.9D-64, 0.0D+00, -5.2D-16, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.185520 1 He pz 10 -1.185520 2 He pz - + + Vector 9 Occ=0.000000D+00 E= 1.997051D-01 Symmetry=a1 + MO Center= 4.1D-34, 8.5D-16, 1.1D-15, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.685807 1 He s 6 0.685807 2 He s + 4 0.528215 1 He py 9 -0.528215 2 He py + 2 -0.478784 1 He s 7 -0.478784 2 He s + + Vector 10 Occ=0.000000D+00 E= 6.349094D-01 Symmetry=b2 + MO Center= 5.7D-34, -2.2D-15, 1.8D-17, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 6.294439 1 He s 7 -6.294439 2 He s + 9 -3.090455 2 He py 4 -3.090455 1 He py + 6 0.700171 2 He s 1 -0.700171 1 He s + + + DFT Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 1 Occ=1.000000D+00 E=-1.263241D+00 Symmetry=a1 + MO Center= -2.8D-19, 1.0D-16, 9.7D-17, r^2= 5.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.571664 2 He s 1 0.571664 1 He s + + Vector 2 Occ=0.000000D+00 E=-1.001057D+00 Symmetry=b2 + MO Center= -8.3D-20, -1.7D-16, 4.7D-17, r^2= 6.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.673834 1 He s 6 -0.673834 2 He s + 7 -0.236982 2 He s 2 0.236982 1 He s + + Vector 3 Occ=0.000000D+00 E=-1.423050D-01 Symmetry=a1 + MO Center= 5.7D-56, 0.0D+00, 1.1D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.551445 1 He pz 10 -0.551445 2 He pz + + Vector 4 Occ=0.000000D+00 E=-1.423050D-01 Symmetry=b1 + MO Center= 2.8D-19, 2.1D-39, 2.9D-53, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 -0.551445 1 He px 8 -0.551445 2 He px + + Vector 5 Occ=0.000000D+00 E= 1.341542D-04 Symmetry=a1 + MO Center= -1.7D-36, -4.9D-33, -1.1D-16, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 -0.704550 1 He py 9 0.704550 2 He py + 7 -0.613197 2 He s 2 -0.613197 1 He s + 6 0.252539 2 He s 1 0.252539 1 He s + + Vector 6 Occ=0.000000D+00 E= 3.213524D-02 Symmetry=b2 + MO Center= 2.6D-32, 3.3D-16, 4.6D-15, r^2= 3.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.699504 1 He s 7 -1.699504 2 He s + 4 -1.634449 1 He py 9 -1.634449 2 He py + 6 -0.341405 2 He s 1 0.341405 1 He s + + Vector 7 Occ=0.000000D+00 E= 1.105384D-01 Symmetry=a2 + MO Center= 8.3D-20, 2.7D-35, 3.0D-49, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.185520 1 He px 8 -1.185520 2 He px + + Vector 8 Occ=0.000000D+00 E= 1.105384D-01 Symmetry=b2 + MO Center= -5.3D-62, 0.0D+00, -4.6D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -1.185520 1 He pz 10 1.185520 2 He pz + Vector 9 Occ=0.000000D+00 E= 2.361846D-01 Symmetry=a1 - MO Center= -1.7D-49, -4.2D-17, -4.8D-16, r^2= 1.3D+00 + MO Center= 7.7D-49, 7.3D-17, -1.1D-15, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 -0.718222 1 He s 6 -0.718222 2 He s - 7 0.504819 2 He s 2 0.504819 1 He s + 2 0.504819 1 He s 7 0.504819 2 He s 9 0.495515 2 He py 4 -0.495515 1 He py - + Vector 10 Occ=0.000000D+00 E= 6.805295D-01 Symmetry=b2 - MO Center= 6.4D-34, 2.2D-15, 1.1D-16, r^2= 2.5D+00 + MO Center= -9.3D-34, 2.2D-16, 2.5D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 6.272002 1 He s 7 -6.272002 2 He s - 4 -3.071676 1 He py 9 -3.071676 2 He py + 7 -6.272002 2 He s 2 6.272002 1 He s + 9 -3.071676 2 He py 4 -3.071676 1 He py 6 0.715547 2 He s 1 -0.715547 1 He s - + alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 - beta 1 2 3 4 5 6 7 8 9 10 + beta 1 2 4 3 5 6 7 8 9 10 overlap 0.999 1.000 1.000 1.000 0.999 1.000 1.000 1.000 0.998 1.000 @@ -4273,7 +4284,7 @@ XC TPSS03 Expectation value of S2: -------------------------- = 0.7513 (Exact = 0.7500) - + center of mass -------------- @@ -4284,36 +4295,36 @@ XC TPSS03 9.616695067604 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 0.000000000000 9.616695067604 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -2.000000 -1.000000 4.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - + 2 2 0 0 -0.951451 -0.602038 -0.349413 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 0.400599 -3.084870 -1.319755 4.805224 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -0.951451 -0.602038 -0.349413 0.000000 - + int_init: cando_txs set to always be F intd_init: cando_txs set to always be F - - + + NWChem DFT Gradient Module -------------------------- - - + + XC PKZB - - + + charge = 1.00 wavefunction = open shell @@ -4327,7 +4338,7 @@ XC TPSS03 x y z x y z 1 he 0.000000 1.096041 0.000000 0.000000 -0.020834 0.000000 2 he 0.000000 -1.096041 0.000000 0.000000 0.020834 0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- @@ -4336,13 +4347,7 @@ XC TPSS03 | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 0.2s wall: 0.4s - - - NWChem Input Module - ------------------- - - + Task times cpu: 0.2s wall: 0.2s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -4353,12 +4358,11 @@ XC TPSS03 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 2821 2821 1.96e+04 9371 4587 18 0 0 -number of processes/call 1.29e+00 1.20e+00 1.64e+00 1.50e+00 0.00e+00 -bytes total: 5.56e+06 2.29e+06 2.13e+06 2.16e+02 0.00e+00 0.00e+00 -bytes remote: 1.27e+06 7.31e+05 5.83e+05 7.20e+01 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 49600 bytes - +calls: 3467 3467 1.88e+04 9364 2598 0 0 1769 +number of processes/call 1.12e+00 1.17e+00 1.04e+00 0.00e+00 0.00e+00 +bytes total: 4.96e+06 2.40e+06 6.27e+05 0.00e+00 0.00e+00 1.42e+04 +bytes remote: 7.29e+05 7.53e+05 7.51e+04 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 50400 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -4374,43 +4378,40 @@ MA usage statistics: maximum total M-bytes 2 23 + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 5.1.1" (2008), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, D. Wang, E. Apra, T. L. Windus, J. Hammond, P. Nichols, - S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, - M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, - A. Vazquez-Mayagoitia, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, - L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, - J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman - K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, - D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening - M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, - R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, - S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, - G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 5.1.1" (2008), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - - Total times cpu: 1.9s wall: 5.0s + Total times cpu: 2.8s wall: 3.4s diff --git a/QA/tests/dft_li2freq/dft_li2freq.out b/QA/tests/dft_li2freq/dft_li2freq.out index 416c98bcde..524edc6aac 100644 --- a/QA/tests/dft_li2freq/dft_li2freq.out +++ b/QA/tests/dft_li2freq/dft_li2freq.out @@ -1,5 +1,5 @@ argument 1 = dft_li2freq.nw - + ============================== echo of input deck ============================== @@ -35,89 +35,53 @@ task dft freq - - - Northwest Computational Chemistry Package (NWChem) 5.1.1 - -------------------------------------------------------- - - + + + Northwest Computational Chemistry Package (NWChem) 6.0 + ------------------------------------------------------ + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999 - 2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC05-76RL01830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = curie - program = ../../../bin/LINUX64/nwchem - date = Thu Dec 11 10:17:28 2008 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:33:56 2010 - compiled = Thu_Dec_11_10:16:23_2008 - source = /home/niri/nwchem/nwchem-5.1.1 - nwchem branch = 5.1.1 + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev + nwchem branch = Development input = dft_li2freq.nw prefix = li2freq. - data base = ./li2freq.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/li2freq.db status = startup - nproc = 4 + nproc = 4 time left = -1s @@ -125,27 +89,27 @@ task dft freq Memory information ------------------ - heap = 13107201 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428802 doubles = 400.0 Mbytes - verify = yes - hardfail = no + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -156,23 +120,23 @@ task dft freq ------ auto-z ------ - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 li 3.0000 0.00000000 0.00000000 -1.38148000 2 li 3.0000 0.00000000 0.00000000 1.38148000 - + Atomic Mass ----------- - + li 7.016000 - + Effective nuclear repulsion energy (a.u.) 1.7237293486 @@ -181,38 +145,38 @@ task dft freq X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D4h Group number 28 Group order 16 No. of unique centers 1 - + Symmetry unique atoms - + 1 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 2.76296 - - + + XYZ format geometry ------------------- 2 geometry li 0.00000000 0.00000000 -1.38148000 li 0.00000000 0.00000000 1.38148000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -225,8 +189,8 @@ task dft freq - library name resolved from: environment - library file name is: + library name resolved from: .nwchemrc + library file name is: @@ -237,12 +201,12 @@ task dft freq * 6-311+G* on all atoms - - + + NWChem Geometry Optimization ---------------------------- - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -266,36 +230,36 @@ task dft freq Energy Minimization ------------------- - + Names of Z-matrix variables 1 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 li 3.0000 0.00000000 0.00000000 -1.38148000 2 li 3.0000 0.00000000 0.00000000 1.38148000 - + Atomic Mass ----------- - + li 7.016000 - + Effective nuclear repulsion energy (a.u.) 1.7237293486 @@ -304,23 +268,24 @@ task dft freq X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D4h Group number 28 Group order 16 No. of unique centers 1 - + Symmetry unique atoms - + 1 - + + NWChem DFT Module ----------------- - - + + Basis "ao basis" -> "ao basis" (cartesian) ----- li (Lithium) @@ -333,29 +298,29 @@ task dft freq 1 S 8.62639000E+00 0.280977 1 S 2.48332000E+00 0.658741 1 S 3.03179000E-01 0.118712 - + 2 S 4.86890000E+00 0.093329 2 S 8.56924000E-01 0.943045 2 S 2.43227000E-01 -0.002798 - + 3 P 4.86890000E+00 0.032766 3 P 8.56924000E-01 0.159792 3 P 2.43227000E-01 0.885667 - + 4 S 6.35070000E-02 1.000000 - + 5 P 6.35070000E-02 1.000000 - + 6 S 2.43683000E-02 1.000000 - + 7 P 2.43683000E-02 1.000000 - - 8 D 2.00000000E-01 1.000000 - - 9 S 7.40000000E-03 1.000000 - - 10 P 7.40000000E-03 1.000000 - + + 8 S 7.40000000E-03 1.000000 + + 9 P 7.40000000E-03 1.000000 + + 10 D 2.00000000E-01 1.000000 + Summary of "ao basis" -> "ao basis" (cartesian) @@ -366,7 +331,7 @@ task dft freq Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -384,13 +349,11 @@ task dft freq Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- mPW91 Exchange Functional 1.000 - WARNING: Sum of local correlation is 0.000000000000000E+000 - Sum of components do not equal unity. - + Grid Information ---------------- Grid used for XC integration: medium @@ -402,7 +365,7 @@ task dft freq Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -417,7 +380,7 @@ task dft freq dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -426,12 +389,12 @@ task dft freq XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -14.86401107 - + Non-variational initial energy ------------------------------ @@ -440,414 +403,406 @@ task dft freq 2-e energy = 6.311711 HOMO = -0.161183 LUMO = -0.022466 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 a2u 9 eg 10 eg 11 a1g 12 eu 13 eu - + Time after variat. SCF: 0.1 Time prior to 1st pass: 0.1 #quartets = 1.511D+04 #integrals = 1.160D+05 #direct = 0.0% #cached =100.0% - Integral file = ./li2freq.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/li2freq.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 32675 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./li2freq.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/li2freq.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 174259 + Max. records in memory = 3 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.94 12937209 - Stack Space remaining (MW): 13.11 13106853 + Heap Space remaining (MW): 16.21 16214009 + Stack Space remaining (MW): 16.38 16383653 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -14.8532902431 -1.66D+01 1.95D-02 2.28D-02 0.2 + d= 0,ls=0.0,diis 1 -14.8532902431 -1.66D+01 1.95D-02 2.28D-02 0.1 d= 0,ls=0.0,diis 2 -14.8557617794 -2.47D-03 1.56D-03 2.88D-04 0.2 d= 0,ls=0.0,diis 3 -14.8557452444 1.65D-05 9.59D-04 2.54D-04 0.2 d= 0,ls=0.0,diis 4 -14.8559672725 -2.22D-04 6.46D-05 1.97D-06 0.2 - d= 0,ls=0.0,diis 5 -14.8559680424 -7.70D-07 5.78D-06 3.37D-09 0.3 + d= 0,ls=0.0,diis 5 -14.8559680424 -7.70D-07 5.78D-06 3.37D-09 0.2 - Total DFT energy = -14.855968042437 - One electron energy = -22.991278386003 - Coulomb energy = 9.945223898771 + Total DFT energy = -14.855968042436 + One electron energy = -22.991278386001 + Coulomb energy = 9.945223898770 Exchange-Corr. energy = -3.533642903801 Nuclear repulsion energy = 1.723729348596 Numeric. integr. density = 6.000000164947 - Total iterative time = 0.2s + Total iterative time = 0.1s + - DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.847557D+00 Symmetry=a1g - MO Center= 0.0D+00, 0.0D+00, 2.0D-16, r^2= 2.0D+00 + MO Center= 0.0D+00, 0.0D+00, 1.7D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.436602 1 Li s 24 -0.436602 2 Li s - 25 -0.296556 2 Li s 2 -0.296556 1 Li s - + 24 0.436602 2 Li s 1 0.436602 1 Li s + 25 0.296556 2 Li s 2 0.296556 1 Li s + Vector 2 Occ=2.000000D+00 E=-1.847345D+00 Symmetry=a2u - MO Center= 0.0D+00, 0.0D+00, -3.0D-16, r^2= 2.0D+00 + MO Center= 0.0D+00, 0.0D+00, 1.4D-16, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.437637 1 Li s 24 0.437637 2 Li s - 2 -0.292405 1 Li s 25 0.292405 2 Li s - 20 -0.213352 1 Li s 43 0.213352 2 Li s - + 1 0.437637 1 Li s 24 -0.437637 2 Li s + 2 0.292405 1 Li s 25 -0.292405 2 Li s + 37 -0.213352 2 Li s 14 0.213352 1 Li s + Vector 3 Occ=2.000000D+00 E=-9.862976D-02 Symmetry=a1g - MO Center= 6.4D-19, 5.5D-19, 9.1D-16, r^2= 5.7D+00 + MO Center= 6.4D-17, 8.2D-17, 8.5D-15, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.326913 1 Li s 29 0.326913 2 Li s - 10 0.209653 1 Li s 33 0.209653 2 Li s - + 33 0.209653 2 Li s 10 0.209653 1 Li s + Vector 4 Occ=0.000000D+00 E=-5.232896D-02 Symmetry=a2u - MO Center= 9.5D-34, 1.3D-33, -2.5D-15, r^2= 1.3D+01 + MO Center= -1.9D-33, -3.2D-32, -7.5D-15, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -1.080007 1 Li s 43 1.080007 2 Li s + 37 1.080007 2 Li s 14 -1.080007 1 Li s 6 -0.298826 1 Li s 29 0.298826 2 Li s - 36 0.216211 2 Li pz 13 0.216211 1 Li pz - 23 -0.195956 1 Li pz 46 -0.195956 2 Li pz + 13 0.216211 1 Li pz 36 0.216211 2 Li pz + 17 -0.195956 1 Li pz 40 -0.195956 2 Li pz 10 -0.161569 1 Li s 33 0.161569 2 Li s - + Vector 5 Occ=0.000000D+00 E=-3.152799D-02 Symmetry=eu - MO Center= -1.7D-16, -1.4D-17, 8.0D-16, r^2= 1.3D+01 + MO Center= -6.1D-17, 1.8D-16, 1.7D-15, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.242282 1 Li px 30 -0.242282 2 Li px - 34 -0.225025 2 Li px 11 -0.225025 1 Li px - + 31 -0.242417 2 Li py 8 -0.242417 1 Li py + 12 -0.225151 1 Li py 35 -0.225151 2 Li py + Vector 6 Occ=0.000000D+00 E=-3.152799D-02 Symmetry=eu - MO Center= -1.6D-16, 4.9D-15, 4.6D-16, r^2= 1.3D+01 + MO Center= 7.3D-16, 2.9D-16, 7.8D-16, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.242282 1 Li py 31 -0.242282 2 Li py - 35 -0.225025 2 Li py 12 -0.225025 1 Li py - + 7 0.242417 1 Li px 30 0.242417 2 Li px + 11 0.225151 1 Li px 34 0.225151 2 Li px + Vector 7 Occ=0.000000D+00 E=-2.293856D-02 Symmetry=a1g - MO Center= -6.9D-18, 6.9D-19, 1.2D-15, r^2= 2.0D+01 + MO Center= 1.4D-17, -6.4D-17, -4.5D-14, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.305273 2 Li pz 13 -0.305273 1 Li pz - 43 0.273375 2 Li s 20 0.273375 1 Li s - 9 -0.247932 1 Li pz 32 0.247932 2 Li pz - 23 -0.183567 1 Li pz 46 0.183567 2 Li pz - + 36 -0.305273 2 Li pz 13 0.305273 1 Li pz + 14 -0.273375 1 Li s 37 -0.273375 2 Li s + 32 -0.247932 2 Li pz 9 0.247932 1 Li pz + 40 -0.183567 2 Li pz 17 0.183567 1 Li pz + Vector 8 Occ=0.000000D+00 E= 2.732557D-03 Symmetry=a1g - MO Center= 8.4D-16, -4.6D-15, -1.8D-13, r^2= 3.9D+01 + MO Center= -1.0D-15, -4.3D-16, 2.7D-14, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 -0.803148 1 Li s 33 -0.803148 2 Li s - 43 0.778159 2 Li s 20 0.778159 1 Li s - 46 -0.395787 2 Li pz 23 0.395787 1 Li pz - 36 -0.330605 2 Li pz 13 0.330605 1 Li pz - + 10 0.803148 1 Li s 33 0.803148 2 Li s + 14 -0.778159 1 Li s 37 -0.778159 2 Li s + 17 -0.395787 1 Li pz 40 0.395787 2 Li pz + 36 0.330605 2 Li pz 13 -0.330605 1 Li pz + Vector 9 Occ=0.000000D+00 E= 3.482675D-03 Symmetry=eg - MO Center= -1.6D-17, -9.0D-18, -9.3D-15, r^2= 4.2D+01 + MO Center= 5.3D-31, -1.0D-33, -8.9D-16, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.336740 1 Li px 44 -1.336740 2 Li px - 22 0.704742 1 Li py 45 -0.704742 2 Li py - 34 -0.415231 2 Li px 11 0.415231 1 Li px - 35 -0.218914 2 Li py 12 0.218914 1 Li py - + 15 1.511134 1 Li px 38 -1.511134 2 Li px + 11 0.469403 1 Li px 34 -0.469403 2 Li px + Vector 10 Occ=0.000000D+00 E= 3.482675D-03 Symmetry=eg - MO Center= -1.1D-18, 1.5D-18, -8.9D-16, r^2= 4.2D+01 + MO Center= 2.3D-18, -1.6D-17, 0.0D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.336740 1 Li py 45 1.336740 2 Li py - 44 -0.704742 2 Li px 21 0.704742 1 Li px - 35 0.415231 2 Li py 12 -0.415231 1 Li py - 11 0.218914 1 Li px 34 -0.218914 2 Li px - + 39 1.511134 2 Li py 16 -1.511134 1 Li py + 12 -0.469403 1 Li py 35 0.469403 2 Li py + Vector 11 Occ=0.000000D+00 E= 5.320782D-03 Symmetry=a2u - MO Center= 4.4D-18, 1.8D-18, 4.3D-13, r^2= 6.7D+01 + MO Center= -1.7D-18, 8.3D-18, 1.8D-13, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -10.926305 1 Li s 43 10.926305 2 Li s - 23 -3.162495 1 Li pz 46 -3.162495 2 Li pz - 33 0.688414 2 Li s 10 -0.688414 1 Li s - 29 0.166045 2 Li s 6 -0.166045 1 Li s - + 37 -10.926306 2 Li s 14 10.926306 1 Li s + 40 3.162495 2 Li pz 17 3.162495 1 Li pz + 10 0.688414 1 Li s 33 -0.688414 2 Li s + 6 0.166045 1 Li s 29 -0.166045 2 Li s + Vector 12 Occ=0.000000D+00 E= 9.078698D-03 Symmetry=eu - MO Center= -7.0D-18, -2.0D-17, 1.7D-14, r^2= 5.4D+01 + MO Center= 5.6D-16, -1.6D-16, -1.0D-15, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -0.573298 2 Li py 22 -0.573298 1 Li py - 12 0.263572 1 Li py 35 0.263572 2 Li py - 44 -0.223134 2 Li px 21 -0.223134 1 Li px - + 15 0.599272 1 Li px 38 0.599272 2 Li px + 34 -0.275514 2 Li px 11 -0.275514 1 Li px + Vector 13 Occ=0.000000D+00 E= 9.078698D-03 Symmetry=eu - MO Center= -1.4D-17, 4.8D-18, -5.3D-15, r^2= 5.4D+01 + MO Center= -1.7D-17, 1.2D-16, -2.9D-15, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.573298 1 Li px 44 0.573298 2 Li px - 11 -0.263572 1 Li px 34 -0.263572 2 Li px - 22 -0.223134 1 Li py 45 -0.223134 2 Li py - + 16 0.599272 1 Li py 39 0.599272 2 Li py + 12 -0.275514 1 Li py 35 -0.275514 2 Li py + Vector 14 Occ=0.000000D+00 E= 1.357391D-02 Symmetry=a1g - MO Center= -2.1D-17, 1.7D-17, 2.7D-15, r^2= 7.0D+01 + MO Center= -3.1D-16, -1.5D-17, -1.6D-13, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 1.737476 2 Li pz 23 -1.737476 1 Li pz - 20 0.311869 1 Li s 43 0.311869 2 Li s - 9 0.163281 1 Li pz 32 -0.163281 2 Li pz - + 17 1.737476 1 Li pz 40 -1.737476 2 Li pz + 37 -0.311869 2 Li s 14 -0.311869 1 Li s + 9 -0.163281 1 Li pz 32 0.163281 2 Li pz + Vector 15 Occ=0.000000D+00 E= 2.536914D-02 Symmetry=a2u - MO Center= 1.9D-18, 7.5D-19, 6.3D-13, r^2= 8.0D+01 + MO Center= 2.0D-20, 9.4D-18, 1.2D-13, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -63.760100 1 Li s 43 63.760100 2 Li s - 23 -14.541604 1 Li pz 46 -14.541604 2 Li pz - 13 -0.833465 1 Li pz 36 -0.833465 2 Li pz - 33 0.359248 2 Li s 10 -0.359248 1 Li s - + 37 63.760100 2 Li s 14 -63.760100 1 Li s + 17 -14.541604 1 Li pz 40 -14.541604 2 Li pz + 36 -0.833465 2 Li pz 13 -0.833465 1 Li pz + 10 -0.359248 1 Li s 33 0.359248 2 Li s + Vector 16 Occ=0.000000D+00 E= 3.061121D-02 Symmetry=eg - MO Center= 3.7D-31, 5.2D-31, -4.4D-15, r^2= 5.0D+01 + MO Center= 3.7D-20, -1.9D-21, -8.9D-16, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -2.072098 1 Li py 45 2.072098 2 Li py - 12 1.030240 1 Li py 35 -1.030240 2 Li py - 44 0.710486 2 Li px 21 -0.710486 1 Li px - 11 0.353251 1 Li px 34 -0.353251 2 Li px - 8 0.181819 1 Li py 31 -0.181819 2 Li py - + 15 -2.187524 1 Li px 38 2.187524 2 Li px + 34 -1.087630 2 Li px 11 1.087630 1 Li px + 7 0.191947 1 Li px 30 -0.191947 2 Li px + Vector 17 Occ=0.000000D+00 E= 3.061121D-02 Symmetry=eg - MO Center= 2.4D-32, -4.0D-32, 4.5D-15, r^2= 5.0D+01 + MO Center= -2.0D-17, -1.4D-17, 2.7D-15, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 2.072098 2 Li px 21 -2.072098 1 Li px - 34 -1.030240 2 Li px 11 1.030240 1 Li px - 45 -0.710486 2 Li py 22 0.710486 1 Li py - 35 0.353251 2 Li py 12 -0.353251 1 Li py - 30 -0.181819 2 Li px 7 0.181819 1 Li px - + 39 -2.187524 2 Li py 16 2.187524 1 Li py + 35 1.087630 2 Li py 12 -1.087630 1 Li py + 8 -0.191947 1 Li py 31 0.191947 2 Li py + Vector 18 Occ=0.000000D+00 E= 5.522723D-02 Symmetry=a2u - MO Center= 9.7D-18, 3.9D-18, 1.9D-14, r^2= 4.1D+01 + MO Center= 7.9D-19, 1.7D-17, 1.7D-14, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 -9.037763 1 Li s 33 9.037763 2 Li s - 20 7.780089 1 Li s 43 -7.780089 2 Li s - 13 -4.842686 1 Li pz 36 -4.842686 2 Li pz - 23 2.333253 1 Li pz 46 2.333253 2 Li pz - 9 0.221077 1 Li pz 32 0.221077 2 Li pz - + 33 -9.037763 2 Li s 10 9.037763 1 Li s + 37 7.780089 2 Li s 14 -7.780089 1 Li s + 13 4.842686 1 Li pz 36 4.842686 2 Li pz + 40 -2.333253 2 Li pz 17 -2.333253 1 Li pz + 32 -0.221077 2 Li pz 9 -0.221077 1 Li pz + Vector 19 Occ=0.000000D+00 E= 7.556831D-02 Symmetry=a1g - MO Center= -1.6D-18, -1.2D-17, -1.1D-14, r^2= 3.4D+01 + MO Center= -3.5D-16, -2.5D-16, 7.0D-14, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.567393 1 Li pz 36 -1.567393 2 Li pz - 23 -1.240157 1 Li pz 46 1.240157 2 Li pz + 36 -1.567393 2 Li pz 13 1.567393 1 Li pz + 40 1.240157 2 Li pz 17 -1.240157 1 Li pz 9 -0.641326 1 Li pz 32 0.641326 2 Li pz - 6 -0.474526 1 Li s 29 -0.474526 2 Li s - 10 0.246669 1 Li s 33 0.246669 2 Li s - + 29 -0.474526 2 Li s 6 -0.474526 1 Li s + 33 0.246669 2 Li s 10 0.246669 1 Li s + Vector 20 Occ=0.000000D+00 E= 8.504091D-02 Symmetry=eu - MO Center= -3.2D-17, -4.7D-17, 1.4D-16, r^2= 2.8D+01 + MO Center= 1.4D-15, -5.8D-15, -7.0D-15, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.935111 1 Li py 35 -0.935111 2 Li py - 8 0.705230 1 Li py 31 0.705230 2 Li py - 34 0.663741 2 Li px 11 0.663741 1 Li px - 30 -0.500572 2 Li px 7 -0.500572 1 Li px - 22 0.368438 1 Li py 45 0.368438 2 Li py - + 12 -1.119814 1 Li py 35 -1.119814 2 Li py + 8 0.844527 1 Li py 31 0.844527 2 Li py + 16 0.441211 1 Li py 39 0.441211 2 Li py + 11 0.246986 1 Li px 34 0.246986 2 Li px + 7 -0.186269 1 Li px 30 -0.186269 2 Li px + Vector 21 Occ=0.000000D+00 E= 8.504091D-02 Symmetry=eu - MO Center= -3.0D-16, -1.5D-16, 1.8D-15, r^2= 2.8D+01 + MO Center= -7.2D-15, -1.6D-15, -4.5D-15, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.935111 2 Li px 11 0.935111 1 Li px - 30 -0.705230 2 Li px 7 -0.705230 1 Li px - 12 0.663741 1 Li py 35 0.663741 2 Li py - 8 -0.500572 1 Li py 31 -0.500572 2 Li py - 44 -0.368438 2 Li px 21 -0.368438 1 Li px - + 11 -1.119814 1 Li px 34 -1.119814 2 Li px + 7 0.844527 1 Li px 30 0.844527 2 Li px + 15 0.441211 1 Li px 38 0.441211 2 Li px + 35 -0.246986 2 Li py 12 -0.246986 1 Li py + 31 0.186269 2 Li py 8 0.186269 1 Li py + Vector 22 Occ=0.000000D+00 E= 8.839383D-02 Symmetry=a1g - MO Center= 1.2D-17, -5.9D-17, -1.7D-13, r^2= 2.5D+01 + MO Center= 6.0D-15, 7.6D-15, 9.9D-15, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.138821 1 Li s 33 2.138821 2 Li s - 6 -1.877244 1 Li s 29 -1.877244 2 Li s - 20 -0.697005 1 Li s 43 -0.697005 2 Li s - 9 0.371621 1 Li pz 32 -0.371621 2 Li pz - 36 0.314346 2 Li pz 13 -0.314346 1 Li pz - + 10 -2.138821 1 Li s 33 -2.138821 2 Li s + 6 1.877244 1 Li s 29 1.877244 2 Li s + 14 0.697005 1 Li s 37 0.697005 2 Li s + 32 0.371621 2 Li pz 9 -0.371621 1 Li pz + 36 -0.314346 2 Li pz 13 0.314346 1 Li pz + Vector 23 Occ=0.000000D+00 E= 1.085242D-01 Symmetry=eg - MO Center= -2.2D-16, 3.9D-16, -4.8D-15, r^2= 2.4D+01 + MO Center= 6.7D-17, 1.8D-16, 4.0D-15, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -1.852753 1 Li px 34 1.852753 2 Li px - 21 1.198357 1 Li px 44 -1.198357 2 Li px - 7 1.062131 1 Li px 30 -1.062131 2 Li px - 35 -0.812865 2 Li py 12 0.812865 1 Li py - 45 0.525760 2 Li py 22 -0.525760 1 Li py - + 34 -1.977719 2 Li px 11 1.977719 1 Li px + 38 1.279185 2 Li px 15 -1.279185 1 Li px + 30 1.133771 2 Li px 7 -1.133771 1 Li px + 35 -0.426699 2 Li py 12 0.426699 1 Li py + 39 0.275988 2 Li py 16 -0.275988 1 Li py + Vector 24 Occ=0.000000D+00 E= 1.085242D-01 Symmetry=eg - MO Center= 3.9D-17, 2.4D-17, 3.2D-15, r^2= 2.4D+01 + MO Center= -1.4D-16, 1.4D-16, 8.4D-15, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -1.852753 2 Li py 12 1.852753 1 Li py - 45 1.198357 2 Li py 22 -1.198357 1 Li py - 31 1.062131 2 Li py 8 -1.062131 1 Li py - 11 0.812865 1 Li px 34 -0.812865 2 Li px - 21 -0.525760 1 Li px 44 0.525760 2 Li px - + 35 1.977719 2 Li py 12 -1.977719 1 Li py + 39 -1.279185 2 Li py 16 1.279185 1 Li py + 31 -1.133771 2 Li py 8 1.133771 1 Li py + 34 -0.426699 2 Li px 11 0.426699 1 Li px + 38 0.275988 2 Li px 15 -0.275988 1 Li px + Vector 25 Occ=0.000000D+00 E= 1.109996D-01 Symmetry=a2u - MO Center= 4.3D-17, 2.9D-16, -2.0D-13, r^2= 2.8D+01 + MO Center= -2.6D-17, -2.4D-16, 1.3D-15, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 31.597160 2 Li s 20 -31.597160 1 Li s - 33 -7.996910 2 Li s 10 7.996910 1 Li s - 23 -6.925805 1 Li pz 46 -6.925805 2 Li pz + 14 -31.597159 1 Li s 37 31.597159 2 Li s + 10 7.996910 1 Li s 33 -7.996910 2 Li s + 17 -6.925805 1 Li pz 40 -6.925805 2 Li pz 13 1.735956 1 Li pz 36 1.735956 2 Li pz 6 -1.357327 1 Li s 29 1.357327 2 Li s - + Vector 26 Occ=0.000000D+00 E= 1.878316D-01 Symmetry=a2u - MO Center= 4.1D-16, -4.3D-16, -7.3D-15, r^2= 1.4D+01 + MO Center= -5.5D-19, -1.4D-18, -1.5D-14, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 7.637326 2 Li s 10 -7.637326 1 Li s - 43 -7.636111 2 Li s 20 7.636111 1 Li s + 37 -7.636111 2 Li s 14 7.636111 1 Li s 13 -3.603716 1 Li pz 36 -3.603716 2 Li pz - 6 2.632726 1 Li s 29 -2.632726 2 Li s - 46 1.929245 2 Li pz 23 1.929245 1 Li pz - + 29 -2.632726 2 Li s 6 2.632726 1 Li s + 17 1.929245 1 Li pz 40 1.929245 2 Li pz + Vector 27 Occ=0.000000D+00 E= 3.803871D-01 Symmetry=a1g - MO Center= -8.7D-18, 7.2D-18, 7.9D-15, r^2= 9.3D+00 + MO Center= 8.5D-17, -9.7D-17, -8.8D-15, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.972813 1 Li pz 32 -0.972813 2 Li pz - 13 -0.906902 1 Li pz 36 0.906902 2 Li pz - 28 0.683011 2 Li pz 5 -0.683011 1 Li pz - 46 -0.434847 2 Li pz 23 0.434847 1 Li pz - 19 -0.393346 1 Li dzz 42 -0.393346 2 Li dzz - + 32 0.972813 2 Li pz 9 -0.972813 1 Li pz + 13 0.906902 1 Li pz 36 -0.906902 2 Li pz + 5 0.683011 1 Li pz 28 -0.683011 2 Li pz + 17 -0.434847 1 Li pz 40 0.434847 2 Li pz + 46 0.393346 2 Li dzz 23 0.393346 1 Li dzz + Vector 28 Occ=0.000000D+00 E= 3.873913D-01 Symmetry=eu - MO Center= 3.0D-16, -3.6D-16, 1.4D-15, r^2= 4.7D+00 + MO Center= -5.6D-17, 1.7D-16, 2.2D-16, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.087432 1 Li dyz 41 -1.087432 2 Li dyz - 31 -0.198934 2 Li py 8 -0.198934 1 Li py - + 45 1.040741 2 Li dyz 22 -1.040741 1 Li dyz + 20 0.342331 1 Li dxz 43 -0.342331 2 Li dxz + 31 0.190393 2 Li py 8 0.190393 1 Li py + Vector 29 Occ=0.000000D+00 E= 3.873913D-01 Symmetry=eu - MO Center= -4.5D-16, -2.5D-16, -2.1D-15, r^2= 4.7D+00 + MO Center= 5.3D-16, -8.0D-17, 4.4D-16, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -1.087432 1 Li dxz 39 1.087432 2 Li dxz - 7 0.198934 1 Li px 30 0.198934 2 Li px - + 43 -1.040741 2 Li dxz 20 1.040741 1 Li dxz + 22 0.342331 1 Li dyz 45 -0.342331 2 Li dyz + 30 -0.190393 2 Li px 7 -0.190393 1 Li px + Vector 30 Occ=0.000000D+00 E= 4.130313D-01 Symmetry=a2u - MO Center= -1.6D-18, -3.5D-19, 1.1D-14, r^2= 1.0D+01 + MO Center= 1.7D-16, -4.0D-17, 1.3D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 7.481189 1 Li s 43 -7.481189 2 Li s - 9 -2.071021 1 Li pz 32 -2.071021 2 Li pz - 23 1.509051 1 Li pz 46 1.509051 2 Li pz - 13 1.090234 1 Li pz 36 1.090234 2 Li pz - 28 0.824361 2 Li pz 5 0.824361 1 Li pz - + 37 7.481189 2 Li s 14 -7.481189 1 Li s + 32 2.071021 2 Li pz 9 2.071021 1 Li pz + 17 -1.509051 1 Li pz 40 -1.509051 2 Li pz + 36 -1.090234 2 Li pz 13 -1.090234 1 Li pz + 28 -0.824361 2 Li pz 5 -0.824361 1 Li pz + Vector 31 Occ=0.000000D+00 E= 4.202602D-01 Symmetry=b2g - MO Center= -3.2D-16, 2.6D-16, 7.9D-30, r^2= 4.2D+00 + MO Center= 2.6D-16, -2.5D-16, 1.8D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.186519 1 Li dxy 38 1.186519 2 Li dxy - + 42 1.186519 2 Li dxy 19 1.186519 1 Li dxy + Vector 32 Occ=0.000000D+00 E= 4.202602D-01 Symmetry=b1g - MO Center= 3.3D-16, 3.5D-16, 2.8D-16, r^2= 4.2D+00 + MO Center= -3.5D-16, 1.3D-16, -2.2D-16, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.593259 2 Li dyy 17 0.593259 1 Li dyy - 37 -0.593259 2 Li dxx 14 -0.593259 1 Li dxx - + 21 0.593259 1 Li dyy 44 0.593259 2 Li dyy + 18 -0.593259 1 Li dxx 41 -0.593259 2 Li dxx + Vector 33 Occ=0.000000D+00 E= 4.351792D-01 Symmetry=eu - MO Center= 1.0D-16, 9.2D-17, 5.5D-14, r^2= 7.6D+00 + MO Center= -6.6D-16, -7.5D-16, -5.9D-14, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.736535 1 Li px 30 0.736535 2 Li px - 31 0.682998 2 Li py 8 0.682998 1 Li py - 3 -0.664293 1 Li px 26 -0.664293 2 Li px - 27 -0.616007 2 Li py 4 -0.616007 1 Li py - 11 -0.442477 1 Li px 34 -0.442477 2 Li px - + 8 -0.771764 1 Li py 31 -0.771764 2 Li py + 4 0.696067 1 Li py 27 0.696067 2 Li py + 7 -0.642923 1 Li px 30 -0.642923 2 Li px + 3 0.579863 1 Li px 26 0.579863 2 Li px + 12 0.463641 1 Li py 35 0.463641 2 Li py + Vector 34 Occ=0.000000D+00 E= 4.351792D-01 Symmetry=eu - MO Center= 2.2D-18, -2.4D-18, -1.6D-16, r^2= 7.6D+00 + MO Center= -1.8D-16, 2.0D-16, 1.8D-17, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.736535 1 Li py 31 -0.736535 2 Li py - 7 0.682998 1 Li px 30 0.682998 2 Li px - 27 0.664293 2 Li py 4 0.664293 1 Li py - 26 -0.616007 2 Li px 3 -0.616007 1 Li px - 12 0.442477 1 Li py 35 0.442477 2 Li py - + 7 0.771764 1 Li px 30 0.771764 2 Li px + 26 -0.696067 2 Li px 3 -0.696067 1 Li px + 8 -0.642923 1 Li py 31 -0.642923 2 Li py + 4 0.579863 1 Li py 27 0.579863 2 Li py + 11 -0.463641 1 Li px 34 -0.463641 2 Li px + Vector 35 Occ=0.000000D+00 E= 4.372672D-01 Symmetry=eg - MO Center= 7.2D-17, 5.7D-18, 2.1D-14, r^2= 8.3D+00 + MO Center= -1.5D-16, -2.8D-17, -9.3D-15, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 -1.292622 2 Li px 7 1.292622 1 Li px - 34 1.084582 2 Li px 11 -1.084582 1 Li px - 26 0.888514 2 Li px 3 -0.888514 1 Li px - 44 -0.521077 2 Li px 21 0.521077 1 Li px - 31 -0.220982 2 Li py 8 0.220982 1 Li py - + 8 1.292246 1 Li py 31 -1.292246 2 Li py + 12 -1.084267 1 Li py 35 1.084267 2 Li py + 4 -0.888256 1 Li py 27 0.888256 2 Li py + 16 0.520926 1 Li py 39 -0.520926 2 Li py + 30 0.223166 2 Li px 7 -0.223166 1 Li px + Vector 36 Occ=0.000000D+00 E= 4.372672D-01 Symmetry=eg - MO Center= 4.3D-17, 4.5D-17, -7.7D-14, r^2= 8.3D+00 + MO Center= -1.4D-17, -2.4D-18, 6.8D-14, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.292622 1 Li py 31 1.292622 2 Li py - 12 1.084582 1 Li py 35 -1.084582 2 Li py - 4 0.888514 1 Li py 27 -0.888514 2 Li py - 22 -0.521077 1 Li py 45 0.521077 2 Li py - 30 -0.220982 2 Li px 7 0.220982 1 Li px - + 30 -1.292246 2 Li px 7 1.292246 1 Li px + 34 1.084267 2 Li px 11 -1.084267 1 Li px + 26 0.888256 2 Li px 3 -0.888256 1 Li px + 38 -0.520926 2 Li px 15 0.520926 1 Li px + 31 -0.223166 2 Li py 8 0.223166 1 Li py + Vector 37 Occ=0.000000D+00 E= 4.867629D-01 Symmetry=b1u - MO Center= -7.4D-16, -1.1D-15, 1.6D-29, r^2= 4.5D+00 + MO Center= 2.1D-16, -5.3D-17, -1.6D-15, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.266921 1 Li dxy 38 -1.266921 2 Li dxy - + 19 -1.266921 1 Li dxy 42 1.266921 2 Li dxy + Vector 38 Occ=0.000000D+00 E= 4.867630D-01 Symmetry=b2u - MO Center= 3.6D-16, 2.8D-16, 1.1D-16, r^2= 4.5D+00 + MO Center= -1.3D-16, 2.2D-16, -1.7D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.633460 1 Li dyy 40 -0.633460 2 Li dyy - 37 0.633460 2 Li dxx 14 -0.633460 1 Li dxx - + 44 -0.633460 2 Li dyy 21 0.633460 1 Li dyy + 18 -0.633460 1 Li dxx 41 0.633460 2 Li dxx + Vector 39 Occ=0.000000D+00 E= 5.675000D-01 Symmetry=a1g - MO Center= 1.3D-17, -2.0D-17, -3.8D-15, r^2= 6.9D+00 + MO Center= -5.6D-17, -7.0D-17, -8.5D-15, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 29 1.288910 2 Li s 6 1.288910 1 Li s 33 -0.805839 2 Li s 10 -0.805839 1 Li s - 19 -0.798540 1 Li dzz 42 -0.798540 2 Li dzz - 32 0.682459 2 Li pz 9 -0.682459 1 Li pz + 23 -0.798540 1 Li dzz 46 -0.798540 2 Li dzz + 9 -0.682459 1 Li pz 32 0.682459 2 Li pz 5 0.661935 1 Li pz 28 -0.661935 2 Li pz - + center of mass -------------- @@ -855,37 +810,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 95.632707489389 0.000000000000 0.000000000000 - 0.000000000000 95.632707489389 0.000000000000 + 95.632707489390 0.000000000000 0.000000000000 + 0.000000000000 95.632707489390 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -3.000000 -3.000000 6.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - + 2 2 0 0 -12.453445 -6.226722 -6.226722 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -12.453445 -6.226722 -6.226722 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -3.744227 -22.318103 -22.318103 40.891979 - + Parallel integral file used 4 records with 0 large values - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -899,18 +854,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 x y z x y z 1 li 0.000000 0.000000 -2.610619 0.000000 0.000000 0.000910 2 li 0.000000 0.000000 2.610619 0.000000 0.000000 -0.000910 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.11 | ---------------------------------------- | WALL | 0.00 | 0.11 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -14.85596804 0.0D+00 0.00091 0.00091 0.00000 0.00000 0.9 +@ 0 -14.85596804 0.0D+00 0.00091 0.00091 0.00000 0.00000 0.5 ok ok @@ -919,17 +874,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 2.76296 -0.00091 - + + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -947,13 +903,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- mPW91 Exchange Functional 1.000 - WARNING: Sum of local correlation is 0.000000000000000E+000 - Sum of components do not equal unity. - + Grid Information ---------------- Grid used for XC integration: medium @@ -965,7 +919,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -980,7 +934,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -994,409 +948,409 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 a1g 9 eg 10 eg 11 a2u 12 eu 13 eu - - Time after variat. SCF: 0.5 - Time prior to 1st pass: 0.5 + + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 #quartets = 1.511D+04 #integrals = 1.160D+05 #direct = 0.0% #cached =100.0% - Integral file = ./li2freq.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/li2freq.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 32675 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./li2freq.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/li2freq.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 174259 + Max. records in memory = 3 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.94 12937209 - Stack Space remaining (MW): 13.11 13106853 + Heap Space remaining (MW): 16.21 16214009 + Stack Space remaining (MW): 16.38 16383653 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -14.8559720176 -1.66D+01 5.08D-05 1.91D-07 0.6 - d= 0,ls=0.0,diis 2 -14.8559720398 -2.22D-08 1.17D-05 1.59D-08 0.6 - d= 0,ls=0.0,diis 3 -14.8559720446 -4.81D-09 5.62D-06 9.19D-09 0.6 + d= 0,ls=0.0,diis 1 -14.8559720176 -1.66D+01 5.08D-05 1.91D-07 0.5 + d= 0,ls=0.0,diis 2 -14.8559720398 -2.22D-08 1.17D-05 1.59D-08 0.5 + d= 0,ls=0.0,diis 3 -14.8559720447 -4.81D-09 5.62D-06 9.19D-09 0.5 - Total DFT energy = -14.855972044650 - One electron energy = -22.988503950819 - Coulomb energy = 9.943905441314 + Total DFT energy = -14.855972044651 + One electron energy = -22.988503950821 + Coulomb energy = 9.943905441316 Exchange-Corr. energy = -3.533600964668 Nuclear repulsion energy = 1.722227429523 Numeric. integr. density = 6.000000156909 - Total iterative time = 0.2s + Total iterative time = 0.1s + - DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.847597D+00 Symmetry=a1g - MO Center= 0.0D+00, 0.0D+00, 1.7D-16, r^2= 2.0D+00 + MO Center= -2.8D-17, 1.3D-17, 3.0D-12, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -0.436604 2 Li s 1 -0.436604 1 Li s - 2 -0.296560 1 Li s 25 -0.296560 2 Li s - + 24 0.436604 2 Li s 1 0.436604 1 Li s + 25 0.296560 2 Li s 2 0.296560 1 Li s + Vector 2 Occ=2.000000D+00 E=-1.847388D+00 Symmetry=a2u - MO Center= 0.0D+00, 0.0D+00, -3.7D-16, r^2= 2.0D+00 + MO Center= -5.0D-20, -4.6D-20, -3.0D-12, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 -0.437637 1 Li s 24 0.437637 2 Li s 2 -0.292407 1 Li s 25 0.292407 2 Li s - 43 0.212848 2 Li s 20 -0.212848 1 Li s - + 14 -0.212848 1 Li s 37 0.212848 2 Li s + Vector 3 Occ=2.000000D+00 E=-9.861496D-02 Symmetry=a1g - MO Center= 1.3D-17, 9.1D-18, -1.2D-15, r^2= 5.7D+00 + MO Center= 1.3D-16, 2.6D-17, 8.3D-17, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.326995 1 Li s 29 0.326995 2 Li s - 10 0.209707 1 Li s 33 0.209707 2 Li s - + 33 0.209707 2 Li s 10 0.209707 1 Li s + Vector 4 Occ=0.000000D+00 E=-5.236235D-02 Symmetry=a2u - MO Center= -6.0D-33, -4.1D-33, 1.0D-15, r^2= 1.3D+01 + MO Center= 3.1D-18, 7.7D-18, 3.1D-15, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.076808 1 Li s 43 -1.076808 2 Li s - 29 -0.298963 2 Li s 6 0.298963 1 Li s - 36 -0.215848 2 Li pz 13 -0.215848 1 Li pz - 46 0.195482 2 Li pz 23 0.195482 1 Li pz - 33 -0.162260 2 Li s 10 0.162260 1 Li s - + 37 1.076808 2 Li s 14 -1.076808 1 Li s + 6 -0.298963 1 Li s 29 0.298963 2 Li s + 36 0.215848 2 Li pz 13 0.215848 1 Li pz + 17 -0.195482 1 Li pz 40 -0.195482 2 Li pz + 33 0.162260 2 Li s 10 -0.162260 1 Li s + Vector 5 Occ=0.000000D+00 E=-3.151380D-02 Symmetry=eu - MO Center= -3.2D-16, 5.1D-16, 6.4D-16, r^2= 1.3D+01 + MO Center= 4.8D-16, -3.1D-17, 1.3D-15, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.235591 1 Li py 31 -0.235591 2 Li py - 35 -0.218908 2 Li py 12 -0.218908 1 Li py - + 30 -0.242058 2 Li px 7 -0.242058 1 Li px + 11 -0.224916 1 Li px 34 -0.224916 2 Li px + Vector 6 Occ=0.000000D+00 E=-3.151380D-02 Symmetry=eu - MO Center= -1.0D-17, 3.4D-17, -1.1D-15, r^2= 1.3D+01 + MO Center= -8.5D-20, -1.6D-18, -2.8D-17, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.235591 1 Li px 30 -0.235591 2 Li px - 34 -0.218908 2 Li px 11 -0.218908 1 Li px - + 8 -0.242058 1 Li py 31 -0.242058 2 Li py + 12 -0.224916 1 Li py 35 -0.224916 2 Li py + Vector 7 Occ=0.000000D+00 E=-2.295545D-02 Symmetry=a1g - MO Center= -4.1D-17, -1.4D-16, 1.8D-14, r^2= 2.0D+01 + MO Center= -8.4D-16, 1.8D-16, -2.5D-14, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.305214 2 Li pz 13 -0.305214 1 Li pz - 20 0.273100 1 Li s 43 0.273100 2 Li s - 9 -0.248011 1 Li pz 32 0.248011 2 Li pz - 46 0.183500 2 Li pz 23 -0.183500 1 Li pz - + 13 -0.305214 1 Li pz 36 0.305214 2 Li pz + 37 0.273100 2 Li s 14 0.273100 1 Li s + 32 0.248011 2 Li pz 9 -0.248011 1 Li pz + 17 -0.183500 1 Li pz 40 0.183500 2 Li pz + Vector 8 Occ=0.000000D+00 E= 2.718386D-03 Symmetry=a1g - MO Center= 6.2D-18, -3.0D-16, -1.1D-13, r^2= 3.9D+01 + MO Center= 1.1D-16, -5.9D-18, -4.1D-16, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.802991 1 Li s 33 0.802991 2 Li s - 43 -0.778415 2 Li s 20 -0.778415 1 Li s - 46 0.394724 2 Li pz 23 -0.394724 1 Li pz - 36 0.330050 2 Li pz 13 -0.330050 1 Li pz - + 33 0.802991 2 Li s 10 0.802991 1 Li s + 14 -0.778415 1 Li s 37 -0.778415 2 Li s + 17 -0.394724 1 Li pz 40 0.394724 2 Li pz + 13 -0.330050 1 Li pz 36 0.330050 2 Li pz + Vector 9 Occ=0.000000D+00 E= 3.463259D-03 Symmetry=eg - MO Center= 5.3D-32, 3.4D-32, 4.4D-16, r^2= 4.2D+01 + MO Center= 4.0D-18, 2.4D-18, 0.0D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.284822 1 Li px 44 -1.284822 2 Li px - 22 0.791416 1 Li py 45 -0.791416 2 Li py - 34 -0.399564 2 Li px 11 0.399564 1 Li px - 12 0.246121 1 Li py 35 -0.246121 2 Li py - + 15 1.291296 1 Li px 38 -1.291296 2 Li px + 16 0.780808 1 Li py 39 -0.780808 2 Li py + 11 0.401577 1 Li px 34 -0.401577 2 Li px + 12 0.242822 1 Li py 35 -0.242822 2 Li py + Vector 10 Occ=0.000000D+00 E= 3.463259D-03 Symmetry=eg - MO Center= -1.3D-31, 2.1D-31, 8.9D-16, r^2= 4.2D+01 + MO Center= 1.1D-18, -1.9D-18, 8.9D-16, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -1.284822 2 Li py 22 1.284822 1 Li py - 44 0.791416 2 Li px 21 -0.791416 1 Li px - 12 0.399564 1 Li py 35 -0.399564 2 Li py - 34 0.246121 2 Li px 11 -0.246121 1 Li px - + 16 -1.291296 1 Li py 39 1.291296 2 Li py + 38 -0.780808 2 Li px 15 0.780808 1 Li px + 12 -0.401577 1 Li py 35 0.401577 2 Li py + 11 0.242822 1 Li px 34 -0.242822 2 Li px + Vector 11 Occ=0.000000D+00 E= 5.310599D-03 Symmetry=a2u - MO Center= 7.2D-18, -3.1D-18, 4.2D-13, r^2= 6.7D+01 + MO Center= 3.2D-16, -2.7D-16, 2.0D-13, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 10.882298 1 Li s 43 -10.882298 2 Li s - 46 3.154734 2 Li pz 23 3.154734 1 Li pz - 33 -0.688310 2 Li s 10 0.688310 1 Li s - 29 -0.166021 2 Li s 6 0.166021 1 Li s - + 14 -10.882298 1 Li s 37 10.882298 2 Li s + 40 -3.154734 2 Li pz 17 -3.154734 1 Li pz + 10 -0.688310 1 Li s 33 0.688310 2 Li s + 29 0.166021 2 Li s 6 -0.166021 1 Li s + Vector 12 Occ=0.000000D+00 E= 9.078350D-03 Symmetry=eu - MO Center= 1.2D-17, 5.4D-18, -2.2D-15, r^2= 5.4D+01 + MO Center= -5.0D-17, -3.3D-18, -1.4D-15, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -0.545896 1 Li py 45 -0.545896 2 Li py - 21 -0.283853 1 Li px 44 -0.283853 2 Li px - 12 0.251218 1 Li py 35 0.251218 2 Li py - + 16 -0.567842 1 Li py 39 -0.567842 2 Li py + 12 0.261317 1 Li py 35 0.261317 2 Li py + 15 -0.236918 1 Li px 38 -0.236918 2 Li px + Vector 13 Occ=0.000000D+00 E= 9.078350D-03 Symmetry=eu - MO Center= 5.7D-18, -9.0D-18, 1.3D-15, r^2= 5.4D+01 + MO Center= 4.2D-17, -6.3D-17, -1.8D-15, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 -0.545896 2 Li px 21 -0.545896 1 Li px - 45 0.283853 2 Li py 22 0.283853 1 Li py - 34 0.251218 2 Li px 11 0.251218 1 Li px - + 15 -0.567842 1 Li px 38 -0.567842 2 Li px + 11 0.261317 1 Li px 34 0.261317 2 Li px + 16 0.236918 1 Li py 39 0.236918 2 Li py + Vector 14 Occ=0.000000D+00 E= 1.356779D-02 Symmetry=a1g - MO Center= 3.0D-18, -1.6D-17, -1.7D-13, r^2= 7.0D+01 + MO Center= 2.3D-16, -6.8D-18, -1.5D-13, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.736350 1 Li pz 46 -1.736350 2 Li pz - 43 -0.311519 2 Li s 20 -0.311519 1 Li s - 9 -0.163236 1 Li pz 32 0.163236 2 Li pz - + 17 -1.736350 1 Li pz 40 1.736350 2 Li pz + 37 0.311519 2 Li s 14 0.311519 1 Li s + 9 0.163236 1 Li pz 32 -0.163236 2 Li pz + Vector 15 Occ=0.000000D+00 E= 2.536203D-02 Symmetry=a2u - MO Center= -2.7D-17, 1.4D-17, 3.6D-13, r^2= 8.0D+01 + MO Center= -3.1D-15, 2.2D-15, -9.2D-13, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 63.595003 1 Li s 43 -63.595003 2 Li s - 46 14.516936 2 Li pz 23 14.516936 1 Li pz + 14 63.595003 1 Li s 37 -63.595003 2 Li s + 17 14.516936 1 Li pz 40 14.516936 2 Li pz 13 0.832748 1 Li pz 36 0.832748 2 Li pz 33 -0.356563 2 Li s 10 0.356563 1 Li s - + Vector 16 Occ=0.000000D+00 E= 3.058300D-02 Symmetry=eg - MO Center= 5.4D-20, 1.6D-20, 6.1D-16, r^2= 5.0D+01 + MO Center= 8.9D-17, -2.3D-15, -8.9D-16, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.098246 1 Li px 44 -2.098246 2 Li px - 34 1.042430 2 Li px 11 -1.042430 1 Li px - 45 -0.624348 2 Li py 22 0.624348 1 Li py - 35 0.310182 2 Li py 12 -0.310182 1 Li py - 7 -0.184325 1 Li px 30 0.184325 2 Li px - + 16 -2.187349 1 Li py 39 2.187349 2 Li py + 12 1.086697 1 Li py 35 -1.086697 2 Li py + 31 -0.192152 2 Li py 8 0.192152 1 Li py + Vector 17 Occ=0.000000D+00 E= 3.058300D-02 Symmetry=eg - MO Center= -1.6D-20, 5.3D-20, -2.7D-15, r^2= 5.0D+01 + MO Center= 2.7D-15, 1.4D-16, -6.2D-15, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -2.098246 1 Li py 45 2.098246 2 Li py - 35 -1.042430 2 Li py 12 1.042430 1 Li py - 21 0.624348 1 Li px 44 -0.624348 2 Li px - 11 -0.310182 1 Li px 34 0.310182 2 Li px - 8 0.184325 1 Li py 31 -0.184325 2 Li py - + 15 2.187349 1 Li px 38 -2.187349 2 Li px + 11 -1.086697 1 Li px 34 1.086697 2 Li px + 30 0.192152 2 Li px 7 -0.192152 1 Li px + Vector 18 Occ=0.000000D+00 E= 5.520916D-02 Symmetry=a2u - MO Center= -4.4D-30, 7.0D-30, 1.9D-14, r^2= 4.1D+01 + MO Center= -2.3D-16, 9.3D-17, 1.8D-15, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 9.011056 2 Li s 10 -9.011056 1 Li s - 43 -7.778122 2 Li s 20 7.778122 1 Li s - 13 -4.834619 1 Li pz 36 -4.834619 2 Li pz - 46 2.334396 2 Li pz 23 2.334396 1 Li pz + 10 -9.011056 1 Li s 33 9.011056 2 Li s + 14 7.778122 1 Li s 37 -7.778122 2 Li s + 36 -4.834619 2 Li pz 13 -4.834619 1 Li pz + 40 2.334396 2 Li pz 17 2.334396 1 Li pz 32 0.220409 2 Li pz 9 0.220409 1 Li pz - + Vector 19 Occ=0.000000D+00 E= 7.557646D-02 Symmetry=a1g - MO Center= -2.3D-16, -1.2D-16, -3.5D-13, r^2= 3.4D+01 + MO Center= -4.9D-17, -1.0D-16, -1.1D-13, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 -1.566987 2 Li pz 13 1.566987 1 Li pz - 23 -1.239136 1 Li pz 46 1.239136 2 Li pz + 17 -1.239136 1 Li pz 40 1.239136 2 Li pz 9 -0.641893 1 Li pz 32 0.641893 2 Li pz 29 -0.473530 2 Li s 6 -0.473530 1 Li s 33 0.245566 2 Li s 10 0.245566 1 Li s - + Vector 20 Occ=0.000000D+00 E= 8.506182D-02 Symmetry=eu - MO Center= -1.5D-16, -8.0D-17, -5.4D-16, r^2= 2.8D+01 + MO Center= 4.1D-16, 3.3D-16, 5.4D-15, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.146741 1 Li py 35 1.146741 2 Li py - 8 -0.865067 1 Li py 31 -0.865067 2 Li py - 45 -0.451708 2 Li py 22 -0.451708 1 Li py - + 34 -0.954378 2 Li px 11 -0.954378 1 Li px + 7 0.719953 1 Li px 30 0.719953 2 Li px + 35 -0.636034 2 Li py 12 -0.636034 1 Li py + 31 0.479804 2 Li py 8 0.479804 1 Li py + 38 0.375935 2 Li px 15 0.375935 1 Li px + Vector 21 Occ=0.000000D+00 E= 8.506182D-02 Symmetry=eu - MO Center= 2.4D-16, 3.9D-18, 2.7D-16, r^2= 2.8D+01 + MO Center= 2.5D-16, -3.5D-16, 1.2D-14, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -1.146741 1 Li px 34 -1.146741 2 Li px - 30 0.865067 2 Li px 7 0.865067 1 Li px - 44 0.451708 2 Li px 21 0.451708 1 Li px - + 35 -0.954378 2 Li py 12 -0.954378 1 Li py + 31 0.719953 2 Li py 8 0.719953 1 Li py + 34 0.636034 2 Li px 11 0.636034 1 Li px + 7 -0.479804 1 Li px 30 -0.479804 2 Li px + 39 0.375935 2 Li py 16 0.375935 1 Li py + Vector 22 Occ=0.000000D+00 E= 8.838284D-02 Symmetry=a1g - MO Center= 7.9D-17, 1.2D-16, 3.2D-13, r^2= 2.5D+01 + MO Center= -5.9D-16, 1.6D-16, 6.0D-14, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.139159 2 Li s 10 -2.139159 1 Li s - 29 1.877648 2 Li s 6 1.877648 1 Li s - 43 0.697035 2 Li s 20 0.697035 1 Li s + 6 1.877648 1 Li s 29 1.877648 2 Li s + 37 0.697035 2 Li s 14 0.697035 1 Li s 32 0.370670 2 Li pz 9 -0.370670 1 Li pz - 13 0.313275 1 Li pz 36 -0.313275 2 Li pz - + 36 -0.313275 2 Li pz 13 0.313275 1 Li pz + Vector 23 Occ=0.000000D+00 E= 1.084858D-01 Symmetry=eg - MO Center= 2.8D-20, 2.1D-20, 2.7D-15, r^2= 2.5D+01 + MO Center= -2.3D-15, 1.0D-14, -1.3D-14, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.603644 1 Li px 34 -1.603644 2 Li px - 35 -1.232118 2 Li py 12 1.232118 1 Li py - 21 -1.037243 1 Li px 44 1.037243 2 Li px - 30 0.919205 2 Li px 7 -0.919205 1 Li px - 45 0.796939 2 Li py 22 -0.796939 1 Li py - + 12 1.973122 1 Li py 35 -1.973122 2 Li py + 16 -1.276223 1 Li py 39 1.276223 2 Li py + 8 -1.130989 1 Li py 31 1.130989 2 Li py + 11 -0.443372 1 Li px 34 0.443372 2 Li px + 15 0.286775 1 Li px 38 -0.286775 2 Li px + Vector 24 Occ=0.000000D+00 E= 1.084858D-01 Symmetry=eg - MO Center= -4.1D-17, 3.2D-17, 5.3D-16, r^2= 2.5D+01 + MO Center= -8.5D-15, -1.8D-15, -1.7D-15, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -1.603644 2 Li py 12 1.603644 1 Li py - 11 -1.232118 1 Li px 34 1.232118 2 Li px - 45 1.037243 2 Li py 22 -1.037243 1 Li py - 31 0.919205 2 Li py 8 -0.919205 1 Li py - 21 0.796939 1 Li px 44 -0.796939 2 Li px - + 11 1.973122 1 Li px 34 -1.973122 2 Li px + 38 1.276223 2 Li px 15 -1.276223 1 Li px + 7 -1.130989 1 Li px 30 1.130989 2 Li px + 12 0.443372 1 Li py 35 -0.443372 2 Li py + 16 -0.286775 1 Li py 39 0.286775 2 Li py + Vector 25 Occ=0.000000D+00 E= 1.109806D-01 Symmetry=a2u - MO Center= -5.8D-19, 7.5D-19, 1.3D-13, r^2= 2.8D+01 + MO Center= 1.1D-14, -8.3D-15, -2.5D-13, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -31.512589 1 Li s 43 31.512589 2 Li s + 14 -31.512589 1 Li s 37 31.512589 2 Li s 10 7.977743 1 Li s 33 -7.977743 2 Li s - 23 -6.912693 1 Li pz 46 -6.912693 2 Li pz + 17 -6.912693 1 Li pz 40 -6.912693 2 Li pz 13 1.730120 1 Li pz 36 1.730120 2 Li pz 6 -1.358862 1 Li s 29 1.358862 2 Li s - + Vector 26 Occ=0.000000D+00 E= 1.876592D-01 Symmetry=a2u - MO Center= 8.4D-16, 5.8D-16, -3.0D-14, r^2= 1.4D+01 + MO Center= 1.1D-16, 2.8D-17, 3.6D-15, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -7.641742 2 Li s 20 7.641742 1 Li s + 37 -7.641742 2 Li s 14 7.641742 1 Li s 33 7.624281 2 Li s 10 -7.624281 1 Li s 13 -3.599808 1 Li pz 36 -3.599808 2 Li pz 6 2.627350 1 Li s 29 -2.627350 2 Li s - 23 1.931928 1 Li pz 46 1.931928 2 Li pz - + 17 1.931928 1 Li pz 40 1.931928 2 Li pz + Vector 27 Occ=0.000000D+00 E= 3.805023D-01 Symmetry=a1g - MO Center= 2.7D-17, 8.0D-17, -7.3D-15, r^2= 9.3D+00 + MO Center= -4.0D-17, -4.5D-17, 4.0D-14, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 32 -0.972120 2 Li pz 9 0.972120 1 Li pz 36 0.906228 2 Li pz 13 -0.906228 1 Li pz 28 0.682672 2 Li pz 5 -0.682672 1 Li pz - 23 0.434513 1 Li pz 46 -0.434513 2 Li pz - 42 -0.394356 2 Li dzz 19 -0.394356 1 Li dzz - + 40 -0.434513 2 Li pz 17 0.434513 1 Li pz + 23 -0.394356 1 Li dzz 46 -0.394356 2 Li dzz + Vector 28 Occ=0.000000D+00 E= 3.873299D-01 Symmetry=eu - MO Center= 2.0D-16, -4.2D-17, -1.5D-15, r^2= 4.7D+00 + MO Center= 1.5D-16, -6.7D-17, -7.8D-16, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.080763 1 Li dxz 39 -1.080763 2 Li dxz - 7 -0.194781 1 Li px 30 -0.194781 2 Li px - 18 0.180695 1 Li dyz 41 -0.180695 2 Li dyz - + 20 0.904683 1 Li dxz 43 -0.904683 2 Li dxz + 22 -0.618261 1 Li dyz 45 0.618261 2 Li dyz + 7 -0.163047 1 Li px 30 -0.163047 2 Li px + Vector 29 Occ=0.000000D+00 E= 3.873299D-01 Symmetry=eu - MO Center= 1.4D-16, -3.1D-17, -8.5D-16, r^2= 4.7D+00 + MO Center= -1.1D-16, -2.0D-16, 5.6D-16, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -1.080763 1 Li dyz 41 1.080763 2 Li dyz - 8 0.194781 1 Li py 31 0.194781 2 Li py - 16 0.180695 1 Li dxz 39 -0.180695 2 Li dxz - + 45 -0.904683 2 Li dyz 22 0.904683 1 Li dyz + 43 -0.618261 2 Li dxz 20 0.618261 1 Li dxz + 8 -0.163047 1 Li py 31 -0.163047 2 Li py + Vector 30 Occ=0.000000D+00 E= 4.129885D-01 Symmetry=a2u - MO Center= 3.2D-16, 8.4D-17, 1.8D-15, r^2= 1.0D+01 + MO Center= 9.4D-18, -7.5D-18, -2.9D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 7.449047 2 Li s 20 -7.449047 1 Li s - 32 2.069039 2 Li pz 9 2.069039 1 Li pz - 46 -1.503138 2 Li pz 23 -1.503138 1 Li pz - 36 -1.092133 2 Li pz 13 -1.092133 1 Li pz - 28 -0.825100 2 Li pz 5 -0.825100 1 Li pz - + 37 -7.449047 2 Li s 14 7.449047 1 Li s + 9 -2.069039 1 Li pz 32 -2.069039 2 Li pz + 40 1.503138 2 Li pz 17 1.503138 1 Li pz + 13 1.092133 1 Li pz 36 1.092133 2 Li pz + 5 0.825100 1 Li pz 28 0.825100 2 Li pz + Vector 31 Occ=0.000000D+00 E= 4.203544D-01 Symmetry=b2g - MO Center= 2.0D-16, -3.7D-17, 3.3D-16, r^2= 4.2D+00 + MO Center= 2.5D-16, 2.9D-16, 0.0D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -1.186692 2 Li dxy 15 -1.186692 1 Li dxy - + 19 1.186692 1 Li dxy 42 1.186692 2 Li dxy + Vector 32 Occ=0.000000D+00 E= 4.203544D-01 Symmetry=b1g - MO Center= -1.4D-16, 1.4D-17, 2.2D-16, r^2= 4.2D+00 + MO Center= -1.3D-15, 8.3D-16, 6.0D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.593346 2 Li dyy 14 -0.593346 1 Li dxx - 37 -0.593346 2 Li dxx 17 0.593346 1 Li dyy - + 41 0.593346 2 Li dxx 44 -0.593346 2 Li dyy + 18 0.593346 1 Li dxx 21 -0.593346 1 Li dyy + Vector 33 Occ=0.000000D+00 E= 4.351690D-01 Symmetry=eu - MO Center= -3.9D-17, 6.1D-17, 3.1D-13, r^2= 7.6D+00 + MO Center= 4.9D-16, 3.3D-16, -1.0D-13, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 -0.848507 2 Li py 8 -0.848507 1 Li py - 27 0.764767 2 Li py 4 0.764767 1 Li py - 7 0.538739 1 Li px 30 0.538739 2 Li px - 35 0.509769 2 Li py 12 0.509769 1 Li py - 3 -0.485571 1 Li px 26 -0.485571 2 Li px - + 7 -0.858258 1 Li px 30 -0.858258 2 Li px + 3 0.773556 1 Li px 26 0.773556 2 Li px + 8 0.523065 1 Li py 31 0.523065 2 Li py + 11 0.515627 1 Li px 34 0.515627 2 Li px + 4 -0.471443 1 Li py 27 -0.471443 2 Li py + Vector 34 Occ=0.000000D+00 E= 4.351690D-01 Symmetry=eu - MO Center= -2.4D-17, -1.5D-17, -2.4D-16, r^2= 7.6D+00 + MO Center= 4.1D-16, -1.3D-15, 2.2D-16, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.848507 1 Li px 30 0.848507 2 Li px - 26 -0.764767 2 Li px 3 -0.764767 1 Li px - 8 0.538739 1 Li py 31 0.538739 2 Li py - 11 -0.509769 1 Li px 34 -0.509769 2 Li px - 4 -0.485571 1 Li py 27 -0.485571 2 Li py - + 8 -0.858258 1 Li py 31 -0.858258 2 Li py + 27 0.773556 2 Li py 4 0.773556 1 Li py + 30 -0.523065 2 Li px 7 -0.523065 1 Li px + 35 0.515627 2 Li py 12 0.515627 1 Li py + 3 0.471443 1 Li px 26 0.471443 2 Li px + Vector 35 Occ=0.000000D+00 E= 4.372382D-01 Symmetry=eg - MO Center= -3.3D-17, -3.0D-17, -2.5D-13, r^2= 8.3D+00 + MO Center= -6.4D-18, -6.0D-17, 3.1D-14, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.239831 1 Li py 31 -1.239831 2 Li py - 12 -1.040243 1 Li py 35 1.040243 2 Li py - 4 -0.852559 1 Li py 27 0.852559 2 Li py - 22 0.499717 1 Li py 45 -0.499717 2 Li py - 30 -0.425373 2 Li px 7 0.425373 1 Li px - + 31 -1.299694 2 Li py 8 1.299694 1 Li py + 35 1.090470 2 Li py 12 -1.090470 1 Li py + 27 0.893723 2 Li py 4 -0.893723 1 Li py + 39 -0.523845 2 Li py 16 0.523845 1 Li py + 7 0.170056 1 Li px 30 -0.170056 2 Li px + Vector 36 Occ=0.000000D+00 E= 4.372382D-01 Symmetry=eg - MO Center= -9.6D-17, -9.3D-17, -6.2D-14, r^2= 8.3D+00 + MO Center= 1.1D-16, -1.4D-17, 7.4D-14, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.239831 1 Li px 30 -1.239831 2 Li px - 11 -1.040243 1 Li px 34 1.040243 2 Li px - 3 -0.852559 1 Li px 26 0.852559 2 Li px - 21 0.499717 1 Li px 44 -0.499717 2 Li px - 8 -0.425373 1 Li py 31 0.425373 2 Li py - + 30 -1.299694 2 Li px 7 1.299694 1 Li px + 34 1.090470 2 Li px 11 -1.090470 1 Li px + 26 0.893723 2 Li px 3 -0.893723 1 Li px + 38 -0.523845 2 Li px 15 0.523845 1 Li px + 31 0.170056 2 Li py 8 -0.170056 1 Li py + Vector 37 Occ=0.000000D+00 E= 4.866424D-01 Symmetry=b1u - MO Center= 1.4D-16, -1.5D-16, 3.5D-30, r^2= 4.5D+00 + MO Center= 4.2D-17, -8.2D-16, 4.3D-19, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -1.266710 1 Li dxy 38 1.266710 2 Li dxy - + 19 1.266710 1 Li dxy 42 -1.266710 2 Li dxy + Vector 38 Occ=0.000000D+00 E= 4.866424D-01 Symmetry=b2u - MO Center= 1.3D-16, 5.2D-17, -1.7D-16, r^2= 4.5D+00 + MO Center= 2.0D-16, -2.5D-17, -6.4D-15, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.633355 1 Li dyy 37 0.633355 2 Li dxx - 14 -0.633355 1 Li dxx 40 -0.633355 2 Li dyy - + 21 -0.633355 1 Li dyy 18 0.633355 1 Li dxx + 44 0.633355 2 Li dyy 41 -0.633355 2 Li dxx + Vector 39 Occ=0.000000D+00 E= 5.671861D-01 Symmetry=a1g - MO Center= -7.1D-18, 2.6D-17, 3.1D-15, r^2= 6.9D+00 + MO Center= 1.7D-17, -2.2D-17, -9.8D-15, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 -1.285569 2 Li s 6 -1.285569 1 Li s + 6 -1.285569 1 Li s 29 -1.285569 2 Li s 33 0.804212 2 Li s 10 0.804212 1 Li s - 42 0.797040 2 Li dzz 19 0.797040 1 Li dzz - 9 0.682569 1 Li pz 32 -0.682569 2 Li pz - 5 -0.662430 1 Li pz 28 0.662430 2 Li pz - + 23 0.797040 1 Li dzz 46 0.797040 2 Li dzz + 32 -0.682569 2 Li pz 9 0.682569 1 Li pz + 28 0.662430 2 Li pz 5 -0.662430 1 Li pz + center of mass -------------- @@ -1404,28 +1358,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 95.799578849649 0.000000000000 0.000000000000 - 0.000000000000 95.799578849649 0.000000000000 + 95.799578849645 0.000000000000 0.000000000000 + 0.000000000000 95.799578849645 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -3.000000 -3.000000 6.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - + 2 2 0 0 -12.455242 -6.227621 -6.227621 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -12.455242 -6.227621 -6.227621 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -3.742310 -22.352821 -22.352821 40.963332 - + Parallel integral file used 4 records with 0 large values @@ -1436,23 +1390,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 li 3.0000 0.00000000 0.00000000 -1.38268476 2 li 3.0000 0.00000000 0.00000000 1.38268476 - + Atomic Mass ----------- - + li 7.016000 - + Effective nuclear repulsion energy (a.u.) 1.7222274295 @@ -1461,34 +1415,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D4h Group number 28 Group order 16 No. of unique centers 1 - + Symmetry unique atoms - + 1 - + + NWChem DFT Module ----------------- - - + + The DFT is already converged - Total DFT energy = -14.855972044650 + Total DFT energy = -14.855972044651 + + - - NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -1502,18 +1457,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 x y z x y z 1 li 0.000000 0.000000 -2.612895 0.000000 0.000000 0.000849 2 li 0.000000 0.000000 2.612895 0.000000 0.000000 -0.000849 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.11 | ---------------------------------------- | WALL | 0.00 | 0.11 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -14.85597204 -4.0D-06 0.00085 0.00085 0.00131 0.00228 1.7 +@ 1 -14.85597204 -4.0D-06 0.00085 0.00085 0.00131 0.00228 0.9 @@ -1522,17 +1477,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 2.76537 -0.00085 - + + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1550,13 +1506,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- mPW91 Exchange Functional 1.000 - WARNING: Sum of local correlation is 0.000000000000000E+000 - Sum of components do not equal unity. - + Grid Information ---------------- Grid used for XC integration: medium @@ -1568,7 +1522,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1583,7 +1537,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1597,413 +1551,409 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 a1g 9 eg 10 eg 11 a2u 12 eu 13 eu - - Time after variat. SCF: 0.8 - Time prior to 1st pass: 0.8 + + Time after variat. SCF: 0.7 + Time prior to 1st pass: 0.7 #quartets = 1.511D+04 #integrals = 1.160D+05 #direct = 0.0% #cached =100.0% - Integral file = ./li2freq.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/li2freq.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 32675 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./li2freq.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/li2freq.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 174259 + Max. records in memory = 3 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.94 12937209 - Stack Space remaining (MW): 13.11 13106853 + Heap Space remaining (MW): 16.21 16214009 + Stack Space remaining (MW): 16.38 16383653 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -14.8559928325 -1.66D+01 6.78D-04 3.62D-05 1.0 - d= 0,ls=0.0,diis 2 -14.8559970296 -4.20D-06 1.61D-04 3.01D-06 1.0 - d= 0,ls=0.0,diis 3 -14.8559979569 -9.27D-07 7.74D-05 1.74D-06 1.0 - d= 0,ls=0.0,diis 4 -14.8559994599 -1.50D-06 2.83D-06 4.45D-09 1.0 - d= 0,ls=0.0,diis 5 -14.8559994612 -1.32D-09 1.55D-07 9.22D-12 1.0 + d= 0,ls=0.0,diis 1 -14.8559928325 -1.66D+01 6.78D-04 3.62D-05 0.8 + d= 0,ls=0.0,diis 2 -14.8559970296 -4.20D-06 1.61D-04 3.01D-06 0.8 + d= 0,ls=0.0,diis 3 -14.8559979569 -9.27D-07 7.74D-05 1.74D-06 0.8 + d= 0,ls=0.0,diis 4 -14.8559994599 -1.50D-06 2.83D-06 4.45D-09 0.8 + d= 0,ls=0.0,diis 5 -14.8559994612 -1.32D-09 1.55D-07 9.22D-12 0.8 - Total DFT energy = -14.855999461173 - One electron energy = -22.946197274013 - Coulomb energy = 9.920744024735 + Total DFT energy = -14.855999461172 + One electron energy = -22.946197274006 + Coulomb energy = 9.920744024731 Exchange-Corr. energy = -3.532258284514 - Nuclear repulsion energy = 1.701712072620 + Nuclear repulsion energy = 1.701712072616 Numeric. integr. density = 6.000000076092 - Total iterative time = 0.2s + Total iterative time = 0.1s + - DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.848194D+00 Symmetry=a1g - MO Center= 0.0D+00, 0.0D+00, 3.0D-16, r^2= 2.1D+00 + MO Center= -1.5D-17, 5.0D-19, -2.5D-12, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.436627 1 Li s 24 0.436627 2 Li s - 25 0.296602 2 Li s 2 0.296602 1 Li s - + 2 0.296602 1 Li s 25 0.296602 2 Li s + Vector 2 Occ=2.000000D+00 E=-1.848023D+00 Symmetry=a2u - MO Center= 1.7D-21, -1.8D-20, -1.6D-16, r^2= 2.1D+00 + MO Center= -2.5D-31, 1.9D-31, 2.5D-12, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.437639 1 Li s 24 0.437639 2 Li s - 25 0.292430 2 Li s 2 -0.292430 1 Li s - 43 0.206099 2 Li s 20 -0.206099 1 Li s - + 24 -0.437639 2 Li s 1 0.437639 1 Li s + 25 -0.292430 2 Li s 2 0.292430 1 Li s + 37 -0.206099 2 Li s 14 0.206099 1 Li s + Vector 3 Occ=2.000000D+00 E=-9.841365D-02 Symmetry=a1g - MO Center= -9.2D-18, 3.3D-18, -5.1D-15, r^2= 5.7D+00 + MO Center= 1.0D-17, 1.6D-17, -6.5D-15, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.328159 1 Li s 29 0.328159 2 Li s - 33 0.210443 2 Li s 10 0.210443 1 Li s - + 29 -0.328159 2 Li s 6 -0.328159 1 Li s + 10 -0.210443 1 Li s 33 -0.210443 2 Li s + Vector 4 Occ=0.000000D+00 E=-5.281964D-02 Symmetry=a2u - MO Center= 3.7D-32, 3.9D-33, 4.5D-15, r^2= 1.3D+01 + MO Center= 1.0D-31, -3.5D-32, 5.3D-15, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.033207 1 Li s 43 -1.033207 2 Li s - 29 -0.300984 2 Li s 6 0.300984 1 Li s - 36 -0.210984 2 Li pz 13 -0.210984 1 Li pz - 46 0.188968 2 Li pz 23 0.188968 1 Li pz - 33 -0.171373 2 Li s 10 0.171373 1 Li s - + 14 -1.033207 1 Li s 37 1.033207 2 Li s + 29 0.300984 2 Li s 6 -0.300984 1 Li s + 36 0.210984 2 Li pz 13 0.210984 1 Li pz + 40 -0.188968 2 Li pz 17 -0.188968 1 Li pz + 33 0.171373 2 Li s 10 -0.171373 1 Li s + Vector 5 Occ=0.000000D+00 E=-3.132020D-02 Symmetry=eu - MO Center= 1.1D-16, 1.3D-16, -4.9D-16, r^2= 1.3D+01 + MO Center= -3.2D-16, 1.2D-15, 1.9D-15, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.236614 2 Li py 8 0.236614 1 Li py - 12 0.221188 1 Li py 35 0.221188 2 Li py - + 8 -0.226052 1 Li py 31 -0.226052 2 Li py + 35 -0.211315 2 Li py 12 -0.211315 1 Li py + Vector 6 Occ=0.000000D+00 E=-3.132020D-02 Symmetry=eu - MO Center= 5.6D-18, -5.5D-19, 2.5D-17, r^2= 1.3D+01 + MO Center= 9.1D-17, 4.6D-17, 5.6D-16, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.236614 2 Li px 7 0.236614 1 Li px - 11 0.221188 1 Li px 34 0.221188 2 Li px - + 30 -0.226052 2 Li px 7 -0.226052 1 Li px + 11 -0.211315 1 Li px 34 -0.211315 2 Li px + Vector 7 Occ=0.000000D+00 E=-2.318335D-02 Symmetry=a1g - MO Center= 5.2D-17, 2.6D-18, -1.6D-14, r^2= 2.0D+01 + MO Center= 1.9D-17, 1.8D-17, -2.4D-15, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -0.304423 1 Li pz 36 0.304423 2 Li pz - 20 0.269136 1 Li s 43 0.269136 2 Li s - 32 0.249132 2 Li pz 9 -0.249132 1 Li pz - 46 0.182568 2 Li pz 23 -0.182568 1 Li pz - + 36 -0.304423 2 Li pz 13 0.304423 1 Li pz + 14 -0.269136 1 Li s 37 -0.269136 2 Li s + 9 0.249132 1 Li pz 32 -0.249132 2 Li pz + 40 -0.182568 2 Li pz 17 0.182568 1 Li pz + Vector 8 Occ=0.000000D+00 E= 2.541948D-03 Symmetry=a1g - MO Center= -5.4D-17, 1.7D-16, 1.4D-13, r^2= 3.9D+01 + MO Center= 4.3D-16, -9.4D-16, 1.5D-15, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -0.800463 2 Li s 10 -0.800463 1 Li s - 20 0.781794 1 Li s 43 0.781794 2 Li s - 23 0.380495 1 Li pz 46 -0.380495 2 Li pz + 37 0.781794 2 Li s 14 0.781794 1 Li s + 40 -0.380495 2 Li pz 17 0.380495 1 Li pz 13 0.322319 1 Li pz 36 -0.322319 2 Li pz - + Vector 9 Occ=0.000000D+00 E= 3.208634D-03 Symmetry=eg - MO Center= 1.4D-26, 1.3D-26, 8.9D-16, r^2= 4.2D+01 + MO Center= -2.0D-17, 8.7D-18, 0.0D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.065392 1 Li px 44 1.065392 2 Li px - 22 -1.025507 1 Li py 45 1.025507 2 Li py - 34 0.337343 2 Li px 11 -0.337343 1 Li px - 12 -0.324713 1 Li py 35 0.324713 2 Li py - + 38 -1.430024 2 Li px 15 1.430024 1 Li px + 11 0.452798 1 Li px 34 -0.452798 2 Li px + 16 -0.376508 1 Li py 39 0.376508 2 Li py + Vector 10 Occ=0.000000D+00 E= 3.208634D-03 Symmetry=eg - MO Center= -3.4D-19, 3.1D-19, -1.8D-15, r^2= 4.2D+01 + MO Center= 9.3D-34, 1.7D-32, 0.0D+00, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -1.065392 1 Li py 45 1.065392 2 Li py - 44 -1.025507 2 Li px 21 1.025507 1 Li px - 35 0.337343 2 Li py 12 -0.337343 1 Li py - 11 0.324713 1 Li px 34 -0.324713 2 Li px - + 16 -1.430024 1 Li py 39 1.430024 2 Li py + 12 -0.452798 1 Li py 35 0.452798 2 Li py + 15 -0.376508 1 Li px 38 0.376508 2 Li px + Vector 11 Occ=0.000000D+00 E= 5.179904D-03 Symmetry=a2u - MO Center= -8.5D-20, 8.8D-20, -3.8D-13, r^2= 6.7D+01 + MO Center= -2.5D-17, -1.4D-18, 1.2D-13, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -10.352843 2 Li s 20 10.352843 1 Li s - 46 3.063819 2 Li pz 23 3.063819 1 Li pz - 10 0.686086 1 Li s 33 -0.686086 2 Li s - 6 0.165932 1 Li s 29 -0.165932 2 Li s - + 37 10.352842 2 Li s 14 -10.352842 1 Li s + 40 -3.063819 2 Li pz 17 -3.063819 1 Li pz + 10 -0.686086 1 Li s 33 0.686086 2 Li s + 29 0.165932 2 Li s 6 -0.165932 1 Li s + Vector 12 Occ=0.000000D+00 E= 9.099056D-03 Symmetry=eu - MO Center= -1.0D-19, 5.1D-19, 1.1D-14, r^2= 5.4D+01 + MO Center= 1.4D-17, -1.7D-17, -3.6D-15, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.480330 2 Li py 22 0.480330 1 Li py - 44 -0.386448 2 Li px 21 -0.386448 1 Li px - 35 -0.223756 2 Li py 12 -0.223756 1 Li py - 34 0.180023 2 Li px 11 0.180023 1 Li px - + 15 -0.581946 1 Li px 38 -0.581946 2 Li px + 11 0.271093 1 Li px 34 0.271093 2 Li px + 16 0.203466 1 Li py 39 0.203466 2 Li py + Vector 13 Occ=0.000000D+00 E= 9.099056D-03 Symmetry=eu - MO Center= -1.0D-21, -8.3D-22, 1.1D-16, r^2= 5.4D+01 + MO Center= -4.2D-21, -1.2D-20, -5.0D-16, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.480330 1 Li px 44 0.480330 2 Li px - 45 0.386448 2 Li py 22 0.386448 1 Li py - 34 -0.223756 2 Li px 11 -0.223756 1 Li px - 12 -0.180023 1 Li py 35 -0.180023 2 Li py - + 39 -0.581946 2 Li py 16 -0.581946 1 Li py + 12 0.271093 1 Li py 35 0.271093 2 Li py + 15 -0.203466 1 Li px 38 -0.203466 2 Li px + Vector 14 Occ=0.000000D+00 E= 1.348715D-02 Symmetry=a1g - MO Center= -2.4D-17, -1.4D-16, 5.4D-13, r^2= 7.0D+01 + MO Center= 4.6D-16, -1.0D-15, -1.8D-15, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 1.720948 2 Li pz 23 -1.720948 1 Li pz - 20 0.306819 1 Li s 43 0.306819 2 Li s - 32 -0.162597 2 Li pz 9 0.162597 1 Li pz - + 40 -1.720948 2 Li pz 17 1.720948 1 Li pz + 14 -0.306819 1 Li s 37 -0.306819 2 Li s + 9 -0.162597 1 Li pz 32 0.162597 2 Li pz + Vector 15 Occ=0.000000D+00 E= 2.526692D-02 Symmetry=a2u - MO Center= 1.5D-19, -1.6D-19, -2.1D-12, r^2= 8.0D+01 + MO Center= -1.2D-16, -6.2D-17, -9.5D-13, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -61.359074 2 Li s 20 61.359074 1 Li s - 23 14.179665 1 Li pz 46 14.179665 2 Li pz - 36 0.820468 2 Li pz 13 0.820468 1 Li pz - 10 0.315703 1 Li s 33 -0.315703 2 Li s - + 14 -61.359074 1 Li s 37 61.359074 2 Li s + 17 -14.179665 1 Li pz 40 -14.179665 2 Li pz + 13 -0.820468 1 Li pz 36 -0.820468 2 Li pz + 33 0.315703 2 Li s 10 -0.315703 1 Li s + Vector 16 Occ=0.000000D+00 E= 3.021453D-02 Symmetry=eg - MO Center= -2.2D-26, 2.6D-27, -8.0D-15, r^2= 5.0D+01 + MO Center= -1.5D-19, -2.8D-20, 8.9D-16, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.155893 1 Li px 44 -2.155893 2 Li px - 11 -1.058855 1 Li px 34 1.058855 2 Li px - 22 -0.257864 1 Li py 45 0.257864 2 Li py - 7 -0.192367 1 Li px 30 0.192367 2 Li px - + 38 2.131952 2 Li px 15 -2.131952 1 Li px + 34 -1.047097 2 Li px 11 1.047097 1 Li px + 16 -0.411275 1 Li py 39 0.411275 2 Li py + 35 -0.201995 2 Li py 12 0.201995 1 Li py + 30 -0.190231 2 Li px 7 0.190231 1 Li px + Vector 17 Occ=0.000000D+00 E= 3.021453D-02 Symmetry=eg - MO Center= -1.4D-18, -1.1D-18, -6.2D-15, r^2= 5.0D+01 + MO Center= 2.3D-17, -1.5D-17, 2.7D-15, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -2.155893 1 Li py 45 2.155893 2 Li py - 12 1.058855 1 Li py 35 -1.058855 2 Li py - 44 0.257864 2 Li px 21 -0.257864 1 Li px - 31 -0.192367 2 Li py 8 0.192367 1 Li py - + 16 -2.131952 1 Li py 39 2.131952 2 Li py + 12 1.047097 1 Li py 35 -1.047097 2 Li py + 38 -0.411275 2 Li px 15 0.411275 1 Li px + 34 0.201995 2 Li px 11 -0.201995 1 Li px + 31 -0.190231 2 Li py 8 0.190231 1 Li py + Vector 18 Occ=0.000000D+00 E= 5.495442D-02 Symmetry=a2u - MO Center= 5.7D-19, 2.7D-18, -1.6D-14, r^2= 4.1D+01 + MO Center= -6.3D-18, 2.2D-17, -4.4D-15, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 8.652220 1 Li s 33 -8.652220 2 Li s - 43 7.720361 2 Li s 20 -7.720361 1 Li s + 14 -7.720361 1 Li s 37 7.720361 2 Li s 36 4.725625 2 Li pz 13 4.725625 1 Li pz - 23 -2.343071 1 Li pz 46 -2.343071 2 Li pz - 9 -0.211241 1 Li pz 32 -0.211241 2 Li pz - + 17 -2.343071 1 Li pz 40 -2.343071 2 Li pz + 32 -0.211241 2 Li pz 9 -0.211241 1 Li pz + Vector 19 Occ=0.000000D+00 E= 7.568633D-02 Symmetry=a1g - MO Center= -1.5D-18, -9.9D-18, 1.3D-14, r^2= 3.4D+01 + MO Center= 1.0D-16, 4.2D-16, -4.9D-14, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -1.561704 2 Li pz 13 1.561704 1 Li pz - 46 1.224957 2 Li pz 23 -1.224957 1 Li pz - 32 0.649953 2 Li pz 9 -0.649953 1 Li pz - 6 -0.458392 1 Li s 29 -0.458392 2 Li s - 33 0.228769 2 Li s 10 0.228769 1 Li s - + 13 -1.561704 1 Li pz 36 1.561704 2 Li pz + 17 1.224957 1 Li pz 40 -1.224957 2 Li pz + 32 -0.649953 2 Li pz 9 0.649953 1 Li pz + 6 0.458392 1 Li s 29 0.458392 2 Li s + 10 -0.228769 1 Li s 33 -0.228769 2 Li s + Vector 20 Occ=0.000000D+00 E= 8.536049D-02 Symmetry=eu - MO Center= 2.2D-16, -5.4D-17, -1.1D-14, r^2= 2.8D+01 + MO Center= -4.7D-16, 2.1D-16, 7.3D-15, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -1.131482 1 Li px 34 -1.131482 2 Li px - 7 0.856559 1 Li px 30 0.856559 2 Li px - 21 0.444298 1 Li px 44 0.444298 2 Li px - 35 0.201578 2 Li py 12 0.201578 1 Li py - 31 -0.152600 2 Li py 8 -0.152600 1 Li py - + 34 -1.083489 2 Li px 11 -1.083489 1 Li px + 30 0.820227 2 Li px 7 0.820227 1 Li px + 38 0.425453 2 Li px 15 0.425453 1 Li px + 35 0.383325 2 Li py 12 0.383325 1 Li py + 31 -0.290186 2 Li py 8 -0.290186 1 Li py + Vector 21 Occ=0.000000D+00 E= 8.536049D-02 Symmetry=eu - MO Center= 4.6D-18, 1.4D-18, -1.8D-14, r^2= 2.8D+01 + MO Center= 5.9D-18, 1.7D-17, 8.3D-16, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.131482 1 Li py 35 1.131482 2 Li py - 8 -0.856559 1 Li py 31 -0.856559 2 Li py - 22 -0.444298 1 Li py 45 -0.444298 2 Li py - 34 0.201578 2 Li px 11 0.201578 1 Li px - 30 -0.152600 2 Li px 7 -0.152600 1 Li px - + 35 -1.083489 2 Li py 12 -1.083489 1 Li py + 8 0.820227 1 Li py 31 0.820227 2 Li py + 39 0.425453 2 Li py 16 0.425453 1 Li py + 34 -0.383325 2 Li px 11 -0.383325 1 Li px + 7 0.290186 1 Li px 30 0.290186 2 Li px + Vector 22 Occ=0.000000D+00 E= 8.824496D-02 Symmetry=a1g - MO Center= 1.1D-17, 1.3D-16, -5.9D-13, r^2= 2.5D+01 + MO Center= 5.6D-17, -2.3D-17, 2.5D-13, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.144045 1 Li s 33 2.144045 2 Li s - 6 -1.883494 1 Li s 29 -1.883494 2 Li s - 20 -0.697486 1 Li s 43 -0.697486 2 Li s - 9 0.357048 1 Li pz 32 -0.357048 2 Li pz - 36 0.297475 2 Li pz 13 -0.297475 1 Li pz - + 33 2.144045 2 Li s 10 2.144045 1 Li s + 29 -1.883494 2 Li s 6 -1.883494 1 Li s + 37 -0.697486 2 Li s 14 -0.697486 1 Li s + 32 -0.357048 2 Li pz 9 0.357048 1 Li pz + 13 -0.297475 1 Li pz 36 0.297475 2 Li pz + Vector 23 Occ=0.000000D+00 E= 1.079626D-01 Symmetry=eg - MO Center= -4.6D-26, 3.5D-26, 1.3D-14, r^2= 2.5D+01 + MO Center= 2.0D-17, 1.6D-16, -2.2D-16, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.591192 2 Li px 11 -1.591192 1 Li px - 35 -1.228253 2 Li py 12 1.228253 1 Li py - 44 -1.029493 2 Li px 21 1.029493 1 Li px - 30 -0.910433 2 Li px 7 0.910433 1 Li px - 45 0.794674 2 Li py 22 -0.794674 1 Li py - + 12 -1.781313 1 Li py 35 1.781313 2 Li py + 39 -1.152501 2 Li py 16 1.152501 1 Li py + 8 1.019214 1 Li py 31 -1.019214 2 Li py + 34 0.931354 2 Li px 11 -0.931354 1 Li px + 15 0.602581 1 Li px 38 -0.602581 2 Li px + Vector 24 Occ=0.000000D+00 E= 1.079626D-01 Symmetry=eg - MO Center= 1.0D-26, 1.3D-26, 1.6D-14, r^2= 2.5D+01 + MO Center= -1.9D-16, 2.6D-16, -4.9D-15, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.591192 2 Li py 12 -1.591192 1 Li py - 34 1.228253 2 Li px 11 -1.228253 1 Li px - 45 -1.029493 2 Li py 22 1.029493 1 Li py - 31 -0.910433 2 Li py 8 0.910433 1 Li py - 44 -0.794674 2 Li px 21 0.794674 1 Li px - + 11 -1.781313 1 Li px 34 1.781313 2 Li px + 15 1.152501 1 Li px 38 -1.152501 2 Li px + 7 1.019214 1 Li px 30 -1.019214 2 Li px + 12 0.931354 1 Li py 35 -0.931354 2 Li py + 16 -0.602581 1 Li py 39 0.602581 2 Li py + Vector 25 Occ=0.000000D+00 E= 1.107299D-01 Symmetry=a2u - MO Center= -2.5D-19, -2.1D-18, 4.1D-13, r^2= 2.7D+01 + MO Center= 4.9D-17, -1.9D-16, 1.6D-13, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 30.372664 2 Li s 20 -30.372664 1 Li s - 33 -7.716889 2 Li s 10 7.716889 1 Li s - 46 -6.734540 2 Li pz 23 -6.734540 1 Li pz - 13 1.649507 1 Li pz 36 1.649507 2 Li pz - 29 1.378719 2 Li s 6 -1.378719 1 Li s - + 14 30.372664 1 Li s 37 -30.372664 2 Li s + 10 -7.716889 1 Li s 33 7.716889 2 Li s + 17 6.734540 1 Li pz 40 6.734540 2 Li pz + 36 -1.649507 2 Li pz 13 -1.649507 1 Li pz + 6 1.378719 1 Li s 29 -1.378719 2 Li s + Vector 26 Occ=0.000000D+00 E= 1.852601D-01 Symmetry=a2u - MO Center= -5.0D-21, -2.1D-20, 1.6D-14, r^2= 1.4D+01 + MO Center= -1.9D-17, 8.3D-17, 1.1D-14, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -7.714747 2 Li s 20 7.714747 1 Li s - 33 7.449236 2 Li s 10 -7.449236 1 Li s - 36 -3.547005 2 Li pz 13 -3.547005 1 Li pz - 29 -2.555957 2 Li s 6 2.555957 1 Li s - 46 1.968136 2 Li pz 23 1.968136 1 Li pz - + 14 -7.714747 1 Li s 37 7.714747 2 Li s + 10 7.449236 1 Li s 33 -7.449236 2 Li s + 36 3.547005 2 Li pz 13 3.547005 1 Li pz + 6 -2.555957 1 Li s 29 2.555957 2 Li s + 40 -1.968136 2 Li pz 17 -1.968136 1 Li pz + Vector 27 Occ=0.000000D+00 E= 3.820906D-01 Symmetry=a1g - MO Center= 5.4D-17, -2.5D-17, 1.4D-14, r^2= 9.3D+00 + MO Center= 5.6D-15, 1.7D-16, -1.3D-14, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.962450 1 Li pz 32 -0.962450 2 Li pz - 36 0.896875 2 Li pz 13 -0.896875 1 Li pz - 5 -0.677681 1 Li pz 28 0.677681 2 Li pz - 46 -0.429857 2 Li pz 23 0.429857 1 Li pz - 42 -0.408459 2 Li dzz 19 -0.408459 1 Li dzz - + 9 -0.962450 1 Li pz 32 0.962450 2 Li pz + 13 0.896875 1 Li pz 36 -0.896875 2 Li pz + 5 0.677681 1 Li pz 28 -0.677681 2 Li pz + 40 0.429857 2 Li pz 17 -0.429857 1 Li pz + 46 0.408459 2 Li dzz 23 0.408459 1 Li dzz + Vector 28 Occ=0.000000D+00 E= 3.864818D-01 Symmetry=eu - MO Center= 3.3D-16, -3.1D-16, 5.2D-16, r^2= 4.6D+00 + MO Center= 1.5D-19, -8.0D-17, 1.1D-16, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.096722 2 Li dyz 18 -1.096722 1 Li dyz - 31 0.157474 2 Li py 8 0.157474 1 Li py - + 22 1.097248 1 Li dyz 45 -1.097248 2 Li dyz + 31 -0.157550 2 Li py 8 -0.157550 1 Li py + Vector 29 Occ=0.000000D+00 E= 3.864818D-01 Symmetry=eu - MO Center= -2.3D-16, 1.1D-16, 1.2D-15, r^2= 4.6D+00 + MO Center= -6.0D-15, -1.2D-16, 1.1D-15, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -1.096722 2 Li dxz 16 1.096722 1 Li dxz - 30 -0.157474 2 Li px 7 -0.157474 1 Li px - + 43 1.097248 2 Li dxz 20 -1.097248 1 Li dxz + 30 0.157550 2 Li px 7 0.157550 1 Li px + Vector 30 Occ=0.000000D+00 E= 4.124265D-01 Symmetry=a2u - MO Center= -4.0D-20, -2.7D-19, 1.0D-14, r^2= 1.0D+01 + MO Center= 1.2D-16, -1.1D-16, -2.5D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 7.014715 2 Li s 20 -7.014715 1 Li s - 32 2.041776 2 Li pz 9 2.041776 1 Li pz - 46 -1.422459 2 Li pz 23 -1.422459 1 Li pz - 36 -1.117664 2 Li pz 13 -1.117664 1 Li pz - 5 -0.834814 1 Li pz 28 -0.834814 2 Li pz - + 14 7.014715 1 Li s 37 -7.014715 2 Li s + 32 -2.041776 2 Li pz 9 -2.041776 1 Li pz + 17 1.422459 1 Li pz 40 1.422459 2 Li pz + 36 1.117664 2 Li pz 13 1.117664 1 Li pz + 28 0.834814 2 Li pz 5 0.834814 1 Li pz + Vector 31 Occ=0.000000D+00 E= 4.216370D-01 Symmetry=b1g - MO Center= 8.3D-17, 1.0D-16, 5.6D-17, r^2= 4.3D+00 + MO Center= 2.6D-16, 4.3D-17, -8.5D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 40 0.594513 2 Li dyy 17 0.594513 1 Li dyy - 14 -0.594513 1 Li dxx 37 -0.594513 2 Li dxx - + 18 0.594513 1 Li dxx 41 0.594513 2 Li dxx + 21 -0.594513 1 Li dyy 44 -0.594513 2 Li dyy + Vector 32 Occ=0.000000D+00 E= 4.216370D-01 Symmetry=b2g - MO Center= 1.7D-15, 9.2D-16, -7.8D-16, r^2= 4.3D+00 + MO Center= -1.6D-16, 1.7D-16, -2.3D-15, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -1.189025 1 Li dxy 38 -1.189025 2 Li dxy - + 19 1.189025 1 Li dxy 42 1.189025 2 Li dxy + Vector 33 Occ=0.000000D+00 E= 4.350616D-01 Symmetry=eu - MO Center= -2.0D-15, -5.7D-16, 2.6D-13, r^2= 7.7D+00 + MO Center= -3.6D-17, -3.2D-17, 9.7D-14, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.920042 2 Li py 8 0.920042 1 Li py - 27 -0.821890 2 Li py 4 -0.821890 1 Li py - 35 -0.553059 2 Li py 12 -0.553059 1 Li py - 7 0.422843 1 Li px 30 0.422843 2 Li px - 3 -0.377733 1 Li px 26 -0.377733 2 Li px - + 30 -1.005283 2 Li px 7 -1.005283 1 Li px + 26 0.898037 2 Li px 3 0.898037 1 Li px + 34 0.604299 2 Li px 11 0.604299 1 Li px + 38 -0.163061 2 Li px 15 -0.163061 1 Li px + Vector 34 Occ=0.000000D+00 E= 4.350616D-01 Symmetry=eu - MO Center= -7.3D-19, -1.6D-18, -1.1D-13, r^2= 7.7D+00 + MO Center= -5.4D-18, 5.6D-17, 1.8D-13, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.920042 1 Li px 30 -0.920042 2 Li px - 3 0.821890 1 Li px 26 0.821890 2 Li px - 11 0.553059 1 Li px 34 0.553059 2 Li px - 31 0.422843 2 Li py 8 0.422843 1 Li py - 27 -0.377733 2 Li py 4 -0.377733 1 Li py - + 31 -1.005283 2 Li py 8 -1.005283 1 Li py + 27 0.898037 2 Li py 4 0.898037 1 Li py + 35 0.604299 2 Li py 12 0.604299 1 Li py + 39 -0.163061 2 Li py 16 -0.163061 1 Li py + Vector 35 Occ=0.000000D+00 E= 4.368340D-01 Symmetry=eg - MO Center= -6.1D-17, 4.2D-17, -2.0D-13, r^2= 8.4D+00 + MO Center= 1.3D-16, 1.4D-16, -1.3D-13, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.031233 2 Li px 7 -1.031233 1 Li px - 34 -0.864693 2 Li px 11 0.864693 1 Li px - 8 0.795875 1 Li py 31 -0.795875 2 Li py - 26 -0.712834 2 Li px 3 0.712834 1 Li px - 12 -0.667344 1 Li py 35 0.667344 2 Li py - + 8 -1.006148 1 Li py 31 1.006148 2 Li py + 12 0.843659 1 Li py 35 -0.843659 2 Li py + 7 -0.827360 1 Li px 30 0.827360 2 Li px + 4 0.695494 1 Li py 27 -0.695494 2 Li py + 11 0.693744 1 Li px 34 -0.693744 2 Li px + Vector 36 Occ=0.000000D+00 E= 4.368340D-01 Symmetry=eg - MO Center= 1.4D-24, 1.9D-24, 5.1D-14, r^2= 8.4D+00 + MO Center= 4.4D-17, -3.6D-17, -1.4D-13, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.031233 1 Li py 31 -1.031233 2 Li py - 12 -0.864693 1 Li py 35 0.864693 2 Li py - 30 -0.795875 2 Li px 7 0.795875 1 Li px - 4 -0.712834 1 Li py 27 0.712834 2 Li py - 34 0.667344 2 Li px 11 -0.667344 1 Li px - + 7 -1.006148 1 Li px 30 1.006148 2 Li px + 11 0.843659 1 Li px 34 -0.843659 2 Li px + 8 0.827360 1 Li py 31 -0.827360 2 Li py + 3 0.695494 1 Li px 26 -0.695494 2 Li px + 12 -0.693744 1 Li py 35 0.693744 2 Li py + Vector 37 Occ=0.000000D+00 E= 4.849950D-01 Symmetry=b1u - MO Center= 1.8D-16, -2.1D-16, 5.6D-16, r^2= 4.5D+00 + MO Center= -1.3D-18, -1.0D-16, 2.4D-15, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -1.263890 2 Li dxy 15 1.263890 1 Li dxy - + 42 1.263890 2 Li dxy 19 -1.263890 1 Li dxy + Vector 38 Occ=0.000000D+00 E= 4.849950D-01 Symmetry=b2u - MO Center= 7.2D-17, 4.4D-16, -5.1D-16, r^2= 4.5D+00 + MO Center= 2.1D-17, -4.9D-17, 8.4D-15, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.631945 1 Li dyy 40 -0.631945 2 Li dyy - 37 0.631945 2 Li dxx 14 -0.631945 1 Li dxx - + 44 -0.631945 2 Li dyy 41 0.631945 2 Li dxx + 18 -0.631945 1 Li dxx 21 0.631945 1 Li dyy + Vector 39 Occ=0.000000D+00 E= 5.627545D-01 Symmetry=a1g - MO Center= -3.2D-17, 4.1D-17, -6.4D-15, r^2= 6.8D+00 + MO Center= 3.8D-17, -4.2D-17, 9.4D-15, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.241219 1 Li s 29 1.241219 2 Li s + 29 1.241219 2 Li s 6 1.241219 1 Li s 33 -0.782466 2 Li s 10 -0.782466 1 Li s - 19 -0.776717 1 Li dzz 42 -0.776717 2 Li dzz - 9 -0.684342 1 Li pz 32 0.684342 2 Li pz + 46 -0.776717 2 Li dzz 23 -0.776717 1 Li dzz + 32 0.684342 2 Li pz 9 -0.684342 1 Li pz 28 -0.669340 2 Li pz 5 0.669340 1 Li pz - + center of mass -------------- @@ -2011,28 +1961,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 98.123367355518 0.000000000000 0.000000000000 - 0.000000000000 98.123367355518 0.000000000000 + 98.123367355902 0.000000000000 0.000000000000 + 0.000000000000 98.123367355902 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -3.000000 -3.000000 6.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - + 2 2 0 0 -12.479401 -6.239700 -6.239700 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -12.479401 -6.239700 -6.239700 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -3.714626 -22.835798 -22.835798 41.956970 - + Parallel integral file used 4 records with 0 large values @@ -2043,23 +1993,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 2 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 li 3.0000 0.00000000 0.00000000 -1.39935401 2 li 3.0000 0.00000000 0.00000000 1.39935401 - + Atomic Mass ----------- - + li 7.016000 - + Effective nuclear repulsion energy (a.u.) 1.7017120726 @@ -2068,34 +2018,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D4h Group number 28 Group order 16 No. of unique centers 1 - + Symmetry unique atoms - + 1 - + + NWChem DFT Module ----------------- - - + + The DFT is already converged - Total DFT energy = -14.855999461173 + Total DFT energy = -14.855999461172 + + - - NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -2109,18 +2060,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 x y z x y z 1 li 0.000000 0.000000 -2.644396 0.000000 0.000000 0.000030 2 li 0.000000 0.000000 2.644396 0.000000 0.000000 -0.000030 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.11 | ---------------------------------------- | WALL | 0.00 | 0.11 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -14.85599946 -2.7D-05 0.00003 0.00003 0.01819 0.03150 2.5 +@ 2 -14.85599946 -2.7D-05 0.00003 0.00003 0.01819 0.03150 1.4 ok ok @@ -2129,17 +2080,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 2.79871 -0.00003 - + + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2157,13 +2109,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- mPW91 Exchange Functional 1.000 - WARNING: Sum of local correlation is 0.000000000000000E+000 - Sum of components do not equal unity. - + Grid Information ---------------- Grid used for XC integration: medium @@ -2175,7 +2125,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 49 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2190,7 +2140,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2204,408 +2154,404 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g 6 b1u 7 b2g 8 b2u 9 eg 10 eu - + Orbital symmetries: - + 1 a1g 2 a2u 3 a1g 4 a2u 5 eu 6 eu 7 a1g 8 a1g 9 eg 10 eg 11 a2u 12 eu 13 eu - - Time after variat. SCF: 1.2 - Time prior to 1st pass: 1.2 + + Time after variat. SCF: 1.0 + Time prior to 1st pass: 1.0 #quartets = 1.511D+04 #integrals = 1.160D+05 #direct = 0.0% #cached =100.0% - Integral file = ./li2freq.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/li2freq.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 32675 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./li2freq.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/li2freq.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 3 Max. recs in file = 174259 + Max. records in memory = 3 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.94 12937209 - Stack Space remaining (MW): 13.11 13106853 + Heap Space remaining (MW): 16.21 16214009 + Stack Space remaining (MW): 16.38 16383653 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -14.8559994898 -1.66D+01 2.41D-05 4.65D-08 1.3 - d= 0,ls=0.0,diis 2 -14.8559994952 -5.40D-09 5.90D-06 4.08D-09 1.4 + d= 0,ls=0.0,diis 1 -14.8559994898 -1.66D+01 2.41D-05 4.65D-08 1.1 + d= 0,ls=0.0,diis 2 -14.8559994952 -5.40D-09 5.90D-06 4.08D-09 1.1 Total DFT energy = -14.855999495233 - One electron energy = -22.944551346798 - Coulomb energy = 9.919777185635 + One electron energy = -22.944551346796 + Coulomb energy = 9.919777185634 Exchange-Corr. energy = -3.532193028393 - Nuclear repulsion energy = 1.700967694323 + Nuclear repulsion energy = 1.700967694322 Numeric. integr. density = 6.000000074266 Total iterative time = 0.1s - + DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.848234D+00 Symmetry=a1g - MO Center= -8.2D-17, 4.3D-17, 3.8D-12, r^2= 2.1D+00 + MO Center= 7.3D-19, 1.6D-17, -4.7D-12, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -0.436628 2 Li s 1 -0.436628 1 Li s - 25 -0.296603 2 Li s 2 -0.296603 1 Li s - + 1 -0.436628 1 Li s 24 -0.436628 2 Li s + 2 -0.296603 1 Li s 25 -0.296603 2 Li s + Vector 2 Occ=2.000000D+00 E=-1.848065D+00 Symmetry=a2u - MO Center= -1.5D-31, -5.1D-32, -3.8D-12, r^2= 2.1D+00 + MO Center= -8.1D-22, -4.0D-22, 4.7D-12, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.437639 1 Li s 24 -0.437639 2 Li s - 2 0.292431 1 Li s 25 -0.292431 2 Li s - 20 0.205858 1 Li s 43 -0.205858 2 Li s - + 24 -0.437639 2 Li s 1 0.437639 1 Li s + 25 -0.292431 2 Li s 2 0.292431 1 Li s + 37 -0.205858 2 Li s 14 0.205858 1 Li s + Vector 3 Occ=2.000000D+00 E=-9.841902D-02 Symmetry=a1g - MO Center= -1.4D-32, 7.6D-33, 7.8D-17, r^2= 5.7D+00 + MO Center= 1.1D-35, 2.6D-34, -5.6D-17, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.328228 1 Li s 29 0.328228 2 Li s - 33 0.210437 2 Li s 10 0.210437 1 Li s - + 6 -0.328228 1 Li s 29 -0.328228 2 Li s + 10 -0.210437 1 Li s 33 -0.210437 2 Li s + Vector 4 Occ=0.000000D+00 E=-5.284230D-02 Symmetry=a2u - MO Center= 2.7D-17, -3.2D-17, -1.8D-15, r^2= 1.3D+01 + MO Center= 2.9D-17, -2.7D-17, -4.4D-16, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -1.031563 2 Li s 20 1.031563 1 Li s - 6 0.301096 1 Li s 29 -0.301096 2 Li s - 13 -0.210762 1 Li pz 36 -0.210762 2 Li pz - 23 0.188722 1 Li pz 46 0.188722 2 Li pz - 33 -0.171754 2 Li s 10 0.171754 1 Li s - + 37 -1.031563 2 Li s 14 1.031563 1 Li s + 29 -0.301096 2 Li s 6 0.301096 1 Li s + 36 -0.210762 2 Li pz 13 -0.210762 1 Li pz + 40 0.188722 2 Li pz 17 0.188722 1 Li pz + 10 0.171754 1 Li s 33 -0.171754 2 Li s + Vector 5 Occ=0.000000D+00 E=-3.132070D-02 Symmetry=eu - MO Center= 1.5D-16, -3.4D-16, -6.5D-16, r^2= 1.3D+01 + MO Center= -5.2D-17, -4.6D-17, -5.0D-16, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.235753 1 Li py 31 -0.235753 2 Li py - 35 -0.220379 2 Li py 12 -0.220379 1 Li py - + 31 -0.238058 2 Li py 8 -0.238058 1 Li py + 12 -0.222533 1 Li py 35 -0.222533 2 Li py + Vector 6 Occ=0.000000D+00 E=-3.132070D-02 Symmetry=eu - MO Center= 1.4D-16, 6.8D-17, 5.6D-16, r^2= 1.3D+01 + MO Center= -1.3D-23, -2.3D-24, -1.1D-16, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.235753 1 Li px 30 0.235753 2 Li px - 34 0.220379 2 Li px 11 0.220379 1 Li px - + 7 0.238058 1 Li px 30 0.238058 2 Li px + 11 0.222533 1 Li px 34 0.222533 2 Li px + Vector 7 Occ=0.000000D+00 E=-2.319883D-02 Symmetry=a1g - MO Center= -2.4D-17, -1.3D-16, 2.2D-14, r^2= 2.0D+01 + MO Center= 3.9D-17, 1.7D-16, 2.4D-15, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 -0.304358 1 Li pz 36 0.304358 2 Li pz - 20 0.268934 1 Li s 43 0.268934 2 Li s + 14 0.268934 1 Li s 37 0.268934 2 Li s 9 -0.249215 1 Li pz 32 0.249215 2 Li pz - 46 0.182469 2 Li pz 23 -0.182469 1 Li pz - + 40 0.182469 2 Li pz 17 -0.182469 1 Li pz + Vector 8 Occ=0.000000D+00 E= 2.532396D-03 Symmetry=a1g - MO Center= -1.9D-16, 2.5D-16, -5.6D-17, r^2= 3.9D+01 + MO Center= -9.3D-18, 5.2D-17, -5.9D-16, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.800347 2 Li s 10 -0.800347 1 Li s - 43 0.781947 2 Li s 20 0.781947 1 Li s - 23 0.379866 1 Li pz 46 -0.379866 2 Li pz - 13 0.322006 1 Li pz 36 -0.322006 2 Li pz - + 10 0.800347 1 Li s 33 0.800347 2 Li s + 37 -0.781947 2 Li s 14 -0.781947 1 Li s + 40 0.379866 2 Li pz 17 -0.379866 1 Li pz + 13 -0.322006 1 Li pz 36 0.322006 2 Li pz + Vector 9 Occ=0.000000D+00 E= 3.196386D-03 Symmetry=eg - MO Center= -3.3D-18, -5.2D-18, -4.7D-15, r^2= 4.2D+01 + MO Center= 4.5D-19, 3.2D-19, 1.8D-15, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.441698 1 Li px 44 1.441698 2 Li px - 34 0.456835 2 Li px 11 -0.456835 1 Li px - 22 -0.323593 1 Li py 45 0.323593 2 Li py - + 38 -1.421716 2 Li px 15 1.421716 1 Li px + 11 0.450503 1 Li px 34 -0.450503 2 Li px + 39 0.402407 2 Li py 16 -0.402407 1 Li py + Vector 10 Occ=0.000000D+00 E= 3.196386D-03 Symmetry=eg - MO Center= -1.1D-21, 5.1D-21, 4.4D-16, r^2= 4.2D+01 + MO Center= 1.9D-19, -3.0D-19, 9.8D-15, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.441698 1 Li py 45 -1.441698 2 Li py - 35 -0.456835 2 Li py 12 0.456835 1 Li py - 44 0.323593 2 Li px 21 -0.323593 1 Li px - + 39 1.421716 2 Li py 16 -1.421716 1 Li py + 12 -0.450503 1 Li py 35 0.450503 2 Li py + 38 0.402407 2 Li px 15 -0.402407 1 Li px + Vector 11 Occ=0.000000D+00 E= 5.173057D-03 Symmetry=a2u - MO Center= 3.1D-19, 6.9D-20, -5.3D-14, r^2= 6.7D+01 + MO Center= 3.0D-18, -4.9D-18, -1.7D-13, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -10.329248 2 Li s 20 10.329248 1 Li s - 23 3.059457 1 Li pz 46 3.059457 2 Li pz - 10 0.686122 1 Li s 33 -0.686122 2 Li s - 29 -0.165925 2 Li s 6 0.165925 1 Li s - + 14 -10.329248 1 Li s 37 10.329248 2 Li s + 17 -3.059457 1 Li pz 40 -3.059457 2 Li pz + 33 0.686122 2 Li s 10 -0.686122 1 Li s + 6 -0.165925 1 Li s 29 0.165925 2 Li s + Vector 12 Occ=0.000000D+00 E= 9.095773D-03 Symmetry=eu - MO Center= -7.1D-17, 8.9D-17, 5.4D-15, r^2= 5.4D+01 + MO Center= -1.4D-20, -5.1D-21, -3.9D-15, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.558447 2 Li px 21 0.558447 1 Li px - 22 -0.261246 1 Li py 45 -0.261246 2 Li py - 34 -0.260225 2 Li px 11 -0.260225 1 Li px - + 15 -0.577712 1 Li px 38 -0.577712 2 Li px + 34 0.269202 2 Li px 11 0.269202 1 Li px + 16 -0.215317 1 Li py 39 -0.215317 2 Li py + Vector 13 Occ=0.000000D+00 E= 9.095773D-03 Symmetry=eu - MO Center= 1.0D-16, 1.0D-16, 5.5D-15, r^2= 5.4D+01 + MO Center= -1.0D-17, -4.4D-17, -3.8D-15, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.558447 2 Li py 22 0.558447 1 Li py - 44 0.261246 2 Li px 21 0.261246 1 Li px - 12 -0.260225 1 Li py 35 -0.260225 2 Li py - + 16 0.577712 1 Li py 39 0.577712 2 Li py + 35 -0.269202 2 Li py 12 -0.269202 1 Li py + 38 -0.215317 2 Li px 15 -0.215317 1 Li px + Vector 14 Occ=0.000000D+00 E= 1.348178D-02 Symmetry=a1g - MO Center= -1.8D-17, 4.5D-17, -3.6D-14, r^2= 7.0D+01 + MO Center= -3.5D-18, 4.1D-18, 1.9D-13, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 1.720379 1 Li pz 46 -1.720379 2 Li pz - 43 -0.306608 2 Li s 20 -0.306608 1 Li s - 9 -0.162570 1 Li pz 32 0.162570 2 Li pz - + 40 1.720379 2 Li pz 17 -1.720379 1 Li pz + 14 0.306608 1 Li s 37 0.306608 2 Li s + 32 -0.162570 2 Li pz 9 0.162570 1 Li pz + Vector 15 Occ=0.000000D+00 E= 2.526239D-02 Symmetry=a2u - MO Center= 7.7D-17, -2.0D-17, 2.5D-12, r^2= 8.0D+01 + MO Center= -5.9D-17, -1.3D-17, -8.5D-14, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 61.279464 2 Li s 20 -61.279464 1 Li s - 23 -14.167658 1 Li pz 46 -14.167658 2 Li pz + 14 -61.279464 1 Li s 37 61.279464 2 Li s + 17 -14.167658 1 Li pz 40 -14.167658 2 Li pz 36 -0.820148 2 Li pz 13 -0.820148 1 Li pz - 10 -0.314513 1 Li s 33 0.314513 2 Li s - + 33 0.314513 2 Li s 10 -0.314513 1 Li s + Vector 16 Occ=0.000000D+00 E= 3.019682D-02 Symmetry=eg - MO Center= -9.8D-17, -9.7D-18, -2.2D-15, r^2= 5.0D+01 + MO Center= -5.3D-18, 2.8D-17, -4.0D-15, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.132355 1 Li py 45 -2.132355 2 Li py - 12 -1.046726 1 Li py 35 1.046726 2 Li py - 21 -0.405853 1 Li px 44 0.405853 2 Li px - 11 0.199224 1 Li px 34 -0.199224 2 Li px - 8 -0.190414 1 Li py 31 0.190414 2 Li py - + 15 1.690347 1 Li px 38 -1.690347 2 Li px + 16 -1.361757 1 Li py 39 1.361757 2 Li py + 11 -0.829754 1 Li px 34 0.829754 2 Li px + 12 0.668456 1 Li py 35 -0.668456 2 Li py + 7 -0.150944 1 Li px 30 0.150944 2 Li px + Vector 17 Occ=0.000000D+00 E= 3.019682D-02 Symmetry=eg - MO Center= 2.3D-17, 1.2D-16, -4.0D-15, r^2= 5.0D+01 + MO Center= -4.1D-20, -5.1D-20, 1.3D-15, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -2.132355 1 Li px 44 2.132355 2 Li px - 34 -1.046726 2 Li px 11 1.046726 1 Li px - 22 -0.405853 1 Li py 45 0.405853 2 Li py - 12 0.199224 1 Li py 35 -0.199224 2 Li py - 7 0.190414 1 Li px 30 -0.190414 2 Li px - + 39 1.690347 2 Li py 16 -1.690347 1 Li py + 38 1.361757 2 Li px 15 -1.361757 1 Li px + 35 -0.829754 2 Li py 12 0.829754 1 Li py + 34 -0.668456 2 Li px 11 0.668456 1 Li px + 31 -0.150944 2 Li py 8 0.150944 1 Li py + Vector 18 Occ=0.000000D+00 E= 5.494327D-02 Symmetry=a2u - MO Center= -2.9D-18, 1.2D-17, -1.2D-15, r^2= 4.1D+01 + MO Center= -9.3D-17, -2.2D-17, -3.6D-14, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 8.639143 2 Li s 10 -8.639143 1 Li s - 43 -7.719539 2 Li s 20 7.719539 1 Li s - 36 -4.721576 2 Li pz 13 -4.721576 1 Li pz - 23 2.343691 1 Li pz 46 2.343691 2 Li pz - 9 0.210854 1 Li pz 32 0.210854 2 Li pz - + 33 -8.639143 2 Li s 10 8.639143 1 Li s + 37 7.719539 2 Li s 14 -7.719539 1 Li s + 36 4.721576 2 Li pz 13 4.721576 1 Li pz + 40 -2.343691 2 Li pz 17 -2.343691 1 Li pz + 9 -0.210854 1 Li pz 32 -0.210854 2 Li pz + Vector 19 Occ=0.000000D+00 E= 7.568520D-02 Symmetry=a1g - MO Center= -7.5D-18, -1.7D-17, 3.5D-13, r^2= 3.4D+01 + MO Center= -1.7D-16, 2.2D-16, 1.2D-13, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 -1.561484 1 Li pz 36 1.561484 2 Li pz - 46 -1.224530 2 Li pz 23 1.224530 1 Li pz + 40 -1.224530 2 Li pz 17 1.224530 1 Li pz 32 -0.650165 2 Li pz 9 0.650165 1 Li pz 6 0.458075 1 Li s 29 0.458075 2 Li s 10 -0.228424 1 Li s 33 -0.228424 2 Li s - + Vector 20 Occ=0.000000D+00 E= 8.536586D-02 Symmetry=eu - MO Center= -4.3D-17, -7.5D-17, 5.8D-15, r^2= 2.8D+01 + MO Center= 2.4D-17, -7.9D-17, 1.3D-15, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.110272 2 Li py 12 1.110272 1 Li py - 31 -0.840581 2 Li py 8 -0.840581 1 Li py - 45 -0.435925 2 Li py 22 -0.435925 1 Li py - 34 -0.297318 2 Li px 11 -0.297318 1 Li px - 30 0.225098 2 Li px 7 0.225098 1 Li px - + 35 1.099921 2 Li py 12 1.099921 1 Li py + 8 -0.832744 1 Li py 31 -0.832744 2 Li py + 39 -0.431861 2 Li py 16 -0.431861 1 Li py + 34 -0.333580 2 Li px 11 -0.333580 1 Li px + 7 0.252552 1 Li px 30 0.252552 2 Li px + Vector 21 Occ=0.000000D+00 E= 8.536586D-02 Symmetry=eu - MO Center= -3.6D-16, -5.3D-18, -7.1D-15, r^2= 2.8D+01 + MO Center= -8.7D-17, 1.1D-16, -1.5D-14, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -1.110272 1 Li px 34 -1.110272 2 Li px - 7 0.840581 1 Li px 30 0.840581 2 Li px - 21 0.435925 1 Li px 44 0.435925 2 Li px - 35 -0.297318 2 Li py 12 -0.297318 1 Li py - 31 0.225098 2 Li py 8 0.225098 1 Li py - + 11 1.099921 1 Li px 34 1.099921 2 Li px + 7 -0.832744 1 Li px 30 -0.832744 2 Li px + 15 -0.431861 1 Li px 38 -0.431861 2 Li px + 12 0.333580 1 Li py 35 0.333580 2 Li py + 8 -0.252552 1 Li py 31 -0.252552 2 Li py + Vector 22 Occ=0.000000D+00 E= 8.823499D-02 Symmetry=a1g - MO Center= 3.5D-16, 2.3D-16, 1.1D-14, r^2= 2.5D+01 + MO Center= 2.6D-16, 9.1D-17, 6.3D-14, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 2.144195 1 Li s 33 2.144195 2 Li s - 29 -1.883630 2 Li s 6 -1.883630 1 Li s - 20 -0.697521 1 Li s 43 -0.697521 2 Li s - 9 0.356634 1 Li pz 32 -0.356634 2 Li pz - 13 -0.297111 1 Li pz 36 0.297111 2 Li pz - + 10 -2.144195 1 Li s 33 -2.144195 2 Li s + 6 1.883630 1 Li s 29 1.883630 2 Li s + 37 0.697521 2 Li s 14 0.697521 1 Li s + 32 0.356634 2 Li pz 9 -0.356634 1 Li pz + 36 -0.297111 2 Li pz 13 0.297111 1 Li pz + Vector 23 Occ=0.000000D+00 E= 1.079379D-01 Symmetry=eg - MO Center= 7.3D-17, -6.2D-18, -3.1D-15, r^2= 2.5D+01 + MO Center= -8.7D-17, -2.0D-17, 6.6D-15, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.998109 1 Li py 35 1.998109 2 Li py - 22 1.292805 1 Li py 45 -1.292805 2 Li py - 8 1.143131 1 Li py 31 -1.143131 2 Li py - 34 -0.215569 2 Li px 11 0.215569 1 Li px - + 35 1.932091 2 Li py 12 -1.932091 1 Li py + 39 -1.250091 2 Li py 16 1.250091 1 Li py + 31 -1.105362 2 Li py 8 1.105362 1 Li py + 34 0.553112 2 Li px 11 -0.553112 1 Li px + 38 -0.357871 2 Li px 15 0.357871 1 Li px + Vector 24 Occ=0.000000D+00 E= 1.079379D-01 Symmetry=eg - MO Center= 2.5D-21, 2.7D-22, 7.3D-15, r^2= 2.5D+01 + MO Center= -2.2D-20, 6.2D-21, 4.3D-15, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.998109 2 Li px 11 -1.998109 1 Li px - 44 -1.292805 2 Li px 21 1.292805 1 Li px - 30 -1.143131 2 Li px 7 1.143131 1 Li px - 35 0.215569 2 Li py 12 -0.215569 1 Li py - + 34 1.932091 2 Li px 11 -1.932091 1 Li px + 38 -1.250091 2 Li px 15 1.250091 1 Li px + 30 -1.105362 2 Li px 7 1.105362 1 Li px + 12 0.553112 1 Li py 35 -0.553112 2 Li py + 16 -0.357871 1 Li py 39 0.357871 2 Li py + Vector 25 Occ=0.000000D+00 E= 1.107169D-01 Symmetry=a2u - MO Center= -4.0D-17, 7.2D-18, 7.2D-14, r^2= 2.7D+01 + MO Center= -2.0D-18, 1.8D-18, -5.4D-14, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 30.331727 1 Li s 43 -30.331727 2 Li s - 10 -7.707433 1 Li s 33 7.707433 2 Li s - 46 6.728091 2 Li pz 23 6.728091 1 Li pz + 14 30.331727 1 Li s 37 -30.331727 2 Li s + 33 7.707433 2 Li s 10 -7.707433 1 Li s + 40 6.728091 2 Li pz 17 6.728091 1 Li pz 36 -1.646545 2 Li pz 13 -1.646545 1 Li pz 29 -1.379374 2 Li s 6 1.379374 1 Li s - + Vector 26 Occ=0.000000D+00 E= 1.851611D-01 Symmetry=a2u - MO Center= -1.1D-16, -1.2D-16, 1.6D-14, r^2= 1.4D+01 + MO Center= -5.9D-19, 4.0D-19, -1.1D-14, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 7.717970 2 Li s 20 -7.717970 1 Li s - 33 -7.443261 2 Li s 10 7.443261 1 Li s - 13 3.545221 1 Li pz 36 3.545221 2 Li pz - 29 2.553433 2 Li s 6 -2.553433 1 Li s - 46 -1.969606 2 Li pz 23 -1.969606 1 Li pz - + 14 7.717970 1 Li s 37 -7.717970 2 Li s + 10 -7.443261 1 Li s 33 7.443261 2 Li s + 13 -3.545221 1 Li pz 36 -3.545221 2 Li pz + 6 2.553433 1 Li s 29 -2.553433 2 Li s + 17 1.969606 1 Li pz 40 1.969606 2 Li pz + Vector 27 Occ=0.000000D+00 E= 3.821356D-01 Symmetry=a1g - MO Center= -2.9D-16, -1.2D-15, 3.8D-15, r^2= 9.3D+00 + MO Center= 1.8D-15, -3.4D-15, 1.2D-14, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.962097 1 Li pz 32 -0.962097 2 Li pz - 13 -0.896550 1 Li pz 36 0.896550 2 Li pz - 28 0.677477 2 Li pz 5 -0.677477 1 Li pz - 46 -0.429699 2 Li pz 23 0.429699 1 Li pz - 19 -0.408989 1 Li dzz 42 -0.408989 2 Li dzz - + 32 0.962097 2 Li pz 9 -0.962097 1 Li pz + 36 -0.896550 2 Li pz 13 0.896550 1 Li pz + 28 -0.677477 2 Li pz 5 0.677477 1 Li pz + 17 -0.429699 1 Li pz 40 0.429699 2 Li pz + 23 0.408989 1 Li dzz 46 0.408989 2 Li dzz + Vector 28 Occ=0.000000D+00 E= 3.864377D-01 Symmetry=eu - MO Center= 4.4D-16, 1.1D-16, 1.2D-15, r^2= 4.6D+00 + MO Center= 6.8D-16, 1.6D-15, 5.6D-16, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -1.063802 2 Li dxz 16 1.063802 1 Li dxz - 41 -0.268970 2 Li dyz 18 0.268970 1 Li dyz - 7 -0.151379 1 Li px 30 -0.151379 2 Li px - + 45 -0.977285 2 Li dyz 22 0.977285 1 Li dyz + 20 0.498932 1 Li dxz 43 -0.498932 2 Li dxz + Vector 29 Occ=0.000000D+00 E= 3.864377D-01 Symmetry=eu - MO Center= -4.7D-16, 1.5D-15, 8.0D-16, r^2= 4.6D+00 + MO Center= -2.7D-15, 1.4D-15, 1.1D-16, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.063802 2 Li dyz 18 -1.063802 1 Li dyz - 39 -0.268970 2 Li dxz 16 0.268970 1 Li dxz - 31 0.151379 2 Li py 8 0.151379 1 Li py - + 20 -0.977285 1 Li dxz 43 0.977285 2 Li dxz + 22 0.498932 1 Li dyz 45 -0.498932 2 Li dyz + Vector 30 Occ=0.000000D+00 E= 4.123967D-01 Symmetry=a2u - MO Center= 3.9D-19, -1.6D-18, -2.3D-15, r^2= 1.0D+01 + MO Center= -8.0D-19, 7.2D-19, -1.9D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -6.998897 1 Li s 43 6.998897 2 Li s - 32 2.040792 2 Li pz 9 2.040792 1 Li pz - 23 -1.419480 1 Li pz 46 -1.419480 2 Li pz - 13 -1.118634 1 Li pz 36 -1.118634 2 Li pz - 5 -0.835157 1 Li pz 28 -0.835157 2 Li pz - + 14 6.998897 1 Li s 37 -6.998897 2 Li s + 9 -2.040792 1 Li pz 32 -2.040792 2 Li pz + 40 1.419480 2 Li pz 17 1.419480 1 Li pz + 13 1.118634 1 Li pz 36 1.118634 2 Li pz + 5 0.835157 1 Li pz 28 0.835157 2 Li pz + Vector 31 Occ=0.000000D+00 E= 4.216710D-01 Symmetry=b1g - MO Center= 1.5D-16, -3.0D-16, -5.6D-17, r^2= 4.3D+00 + MO Center= 5.9D-17, -6.8D-17, 0.0D+00, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.594554 1 Li dyy 40 0.594554 2 Li dyy - 14 -0.594554 1 Li dxx 37 -0.594554 2 Li dxx - + 18 0.594554 1 Li dxx 21 -0.594554 1 Li dyy + 41 0.594554 2 Li dxx 44 -0.594554 2 Li dyy + Vector 32 Occ=0.000000D+00 E= 4.216710D-01 Symmetry=b2g - MO Center= 1.6D-16, -1.9D-16, 2.2D-16, r^2= 4.3D+00 + MO Center= 1.4D-16, -1.1D-16, -4.4D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -1.189109 2 Li dxy 15 -1.189109 1 Li dxy - + 19 -1.189109 1 Li dxy 42 -1.189109 2 Li dxy + Vector 33 Occ=0.000000D+00 E= 4.350463D-01 Symmetry=eu - MO Center= -2.6D-16, -7.4D-16, 4.4D-14, r^2= 7.7D+00 + MO Center= 1.9D-16, -5.9D-18, -1.5D-13, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.955377 2 Li py 8 0.955377 1 Li py - 27 -0.853182 2 Li py 4 -0.853182 1 Li py - 35 -0.574313 2 Li py 12 -0.574313 1 Li py - 30 0.336193 2 Li px 7 0.336193 1 Li px - 26 -0.300231 2 Li px 3 -0.300231 1 Li px - + 7 -1.012321 1 Li px 30 -1.012321 2 Li px + 3 0.904034 1 Li px 26 0.904034 2 Li px + 11 0.608544 1 Li px 34 0.608544 2 Li px + 15 -0.164194 1 Li px 38 -0.164194 2 Li px + Vector 34 Occ=0.000000D+00 E= 4.350463D-01 Symmetry=eu - MO Center= 8.2D-17, -2.9D-17, 3.5D-16, r^2= 7.7D+00 + MO Center= -5.4D-19, -1.7D-17, -7.0D-17, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.955377 2 Li px 7 0.955377 1 Li px - 26 -0.853182 2 Li px 3 -0.853182 1 Li px - 11 -0.574313 1 Li px 34 -0.574313 2 Li px - 31 -0.336193 2 Li py 8 -0.336193 1 Li py - 27 0.300231 2 Li py 4 0.300231 1 Li py - + 8 1.012321 1 Li py 31 1.012321 2 Li py + 27 -0.904034 2 Li py 4 -0.904034 1 Li py + 35 -0.608544 2 Li py 12 -0.608544 1 Li py + 16 0.164194 1 Li py 39 0.164194 2 Li py + Vector 35 Occ=0.000000D+00 E= 4.368068D-01 Symmetry=eg - MO Center= -8.9D-17, 8.7D-17, 7.1D-15, r^2= 8.4D+00 + MO Center= -2.5D-17, 1.0D-17, -2.6D-14, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.979846 1 Li px 30 -0.979846 2 Li px - 31 0.857917 2 Li py 8 -0.857917 1 Li py - 11 -0.821594 1 Li px 34 0.821594 2 Li px - 35 -0.719357 2 Li py 12 0.719357 1 Li py - 3 -0.677432 1 Li px 26 0.677432 2 Li px - + 8 -1.298689 1 Li py 31 1.298689 2 Li py + 12 1.088941 1 Li py 35 -1.088941 2 Li py + 4 0.897868 1 Li py 27 -0.897868 2 Li py + 16 -0.522245 1 Li py 39 0.522245 2 Li py + Vector 36 Occ=0.000000D+00 E= 4.368068D-01 Symmetry=eg - MO Center= -1.1D-16, 5.9D-17, -5.3D-14, r^2= 8.4D+00 + MO Center= 1.2D-16, -5.6D-17, 1.8D-13, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.979846 1 Li py 31 0.979846 2 Li py - 7 -0.857917 1 Li px 30 0.857917 2 Li px - 12 0.821594 1 Li py 35 -0.821594 2 Li py - 11 0.719357 1 Li px 34 -0.719357 2 Li px - 4 0.677432 1 Li py 27 -0.677432 2 Li py - + 30 1.298689 2 Li px 7 -1.298689 1 Li px + 34 -1.088941 2 Li px 11 1.088941 1 Li px + 26 -0.897868 2 Li px 3 0.897868 1 Li px + 38 0.522245 2 Li px 15 -0.522245 1 Li px + Vector 37 Occ=0.000000D+00 E= 4.849232D-01 Symmetry=b1u - MO Center= 1.4D-16, -1.9D-16, -2.2D-16, r^2= 4.5D+00 + MO Center= 1.3D-16, 6.3D-17, 5.6D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.263790 1 Li dxy 38 -1.263790 2 Li dxy - + 42 1.263790 2 Li dxy 19 -1.263790 1 Li dxy + Vector 38 Occ=0.000000D+00 E= 4.849233D-01 Symmetry=b2u - MO Center= 7.5D-17, -2.4D-16, -5.6D-17, r^2= 4.5D+00 + MO Center= -2.9D-17, 2.1D-17, 2.8D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.631895 1 Li dyy 37 0.631895 2 Li dxx - 40 -0.631895 2 Li dyy 14 -0.631895 1 Li dxx - + 41 0.631895 2 Li dxx 44 -0.631895 2 Li dyy + 18 -0.631895 1 Li dxx 21 0.631895 1 Li dyy + Vector 39 Occ=0.000000D+00 E= 5.625779D-01 Symmetry=a1g - MO Center= 1.1D-16, 2.3D-16, 2.6D-14, r^2= 6.8D+00 + MO Center= -1.8D-17, 1.5D-17, -2.8D-16, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.239652 1 Li s 29 1.239652 2 Li s - 10 -0.781693 1 Li s 33 -0.781693 2 Li s - 42 -0.775981 2 Li dzz 19 -0.775981 1 Li dzz - 32 0.684424 2 Li pz 9 -0.684424 1 Li pz - 5 0.669604 1 Li pz 28 -0.669604 2 Li pz - + 29 -1.239652 2 Li s 6 -1.239652 1 Li s + 33 0.781693 2 Li s 10 0.781693 1 Li s + 46 0.775981 2 Li dzz 23 0.775981 1 Li dzz + 32 -0.684424 2 Li pz 9 0.684424 1 Li pz + 28 0.669604 2 Li pz 5 -0.669604 1 Li pz + center of mass -------------- @@ -2613,28 +2559,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 98.209267737326 0.000000000000 0.000000000000 - 0.000000000000 98.209267737326 0.000000000000 + 98.209267737413 0.000000000000 0.000000000000 + 0.000000000000 98.209267737413 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -3.000000 -3.000000 6.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - + 2 2 0 0 -12.479153 -6.239576 -6.239576 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -12.479153 -6.239576 -6.239576 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -3.710568 -22.852134 -22.852134 41.993701 - + Parallel integral file used 4 records with 0 large values @@ -2645,23 +2591,23 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 3 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 li 3.0000 0.00000000 0.00000000 -1.39996640 2 li 3.0000 0.00000000 0.00000000 1.39996640 - + Atomic Mass ----------- - + li 7.016000 - + Effective nuclear repulsion energy (a.u.) 1.7009676943 @@ -2670,34 +2616,35 @@ File balance: exchanges= 0 moved= 0 time= 0.0 X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D4h Group number 28 Group order 16 No. of unique centers 1 - + Symmetry unique atoms - + 1 - + + NWChem DFT Module ----------------- - - + + The DFT is already converged Total DFT energy = -14.855999495233 - - + + NWChem DFT Gradient Module -------------------------- - - + + charge = 0.00 wavefunction = closed shell @@ -2711,18 +2658,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 x y z x y z 1 li 0.000000 0.000000 -2.645553 0.000000 0.000000 0.000002 2 li 0.000000 0.000000 2.645553 0.000000 0.000000 -0.000002 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.10 | + | CPU | 0.00 | 0.11 | ---------------------------------------- | WALL | 0.00 | 0.11 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -14.85599950 -3.4D-08 0.00000 0.00000 0.00067 0.00116 3.2 +@ 3 -14.85599950 -3.4D-08 0.00000 0.00000 0.00067 0.00116 1.8 ok ok ok ok @@ -2731,11 +2678,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 2.79993 0.00000 - + ---------------------- Optimization converged @@ -2744,7 +2691,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -14.85599950 -3.4D-08 0.00000 0.00000 0.00067 0.00116 3.2 +@ 3 -14.85599950 -3.4D-08 0.00000 0.00000 0.00067 0.00116 1.8 ok ok ok ok @@ -2753,28 +2700,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 2.79993 0.00000 - - - + + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 li 3.0000 0.00000000 0.00000000 -1.39996640 2 li 3.0000 0.00000000 0.00000000 1.39996640 - + Atomic Mass ----------- - + li 7.016000 - + Effective nuclear repulsion energy (a.u.) 1.7009676943 @@ -2783,34 +2730,34 @@ File balance: exchanges= 0 moved= 0 time= 0.0 X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D4h Group number 28 Group order 16 No. of unique centers 1 - + Symmetry unique atoms - + 1 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 2.79993 0.03697 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -2824,29 +2771,34 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 1.5s wall: 3.1s - - + Task times cpu: 1.2s wall: 1.8s + + NWChem Input Module ------------------- - - - - + + + + NWChem Nuclear Hessian and Frequency Analysis --------------------------------------------- - - - + + + NWChem Analytic Hessian ----------------------- - + + itol2e modified to match energy + convergence criterion. + NWChem DFT Module ----------------- - - + + Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -2864,13 +2816,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-07 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 1.00D-06 - + XC Information -------------- mPW91 Exchange Functional 1.000 - WARNING: Sum of local correlation is 0.000000000000000E+000 - Sum of components do not equal unity. - + Grid Information ---------------- Grid used for XC integration: fine @@ -2882,7 +2832,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 140 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2897,7 +2847,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -2911,377 +2861,383 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Time after variat. SCF: 1.6 - Time prior to 1st pass: 1.6 + Time after variat. SCF: 1.3 + Time prior to 1st pass: 1.3 - Grid_pts file = ./li2freq.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/li2freq.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 9 Max. recs in file = 174259 + Max. records in memory = 9 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.99 12993934 - Stack Space remaining (MW): 13.11 13106853 + Heap Space remaining (MW): 16.27 16270734 + Stack Space remaining (MW): 16.38 16383653 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -14.8559995757 -1.66D+01 5.72D-06 2.36D-09 1.8 - d= 0,ls=0.0,diis 2 -14.8559995755 2.26D-10 2.84D-06 2.45D-09 2.0 + d= 0,ls=0.0,diis 1 -14.8559995757 -1.66D+01 5.72D-06 2.36D-09 1.5 + d= 0,ls=0.0,diis 2 -14.8559995755 2.26D-10 2.84D-06 2.45D-09 1.7 Total DFT energy = -14.855999575510 - One electron energy = -22.944573894786 - Coulomb energy = 9.919800851608 + One electron energy = -22.944573894784 + Coulomb energy = 9.919800851607 Exchange-Corr. energy = -3.532194226654 - Nuclear repulsion energy = 1.700967694323 + Nuclear repulsion energy = 1.700967694322 Numeric. integr. density = 6.000000012187 - Total iterative time = 0.5s + Total iterative time = 0.4s + - DFT Final Molecular Orbital Analysis ------------------------------------ - + Vector 1 Occ=2.000000D+00 E=-1.848215D+00 - MO Center= -2.9D-17, -2.4D-17, -3.6D-11, r^2= 2.1D+00 + MO Center= -4.8D-17, 6.7D-18, 2.1D-11, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.436628 1 Li s 24 0.436628 2 Li s - 2 0.296603 1 Li s 25 0.296603 2 Li s - + 24 -0.436628 2 Li s 1 -0.436628 1 Li s + 25 -0.296603 2 Li s 2 -0.296603 1 Li s + Vector 2 Occ=2.000000D+00 E=-1.848046D+00 - MO Center= 1.8D-18, 2.9D-18, 3.6D-11, r^2= 2.1D+00 + MO Center= -5.0D-18, -3.7D-18, -2.1D-11, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -0.437639 2 Li s 1 0.437639 1 Li s - 25 -0.292431 2 Li s 2 0.292431 1 Li s - 43 -0.205854 2 Li s 20 0.205854 1 Li s - + 1 0.437639 1 Li s 24 -0.437639 2 Li s + 2 0.292431 1 Li s 25 -0.292431 2 Li s + 14 0.205854 1 Li s 37 -0.205854 2 Li s + Vector 3 Occ=2.000000D+00 E=-9.840650D-02 - MO Center= -7.0D-15, -6.7D-15, -9.8D-15, r^2= 5.7D+00 + MO Center= 1.9D-14, 6.6D-15, 2.9D-14, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.328196 1 Li s 29 0.328196 2 Li s - 33 0.210473 2 Li s 10 0.210473 1 Li s - + 29 0.328196 2 Li s 6 0.328196 1 Li s + 10 0.210473 1 Li s 33 0.210473 2 Li s + Vector 4 Occ=0.000000D+00 E=-5.283624D-02 - MO Center= 4.5D-15, -3.5D-14, 4.5D-14, r^2= 1.3D+01 + MO Center= 9.9D-14, 3.6D-14, 5.1D-14, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -1.034742 2 Li s 20 1.034742 1 Li s - 29 -0.301082 2 Li s 6 0.301082 1 Li s - 13 -0.210877 1 Li pz 36 -0.210877 2 Li pz - 46 0.189490 2 Li pz 23 0.189490 1 Li pz - 10 0.171528 1 Li s 33 -0.171528 2 Li s - + 37 1.034742 2 Li s 14 -1.034742 1 Li s + 29 0.301082 2 Li s 6 -0.301082 1 Li s + 13 0.210877 1 Li pz 36 0.210877 2 Li pz + 40 -0.189490 2 Li pz 17 -0.189490 1 Li pz + 10 -0.171528 1 Li s 33 0.171528 2 Li s + Vector 5 Occ=0.000000D+00 E=-3.131287D-02 - MO Center= -4.3D-12, -7.5D-13, 2.7D-12, r^2= 1.3D+01 + MO Center= 6.3D-17, -2.4D-16, 7.2D-14, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.238122 2 Li px 7 0.238122 1 Li px - 11 0.222665 1 Li px 34 0.222665 2 Li px - + 31 -0.227723 2 Li py 8 -0.227723 1 Li py + 12 -0.212942 1 Li py 35 -0.212942 2 Li py + Vector 6 Occ=0.000000D+00 E=-3.131287D-02 - MO Center= -5.5D-15, 3.2D-14, 5.3D-13, r^2= 1.3D+01 + MO Center= 2.0D-12, 7.2D-13, 2.2D-12, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 -0.238122 2 Li py 8 -0.238122 1 Li py - 12 -0.222665 1 Li py 35 -0.222665 2 Li py - + 30 0.227723 2 Li px 7 0.227723 1 Li px + 11 0.212942 1 Li px 34 0.212942 2 Li px + Vector 7 Occ=0.000000D+00 E=-2.318868D-02 - MO Center= -1.2D-12, -3.9D-13, 3.6D-13, r^2= 2.0D+01 + MO Center= 1.1D-12, 4.0D-13, -1.2D-13, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.304627 1 Li pz 36 -0.304627 2 Li pz - 43 -0.268802 2 Li s 20 -0.268802 1 Li s - 32 -0.249172 2 Li pz 9 0.249172 1 Li pz - 23 0.181738 1 Li pz 46 -0.181738 2 Li pz - + 13 -0.304627 1 Li pz 36 0.304627 2 Li pz + 37 0.268802 2 Li s 14 0.268802 1 Li s + 32 0.249172 2 Li pz 9 -0.249172 1 Li pz + 17 -0.181738 1 Li pz 40 0.181738 2 Li pz + Vector 8 Occ=0.000000D+00 E= 2.536647D-03 - MO Center= -1.8D-10, -2.8D-11, 3.3D-11, r^2= 3.9D+01 + MO Center= 7.9D-11, 2.8D-11, 1.9D-11, r^2= 3.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 -0.800397 1 Li s 33 -0.800397 2 Li s - 43 0.781752 2 Li s 20 0.781752 1 Li s - 46 -0.380947 2 Li pz 23 0.380947 1 Li pz - 36 -0.321861 2 Li pz 13 0.321861 1 Li pz - + 10 0.800397 1 Li s 33 0.800397 2 Li s + 37 -0.781752 2 Li s 14 -0.781752 1 Li s + 40 0.380947 2 Li pz 17 -0.380947 1 Li pz + 36 0.321861 2 Li pz 13 -0.321861 1 Li pz + Vector 9 Occ=0.000000D+00 E= 3.208789D-03 - MO Center= -1.3D-11, -1.3D-11, 4.8D-11, r^2= 4.2D+01 + MO Center= 3.9D-14, -1.1D-13, 1.8D-12, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 1.060907 2 Li px 21 -1.060907 1 Li px - 22 -1.026855 1 Li py 45 1.026855 2 Li py - 11 -0.336914 1 Li px 34 0.336914 2 Li px - 35 0.326100 2 Li py 12 -0.326100 1 Li py - + 39 1.390023 2 Li py 16 -1.390023 1 Li py + 38 -0.497786 2 Li px 15 0.497786 1 Li px + 12 -0.441432 1 Li py 35 0.441432 2 Li py + 11 0.158083 1 Li px 34 -0.158083 2 Li px + Vector 10 Occ=0.000000D+00 E= 3.208789D-03 - MO Center= 3.1D-12, -3.2D-12, 1.1D-10, r^2= 4.2D+01 + MO Center= 4.5D-11, 1.6D-11, 1.0D-10, r^2= 4.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 1.060907 2 Li py 22 -1.060907 1 Li py - 44 -1.026855 2 Li px 21 1.026855 1 Li px - 12 -0.336914 1 Li py 35 0.336914 2 Li py - 11 0.326100 1 Li px 34 -0.326100 2 Li px - + 38 -1.390023 2 Li px 15 1.390023 1 Li px + 39 -0.497786 2 Li py 16 0.497786 1 Li py + 11 0.441432 1 Li px 34 -0.441432 2 Li px + 12 0.158083 1 Li py 35 -0.158083 2 Li py + Vector 11 Occ=0.000000D+00 E= 5.229052D-03 - MO Center= 1.1D-11, 1.1D-11, -2.3D-11, r^2= 6.7D+01 + MO Center= -3.2D-11, -1.1D-11, -2.5D-11, r^2= 6.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 10.135969 2 Li s 20 -10.135969 1 Li s - 46 -3.014357 2 Li pz 23 -3.014357 1 Li pz - 10 -0.693291 1 Li s 33 0.693291 2 Li s - 6 -0.165536 1 Li s 29 0.165536 2 Li s - + 37 -10.135969 2 Li s 14 10.135969 1 Li s + 17 3.014357 1 Li pz 40 3.014357 2 Li pz + 10 0.693291 1 Li s 33 -0.693291 2 Li s + 6 0.165536 1 Li s 29 -0.165536 2 Li s + Vector 12 Occ=0.000000D+00 E= 9.106246D-03 - MO Center= 1.8D-10, 3.9D-11, -6.7D-11, r^2= 5.4D+01 + MO Center= 6.5D-15, -1.8D-14, -1.2D-12, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.602382 1 Li px 44 -0.602382 2 Li px - 34 0.280671 2 Li px 11 0.280671 1 Li px - + 16 0.580807 1 Li py 39 0.580807 2 Li py + 35 -0.270618 2 Li py 12 -0.270618 1 Li py + 15 -0.206754 1 Li px 38 -0.206754 2 Li px + Vector 13 Occ=0.000000D+00 E= 9.106246D-03 - MO Center= 2.3D-12, -1.0D-11, -1.7D-11, r^2= 5.4D+01 + MO Center= -8.0D-11, -2.9D-11, -5.5D-11, r^2= 5.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 -0.602382 1 Li py 45 -0.602382 2 Li py - 35 0.280671 2 Li py 12 0.280671 1 Li py - + 15 0.580807 1 Li px 38 0.580807 2 Li px + 34 -0.270618 2 Li px 11 -0.270618 1 Li px + 16 0.206754 1 Li py 39 0.206754 2 Li py + Vector 14 Occ=0.000000D+00 E= 1.355739D-02 - MO Center= -4.0D-12, -2.6D-13, 3.3D-12, r^2= 7.0D+01 + MO Center= 7.3D-13, 2.6D-13, -1.9D-12, r^2= 7.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 -1.719347 2 Li pz 23 1.719347 1 Li pz - 20 -0.307006 1 Li s 43 -0.307006 2 Li s - 32 0.163106 2 Li pz 9 -0.163106 1 Li pz - + 17 -1.719347 1 Li pz 40 1.719347 2 Li pz + 37 0.307006 2 Li s 14 0.307006 1 Li s + 9 0.163106 1 Li pz 32 -0.163106 2 Li pz + Vector 15 Occ=0.000000D+00 E= 2.533714D-02 - MO Center= -3.2D-14, -5.0D-12, -1.3D-11, r^2= 8.0D+01 + MO Center= 1.4D-11, 4.7D-12, 9.1D-12, r^2= 8.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -61.292869 1 Li s 43 61.292869 2 Li s - 23 -14.171985 1 Li pz 46 -14.171985 2 Li pz - 13 -0.828016 1 Li pz 36 -0.828016 2 Li pz - 33 0.331256 2 Li s 10 -0.331256 1 Li s - + 14 61.292869 1 Li s 37 -61.292869 2 Li s + 40 14.171985 2 Li pz 17 14.171985 1 Li pz + 13 0.828016 1 Li pz 36 0.828016 2 Li pz + 10 0.331256 1 Li s 33 -0.331256 2 Li s + Vector 16 Occ=0.000000D+00 E= 3.022082D-02 - MO Center= 5.2D-12, 5.3D-12, -1.7D-11, r^2= 5.0D+01 + MO Center= -7.8D-14, 2.2D-13, -6.4D-13, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -1.547096 2 Li py 22 1.547096 1 Li py - 21 1.523285 1 Li px 44 -1.523285 2 Li px - 12 -0.758948 1 Li py 35 0.758948 2 Li py - 34 0.747267 2 Li px 11 -0.747267 1 Li px - + 16 2.043840 1 Li py 39 -2.043840 2 Li py + 12 -1.002632 1 Li py 35 1.002632 2 Li py + 15 -0.732544 1 Li px 38 0.732544 2 Li px + 11 0.359359 1 Li px 34 -0.359359 2 Li px + 8 -0.182539 1 Li py 31 0.182539 2 Li py + Vector 17 Occ=0.000000D+00 E= 3.022082D-02 - MO Center= -1.6D-12, 1.6D-12, -4.3D-11, r^2= 5.0D+01 + MO Center= -1.9D-11, -6.8D-12, -4.1D-11, r^2= 5.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.547096 1 Li px 44 1.547096 2 Li px - 22 1.523285 1 Li py 45 -1.523285 2 Li py - 34 -0.758948 2 Li px 11 0.758948 1 Li px - 35 0.747267 2 Li py 12 -0.747267 1 Li py - + 15 2.043840 1 Li px 38 -2.043840 2 Li px + 34 1.002632 2 Li px 11 -1.002632 1 Li px + 16 0.732544 1 Li py 39 -0.732544 2 Li py + 35 0.359359 2 Li py 12 -0.359359 1 Li py + 7 -0.182539 1 Li px 30 0.182539 2 Li px + Vector 18 Occ=0.000000D+00 E= 5.497282D-02 - MO Center= -4.8D-12, 2.5D-12, -2.2D-12, r^2= 4.1D+01 + MO Center= -7.1D-12, -2.5D-12, 3.9D-13, r^2= 4.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 8.636574 1 Li s 33 -8.636574 2 Li s - 43 7.811175 2 Li s 20 -7.811175 1 Li s - 13 4.719819 1 Li pz 36 4.719819 2 Li pz - 23 -2.365415 1 Li pz 46 -2.365415 2 Li pz - 9 -0.210777 1 Li pz 32 -0.210777 2 Li pz - + 10 -8.636574 1 Li s 33 8.636574 2 Li s + 14 7.811175 1 Li s 37 -7.811175 2 Li s + 13 -4.719819 1 Li pz 36 -4.719819 2 Li pz + 40 2.365415 2 Li pz 17 2.365415 1 Li pz + 32 0.210777 2 Li pz 9 0.210777 1 Li pz + Vector 19 Occ=0.000000D+00 E= 7.571980D-02 - MO Center= -4.0D-12, -2.4D-13, 3.5D-12, r^2= 3.4D+01 + MO Center= 6.8D-13, 2.4D-13, 2.1D-12, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 1.561462 2 Li pz 13 -1.561462 1 Li pz - 23 1.225812 1 Li pz 46 -1.225812 2 Li pz - 9 0.649971 1 Li pz 32 -0.649971 2 Li pz + 40 -1.225812 2 Li pz 17 1.225812 1 Li pz + 32 -0.649971 2 Li pz 9 0.649971 1 Li pz 6 0.458580 1 Li s 29 0.458580 2 Li s 33 -0.229019 2 Li s 10 -0.229019 1 Li s - + Vector 20 Occ=0.000000D+00 E= 8.537479D-02 - MO Center= -2.1D-10, -3.6D-11, 1.1D-11, r^2= 2.8D+01 + MO Center= 7.4D-15, -2.1D-14, -9.6D-14, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.133817 2 Li px 11 -1.133817 1 Li px - 30 0.858414 2 Li px 7 0.858414 1 Li px - 21 0.445196 1 Li px 44 0.445196 2 Li px - 12 -0.188617 1 Li py 35 -0.188617 2 Li py - + 12 -1.082896 1 Li py 35 -1.082896 2 Li py + 8 0.819862 1 Li py 31 0.819862 2 Li py + 16 0.425202 1 Li py 39 0.425202 2 Li py + 11 0.385297 1 Li px 34 0.385297 2 Li px + 7 -0.291709 1 Li px 30 -0.291709 2 Li px + Vector 21 Occ=0.000000D+00 E= 8.537479D-02 - MO Center= -3.3D-12, 2.0D-11, 2.0D-12, r^2= 2.8D+01 + MO Center= 4.4D-11, 1.6D-11, 7.2D-12, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 1.133817 2 Li py 12 1.133817 1 Li py - 31 -0.858414 2 Li py 8 -0.858414 1 Li py - 22 -0.445196 1 Li py 45 -0.445196 2 Li py - 34 -0.188617 2 Li px 11 -0.188617 1 Li px - + 34 1.082896 2 Li px 11 1.082896 1 Li px + 30 -0.819862 2 Li px 7 -0.819862 1 Li px + 15 -0.425202 1 Li px 38 -0.425202 2 Li px + 35 0.385297 2 Li py 12 0.385297 1 Li py + 31 -0.291709 2 Li py 8 -0.291709 1 Li py + Vector 22 Occ=0.000000D+00 E= 8.824144D-02 - MO Center= 2.3D-10, 1.7D-11, -3.5D-12, r^2= 2.5D+01 + MO Center= -4.7D-11, -1.7D-11, -3.6D-12, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 -2.144129 2 Li s 10 -2.144129 1 Li s 6 1.883520 1 Li s 29 1.883520 2 Li s - 43 0.697595 2 Li s 20 0.697595 1 Li s + 14 0.697595 1 Li s 37 0.697595 2 Li s 32 0.356777 2 Li pz 9 -0.356777 1 Li pz 13 0.297509 1 Li pz 36 -0.297509 2 Li pz - + Vector 23 Occ=0.000000D+00 E= 1.079507D-01 - MO Center= -2.5D-11, -1.8D-11, -1.1D-11, r^2= 2.5D+01 + MO Center= 1.7D-13, -4.6D-13, 5.0D-14, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.629274 1 Li px 34 -1.629274 2 Li px - 35 -1.176708 2 Li py 12 1.176708 1 Li py - 21 -1.054431 1 Li px 44 1.054431 2 Li px - 7 -0.932085 1 Li px 30 0.932085 2 Li px - 45 0.761540 2 Li py 22 -0.761540 1 Li py - + 35 -1.892173 2 Li py 12 1.892173 1 Li py + 39 1.224574 2 Li py 16 -1.224574 1 Li py + 31 1.082486 2 Li py 8 -1.082486 1 Li py + 34 0.677389 2 Li px 11 -0.677389 1 Li px + 15 0.438391 1 Li px 38 -0.438391 2 Li px + Vector 24 Occ=0.000000D+00 E= 1.079507D-01 - MO Center= -1.3D-11, 1.8D-11, -1.4D-11, r^2= 2.5D+01 + MO Center= -2.3D-12, -8.1D-13, -1.5D-11, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.629274 1 Li py 35 1.629274 2 Li py - 11 1.176708 1 Li px 34 -1.176708 2 Li px - 22 1.054431 1 Li py 45 -1.054431 2 Li py - 8 0.932085 1 Li py 31 -0.932085 2 Li py - 21 -0.761540 1 Li px 44 0.761540 2 Li px - + 11 1.892173 1 Li px 34 -1.892173 2 Li px + 15 -1.224574 1 Li px 38 1.224574 2 Li px + 7 -1.082486 1 Li px 30 1.082486 2 Li px + 12 0.677389 1 Li py 35 -0.677389 2 Li py + 16 -0.438391 1 Li py 39 0.438391 2 Li py + Vector 25 Occ=0.000000D+00 E= 1.107239D-01 - MO Center= 3.9D-11, 2.3D-13, 2.6D-13, r^2= 2.7D+01 + MO Center= 7.8D-13, 8.0D-13, 6.8D-13, r^2= 2.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 30.343576 1 Li s 43 -30.343576 2 Li s + 37 -30.343576 2 Li s 14 30.343576 1 Li s 33 7.708202 2 Li s 10 -7.708202 1 Li s - 23 6.730968 1 Li pz 46 6.730968 2 Li pz - 13 -1.646907 1 Li pz 36 -1.646907 2 Li pz + 40 6.730968 2 Li pz 17 6.730968 1 Li pz + 36 -1.646907 2 Li pz 13 -1.646907 1 Li pz 29 -1.379291 2 Li s 6 1.379291 1 Li s - + Vector 26 Occ=0.000000D+00 E= 1.851771D-01 - MO Center= 5.7D-14, -2.1D-14, 7.3D-14, r^2= 1.4D+01 + MO Center= 6.1D-14, 2.3D-14, -7.8D-14, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 -7.727035 2 Li s 20 7.727035 1 Li s + 37 -7.727035 2 Li s 14 7.727035 1 Li s 33 7.443945 2 Li s 10 -7.443945 1 Li s - 36 -3.545478 2 Li pz 13 -3.545478 1 Li pz + 13 -3.545478 1 Li pz 36 -3.545478 2 Li pz 29 -2.553476 2 Li s 6 2.553476 1 Li s - 46 1.971792 2 Li pz 23 1.971792 1 Li pz - + 40 1.971792 2 Li pz 17 1.971792 1 Li pz + Vector 27 Occ=0.000000D+00 E= 3.821534D-01 - MO Center= 1.5D-13, -2.2D-14, -1.4D-13, r^2= 9.3D+00 + MO Center= -1.8D-14, -1.5D-15, -1.4D-13, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -0.962092 1 Li pz 32 0.962092 2 Li pz - 36 -0.896582 2 Li pz 13 0.896582 1 Li pz - 5 0.677469 1 Li pz 28 -0.677469 2 Li pz - 46 0.429799 2 Li pz 23 -0.429799 1 Li pz - 42 0.409004 2 Li dzz 19 0.409004 1 Li dzz - + 9 0.962092 1 Li pz 32 -0.962092 2 Li pz + 13 -0.896582 1 Li pz 36 0.896582 2 Li pz + 5 -0.677469 1 Li pz 28 0.677469 2 Li pz + 17 0.429799 1 Li pz 40 -0.429799 2 Li pz + 46 -0.409004 2 Li dzz 23 -0.409004 1 Li dzz + Vector 28 Occ=0.000000D+00 E= 3.864507D-01 - MO Center= -4.9D-14, -4.5D-14, -1.1D-14, r^2= 4.6D+00 + MO Center= 4.9D-15, -6.2D-15, 3.9D-15, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -0.805867 1 Li dxz 39 0.805867 2 Li dxz - 18 -0.744712 1 Li dyz 41 0.744712 2 Li dyz - + 45 0.858463 2 Li dyz 22 -0.858463 1 Li dyz + 43 -0.683417 2 Li dxz 20 0.683417 1 Li dxz + Vector 29 Occ=0.000000D+00 E= 3.864507D-01 - MO Center= -6.5D-14, 6.7D-14, -9.6D-15, r^2= 4.6D+00 + MO Center= 7.8D-15, 6.6D-15, 6.3D-15, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.805867 1 Li dyz 41 -0.805867 2 Li dyz - 16 -0.744712 1 Li dxz 39 0.744712 2 Li dxz - + 43 -0.858463 2 Li dxz 20 0.858463 1 Li dxz + 45 -0.683417 2 Li dyz 22 0.683417 1 Li dyz + Vector 30 Occ=0.000000D+00 E= 4.124106D-01 - MO Center= -4.4D-14, -4.0D-15, 2.0D-13, r^2= 1.0D+01 + MO Center= 1.1D-15, 3.3D-16, 1.3D-13, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -6.998255 1 Li s 43 6.998255 2 Li s + 14 -6.998255 1 Li s 37 6.998255 2 Li s 32 2.040794 2 Li pz 9 2.040794 1 Li pz - 23 -1.419322 1 Li pz 46 -1.419322 2 Li pz + 17 -1.419322 1 Li pz 40 -1.419322 2 Li pz 36 -1.118614 2 Li pz 13 -1.118614 1 Li pz 28 -0.835149 2 Li pz 5 -0.835149 1 Li pz - + Vector 31 Occ=0.000000D+00 E= 4.216837D-01 - MO Center= 2.8D-15, 6.3D-16, -5.7D-14, r^2= 4.3D+00 + MO Center= 2.6D-15, 5.0D-16, -1.1D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.594554 1 Li dyy 14 0.594554 1 Li dxx - 37 0.594554 2 Li dxx 40 -0.594554 2 Li dyy - + 41 -0.594554 2 Li dxx 21 0.594554 1 Li dyy + 18 -0.594554 1 Li dxx 44 0.594554 2 Li dyy + Vector 32 Occ=0.000000D+00 E= 4.216837D-01 - MO Center= -4.4D-16, -1.5D-16, -2.6D-14, r^2= 4.3D+00 + MO Center= 2.0D-16, -1.4D-15, 2.5D-14, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 -1.189109 1 Li dxy 38 -1.189109 2 Li dxy - + 42 -1.189109 2 Li dxy 19 -1.189109 1 Li dxy + Vector 33 Occ=0.000000D+00 E= 4.350596D-01 - MO Center= -3.6D-13, -5.3D-14, 3.5D-11, r^2= 7.7D+00 + MO Center= -1.2D-15, -6.0D-17, 5.8D-13, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.001384 2 Li px 7 1.001384 1 Li px - 26 -0.894273 2 Li px 3 -0.894273 1 Li px - 34 -0.601969 2 Li px 11 -0.601969 1 Li px - 44 0.162422 2 Li px 21 0.162422 1 Li px - 8 0.151625 1 Li py 31 0.151625 2 Li py - + 31 0.956193 2 Li py 8 0.956193 1 Li py + 27 -0.853916 2 Li py 4 -0.853916 1 Li py + 35 -0.574803 2 Li py 12 -0.574803 1 Li py + 30 -0.333848 2 Li px 7 -0.333848 1 Li px + 26 0.298139 2 Li px 3 0.298139 1 Li px + Vector 34 Occ=0.000000D+00 E= 4.350596D-01 - MO Center= -5.5D-15, 4.3D-14, 4.6D-12, r^2= 7.7D+00 + MO Center= 3.2D-14, 1.3D-14, 2.1D-11, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 1.001384 2 Li py 8 1.001384 1 Li py - 27 -0.894273 2 Li py 4 -0.894273 1 Li py - 35 -0.601969 2 Li py 12 -0.601969 1 Li py - 45 0.162422 2 Li py 22 0.162422 1 Li py - 30 -0.151625 2 Li px 7 -0.151625 1 Li px - + 30 0.956193 2 Li px 7 0.956193 1 Li px + 26 -0.853916 2 Li px 3 -0.853916 1 Li px + 34 -0.574803 2 Li px 11 -0.574803 1 Li px + 31 0.333848 2 Li py 8 0.333848 1 Li py + 27 -0.298139 2 Li py 4 -0.298139 1 Li py + Vector 35 Occ=0.000000D+00 E= 4.368206D-01 - MO Center= -9.4D-15, -6.7D-15, -1.9D-11, r^2= 8.4D+00 + MO Center= 2.1D-15, -6.8D-15, -5.9D-13, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.069668 1 Li px 30 -1.069668 2 Li px - 11 -0.896915 1 Li px 34 0.896915 2 Li px - 31 -0.742917 2 Li py 8 0.742917 1 Li py - 3 -0.739535 1 Li px 26 0.739535 2 Li px - 35 0.622935 2 Li py 12 -0.622935 1 Li py - + 8 -1.240957 1 Li py 31 1.240957 2 Li py + 12 1.040541 1 Li py 35 -1.040541 2 Li py + 4 0.857959 1 Li py 27 -0.857959 2 Li py + 16 -0.499063 1 Li py 39 0.499063 2 Li py + 30 -0.395146 2 Li px 7 0.395146 1 Li px + Vector 36 Occ=0.000000D+00 E= 4.368206D-01 - MO Center= -4.7D-14, 6.8D-14, -2.0D-11, r^2= 8.4D+00 + MO Center= -1.7D-13, -5.5D-14, -2.1D-11, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.069668 1 Li py 31 1.069668 2 Li py - 12 0.896915 1 Li py 35 -0.896915 2 Li py - 7 0.742917 1 Li px 30 -0.742917 2 Li px - 4 0.739535 1 Li py 27 -0.739535 2 Li py - 11 -0.622935 1 Li px 34 0.622935 2 Li px - + 7 1.240957 1 Li px 30 -1.240957 2 Li px + 11 -1.040541 1 Li px 34 1.040541 2 Li px + 3 -0.857959 1 Li px 26 0.857959 2 Li px + 15 0.499063 1 Li px 38 -0.499063 2 Li px + 8 0.395146 1 Li py 31 -0.395146 2 Li py + Vector 37 Occ=0.000000D+00 E= 4.849354D-01 - MO Center= 4.9D-16, 3.1D-16, 5.7D-14, r^2= 4.5D+00 + MO Center= -1.7D-19, -1.8D-16, 8.3D-16, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.631895 2 Li dxx 40 -0.631895 2 Li dyy - 17 0.631895 1 Li dyy 14 -0.631895 1 Li dxx - + 41 -0.631895 2 Li dxx 18 0.631895 1 Li dxx + 21 -0.631895 1 Li dyy 44 0.631895 2 Li dyy + Vector 38 Occ=0.000000D+00 E= 4.849354D-01 - MO Center= -3.7D-16, -3.1D-16, 2.6D-14, r^2= 4.5D+00 + MO Center= -5.5D-16, 1.0D-15, -2.4D-14, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -1.263790 2 Li dxy 15 1.263790 1 Li dxy - + 19 -1.263790 1 Li dxy 42 1.263790 2 Li dxy + Vector 39 Occ=0.000000D+00 E= 5.625876D-01 - MO Center= 2.1D-13, 8.6D-15, 8.1D-15, r^2= 6.8D+00 + MO Center= -2.5D-14, -8.6D-15, -3.8D-14, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.239662 1 Li s 29 1.239662 2 Li s - 33 -0.781700 2 Li s 10 -0.781700 1 Li s - 19 -0.775978 1 Li dzz 42 -0.775978 2 Li dzz - 32 0.684441 2 Li pz 9 -0.684441 1 Li pz - 28 -0.669614 2 Li pz 5 0.669614 1 Li pz - + 6 -1.239662 1 Li s 29 -1.239662 2 Li s + 10 0.781700 1 Li s 33 0.781700 2 Li s + 23 0.775978 1 Li dzz 46 0.775978 2 Li dzz + 9 0.684441 1 Li pz 32 -0.684441 2 Li pz + 28 0.669614 2 Li pz 5 -0.669614 1 Li pz + center of mass -------------- @@ -3289,28 +3245,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 98.209267737326 0.000000000000 0.000000000000 - 0.000000000000 98.209267737326 0.000000000000 + 98.209267737413 0.000000000000 0.000000000000 + 0.000000000000 98.209267737413 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -3.000000 -3.000000 6.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - + 2 2 0 0 -12.480228 -6.240114 -6.240114 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -12.480228 -6.240114 -6.240114 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -3.713558 -22.853629 -22.853629 41.993701 - + HESSIAN: the one electron contributions are done in 0.0s @@ -3318,17 +3274,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 HESSIAN: 2-el 1st deriv. term done in 0.2s - HESSIAN: 2-el 2nd deriv. term done in 0.7s + HESSIAN: 2-el 2nd deriv. term done in 0.6s - stpr_wrt_fd_from_sq: overwrite of existing file:./li2freq.hess - stpr_wrt_fd_dipole: overwrite of existing file./li2freq.fd_ddipole + stpr_wrt_fd_from_sq: overwrite of existing file:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/li2freq.hess + stpr_wrt_fd_dipole: overwrite of existing file/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/li2freq.fd_ddipole - HESSIAN: the two electron contributions are done in 2.8s + HESSIAN: the two electron contributions are done in 2.5s NWChem CPHF Module ------------------ - - + + scftype = RHF nclosed = 3 nopen = 0 @@ -3339,6 +3295,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 max iterations = 50 max subspace = 60 + FA-1: Before ev. Fock matrices ... + FA-2: ENTER ev. ROHF-Fock matrices ... + FA-3: After ev. Fock matrices ... Iterative solution of linear equations @@ -3347,30 +3306,30 @@ Iterative solution of linear equations Maximum subspace 60 Iterations 50 Convergence 1.0D-04 - Start time 7.5 + Start time 5.5 iter nsub residual time ---- ------ -------- --------- - 1 6 2.34D-02 8.4 - 2 12 3.35D-03 9.3 - 3 18 7.16D-04 10.1 - 4 24 1.21D-04 11.0 - 5 30 1.40D-05 11.8 + 1 6 2.34D-02 6.4 + 2 12 3.35D-03 7.2 + 3 18 7.16D-04 8.0 + 4 24 1.21D-04 8.9 + 5 30 1.40D-05 9.8 HESSIAN: the CPHF contributions are done - stpr_wrt_fd_from_sq: overwrite of existing file:./li2freq.hess - stpr_wrt_fd_dipole: overwrite of existing file./li2freq.fd_ddipole + stpr_wrt_fd_from_sq: overwrite of existing file:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/li2freq.hess + stpr_wrt_fd_dipole: overwrite of existing file/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/li2freq.fd_ddipole HESSIAN: the Hessian is done - - + + Vibrational analysis via the FX method - + See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross - + Vib: Default input used - + Nuclear Hessian passed symmetry test - + ---------------------------- Atom information ---------------------------- @@ -3391,11 +3350,11 @@ Iterative solution of linear equations 1 2 3 4 5 6 ----- ----- ----- ----- ----- 1 2.77902D-03 - 2 7.72442D-12 2.77902D-03 - 3 2.65230D-12-2.85709D-12 1.78758D+00 - 4 4.98021D-05-3.58004D-15-4.96420D-13 2.77902D-03 - 5 -3.17638D-15 4.98021D-05 1.64956D-12-2.65008D-12 2.77902D-03 - 6 1.81363D-12-1.02325D-12-1.78364D+00 1.27530D-12-1.76858D-12 1.78758D+00 + 2 -1.28625D-13 2.77902D-03 + 3 -2.06132D-12-5.33941D-13 1.78758D+00 + 4 4.98021D-05 3.57159D-15-6.53521D-13 2.77902D-03 + 5 4.91264D-15 4.98021D-05-1.64108D-12-3.88128D-13 2.77902D-03 + 6 1.96052D-12 6.98306D-13-1.78364D+00-2.56583D-12-1.24616D-12 1.78758D+00 @@ -3408,12 +3367,12 @@ Iterative solution of linear equations Frequency 8.49 8.49 8.65 8.65 10.21 307.19 - 1 0.22458 -0.14433 0.22538 0.14307 0.00000 0.00000 - 2 -0.14433 -0.22458 -0.14307 0.22538 0.00000 0.00000 - 3 0.00000 0.00000 0.00000 0.00000 0.26696 0.26696 - 4 -0.22458 0.14433 0.22538 0.14307 0.00000 0.00000 - 5 0.14433 0.22458 -0.14307 0.22538 0.00000 0.00000 - 6 0.00000 0.00000 0.00000 0.00000 0.26696 -0.26696 + 1 0.26696 0.00000 0.26696 0.00000 0.00000 0.00000 + 2 0.00000 -0.26696 0.00000 0.26696 0.00000 0.00000 + 3 0.00000 0.00000 0.00000 0.00000 0.26696 -0.26696 + 4 -0.26696 0.00000 0.26696 0.00000 0.00000 0.00000 + 5 0.00000 0.26696 0.00000 0.26696 0.00000 0.00000 + 6 0.00000 0.00000 0.00000 0.00000 0.26696 0.26696 @@ -3447,14 +3406,14 @@ Iterative solution of linear equations - - + + Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Dependent rotation vector no. 3 + Dependent rotation vector no. 3 found in ECKART; assuming linear geometry - Projected Nuclear Hessian trans-rot subspace norm:3.0093D-36 + Projected Nuclear Hessian trans-rot subspace norm:7.5455D-60 (should be close to zero!) @@ -3467,8 +3426,8 @@ The Zero-Point Energy (Kcal/mol) = 0.43928744 moments of inertia (a.u.) ------------------ - 98.209267737326 0.000000000000 0.000000000000 - 0.000000000000 98.209267737326 0.000000000000 + 98.209267737413 0.000000000000 0.000000000000 + 0.000000000000 98.209267737413 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Rotational Constants @@ -3479,6 +3438,7 @@ The Zero-Point Energy (Kcal/mol) = 0.43928744 Temperature = 298.15K + frequency scaling parameter = 1.0000 Linear Molecule @@ -3508,12 +3468,12 @@ The Zero-Point Energy (Kcal/mol) = 0.43928744 P.Frequency 0.00 0.00 0.00 0.00 0.00 307.19 - 1 0.00000 0.37753 0.00000 0.00000 0.00000 0.00000 - 2 0.00000 0.00000 0.37753 0.00000 0.00000 0.00000 - 3 0.00000 0.00000 0.00000 0.00000 0.26696 0.26696 - 4 0.26696 0.00000 0.00000 0.26696 0.00000 0.00000 - 5 0.26696 0.00000 0.00000 -0.26696 0.00000 0.00000 - 6 0.00000 0.00000 0.00000 0.00000 0.26696 -0.26696 + 1 0.37753 0.00000 0.00000 0.00000 0.00000 0.00000 + 2 0.00000 0.37753 0.00000 0.00000 0.00000 0.00000 + 3 0.00000 0.00000 0.00000 0.00000 0.26696 -0.26696 + 4 0.00000 0.00000 0.37753 0.00000 0.00000 0.00000 + 5 0.00000 0.00000 0.00000 0.37753 0.00000 0.00000 + 6 0.00000 0.00000 0.00000 0.00000 0.26696 0.26696 @@ -3549,13 +3509,7 @@ The Zero-Point Energy (Kcal/mol) = 0.43928744 vib:animation F - Task times cpu: 8.1s wall: 8.6s - - - NWChem Input Module - ------------------- - - + Task times cpu: 7.8s wall: 8.0s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -3566,12 +3520,11 @@ The Zero-Point Energy (Kcal/mol) = 0.43928744 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 904 904 5.75e+04 9534 1.50e+04 187 0 0 -number of processes/call 1.24e+00 1.46e+00 1.21e+00 1.16e+00 0.00e+00 -bytes total: 1.32e+08 5.94e+06 5.49e+07 6.72e+05 0.00e+00 0.00e+00 -bytes remote: 8.99e+07 2.87e+06 4.04e+07 -6.78e+03 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 193264 bytes - +calls: 1055 1055 5.82e+04 8931 1.47e+04 182 0 1331 +number of processes/call 1.20e+00 1.49e+00 1.12e+00 1.13e+00 0.00e+00 +bytes total: 1.28e+08 6.13e+06 4.81e+07 6.72e+05 0.00e+00 1.06e+04 +bytes remote: 8.41e+07 2.84e+06 3.54e+07 -6.82e+03 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 218656 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -3587,43 +3540,40 @@ MA usage statistics: maximum total M-bytes 2 79 + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 5.1.1" (2008), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, D. Wang, E. Apra, T. L. Windus, J. Hammond, P. Nichols, - S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, - M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, - Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen,L. D. Crosby, - E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, - D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, - K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, - B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, - G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A. Wong, - and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 5.1.1" (2008), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - - Total times cpu: 9.7s wall: 11.9s + Total times cpu: 9.1s wall: 9.8s diff --git a/QA/tests/dft_meta/dft_meta.out b/QA/tests/dft_meta/dft_meta.out index d92174c875..e428c4f257 100644 --- a/QA/tests/dft_meta/dft_meta.out +++ b/QA/tests/dft_meta/dft_meta.out @@ -1,5 +1,5 @@ argument 1 = dft_meta.nw - + ============================== echo of input deck ============================== @@ -39,89 +39,53 @@ task dft optimize - - - Northwest Computational Chemistry Package (NWChem) 5.1 + + + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999 - 2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC05-76RL01830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = curie - program = ../../../bin/LINUX64/nwchem - date = Tue Dec 9 15:06:08 2008 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:27:48 2010 - compiled = Tue_Dec_09_12:27:30_2008 - source = /home/niri/nwchem/nwchem-dev + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = dft_meta.nw prefix = dft_meta. - data base = ./dft_meta.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_meta.db status = startup - nproc = 4 + nproc = 4 time left = -1s @@ -129,44 +93,44 @@ task dft optimize Memory information ------------------ - heap = 13107201 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428802 doubles = 400.0 Mbytes - verify = yes - hardfail = no + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + Methane Molecule META GGA XC ---------------------------- Turning off AUTOSYM since SYMMETRY directive was detected! - + ------ auto-z ------ Looking for out-of-plane bends - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 0.00000000 @@ -174,13 +138,13 @@ task dft optimize 3 h 1.0000 -1.17722580 -1.17722580 1.17722580 4 h 1.0000 -1.17722580 1.17722580 -1.17722580 5 h 1.0000 1.17722580 -1.17722580 -1.17722580 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 13.5723553045 @@ -189,26 +153,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Td Group number 42 Group order 24 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.07900 @@ -221,8 +185,8 @@ task dft optimize 8 Bend 3 1 4 109.47122 9 Bend 3 1 5 109.47122 10 Bend 4 1 5 109.47122 - - + + XYZ format geometry ------------------- 5 @@ -232,7 +196,7 @@ task dft optimize h -0.62296111 -0.62296111 0.62296111 h -0.62296111 0.62296111 -0.62296111 h 0.62296111 -0.62296111 -0.62296111 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -265,8 +229,8 @@ task dft optimize - library name resolved from: environment - library file name is: + library name resolved from: .nwchemrc + library file name is: Basis "ao basis" -> "" (cartesian) ----- @@ -280,35 +244,35 @@ task dft optimize 1 S 4.44553000E+01 0.260801 1 S 1.30290000E+01 0.616462 1 S 1.82773000E+00 0.221006 - + 2 S 2.09642000E+01 0.114660 2 S 4.80331000E+00 0.919999 2 S 1.45933000E+00 -0.003031 - + 3 P 2.09642000E+01 0.040249 3 P 4.80331000E+00 0.237594 3 P 1.45933000E+00 0.815854 - + 4 S 4.83456000E-01 1.000000 - + 5 P 4.83456000E-01 1.000000 - + 6 S 1.45585000E-01 1.000000 - + 7 P 1.45585000E-01 1.000000 - - 8 D 2.50400000E+00 1.000000 - - 9 D 6.26000000E-01 1.000000 - - 10 D 1.56500000E-01 1.000000 - - 11 F 8.00000000E-01 1.000000 - - 12 S 4.38000000E-02 1.000000 - - 13 P 4.38000000E-02 1.000000 - + + 8 S 4.38000000E-02 1.000000 + + 9 P 4.38000000E-02 1.000000 + + 10 D 2.50400000E+00 1.000000 + + 11 D 6.26000000E-01 1.000000 + + 12 D 1.56500000E-01 1.000000 + + 13 F 8.00000000E-01 1.000000 + H (Hydrogen) ------------ Exponent Coefficients @@ -316,21 +280,21 @@ task dft optimize 1 S 3.38650000E+01 0.025494 1 S 5.09479000E+00 0.190373 1 S 1.15879000E+00 0.852161 - + 2 S 3.25840000E-01 1.000000 - + 3 S 1.02741000E-01 1.000000 - - 4 P 3.00000000E+00 1.000000 - - 5 P 7.50000000E-01 1.000000 - - 6 P 1.87500000E-01 1.000000 - - 7 D 1.00000000E+00 1.000000 - - 8 S 3.60000000E-02 1.000000 - + + 4 S 3.60000000E-02 1.000000 + + 5 P 3.00000000E+00 1.000000 + + 6 P 7.50000000E-01 1.000000 + + 7 P 1.87500000E-01 1.000000 + + 8 D 1.00000000E+00 1.000000 + Summary of "ao basis" -> "" (cartesian) @@ -341,20 +305,20 @@ task dft optimize H 6-311++G(3df,3pd) 8 19 4s3p1d - + Deleted DRIVER restart files - - - + + + NWChem Geometry Optimization ---------------------------- - - - - + + + + Methane Molecule META GGA XC - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -378,27 +342,27 @@ task dft optimize Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 0.00000000 @@ -406,13 +370,13 @@ task dft optimize 3 h 1.0000 -1.17722580 -1.17722580 1.17722580 4 h 1.0000 -1.17722580 1.17722580 -1.17722580 5 h 1.0000 1.17722580 -1.17722580 -1.17722580 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 13.5723553045 @@ -421,41 +385,42 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Td Group number 42 Group order 24 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + + NWChem DFT Module ----------------- - - + + Methane Molecule META GGA XC - - + + Caching 1-el integrals Time after variat. SCF: 0.3 Time prior to 1st pass: 0.3 - Total DFT energy = -40.539856397010 - One electron energy = -80.101615565363 - Coulomb energy = 32.927815600091 - Exchange energy = -6.637826307757 + Total DFT energy = -40.539856397009 + One electron energy = -80.101615565369 + Coulomb energy = 32.927815600098 + Exchange energy = -6.637826307758 Correlation energy = -0.300585428507 Nuclear repulsion energy = 13.572355304526 Numeric. integr. density = 10.000008776895 - Total iterative time = 1.3s + Total iterative time = 1.2s @@ -469,11 +434,11 @@ task dft optimize 3 h -1.177226 -1.177226 1.177226 0.004948 0.004948 -0.004948 4 h -1.177226 1.177226 -1.177226 0.004948 -0.004948 0.004948 5 h 1.177226 -1.177226 -1.177226 -0.004948 0.004948 0.004948 - + @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -40.53985640 0.0D+00 0.00857 0.00542 0.00000 0.00000 3.3 +@ 0 -40.53985640 0.0D+00 0.00857 0.00542 0.00000 0.00000 3.1 ok ok @@ -482,7 +447,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.07900 -0.00857 @@ -495,29 +460,30 @@ task dft optimize 8 Bend 3 1 4 109.47122 0.00000 9 Bend 3 1 5 109.47122 0.00000 10 Bend 4 1 5 109.47122 0.00000 - + + NWChem DFT Module ----------------- - - + + Methane Molecule META GGA XC - - + + Caching 1-el integrals - Time after variat. SCF: 2.8 - Time prior to 1st pass: 2.8 + Time after variat. SCF: 3.0 + Time prior to 1st pass: 3.0 - Total DFT energy = -40.540267358180 - One electron energy = -79.802538389436 - Coulomb energy = 32.768916977250 - Exchange energy = -6.619840924061 + Total DFT energy = -40.540267358183 + One electron energy = -79.802538389473 + Coulomb energy = 32.768916977269 + Exchange energy = -6.619840924063 Correlation energy = -0.299829772692 - Nuclear repulsion energy = 13.413024750759 + Nuclear repulsion energy = 13.413024750777 Numeric. integr. density = 10.000009066855 - Total iterative time = 1.4s + Total iterative time = 1.2s Line search: @@ -527,13 +493,13 @@ task dft optimize -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 0.00000000 @@ -541,13 +507,13 @@ task dft optimize 3 h 1.0000 -1.19120982 -1.19120982 1.19120982 4 h 1.0000 -1.19120982 1.19120982 -1.19120982 5 h 1.0000 1.19120982 -1.19120982 -1.19120982 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 13.4130247508 @@ -556,30 +522,31 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Td Group number 42 Group order 24 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + + NWChem DFT Module ----------------- - - + + Methane Molecule META GGA XC - - + + The DFT is already converged - Total DFT energy = -40.540267358180 + Total DFT energy = -40.540267358183 @@ -592,11 +559,11 @@ task dft optimize 3 h -1.191210 -1.191210 1.191210 0.000006 0.000006 -0.000006 4 h -1.191210 1.191210 -1.191210 0.000006 -0.000006 0.000006 5 h 1.191210 -1.191210 -1.191210 -0.000006 0.000006 0.000006 - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.54026736 -4.1D-04 0.00001 0.00001 0.01251 0.01398 6.4 +@ 1 -40.54026736 -4.1D-04 0.00001 0.00001 0.01251 0.01398 5.9 ok ok @@ -605,7 +572,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.09182 -0.00001 @@ -618,29 +585,30 @@ task dft optimize 8 Bend 3 1 4 109.47122 0.00000 9 Bend 3 1 5 109.47122 0.00000 10 Bend 4 1 5 109.47122 0.00000 - + + NWChem DFT Module ----------------- - - + + Methane Molecule META GGA XC - - + + Caching 1-el integrals - Time after variat. SCF: 5.3 - Time prior to 1st pass: 5.3 + Time after variat. SCF: 5.8 + Time prior to 1st pass: 5.8 - Total DFT energy = -40.540267358942 - One electron energy = -79.802168682302 - Coulomb energy = 32.768726635537 - Exchange energy = -6.619818871901 + Total DFT energy = -40.540267358941 + One electron energy = -79.802168682313 + Coulomb energy = 32.768726635546 + Exchange energy = -6.619818871902 Correlation energy = -0.299828936032 - Nuclear repulsion energy = 13.412822495757 + Nuclear repulsion energy = 13.412822495760 Numeric. integr. density = 10.000009066741 - Total iterative time = 0.7s + Total iterative time = 0.6s Line search: @@ -650,13 +618,13 @@ task dft optimize -------- Step 2 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 0.00000000 @@ -664,13 +632,13 @@ task dft optimize 3 h 1.0000 -1.19122778 -1.19122778 1.19122778 4 h 1.0000 -1.19122778 1.19122778 -1.19122778 5 h 1.0000 1.19122778 -1.19122778 -1.19122778 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 13.4128224958 @@ -679,30 +647,31 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Td Group number 42 Group order 24 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + + NWChem DFT Module ----------------- - - + + Methane Molecule META GGA XC - - + + The DFT is already converged - Total DFT energy = -40.540267358942 + Total DFT energy = -40.540267358941 @@ -715,11 +684,11 @@ task dft optimize 3 h -1.191228 -1.191228 1.191228 0.000000 0.000000 0.000000 4 h -1.191228 1.191228 -1.191228 0.000000 0.000000 0.000000 5 h 1.191228 -1.191228 -1.191228 0.000000 0.000000 0.000000 - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -40.54026736 -7.6D-10 0.00000 0.00000 0.00002 0.00002 8.7 +@ 2 -40.54026736 -7.6D-10 0.00000 0.00000 0.00002 0.00002 8.3 ok ok ok ok @@ -728,7 +697,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.09183 0.00000 @@ -741,7 +710,7 @@ task dft optimize 8 Bend 3 1 4 109.47122 0.00000 9 Bend 3 1 5 109.47122 0.00000 10 Bend 4 1 5 109.47122 0.00000 - + ---------------------- Optimization converged @@ -750,7 +719,7 @@ task dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -40.54026736 -7.6D-10 0.00000 0.00000 0.00002 0.00002 8.7 +@ 2 -40.54026736 -7.6D-10 0.00000 0.00000 0.00002 0.00002 8.3 ok ok ok ok @@ -759,7 +728,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.09183 0.00000 @@ -772,14 +741,14 @@ task dft optimize 8 Bend 3 1 4 109.47122 0.00000 9 Bend 3 1 5 109.47122 0.00000 10 Bend 4 1 5 109.47122 0.00000 - - - + + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 0.00000000 @@ -787,13 +756,13 @@ task dft optimize 3 h 1.0000 -1.19122778 -1.19122778 1.19122778 4 h 1.0000 -1.19122778 1.19122778 -1.19122778 5 h 1.0000 1.19122778 -1.19122778 -1.19122778 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 13.4128224958 @@ -802,30 +771,30 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Td Group number 42 Group order 24 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.09183 0.01283 @@ -838,7 +807,7 @@ task dft optimize 8 Bend 3 1 4 109.47122 0.00000 9 Bend 3 1 5 109.47122 0.00000 10 Bend 4 1 5 109.47122 0.00000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -872,27 +841,27 @@ task dft optimize - Task times cpu: 7.0s wall: 8.6s - - + Task times cpu: 7.7s wall: 8.2s + + NWChem Input Module ------------------- - - - + + + Deleted DRIVER restart files - - - + + + NWChem Geometry Optimization ---------------------------- - - - - + + + + Methane Molecule META GGA XC - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -916,27 +885,27 @@ task dft optimize Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 0.00000000 @@ -944,13 +913,13 @@ task dft optimize 3 h 1.0000 -1.19122778 -1.19122778 1.19122778 4 h 1.0000 -1.19122778 1.19122778 -1.19122778 5 h 1.0000 1.19122778 -1.19122778 -1.19122778 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 13.4128224958 @@ -959,41 +928,42 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Td Group number 42 Group order 24 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + + NWChem DFT Module ----------------- - - + + Methane Molecule META GGA XC - - + + Caching 1-el integrals - Time after variat. SCF: 7.1 - Time prior to 1st pass: 7.1 + Time after variat. SCF: 7.9 + Time prior to 1st pass: 7.9 - Total DFT energy = -40.445916118680 - One electron energy = -79.747832000670 - Coulomb energy = 32.704423037174 + Total DFT energy = -40.445916118678 + One electron energy = -79.747832000669 + Coulomb energy = 32.704423037171 Exchange energy = -6.503454030304 Correlation energy = -0.311875620637 - Nuclear repulsion energy = 13.412822495757 + Nuclear repulsion energy = 13.412822495760 Numeric. integr. density = 10.000009156122 - Total iterative time = 1.3s + Total iterative time = 1.2s @@ -1007,11 +977,11 @@ task dft optimize 3 h -1.191228 -1.191228 1.191228 0.003286 0.003286 -0.003286 4 h -1.191228 1.191228 -1.191228 0.003286 -0.003286 0.003286 5 h 1.191228 -1.191228 -1.191228 -0.003286 0.003286 0.003286 - + @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -40.44591612 0.0D+00 0.00569 0.00360 0.00000 0.00000 11.5 +@ 0 -40.44591612 0.0D+00 0.00569 0.00360 0.00000 0.00000 11.1 ok ok @@ -1020,7 +990,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.09183 -0.00569 @@ -1033,29 +1003,30 @@ task dft optimize 8 Bend 3 1 4 109.47122 0.00000 9 Bend 3 1 5 109.47122 0.00000 10 Bend 4 1 5 109.47122 0.00000 - + + NWChem DFT Module ----------------- - - + + Methane Molecule META GGA XC - - + + Caching 1-el integrals - Time after variat. SCF: 9.5 - Time prior to 1st pass: 9.5 + Time after variat. SCF: 10.4 + Time prior to 1st pass: 10.4 - Total DFT energy = -40.446105055395 - One electron energy = -79.547640731574 - Coulomb energy = 32.598345240813 - Exchange energy = -6.491920267117 + Total DFT energy = -40.446105055394 + One electron energy = -79.547640731569 + Coulomb energy = 32.598345240812 + Exchange energy = -6.491920267116 Correlation energy = -0.311363300966 - Nuclear repulsion energy = 13.306474003449 + Nuclear repulsion energy = 13.306474003445 Numeric. integr. density = 10.000008100304 - Total iterative time = 1.4s + Total iterative time = 1.1s Line search: @@ -1065,13 +1036,13 @@ task dft optimize -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 0.00000000 @@ -1079,13 +1050,13 @@ task dft optimize 3 h 1.0000 -1.20074836 -1.20074836 1.20074836 4 h 1.0000 -1.20074836 1.20074836 -1.20074836 5 h 1.0000 1.20074836 -1.20074836 -1.20074836 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 13.3064740034 @@ -1094,30 +1065,31 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Td Group number 42 Group order 24 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + + NWChem DFT Module ----------------- - - + + Methane Molecule META GGA XC - - + + The DFT is already converged - Total DFT energy = -40.446105055395 + Total DFT energy = -40.446105055394 @@ -1130,11 +1102,11 @@ task dft optimize 3 h -1.200748 -1.200748 1.200748 0.000069 0.000069 -0.000069 4 h -1.200748 1.200748 -1.200748 0.000069 -0.000069 0.000069 5 h 1.200748 -1.200748 -1.200748 -0.000069 0.000069 0.000069 - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.44610506 -1.9D-04 0.00012 0.00008 0.00852 0.00952 14.6 +@ 1 -40.44610506 -1.9D-04 0.00012 0.00008 0.00852 0.00952 13.9 ok ok @@ -1143,7 +1115,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.10056 -0.00012 @@ -1156,29 +1128,30 @@ task dft optimize 8 Bend 3 1 4 109.47122 0.00000 9 Bend 3 1 5 109.47122 0.00000 10 Bend 4 1 5 109.47122 0.00000 - + + NWChem DFT Module ----------------- - - + + Methane Molecule META GGA XC - - + + Caching 1-el integrals - Time after variat. SCF: 12.0 - Time prior to 1st pass: 12.0 + Time after variat. SCF: 13.1 + Time prior to 1st pass: 13.1 Total DFT energy = -40.446105132908 - One electron energy = -79.542872517294 - Coulomb energy = 32.595522409862 - Exchange energy = -6.491613817514 - Correlation energy = -0.311348958081 - Nuclear repulsion energy = 13.304207750119 + One electron energy = -79.542872517355 + Coulomb energy = 32.595522409911 + Exchange energy = -6.491613817519 + Correlation energy = -0.311348958082 + Nuclear repulsion energy = 13.304207750136 Numeric. integr. density = 10.000008103433 - Total iterative time = 0.7s + Total iterative time = 0.6s Line search: @@ -1188,13 +1161,13 @@ task dft optimize -------- Step 2 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 0.00000000 @@ -1202,13 +1175,13 @@ task dft optimize 3 h 1.0000 -1.20095289 -1.20095289 1.20095289 4 h 1.0000 -1.20095289 1.20095289 -1.20095289 5 h 1.0000 1.20095289 -1.20095289 -1.20095289 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 13.3042077501 @@ -1217,26 +1190,27 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Td Group number 42 Group order 24 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + + NWChem DFT Module ----------------- - - + + Methane Molecule META GGA XC - - + + The DFT is already converged @@ -1253,11 +1227,11 @@ task dft optimize 3 h -1.200953 -1.200953 1.200953 0.000004 0.000004 -0.000004 4 h -1.200953 1.200953 -1.200953 0.000004 -0.000004 0.000004 5 h 1.200953 -1.200953 -1.200953 -0.000004 0.000004 0.000004 - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -40.44610513 -7.8D-08 0.00001 0.00000 0.00018 0.00020 16.9 +@ 2 -40.44610513 -7.8D-08 0.00001 0.00000 0.00018 0.00020 16.4 ok ok ok ok @@ -1266,7 +1240,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.10075 -0.00001 @@ -1279,7 +1253,7 @@ task dft optimize 8 Bend 3 1 4 109.47122 0.00000 9 Bend 3 1 5 109.47122 0.00000 10 Bend 4 1 5 109.47122 0.00000 - + ---------------------- Optimization converged @@ -1288,7 +1262,7 @@ task dft optimize Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -40.44610513 -7.8D-08 0.00001 0.00000 0.00018 0.00020 16.9 +@ 2 -40.44610513 -7.8D-08 0.00001 0.00000 0.00018 0.00020 16.4 ok ok ok ok @@ -1297,7 +1271,7 @@ task dft optimize -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.10075 -0.00001 @@ -1310,14 +1284,14 @@ task dft optimize 8 Bend 3 1 4 109.47122 0.00000 9 Bend 3 1 5 109.47122 0.00000 10 Bend 4 1 5 109.47122 0.00000 - - - + + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 0.00000000 @@ -1325,13 +1299,13 @@ task dft optimize 3 h 1.0000 -1.20095289 -1.20095289 1.20095289 4 h 1.0000 -1.20095289 1.20095289 -1.20095289 5 h 1.0000 1.20095289 -1.20095289 -1.20095289 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 13.3042077501 @@ -1340,30 +1314,30 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Td Group number 42 Group order 24 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.10075 0.00891 @@ -1376,7 +1350,7 @@ task dft optimize 8 Bend 3 1 4 109.47122 0.00000 9 Bend 3 1 5 109.47122 0.00000 10 Bend 4 1 5 109.47122 0.00000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -1410,13 +1384,7 @@ task dft optimize - Task times cpu: 6.7s wall: 8.2s - - - NWChem Input Module - ------------------- - - + Task times cpu: 7.6s wall: 8.1s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1427,12 +1395,11 @@ task dft optimize ------------------------------ create destroy get put acc scatter gather read&inc -calls: 734 734 1.47e+05 1.28e+04 8374 6 0 0 -number of processes/call 1.13e+00 1.25e+00 1.14e+00 4.00e+00 0.00e+00 -bytes total: 1.58e+08 2.70e+07 8.34e+07 2.40e+02 0.00e+00 0.00e+00 -bytes remote: 1.06e+08 1.10e+07 6.15e+07 1.44e+02 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 1168608 bytes - +calls: 906 906 1.50e+05 7476 8996 0 0 1128 +number of processes/call 1.11e+00 1.39e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 1.32e+08 3.21e+07 5.15e+07 0.00e+00 0.00e+00 9.02e+03 +bytes remote: 7.69e+07 1.39e+07 2.62e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 1201376 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1448,43 +1415,40 @@ MA usage statistics: maximum total M-bytes 8 41 + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 5.1.1" (2008), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, D. Wang, E. Apra, T. L. Windus, J. Hammond, P. Nichols, - S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, - M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, M. Krishnan, - A. Vazquez-Mayagoitia, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, - L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, - J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman - K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, - D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening - M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, - R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, - S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, - G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 5.1.1" (2008), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - - Total times cpu: 13.7s wall: 16.9s + Total times cpu: 15.3s wall: 16.4s diff --git a/QA/tests/dft_mpw1k/dft_mpw1k.out b/QA/tests/dft_mpw1k/dft_mpw1k.out index c7d419b32b..b23a29e7c9 100644 --- a/QA/tests/dft_mpw1k/dft_mpw1k.out +++ b/QA/tests/dft_mpw1k/dft_mpw1k.out @@ -1,5 +1,5 @@ argument 1 = dft_mpw1k.nw - + ============================== echo of input deck ============================== @@ -30,89 +30,53 @@ task dft optimize - - - Northwest Computational Chemistry Package (NWChem) 4.7 + + + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, - 1999, 2000, 2001, 2002, 2003, 2004 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = grissino - program = /home/edo/nwchem/bin/LINUX64/nwchem - date = Fri Jun 2 11:40:55 2006 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:33:35 2010 - compiled = Fri Jun 2 11:39:42 PDT 2006 - source = /home/edo/nwchem + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = dft_mpw1k.nw prefix = dft_mpw1k. - data base = ./dft_mpw1k.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.db status = startup - nproc = 2 + nproc = 4 time left = -1s @@ -120,27 +84,27 @@ task dft optimize Memory information ------------------ - heap = 13107201 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428802 doubles = 400.0 Mbytes - verify = yes - hardfail = no + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) ----------------------------------------------------------------------- @@ -153,13 +117,13 @@ task dft optimize auto-z ------ Looking for out-of-plane bends - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.00000000 0.00000000 0.10005184 @@ -167,13 +131,13 @@ task dft optimize 3 H 1.0000 0.57323762 0.00000000 -0.91281306 4 H 1.0000 0.00000000 0.94477639 0.61265754 5 H 1.0000 0.00000000 -0.94477639 0.61265754 - + Atomic Mass ----------- - + C 12.000000 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 13.2293242908 @@ -182,26 +146,26 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 3 - + Symmetry unique atoms - + 1 2 4 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.16383 @@ -214,8 +178,8 @@ task dft optimize 8 Bend 3 1 4 114.52160 9 Bend 3 1 5 114.52160 10 Bend 4 1 5 123.03429 - - + + XYZ format geometry ------------------- 5 @@ -225,7 +189,7 @@ task dft optimize H 0.57323762 0.00000000 -0.91281306 H 0.00000000 0.94477639 0.61265754 H 0.00000000 -0.94477639 0.61265754 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -258,6 +222,9 @@ task dft optimize + library name resolved from: .nwchemrc + library file name is: + Summary of "ao basis" -> "" (cartesian) @@ -267,17 +234,17 @@ task dft optimize * cc-pvtz on all atoms - - + + NWChem Geometry Optimization ---------------------------- - - - - + + + + ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -301,27 +268,27 @@ task dft optimize Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.00000000 0.00000000 0.10005184 @@ -329,13 +296,13 @@ task dft optimize 3 H 1.0000 0.57323762 0.00000000 -0.91281306 4 H 1.0000 0.00000000 0.94477639 0.61265754 5 H 1.0000 0.00000000 -0.94477639 0.61265754 - + Atomic Mass ----------- - + C 12.000000 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 13.2293242908 @@ -344,26 +311,27 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 3 - + Symmetry unique atoms - + 1 2 4 - + + NWChem DFT Module ----------------- - - + + ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) - - + + Basis "ao basis" -> "ao basis" (cartesian) ----- C (Carbon) @@ -378,7 +346,7 @@ task dft optimize 1 S 8.99700000E+00 0.434401 1 S 3.31900000E+00 0.346129 1 S 3.64300000E-01 -0.008983 - + 2 S 8.23600000E+03 -0.000113 2 S 1.23500000E+03 -0.000878 2 S 2.80800000E+02 -0.004540 @@ -387,25 +355,25 @@ task dft optimize 2 S 8.99700000E+00 -0.126895 2 S 3.31900000E+00 -0.170352 2 S 3.64300000E-01 0.598684 - + 3 S 9.05900000E-01 1.000000 - + 4 S 1.28500000E-01 1.000000 - + 5 P 1.87100000E+01 0.014031 5 P 4.13300000E+00 0.086866 5 P 1.20000000E+00 0.290216 - + 6 P 3.82700000E-01 1.000000 - + 7 P 1.20900000E-01 1.000000 - + 8 D 1.09700000E+00 1.000000 - + 9 D 3.18000000E-01 1.000000 - + 10 F 7.61000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -413,17 +381,17 @@ task dft optimize 1 S 3.38700000E+01 0.006068 1 S 5.09500000E+00 0.045308 1 S 1.15900000E+00 0.202822 - + 2 S 3.25800000E-01 1.000000 - + 3 S 1.02700000E-01 1.000000 - + 4 P 1.40700000E+00 1.000000 - + 5 P 3.88000000E-01 1.000000 - + 6 D 1.05700000E+00 1.000000 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -435,7 +403,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -453,7 +421,7 @@ task dft optimize Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- MPW1K Method XC Functional @@ -461,7 +429,7 @@ task dft optimize mPW91 Exchange Functional 0.572 Perdew 1991 Correlation Functional 1.000 non-local Perdew 1991 LDA Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -474,7 +442,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -489,7 +457,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -497,18 +465,15 @@ task dft optimize CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 1.76D+01 - maxproc 2 n = 95 - proc grid 1 X 2 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -39.66973355 Renormalizing density from 10.00 to 9 - + Non-variational initial energy ------------------------------ @@ -517,297 +482,309 @@ task dft optimize 2-e energy = 19.814424 HOMO = -0.789361 LUMO = -0.249979 - - + + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 a1 4 b2 5 b1 6 a1 7 b1 8 a1 9 b2 10 b2 11 a1 12 b1 13 a1 14 a1 15 b1 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 a1 4 b2 5 b1 6 a1 7 b1 8 a1 9 b2 10 b2 11 a1 12 b1 13 a1 14 a1 15 b1 - - Time after variat. SCF: 0.3 - Time prior to 1st pass: 0.3 - Integral file = ./dft_mpw1k.aoints.0 + Time after variat. SCF: 0.2 + Time prior to 1st pass: 0.2 + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 54 Max. records in file = 11291 + Max. records in memory = 28 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 #quartets = 7.330D+04 #integrals = 3.248D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 1 moved= 3 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./dft_mpw1k.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 60217 + Max. records in memory = 7 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.42 9417520 - Stack Space remaining (MW): 13.11 13106278 + Heap Space remaining (MW): 14.46 14459701 + Stack Space remaining (MW): 16.38 16383078 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -39.9757212969 -5.32D+01 2.95D-03 2.56D-01 1.8 + d= 0,ls=0.0,diis 1 -39.9757212969 -5.32D+01 2.95D-03 2.56D-01 0.8 2.45D-03 2.05D-01 - d= 0,ls=0.0,diis 2 -40.0265874379 -5.09D-02 1.18D-03 7.41D-02 2.8 + d= 0,ls=0.0,diis 2 -40.0265874379 -5.09D-02 1.18D-03 7.41D-02 1.2 8.83D-04 5.84D-02 - d= 0,ls=0.0,diis 3 -40.0590307888 -3.24D-02 1.36D-04 8.76D-04 3.6 + d= 0,ls=0.0,diis 3 -40.0590307888 -3.24D-02 1.36D-04 8.76D-04 1.6 1.21D-04 7.46D-04 - d= 0,ls=0.0,diis 4 -40.0594552205 -4.24D-04 2.38D-05 1.09D-05 4.5 + d= 0,ls=0.0,diis 4 -40.0594552205 -4.24D-04 2.38D-05 1.09D-05 1.9 1.59D-05 5.54D-06 - d= 0,ls=0.0,diis 5 -40.0594622282 -7.01D-06 6.13D-06 6.87D-07 5.3 + d= 0,ls=0.0,diis 5 -40.0594622282 -7.01D-06 6.13D-06 6.87D-07 2.3 7.12D-06 7.72D-07 - d= 0,ls=0.0,diis 6 -40.0594629063 -6.78D-07 3.06D-06 6.68D-08 6.2 + d= 0,ls=0.0,diis 6 -40.0594629063 -6.78D-07 3.06D-06 6.68D-08 2.7 2.54D-06 4.90D-08 - Total DFT energy = -40.059462906292 - One electron energy = -75.683302259825 - Coulomb energy = 28.949309632534 - Exchange-Corr. energy = -6.554794569765 + Total DFT energy = -40.059462906293 + One electron energy = -75.683302259824 + Coulomb energy = 28.949309632533 + Exchange-Corr. energy = -6.554794569764 Nuclear repulsion energy = 13.229324290764 Numeric. integr. density = 9.000001809817 - Total iterative time = 5.8s + Total iterative time = 2.5s + - DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + + Vector 1 Occ=1.000000D+00 E=-1.086664D+01 Symmetry=a1 + MO Center= -1.7D-17, 1.6D-17, 1.0D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.991038 1 C s + Vector 2 Occ=1.000000D+00 E=-1.187899D+00 Symmetry=a1 - MO Center= -6.3D-17, -1.7D-15, -2.3D-01, r^2= 8.7D-01 + MO Center= -5.9D-18, 3.5D-18, -2.3D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -0.418265 1 C s - + Vector 3 Occ=1.000000D+00 E=-8.736931D-01 Symmetry=a1 - MO Center= 8.8D-17, -6.8D-15, 1.0D-01, r^2= 1.2D+00 + MO Center= -2.1D-18, -7.9D-18, 1.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.239948 1 C pz 10 0.216479 1 C pz 37 -0.183416 2 H s 52 -0.183416 3 H s 2 0.172250 1 C s - + Vector 4 Occ=1.000000D+00 E=-8.168956D-01 Symmetry=b2 - MO Center= -5.9D-17, 8.9D-15, 2.9D-01, r^2= 1.1D+00 + MO Center= -2.6D-17, -1.1D-15, 2.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.284764 1 C py 9 0.277618 1 C py - 67 0.218194 4 H s 82 -0.218194 5 H s - + 82 -0.218194 5 H s 67 0.218194 4 H s + Vector 5 Occ=1.000000D+00 E=-7.406844D-01 Symmetry=b1 - MO Center= 1.4D-15, -2.9D-17, -2.4D-01, r^2= 1.1D+00 + MO Center= 6.9D-16, -1.7D-17, -2.4D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.362041 1 C px 5 0.291418 1 C px - 52 0.232920 3 H s 37 -0.232920 2 H s - 11 0.161016 1 C px - + 8 -0.362041 1 C px 5 -0.291418 1 C px + 52 -0.232920 3 H s 37 0.232920 2 H s + 11 -0.161016 1 C px + Vector 6 Occ=0.000000D+00 E=-2.000105D-01 Symmetry=a1 - MO Center= -2.7D-16, -1.5D-16, -9.0D-01, r^2= 3.5D+00 + MO Center= -5.9D-14, 6.0D-16, -9.0D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.360795 1 C s 38 -0.987802 2 H s - 53 -0.987802 3 H s 13 -0.536941 1 C pz - 68 -0.425703 4 H s 83 -0.425703 5 H s - 2 0.300171 1 C s 10 -0.200931 1 C pz - 23 -0.187713 1 C dyy 20 -0.169008 1 C dxx - + 4 -2.360795 1 C s 38 0.987802 2 H s + 53 0.987802 3 H s 13 0.536941 1 C pz + 68 0.425703 4 H s 83 0.425703 5 H s + 2 -0.300171 1 C s 10 0.200931 1 C pz + 23 0.187713 1 C dyy 20 0.169008 1 C dxx + Vector 7 Occ=0.000000D+00 E=-1.691810D-01 Symmetry=b1 - MO Center= 8.6D-15, -2.0D-17, -6.7D-01, r^2= 2.6D+00 + MO Center= 4.8D-14, -2.1D-17, -6.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.388056 3 H s 38 -1.388056 2 H s - 11 -0.762187 1 C px 37 -0.368461 2 H s - 52 0.368461 3 H s 8 -0.253534 1 C px + 11 -0.762187 1 C px 52 0.368461 3 H s + 37 -0.368461 2 H s 8 -0.253534 1 C px 5 -0.221895 1 C px - + Vector 8 Occ=0.000000D+00 E=-1.068769D-01 Symmetry=a1 - MO Center= -7.5D-15, -2.4D-13, 3.9D-01, r^2= 4.4D+00 + MO Center= 7.2D-15, -1.5D-16, 3.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 -1.507505 5 H s 68 -1.507505 4 H s + 68 -1.507505 4 H s 83 -1.507505 5 H s 4 1.271762 1 C s 13 1.221501 1 C pz - 38 0.673093 2 H s 53 0.673093 3 H s - 10 0.294752 1 C pz 37 0.215642 2 H s - 52 0.215642 3 H s 7 0.195426 1 C pz - + 53 0.673093 3 H s 38 0.673093 2 H s + 10 0.294752 1 C pz 52 0.215642 3 H s + 37 0.215642 2 H s 7 0.195426 1 C pz + Vector 9 Occ=0.000000D+00 E=-8.720713D-02 Symmetry=b2 - MO Center= -6.5D-18, 2.1D-13, 7.3D-01, r^2= 4.0D+00 + MO Center= 1.7D-16, -2.4D-14, 7.3D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 -1.930257 4 H s 83 1.930257 5 H s - 12 1.642752 1 C py 67 -0.398788 4 H s - 82 0.398788 5 H s 9 0.283266 1 C py - 6 0.191942 1 C py - + 83 -1.930257 5 H s 68 1.930257 4 H s + 12 -1.642752 1 C py 67 0.398788 4 H s + 82 -0.398788 5 H s 9 -0.283266 1 C py + 6 -0.191942 1 C py + Vector 10 Occ=0.000000D+00 E=-1.060628D-02 Symmetry=b2 - MO Center= 1.1D-16, 5.8D-14, -3.1D-01, r^2= 3.6D+00 + MO Center= -1.8D-16, 5.0D-15, -3.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.531988 1 C py 82 1.320825 5 H s - 67 -1.320825 4 H s 24 0.361442 1 C dyz - 88 0.179803 5 H py 73 0.179803 4 H py - + 12 -1.531988 1 C py 82 -1.320825 5 H s + 67 1.320825 4 H s 24 -0.361442 1 C dyz + 88 -0.179803 5 H py 73 -0.179803 4 H py + Vector 11 Occ=0.000000D+00 E= 2.006133D-03 Symmetry=a1 - MO Center= -6.2D-16, -3.3D-14, 5.9D-01, r^2= 3.6D+00 + MO Center= -2.1D-15, -4.4D-15, 5.9D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -1.700431 1 C pz 52 -1.167646 3 H s - 37 -1.167646 2 H s 67 0.747085 4 H s - 82 0.747085 5 H s 25 0.293976 1 C dzz - 10 -0.283718 1 C pz 23 -0.227204 1 C dyy - 4 0.192394 1 C s - + 13 1.700431 1 C pz 52 1.167646 3 H s + 37 1.167646 2 H s 67 -0.747085 4 H s + 82 -0.747085 5 H s 25 -0.293976 1 C dzz + 10 0.283718 1 C pz 23 0.227204 1 C dyy + 4 -0.192394 1 C s + Vector 12 Occ=0.000000D+00 E= 1.205058D-02 Symmetry=b1 - MO Center= 1.1D-14, 3.5D-16, -2.3D-01, r^2= 4.4D+00 + MO Center= 1.8D-14, -1.1D-16, -2.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.177482 3 H s 38 -1.177482 2 H s - 52 -0.958823 3 H s 37 0.958823 2 H s - 11 0.807454 1 C px 8 -0.509542 1 C px - + 38 1.177482 2 H s 53 -1.177482 3 H s + 52 0.958823 3 H s 37 -0.958823 2 H s + 11 -0.807454 1 C px 8 0.509542 1 C px + Vector 13 Occ=0.000000D+00 E= 6.235269D-02 Symmetry=a1 - MO Center= -8.5D-15, 5.0D-15, -6.1D-02, r^2= 2.8D+00 + MO Center= -3.0D-15, 8.9D-15, -6.1D-02, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.286099 1 C s 67 -0.963792 4 H s - 82 -0.963792 5 H s 25 -0.598697 1 C dzz - 13 0.488580 1 C pz 52 -0.467783 3 H s - 37 -0.467783 2 H s 38 0.381648 2 H s - 53 0.381648 3 H s 23 -0.315442 1 C dyy - + 4 -2.286099 1 C s 67 0.963792 4 H s + 82 0.963792 5 H s 25 0.598697 1 C dzz + 13 -0.488580 1 C pz 52 0.467783 3 H s + 37 0.467783 2 H s 38 -0.381648 2 H s + 53 -0.381648 3 H s 23 0.315442 1 C dyy + Vector 14 Occ=0.000000D+00 E= 1.580325D-01 Symmetry=a1 - MO Center= -3.4D-15, 3.3D-15, -9.9D-01, r^2= 4.4D+00 + MO Center= 1.1D-14, 2.3D-14, -9.9D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -8.966364 1 C s 38 2.114927 2 H s - 53 2.114927 3 H s 13 2.083316 1 C pz + 4 -8.966364 1 C s 53 2.114927 3 H s + 38 2.114927 2 H s 13 2.083316 1 C pz 23 1.358816 1 C dyy 20 1.173925 1 C dxx 3 0.992992 1 C s 25 0.741399 1 C dzz - 83 0.691290 5 H s 68 0.691290 4 H s - + 68 0.691290 4 H s 83 0.691290 5 H s + Vector 15 Occ=0.000000D+00 E= 1.816820D-01 Symmetry=b1 - MO Center= -3.1D-15, -1.8D-18, -5.8D-01, r^2= 4.7D+00 + MO Center= -7.6D-15, -7.2D-17, -5.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 2.950240 3 H s 38 -2.950240 2 H s 11 -2.119590 1 C px 8 0.874480 1 C px 22 0.658566 1 C dxz 31 -0.366563 1 C fxzz 59 0.298856 3 H pz 44 -0.298856 2 H pz - 52 -0.241975 3 H s 37 0.241975 2 H s - + 37 0.241975 2 H s 52 -0.241975 3 H s + Vector 16 Occ=0.000000D+00 E= 2.340860D-01 Symmetry=a1 - MO Center= -7.6D-17, -4.1D-15, 6.8D-01, r^2= 4.6D+00 + MO Center= -1.5D-15, 4.6D-15, 6.8D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.691639 1 C s 83 2.570513 5 H s - 68 2.570513 4 H s 13 -2.380095 1 C pz - 25 1.181331 1 C dzz 20 1.140024 1 C dxx - 53 -0.675369 3 H s 38 -0.675369 2 H s - 3 0.647943 1 C s 73 -0.512158 4 H py - + 4 5.691639 1 C s 68 -2.570513 4 H s + 83 -2.570513 5 H s 13 2.380095 1 C pz + 25 -1.181331 1 C dzz 20 -1.140024 1 C dxx + 53 0.675369 3 H s 38 0.675369 2 H s + 3 -0.647943 1 C s 73 0.512158 4 H py + Vector 17 Occ=0.000000D+00 E= 2.496760D-01 Symmetry=b2 - MO Center= -5.2D-15, 7.7D-15, 6.5D-01, r^2= 4.5D+00 + MO Center= -2.3D-17, -1.5D-14, 6.5D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.292048 1 C py 83 2.932028 5 H s - 68 -2.932028 4 H s 24 1.240198 1 C dyz - 88 0.534774 5 H py 73 0.534774 4 H py - 82 0.490049 5 H s 67 -0.490049 4 H s - 89 -0.343221 5 H pz 74 0.343221 4 H pz - + 12 -3.292048 1 C py 83 -2.932028 5 H s + 68 2.932028 4 H s 24 -1.240198 1 C dyz + 88 -0.534774 5 H py 73 -0.534774 4 H py + 82 -0.490049 5 H s 67 0.490049 4 H s + 89 0.343221 5 H pz 74 -0.343221 4 H pz + Vector 18 Occ=0.000000D+00 E= 2.552072D-01 Symmetry=a2 - MO Center= 4.9D-15, 7.9D-16, 7.7D-02, r^2= 1.8D+00 + MO Center= 2.0D-15, -5.6D-15, 7.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.803463 1 C dxy 72 0.318478 4 H px - 87 -0.318478 5 H px 43 -0.295553 2 H py - 58 0.295553 3 H py - + 21 -0.803463 1 C dxy 87 0.318478 5 H px + 72 -0.318478 4 H px 58 -0.295553 3 H py + 43 0.295553 2 H py + Vector 19 Occ=0.000000D+00 E= 4.543233D-01 Symmetry=a1 - MO Center= 1.1D-15, 7.0D-15, -3.7D-01, r^2= 2.6D+00 + MO Center= -7.5D-16, 5.1D-15, -3.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.646814 1 C s 82 -1.289220 5 H s - 67 -1.289220 4 H s 37 -1.254399 2 H s - 52 -1.254399 3 H s 20 -1.048914 1 C dxx - 68 -0.575032 4 H s 83 -0.575032 5 H s - 13 -0.483003 1 C pz 38 -0.444857 2 H s - + 4 -5.646814 1 C s 67 1.289220 4 H s + 82 1.289220 5 H s 37 1.254399 2 H s + 52 1.254399 3 H s 20 1.048914 1 C dxx + 68 0.575032 4 H s 83 0.575032 5 H s + 13 0.483003 1 C pz 53 0.444857 3 H s + Vector 20 Occ=0.000000D+00 E= 5.555701D-01 Symmetry=b2 - MO Center= 3.0D-15, -4.3D-16, -1.5D-01, r^2= 2.6D+00 + MO Center= 1.2D-15, 6.1D-15, -1.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.295975 1 C py 67 1.020014 4 H s - 82 -1.020014 5 H s 58 0.649880 3 H py + 12 -1.295975 1 C py 82 -1.020014 5 H s + 67 1.020014 4 H s 58 0.649880 3 H py 43 0.649880 2 H py 9 -0.486778 1 C py - 24 -0.472837 1 C dyz 89 -0.419560 5 H pz - 74 0.419560 4 H pz 68 0.403165 4 H s - - + 24 -0.472837 1 C dyz 74 0.419560 4 H pz + 89 -0.419560 5 H pz 68 0.403165 4 H s + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + + Vector 1 Occ=1.000000D+00 E=-1.085408D+01 Symmetry=a1 + MO Center= 5.3D-18, 8.3D-18, 1.0D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.992092 1 C s + Vector 2 Occ=1.000000D+00 E=-1.123541D+00 Symmetry=a1 - MO Center= 5.6D-16, 2.3D-15, -2.0D-01, r^2= 9.1D-01 + MO Center= 3.4D-18, -2.7D-18, -2.0D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.412578 1 C s - + 2 0.412578 1 C s + Vector 3 Occ=1.000000D+00 E=-8.531575D-01 Symmetry=a1 - MO Center= 1.0D-17, 1.7D-17, 7.3D-02, r^2= 1.2D+00 + MO Center= 9.1D-18, -2.6D-17, 7.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.243803 1 C pz 10 0.216791 1 C pz - 37 -0.178889 2 H s 52 -0.178889 3 H s - 67 0.156295 4 H s 82 0.156295 5 H s - + 7 -0.243803 1 C pz 10 -0.216791 1 C pz + 52 0.178889 3 H s 37 0.178889 2 H s + 67 -0.156295 4 H s 82 -0.156295 5 H s + Vector 4 Occ=1.000000D+00 E=-8.080803D-01 Symmetry=b2 - MO Center= 5.2D-17, -2.6D-15, 3.0D-01, r^2= 1.1D+00 + MO Center= 8.3D-18, 7.4D-16, 3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.280869 1 C py 9 0.246778 1 C py - 67 0.239038 4 H s 82 -0.239038 5 H s - + 82 -0.239038 5 H s 67 0.239038 4 H s + Vector 5 Occ=0.000000D+00 E=-4.683723D-01 Symmetry=b1 - MO Center= -5.3D-16, -1.3D-16, -2.9D-01, r^2= 1.3D+00 + MO Center= 2.7D-15, -9.4D-18, -2.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.272539 1 C px 5 -0.252395 1 C px - 52 -0.252121 3 H s 37 0.252121 2 H s - 11 -0.220112 1 C px 38 0.170189 2 H s - 53 -0.170189 3 H s - + 8 0.272539 1 C px 5 0.252395 1 C px + 37 -0.252121 2 H s 52 0.252121 3 H s + 11 0.220112 1 C px 38 -0.170189 2 H s + 53 0.170189 3 H s + Vector 6 Occ=0.000000D+00 E=-1.839765D-01 Symmetry=a1 - MO Center= -3.1D-15, -4.5D-15, -9.3D-01, r^2= 3.7D+00 + MO Center= 1.4D-16, -1.2D-16, -9.3D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.539197 1 C s 38 -1.034199 2 H s @@ -815,139 +792,139 @@ File balance: exchanges= 1 moved= 3 time= 0.0 68 -0.469301 4 H s 83 -0.469301 5 H s 2 0.292473 1 C s 20 -0.202208 1 C dxx 23 -0.188081 1 C dyy 10 -0.184979 1 C pz - + Vector 7 Occ=0.000000D+00 E=-1.128290D-01 Symmetry=b1 - MO Center= 4.3D-14, 1.5D-16, -6.4D-01, r^2= 3.1D+00 + MO Center= -8.1D-15, 2.9D-17, -6.4D-01, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 -1.674289 3 H s 38 1.674289 2 H s 11 0.979161 1 C px 52 -0.302385 3 H s 37 0.302385 2 H s 5 0.209163 1 C px 8 0.151011 1 C px - + Vector 8 Occ=0.000000D+00 E=-1.015497D-01 Symmetry=a1 - MO Center= -4.6D-14, 1.7D-16, 3.7D-01, r^2= 4.5D+00 + MO Center= 9.9D-15, 3.6D-16, 3.7D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.528381 4 H s 83 1.528381 5 H s 13 -1.248863 1 C pz 4 -1.241292 1 C s - 38 -0.698237 2 H s 53 -0.698237 3 H s - 10 -0.293189 1 C pz 37 -0.217823 2 H s - 52 -0.217823 3 H s 7 -0.193951 1 C pz - + 53 -0.698237 3 H s 38 -0.698237 2 H s + 10 -0.293189 1 C pz 52 -0.217823 3 H s + 37 -0.217823 2 H s 7 -0.193951 1 C pz + Vector 9 Occ=0.000000D+00 E=-8.315178D-02 Symmetry=b2 - MO Center= -7.3D-19, -1.0D-15, 7.6D-01, r^2= 4.1D+00 + MO Center= -1.4D-16, 6.2D-15, 7.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 -1.959714 5 H s 68 1.959714 4 H s + 68 1.959714 4 H s 83 -1.959714 5 H s 12 -1.634178 1 C py 82 -0.353159 5 H s 67 0.353159 4 H s 9 -0.268705 1 C py 6 -0.198295 1 C py - + Vector 10 Occ=0.000000D+00 E=-4.415522D-03 Symmetry=b2 - MO Center= 1.7D-16, -4.7D-14, -3.2D-01, r^2= 3.6D+00 + MO Center= -2.6D-16, 3.0D-14, -3.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.576402 1 C py 67 -1.329797 4 H s - 82 1.329797 5 H s 24 0.344195 1 C dyz + 12 1.576402 1 C py 82 1.329797 5 H s + 67 -1.329797 4 H s 24 0.344195 1 C dyz 88 0.177369 5 H py 73 0.177369 4 H py - + Vector 11 Occ=0.000000D+00 E= 5.091759D-03 Symmetry=a1 - MO Center= 4.9D-16, 5.5D-14, 6.6D-01, r^2= 3.5D+00 + MO Center= 5.8D-15, -3.4D-14, 6.6D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 -1.769682 1 C pz 37 -1.173846 2 H s - 52 -1.173846 3 H s 82 0.777211 5 H s - 67 0.777211 4 H s 25 0.306705 1 C dzz + 52 -1.173846 3 H s 67 0.777211 4 H s + 82 0.777211 5 H s 25 0.306705 1 C dzz 10 -0.287743 1 C pz 4 0.281359 1 C s 23 -0.255015 1 C dyy - + Vector 12 Occ=0.000000D+00 E= 4.222278D-02 Symmetry=b1 - MO Center= 5.7D-15, 3.9D-19, -3.0D-01, r^2= 4.3D+00 + MO Center= -7.0D-17, -1.7D-19, -3.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.242041 3 H s 38 -1.242041 2 H s - 52 -1.038853 3 H s 37 1.038853 2 H s - 11 0.770269 1 C px 8 -0.560209 1 C px - + 38 1.242041 2 H s 53 -1.242041 3 H s + 37 -1.038853 2 H s 52 1.038853 3 H s + 11 -0.770269 1 C px 8 0.560209 1 C px + Vector 13 Occ=0.000000D+00 E= 9.349566D-02 Symmetry=a1 - MO Center= 1.9D-15, 3.3D-15, -9.3D-02, r^2= 2.9D+00 + MO Center= -2.2D-15, 5.9D-15, -9.3D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.523645 1 C s 67 -1.015616 4 H s 82 -1.015616 5 H s 25 -0.607414 1 C dzz 13 0.582720 1 C pz 52 -0.538150 3 H s 37 -0.538150 2 H s 53 0.447009 3 H s - 38 0.447009 2 H s 68 -0.310308 4 H s - + 38 0.447009 2 H s 83 -0.310308 5 H s + Vector 14 Occ=0.000000D+00 E= 1.774775D-01 Symmetry=a1 - MO Center= 7.3D-14, 4.8D-14, -9.7D-01, r^2= 4.4D+00 + MO Center= 2.1D-13, 7.7D-15, -9.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 9.349441 1 C s 53 -2.106025 3 H s - 38 -2.106025 2 H s 13 -2.048808 1 C pz - 23 -1.411253 1 C dyy 20 -1.254255 1 C dxx - 3 -1.031000 1 C s 25 -0.790099 1 C dzz - 68 -0.727211 4 H s 83 -0.727211 5 H s - + 4 -9.349441 1 C s 53 2.106025 3 H s + 38 2.106025 2 H s 13 2.048808 1 C pz + 23 1.411253 1 C dyy 20 1.254255 1 C dxx + 3 1.031000 1 C s 25 0.790099 1 C dzz + 68 0.727211 4 H s 83 0.727211 5 H s + Vector 15 Occ=0.000000D+00 E= 2.249471D-01 Symmetry=b1 - MO Center= -6.9D-14, 1.5D-18, -4.9D-01, r^2= 4.3D+00 + MO Center= -2.1D-13, 4.0D-18, -4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -2.798590 2 H s 53 2.798590 3 H s - 11 -2.097384 1 C px 8 0.932426 1 C px - 22 0.757717 1 C dxz 31 -0.388785 1 C fxzz - 44 -0.349680 2 H pz 59 0.349680 3 H pz - 42 -0.213030 2 H px 57 -0.213030 3 H px - + 38 2.798590 2 H s 53 -2.798590 3 H s + 11 2.097384 1 C px 8 -0.932426 1 C px + 22 -0.757717 1 C dxz 31 0.388785 1 C fxzz + 44 0.349680 2 H pz 59 -0.349680 3 H pz + 42 0.213030 2 H px 57 0.213030 3 H px + Vector 16 Occ=0.000000D+00 E= 2.407076D-01 Symmetry=a1 - MO Center= -2.3D-17, -8.5D-15, 6.9D-01, r^2= 4.5D+00 + MO Center= 8.3D-16, -5.1D-15, 6.9D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.578116 1 C s 83 -2.543519 5 H s - 68 -2.543519 4 H s 13 2.356979 1 C pz - 25 -1.191637 1 C dzz 20 -1.122364 1 C dxx - 38 0.659535 2 H s 53 0.659535 3 H s - 3 -0.646033 1 C s 73 0.516892 4 H py - + 4 -5.578116 1 C s 83 2.543519 5 H s + 68 2.543519 4 H s 13 -2.356979 1 C pz + 25 1.191637 1 C dzz 20 1.122364 1 C dxx + 53 -0.659535 3 H s 38 -0.659535 2 H s + 3 0.646033 1 C s 73 -0.516892 4 H py + Vector 17 Occ=0.000000D+00 E= 2.540840D-01 Symmetry=b2 - MO Center= 3.2D-16, -4.5D-14, 6.3D-01, r^2= 4.4D+00 + MO Center= 2.8D-16, -2.7D-15, 6.3D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -3.297782 1 C py 83 -2.920530 5 H s 68 2.920530 4 H s 24 -1.248942 1 C dyz - 73 -0.543725 4 H py 88 -0.543725 5 H py - 67 0.513118 4 H s 82 -0.513118 5 H s - 74 -0.350042 4 H pz 89 0.350042 5 H pz - + 88 -0.543725 5 H py 73 -0.543725 4 H py + 82 -0.513118 5 H s 67 0.513118 4 H s + 89 0.350042 5 H pz 74 -0.350042 4 H pz + Vector 18 Occ=0.000000D+00 E= 2.881169D-01 Symmetry=a2 - MO Center= -8.6D-16, 1.1D-17, 1.3D-01, r^2= 1.9D+00 + MO Center= -1.6D-16, 4.0D-17, 1.3D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -0.716133 1 C dxy 72 -0.370274 4 H px - 87 0.370274 5 H px 43 0.286230 2 H py - 58 -0.286230 3 H py - + 87 0.370274 5 H px 58 -0.286230 3 H py + 43 0.286230 2 H py + Vector 19 Occ=0.000000D+00 E= 4.877670D-01 Symmetry=a1 - MO Center= 1.3D-16, -4.2D-15, -4.2D-01, r^2= 2.4D+00 + MO Center= -8.6D-15, 6.4D-15, -4.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 5.125604 1 C s 52 -1.218771 3 H s 37 -1.218771 2 H s 82 -1.214003 5 H s 67 -1.214003 4 H s 20 -0.978494 1 C dxx - 83 -0.566776 5 H s 68 -0.566776 4 H s + 68 -0.566776 4 H s 83 -0.566776 5 H s 42 0.419123 2 H px 57 -0.419123 3 H px - + Vector 20 Occ=0.000000D+00 E= 5.613424D-01 Symmetry=b2 - MO Center= 1.9D-16, -3.7D-16, -1.2D-01, r^2= 2.5D+00 + MO Center= 5.8D-16, 3.3D-15, -1.2D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.140699 1 C py 82 0.900324 5 H s - 67 -0.900324 4 H s 58 -0.632482 3 H py + 12 1.140699 1 C py 67 -0.900324 4 H s + 82 0.900324 5 H s 58 -0.632482 3 H py 43 -0.632482 2 H py 74 -0.452118 4 H pz 89 0.452118 5 H pz 9 0.444502 1 C py 24 0.409764 1 C dyz 88 0.354469 5 H py - + alpha - beta orbital overlaps ----------------------------- @@ -1006,7 +983,7 @@ File balance: exchanges= 1 moved= 3 time= 0.0 Expectation value of S2: -------------------------- = 0.7537 (Exact = 0.7500) - + center of mass -------------- @@ -1017,37 +994,37 @@ File balance: exchanges= 1 moved= 3 time= 0.0 15.474270485939 0.000000000000 0.000000000000 0.000000000000 11.414581954925 0.000000000000 0.000000000000 0.000000000000 8.790244180626 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -4.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.563037 -0.037219 -0.525818 0.000000 - + 2 2 0 0 -4.245465 -4.419378 -2.173000 2.346913 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -3.755123 -5.292788 -4.837416 6.375081 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -2.360789 -6.179739 -5.027349 8.846298 - - Parallel integral file used 75 records with 0 large values - - + Parallel integral file used 77 records with 0 large values + + + NWChem DFT Gradient Module -------------------------- - - + + ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) - - + + charge = 1.00 wavefunction = open shell @@ -1064,18 +1041,18 @@ File balance: exchanges= 1 moved= 3 time= 0.0 3 H 1.083262 0.000000 -1.724967 0.000062 0.000000 0.006324 4 H 0.000000 1.785368 1.157755 0.000000 -0.002486 -0.000561 5 H 0.000000 -1.785368 1.157755 0.000000 0.002486 -0.000561 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 2.19 | + | CPU | 0.00 | 0.82 | ---------------------------------------- - | WALL | 0.01 | 2.20 | + | WALL | 0.00 | 0.83 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -40.05946291 0.0D+00 0.00547 0.00293 0.00000 0.00000 10.2 +@ 0 -40.05946291 0.0D+00 0.00547 0.00293 0.00000 0.00000 4.2 ok ok @@ -1084,7 +1061,7 @@ File balance: exchanges= 1 moved= 3 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.16383 -0.00547 @@ -1097,16 +1074,17 @@ File balance: exchanges= 1 moved= 3 time= 0.0 8 Bend 3 1 4 114.52160 -0.00009 9 Bend 3 1 5 114.52160 -0.00009 10 Bend 4 1 5 123.03429 -0.00090 - + + NWChem DFT Module ----------------- - - + + ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1124,7 +1102,7 @@ File balance: exchanges= 1 moved= 3 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- MPW1K Method XC Functional @@ -1132,7 +1110,7 @@ File balance: exchanges= 1 moved= 3 time= 0.0 mPW91 Exchange Functional 0.572 Perdew 1991 Correlation Functional 1.000 non-local Perdew 1991 LDA Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1145,7 +1123,7 @@ File balance: exchanges= 1 moved= 3 time= 0.0 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1160,7 +1138,7 @@ File balance: exchanges= 1 moved= 3 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1168,211 +1146,214 @@ File balance: exchanges= 1 moved= 3 time= 0.0 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 1.77D+01 - maxproc 2 n = 95 - proc grid 1 X 2 Loading old vectors from job with title : ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 a1 4 b2 5 b1 6 a1 7 b1 8 a1 9 b2 10 b2 11 a1 12 b1 13 a1 14 a1 15 b1 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 a1 4 b2 5 b1 6 a1 7 b1 8 a1 9 b2 10 b2 11 a1 12 b1 13 a1 14 a1 15 b1 - - Time after variat. SCF: 9.5 - Time prior to 1st pass: 9.5 - Integral file = ./dft_mpw1k.aoints.0 + Time after variat. SCF: 4.1 + Time prior to 1st pass: 4.1 + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 54 Max. records in file = 11291 + Max. records in memory = 28 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 #quartets = 7.330D+04 #integrals = 3.247D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= 0.0 +File balance: exchanges= 1 moved= 2 time= 0.0 - Grid_pts file = ./dft_mpw1k.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 60217 + Max. records in memory = 7 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.42 9417520 - Stack Space remaining (MW): 13.11 13106278 + Heap Space remaining (MW): 14.46 14459701 + Stack Space remaining (MW): 16.38 16383078 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -40.0596269911 -5.32D+01 1.18D-04 3.52D-04 11.0 + d= 0,ls=0.0,diis 1 -40.0596269911 -5.32D+01 1.18D-04 3.52D-04 4.8 6.36D-05 1.48D-04 - d= 0,ls=0.0,diis 2 -40.0597720608 -1.45D-04 4.49D-05 2.05D-05 11.9 + d= 0,ls=0.0,diis 2 -40.0597720608 -1.45D-04 4.49D-05 2.05D-05 5.1 1.55D-05 7.55D-06 - d= 0,ls=0.0,diis 3 -40.0597827930 -1.07D-05 9.43D-06 4.46D-06 12.7 + d= 0,ls=0.0,diis 3 -40.0597827930 -1.07D-05 9.43D-06 4.46D-06 5.5 9.73D-06 6.16D-06 - d= 0,ls=0.0,diis 4 -40.0597857713 -2.98D-06 7.76D-06 2.27D-07 13.6 + d= 0,ls=0.0,diis 4 -40.0597857713 -2.98D-06 7.76D-06 2.27D-07 5.9 3.47D-06 1.19D-07 - d= 0,ls=0.0,diis 5 -40.0597860857 -3.14D-07 1.35D-06 7.94D-09 14.4 + d= 0,ls=0.0,diis 5 -40.0597860857 -3.14D-07 1.35D-06 7.94D-09 6.3 1.15D-06 1.13D-08 - Total DFT energy = -40.059786085740 - One electron energy = -75.571268953949 - Coulomb energy = 28.891131222993 - Exchange-Corr. energy = -6.548219253594 - Nuclear repulsion energy = 13.168570898811 + Total DFT energy = -40.059786085742 + One electron energy = -75.571268951791 + Coulomb energy = 28.891131221964 + Exchange-Corr. energy = -6.548219253457 + Nuclear repulsion energy = 13.168570897543 Numeric. integr. density = 9.000000840445 - Total iterative time = 4.9s + Total iterative time = 2.1s + - DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + + Vector 1 Occ=1.000000D+00 E=-1.086836D+01 Symmetry=a1 + MO Center= -1.4D-20, 2.1D-20, 1.1D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.990873 1 C s + Vector 2 Occ=1.000000D+00 E=-1.186471D+00 Symmetry=a1 - MO Center= -3.5D-16, -4.2D-17, -2.4D-01, r^2= 8.7D-01 + MO Center= -8.7D-18, -3.6D-17, -2.4D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -0.416378 1 C s - + Vector 3 Occ=1.000000D+00 E=-8.749323D-01 Symmetry=a1 - MO Center= -1.8D-15, -1.0D-14, 1.0D-01, r^2= 1.2D+00 + MO Center= 4.4D-18, 5.9D-18, 1.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.236638 1 C pz 10 -0.214419 1 C pz - 37 0.184143 2 H s 52 0.184143 3 H s - 2 -0.177937 1 C s - + 7 0.236638 1 C pz 10 0.214419 1 C pz + 37 -0.184143 2 H s 52 -0.184143 3 H s + 2 0.177937 1 C s + Vector 4 Occ=1.000000D+00 E=-8.161113D-01 Symmetry=b2 - MO Center= -1.3D-16, 1.1D-14, 3.0D-01, r^2= 1.1D+00 + MO Center= -3.8D-18, 3.5D-15, 3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.284498 1 C py 9 0.277748 1 C py - 67 0.218096 4 H s 82 -0.218096 5 H s - + 6 -0.284498 1 C py 9 -0.277748 1 C py + 82 0.218096 5 H s 67 -0.218096 4 H s + Vector 5 Occ=1.000000D+00 E=-7.321030D-01 Symmetry=b1 - MO Center= 3.8D-16, 1.4D-19, -2.2D-01, r^2= 1.1D+00 + MO Center= -9.4D-16, -6.8D-18, -2.2D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.370671 1 C px 5 -0.294176 1 C px - 52 -0.227805 3 H s 37 0.227805 2 H s - 11 -0.167394 1 C px - + 8 0.370671 1 C px 5 0.294176 1 C px + 52 0.227805 3 H s 37 -0.227805 2 H s + 11 0.167394 1 C px + Vector 6 Occ=0.000000D+00 E=-2.040753D-01 Symmetry=a1 - MO Center= -1.1D-17, -4.0D-16, -9.0D-01, r^2= 3.4D+00 + MO Center= -2.1D-16, -8.6D-16, -9.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.270093 1 C s 38 -0.958927 2 H s - 53 -0.958927 3 H s 13 -0.545206 1 C pz - 83 -0.402060 5 H s 68 -0.402060 4 H s - 2 0.299570 1 C s 10 -0.208668 1 C pz - 23 -0.179937 1 C dyy 20 -0.160624 1 C dxx - + 4 -2.270093 1 C s 38 0.958927 2 H s + 53 0.958927 3 H s 13 0.545206 1 C pz + 83 0.402060 5 H s 68 0.402060 4 H s + 2 -0.299570 1 C s 10 0.208668 1 C pz + 23 0.179937 1 C dyy 20 0.160624 1 C dxx + Vector 7 Occ=0.000000D+00 E=-1.697730D-01 Symmetry=b1 - MO Center= 1.8D-15, -4.8D-19, -6.8D-01, r^2= 2.6D+00 + MO Center= 6.7D-16, 1.3D-18, -6.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -1.405830 2 H s 53 1.405830 3 H s - 11 -0.738560 1 C px 52 0.365434 3 H s - 37 -0.365434 2 H s 8 -0.247874 1 C px - 5 -0.219529 1 C px - + 53 -1.405830 3 H s 38 1.405830 2 H s + 11 0.738560 1 C px 52 -0.365434 3 H s + 37 0.365434 2 H s 8 0.247874 1 C px + 5 0.219529 1 C px + Vector 8 Occ=0.000000D+00 E=-1.087699D-01 Symmetry=a1 - MO Center= 3.2D-16, -1.1D-16, 4.1D-01, r^2= 4.4D+00 + MO Center= -2.0D-16, -2.8D-15, 4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 1.493647 4 H s 83 1.493647 5 H s - 4 -1.311298 1 C s 13 -1.197846 1 C pz - 53 -0.626600 3 H s 38 -0.626600 2 H s - 10 -0.287056 1 C pz 52 -0.218830 3 H s - 37 -0.218830 2 H s 7 -0.195006 1 C pz - + 83 -1.493647 5 H s 68 -1.493647 4 H s + 4 1.311298 1 C s 13 1.197846 1 C pz + 38 0.626600 2 H s 53 0.626600 3 H s + 10 0.287056 1 C pz 37 0.218830 2 H s + 52 0.218830 3 H s 7 0.195006 1 C pz + Vector 9 Occ=0.000000D+00 E=-8.770117D-02 Symmetry=b2 - MO Center= -2.0D-17, 5.6D-15, 7.4D-01, r^2= 4.0D+00 + MO Center= -7.6D-20, 3.9D-16, 7.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 1.919015 4 H s 83 -1.919015 5 H s - 12 -1.641926 1 C py 67 0.399556 4 H s - 82 -0.399556 5 H s 9 -0.280522 1 C py - 6 -0.192418 1 C py - + 68 -1.919015 4 H s 83 1.919015 5 H s + 12 1.641926 1 C py 67 -0.399556 4 H s + 82 0.399556 5 H s 9 0.280522 1 C py + 6 0.192418 1 C py + Vector 10 Occ=0.000000D+00 E=-1.085012D-02 Symmetry=b2 - MO Center= -8.0D-16, -2.2D-15, -3.1D-01, r^2= 3.6D+00 + MO Center= -2.1D-17, 1.3D-14, -3.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.519419 1 C py 67 1.312784 4 H s - 82 -1.312784 5 H s 24 -0.360715 1 C dyz - 73 -0.180382 4 H py 88 -0.180382 5 H py - + 12 1.519419 1 C py 82 1.312784 5 H s + 67 -1.312784 4 H s 24 0.360715 1 C dyz + 88 0.180382 5 H py 73 0.180382 4 H py + Vector 11 Occ=0.000000D+00 E=-2.309479D-04 Symmetry=a1 - MO Center= 2.4D-16, 1.1D-14, 4.9D-01, r^2= 3.8D+00 + MO Center= -1.4D-16, -1.9D-14, 4.9D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.593836 1 C pz 37 1.163562 2 H s - 52 1.163562 3 H s 82 -0.681061 5 H s - 67 -0.681061 4 H s 10 0.256074 1 C pz + 13 1.593836 1 C pz 52 1.163562 3 H s + 37 1.163562 2 H s 67 -0.681061 4 H s + 82 -0.681061 5 H s 10 0.256074 1 C pz 25 -0.255824 1 C dzz 4 -0.247150 1 C s - 23 0.232369 1 C dyy 53 -0.166282 3 H s - + 23 0.232369 1 C dyy 38 -0.166282 2 H s + Vector 12 Occ=0.000000D+00 E= 1.545737D-02 Symmetry=b1 - MO Center= 5.2D-17, 5.0D-19, -2.3D-01, r^2= 4.3D+00 + MO Center= -4.4D-16, -5.9D-20, -2.3D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.184640 3 H s 38 -1.184640 2 H s - 37 0.944106 2 H s 52 -0.944106 3 H s - 11 0.817273 1 C px 8 -0.543054 1 C px - + 38 1.184640 2 H s 53 -1.184640 3 H s + 52 0.944106 3 H s 37 -0.944106 2 H s + 11 -0.817273 1 C px 8 0.543054 1 C px + Vector 13 Occ=0.000000D+00 E= 5.650429D-02 Symmetry=a1 - MO Center= 6.2D-16, -5.8D-15, 2.2D-02, r^2= 2.9D+00 + MO Center= 2.4D-15, 8.6D-15, 2.2D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.139102 1 C s 67 -1.003426 4 H s 82 -1.003426 5 H s 13 0.644064 1 C pz - 25 -0.620868 1 C dzz 53 0.426700 3 H s - 38 0.426700 2 H s 37 -0.375676 2 H s + 25 -0.620868 1 C dzz 38 0.426700 2 H s + 53 0.426700 3 H s 37 -0.375676 2 H s 52 -0.375676 3 H s 23 -0.285776 1 C dyy - + Vector 14 Occ=0.000000D+00 E= 1.550509D-01 Symmetry=a1 - MO Center= -3.2D-13, 3.1D-14, -9.8D-01, r^2= 4.4D+00 + MO Center= -7.6D-17, 3.0D-15, -9.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 8.836713 1 C s 13 -2.103348 1 C pz - 38 -2.070336 2 H s 53 -2.070336 3 H s - 23 -1.353590 1 C dyy 20 -1.176155 1 C dxx - 3 -0.991071 1 C s 25 -0.730457 1 C dzz - 68 -0.669169 4 H s 83 -0.669169 5 H s - + 4 -8.836713 1 C s 13 2.103348 1 C pz + 53 2.070336 3 H s 38 2.070336 2 H s + 23 1.353590 1 C dyy 20 1.176155 1 C dxx + 3 0.991071 1 C s 25 0.730457 1 C dzz + 83 0.669169 5 H s 68 0.669169 4 H s + Vector 15 Occ=0.000000D+00 E= 1.814185D-01 Symmetry=b1 - MO Center= 3.2D-13, -1.2D-18, -5.9D-01, r^2= 4.7D+00 + MO Center= 4.8D-15, -7.7D-18, -5.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 -2.983107 3 H s 38 2.983107 2 H s @@ -1380,231 +1361,237 @@ File balance: exchanges= 0 moved= 0 time= 0.0 22 -0.612379 1 C dxz 31 0.362182 1 C fxzz 37 -0.293184 2 H s 52 0.293184 3 H s 59 -0.281663 3 H pz 44 0.281663 2 H pz - + Vector 16 Occ=0.000000D+00 E= 2.324691D-01 Symmetry=a1 - MO Center= 1.2D-16, 3.3D-13, 7.0D-01, r^2= 4.7D+00 + MO Center= -1.6D-16, -5.3D-14, 7.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.798727 1 C s 68 2.564826 4 H s - 83 2.564826 5 H s 13 -2.333691 1 C pz - 25 1.201064 1 C dzz 20 1.148162 1 C dxx - 3 0.665382 1 C s 53 -0.634362 3 H s - 38 -0.634362 2 H s 73 -0.508714 4 H py - + 4 5.798727 1 C s 83 -2.564826 5 H s + 68 -2.564826 4 H s 13 2.333691 1 C pz + 25 -1.201064 1 C dzz 20 -1.148162 1 C dxx + 3 -0.665382 1 C s 38 0.634362 2 H s + 53 0.634362 3 H s 88 -0.508714 5 H py + Vector 17 Occ=0.000000D+00 E= 2.492610D-01 Symmetry=b2 - MO Center= 5.8D-15, -3.9D-13, 6.6D-01, r^2= 4.5D+00 + MO Center= -3.8D-15, 5.6D-14, 6.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.287390 1 C py 83 2.920494 5 H s - 68 -2.920494 4 H s 24 1.234469 1 C dyz - 88 0.533272 5 H py 73 0.533272 4 H py + 12 3.287390 1 C py 68 -2.920494 4 H s + 83 2.920494 5 H s 24 1.234469 1 C dyz + 73 0.533272 4 H py 88 0.533272 5 H py 82 0.474067 5 H s 67 -0.474067 4 H s - 89 -0.335006 5 H pz 74 0.335006 4 H pz - + 74 0.335006 4 H pz 89 -0.335006 5 H pz + Vector 18 Occ=0.000000D+00 E= 2.568818D-01 Symmetry=a2 - MO Center= -4.5D-15, -7.9D-16, 9.4D-02, r^2= 1.8D+00 + MO Center= 3.6D-15, 3.7D-17, 9.4D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.815908 1 C dxy 87 0.319831 5 H px - 72 -0.319831 4 H px 58 -0.292031 3 H py - 43 0.292031 2 H py - + 21 0.815908 1 C dxy 72 0.319831 4 H px + 87 -0.319831 5 H px 43 -0.292031 2 H py + 58 0.292031 3 H py + Vector 19 Occ=0.000000D+00 E= 4.639224D-01 Symmetry=a1 - MO Center= 1.1D-14, 4.4D-15, -3.6D-01, r^2= 2.5D+00 + MO Center= -2.7D-15, 6.3D-15, -3.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 -5.460284 1 C s 67 1.278601 4 H s - 82 1.278601 5 H s 37 1.226529 2 H s - 52 1.226529 3 H s 20 1.066045 1 C dxx + 82 1.278601 5 H s 52 1.226529 3 H s + 37 1.226529 2 H s 20 1.066045 1 C dxx 68 0.565500 4 H s 83 0.565500 5 H s - 13 0.442460 1 C pz 57 0.404926 3 H px - + 13 0.442460 1 C pz 42 -0.404926 2 H px + Vector 20 Occ=0.000000D+00 E= 5.487611D-01 Symmetry=b2 - MO Center= 1.7D-15, -2.6D-15, -1.7D-01, r^2= 2.6D+00 + MO Center= -2.7D-17, -5.5D-15, -1.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.344061 1 C py 67 1.036066 4 H s - 82 -1.036066 5 H s 58 0.649566 3 H py - 43 0.649566 2 H py 9 -0.481716 1 C py - 24 -0.470590 1 C dyz 83 -0.421746 5 H s - 68 0.421746 4 H s 74 0.405754 4 H pz - - + 12 1.344061 1 C py 82 1.036066 5 H s + 67 -1.036066 4 H s 43 -0.649566 2 H py + 58 -0.649566 3 H py 9 0.481716 1 C py + 24 0.470590 1 C dyz 68 -0.421746 4 H s + 83 0.421746 5 H s 89 0.405754 5 H pz + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + + Vector 1 Occ=1.000000D+00 E=-1.085546D+01 Symmetry=a1 + MO Center= -1.3D-17, 4.0D-17, 1.1D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.991964 1 C s + Vector 2 Occ=1.000000D+00 E=-1.122892D+00 Symmetry=a1 - MO Center= -9.4D-16, 7.0D-16, -2.1D-01, r^2= 9.1D-01 + MO Center= 2.1D-16, -3.8D-17, -2.1D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.408982 1 C s - + Vector 3 Occ=1.000000D+00 E=-8.549109D-01 Symmetry=a1 - MO Center= -6.8D-16, -4.5D-15, 7.9D-02, r^2= 1.2D+00 + MO Center= -6.1D-18, -1.4D-17, 7.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.239743 1 C pz 10 -0.213493 1 C pz - 37 0.179775 2 H s 52 0.179775 3 H s - 82 -0.155829 5 H s 67 -0.155829 4 H s - + 52 0.179775 3 H s 37 0.179775 2 H s + 67 -0.155829 4 H s 82 -0.155829 5 H s + Vector 4 Occ=1.000000D+00 E=-8.071599D-01 Symmetry=b2 - MO Center= -1.5D-19, 3.5D-15, 3.1D-01, r^2= 1.1D+00 + MO Center= 1.8D-17, 1.3D-15, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -0.280415 1 C py 9 -0.246269 1 C py 67 -0.239224 4 H s 82 0.239224 5 H s - + Vector 5 Occ=0.000000D+00 E=-4.605851D-01 Symmetry=b1 - MO Center= -4.5D-17, -7.1D-17, -2.8D-01, r^2= 1.3D+00 + MO Center= -4.3D-15, 3.0D-17, -2.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.274793 1 C px 5 0.253224 1 C px - 52 0.251353 3 H s 37 -0.251353 2 H s - 11 0.227172 1 C px 53 0.178214 3 H s - 38 -0.178214 2 H s - + 8 -0.274793 1 C px 5 -0.253224 1 C px + 37 0.251353 2 H s 52 -0.251353 3 H s + 11 -0.227172 1 C px 53 -0.178214 3 H s + 38 0.178214 2 H s + Vector 6 Occ=0.000000D+00 E=-1.876814D-01 Symmetry=a1 - MO Center= -1.0D-14, 6.7D-15, -9.3D-01, r^2= 3.5D+00 + MO Center= 1.2D-14, -6.3D-15, -9.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -2.443332 1 C s 38 1.009388 2 H s - 53 1.009388 3 H s 13 0.564848 1 C pz + 4 -2.443332 1 C s 53 1.009388 3 H s + 38 1.009388 2 H s 13 0.564848 1 C pz 83 0.439437 5 H s 68 0.439437 4 H s 2 -0.291791 1 C s 20 0.194400 1 C dxx 10 0.192561 1 C pz 23 0.178955 1 C dyy - + Vector 7 Occ=0.000000D+00 E=-1.135646D-01 Symmetry=b1 - MO Center= 7.2D-15, -1.1D-18, -6.4D-01, r^2= 3.0D+00 + MO Center= 1.6D-14, -1.6D-17, -6.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.689537 3 H s 38 -1.689537 2 H s - 11 -0.954842 1 C px 52 0.298368 3 H s - 37 -0.298368 2 H s 5 -0.208569 1 C px - + 53 -1.689537 3 H s 38 1.689537 2 H s + 11 0.954842 1 C px 52 -0.298368 3 H s + 37 0.298368 2 H s 5 0.208569 1 C px + Vector 8 Occ=0.000000D+00 E=-1.034941D-01 Symmetry=a1 - MO Center= 2.8D-16, -2.5D-16, 4.0D-01, r^2= 4.5D+00 + MO Center= -3.0D-14, -7.3D-17, 4.0D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.517194 4 H s 83 1.517194 5 H s 4 -1.299467 1 C s 13 -1.225054 1 C pz - 53 -0.644917 3 H s 38 -0.644917 2 H s + 38 -0.644917 2 H s 53 -0.644917 3 H s 10 -0.284725 1 C pz 37 -0.222459 2 H s 52 -0.222459 3 H s 7 -0.193457 1 C pz - + Vector 9 Occ=0.000000D+00 E=-8.361574D-02 Symmetry=b2 - MO Center= -1.1D-21, 6.5D-15, 7.6D-01, r^2= 4.1D+00 + MO Center= 1.1D-16, -9.5D-15, 7.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 1.948453 4 H s 83 -1.948453 5 H s - 12 -1.635038 1 C py 67 0.355309 4 H s - 82 -0.355309 5 H s 9 -0.265758 1 C py - 6 -0.198725 1 C py - + 83 1.948453 5 H s 68 -1.948453 4 H s + 12 1.635038 1 C py 67 -0.355309 4 H s + 82 0.355309 5 H s 9 0.265758 1 C py + 6 0.198725 1 C py + Vector 10 Occ=0.000000D+00 E=-4.736564D-03 Symmetry=b2 - MO Center= -1.2D-19, -1.1D-14, -3.2D-01, r^2= 3.6D+00 + MO Center= -3.5D-16, 3.1D-15, -3.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.559305 1 C py 67 -1.321709 4 H s - 82 1.321709 5 H s 24 0.346033 1 C dyz - 73 0.178117 4 H py 88 0.178117 5 H py - + 12 -1.559305 1 C py 67 1.321709 4 H s + 82 -1.321709 5 H s 24 -0.346033 1 C dyz + 88 -0.178117 5 H py 73 -0.178117 4 H py + Vector 11 Occ=0.000000D+00 E= 3.041293D-03 Symmetry=a1 - MO Center= -1.6D-15, -3.0D-15, 6.0D-01, r^2= 3.7D+00 + MO Center= 1.6D-15, 2.8D-15, 6.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -1.671654 1 C pz 37 -1.162439 2 H s - 52 -1.162439 3 H s 82 0.733183 5 H s - 67 0.733183 4 H s 4 0.292756 1 C s - 25 0.283810 1 C dzz 10 -0.261353 1 C pz - 23 -0.250681 1 C dyy - + 13 1.671654 1 C pz 37 1.162439 2 H s + 52 1.162439 3 H s 82 -0.733183 5 H s + 67 -0.733183 4 H s 4 -0.292756 1 C s + 25 -0.283810 1 C dzz 10 0.261353 1 C pz + 23 0.250681 1 C dyy + Vector 12 Occ=0.000000D+00 E= 4.592798D-02 Symmetry=b1 - MO Center= -2.6D-14, -1.5D-16, -3.0D-01, r^2= 4.3D+00 + MO Center= 1.2D-14, 8.6D-17, -3.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.267309 3 H s 38 1.267309 2 H s - 37 -1.023035 2 H s 52 1.023035 3 H s + 38 1.267309 2 H s 53 -1.267309 3 H s + 52 1.023035 3 H s 37 -1.023035 2 H s 11 -0.767822 1 C px 8 0.593091 1 C px 26 -0.151551 1 C fxxx - + Vector 13 Occ=0.000000D+00 E= 8.687994D-02 Symmetry=a1 - MO Center= 2.6D-14, -1.3D-15, -5.0D-02, r^2= 3.0D+00 + MO Center= -1.0D-14, -4.4D-15, -5.0D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -2.322862 1 C s 82 1.032839 5 H s - 67 1.032839 4 H s 13 -0.705449 1 C pz - 25 0.619371 1 C dzz 53 -0.504991 3 H s - 38 -0.504991 2 H s 52 0.469089 3 H s - 37 0.469089 2 H s 68 0.293744 4 H s - + 4 2.322862 1 C s 82 -1.032839 5 H s + 67 -1.032839 4 H s 13 0.705449 1 C pz + 25 -0.619371 1 C dzz 53 0.504991 3 H s + 38 0.504991 2 H s 52 -0.469089 3 H s + 37 -0.469089 2 H s 83 -0.293744 5 H s + Vector 14 Occ=0.000000D+00 E= 1.740674D-01 Symmetry=a1 - MO Center= 9.8D-16, -5.2D-16, -9.6D-01, r^2= 4.3D+00 + MO Center= 1.9D-15, 2.1D-15, -9.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 -9.184561 1 C s 13 2.077294 1 C pz - 38 2.060201 2 H s 53 2.060201 3 H s + 53 2.060201 3 H s 38 2.060201 2 H s 23 1.406377 1 C dyy 20 1.253077 1 C dxx 3 1.026305 1 C s 25 0.774532 1 C dzz 68 0.691540 4 H s 83 0.691540 5 H s - + Vector 15 Occ=0.000000D+00 E= 2.246536D-01 Symmetry=b1 - MO Center= 6.8D-15, -1.9D-17, -4.9D-01, r^2= 4.3D+00 + MO Center= 1.1D-15, -2.8D-18, -4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.823825 2 H s 53 -2.823825 3 H s 11 2.057206 1 C px 8 -0.973655 1 C px 22 -0.703865 1 C dxz 31 0.385978 1 C fxzz 44 0.331169 2 H pz 59 -0.331169 3 H pz - 52 0.232906 3 H s 37 -0.232906 2 H s - + 37 -0.232906 2 H s 52 0.232906 3 H s + Vector 16 Occ=0.000000D+00 E= 2.391698D-01 Symmetry=a1 - MO Center= -1.3D-14, -3.5D-18, 7.1D-01, r^2= 4.6D+00 + MO Center= -1.9D-15, -5.4D-13, 7.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.750725 1 C s 68 -2.543133 4 H s - 83 -2.543133 5 H s 13 2.300664 1 C pz + 4 5.750725 1 C s 83 -2.543133 5 H s + 68 -2.543133 4 H s 13 2.300664 1 C pz 25 -1.217747 1 C dzz 20 -1.139758 1 C dxx 3 -0.670120 1 C s 53 0.607075 3 H s - 38 0.607075 2 H s 73 0.514664 4 H py - + 38 0.607075 2 H s 88 -0.514664 5 H py + Vector 17 Occ=0.000000D+00 E= 2.537645D-01 Symmetry=b2 - MO Center= -1.6D-17, 3.4D-16, 6.4D-01, r^2= 4.4D+00 + MO Center= 2.3D-15, 5.6D-13, 6.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.294457 1 C py 83 2.909089 5 H s - 68 -2.909089 4 H s 24 1.243461 1 C dyz - 88 0.542666 5 H py 73 0.542666 4 H py - 82 0.498470 5 H s 67 -0.498470 4 H s - 89 -0.341839 5 H pz 74 0.341839 4 H pz - + 12 -3.294457 1 C py 68 2.909089 4 H s + 83 -2.909089 5 H s 24 -1.243461 1 C dyz + 73 -0.542666 4 H py 88 -0.542666 5 H py + 67 0.498470 4 H s 82 -0.498470 5 H s + 74 -0.341839 4 H pz 89 0.341839 5 H pz + Vector 18 Occ=0.000000D+00 E= 2.897783D-01 Symmetry=a2 - MO Center= 4.1D-17, 1.6D-16, 1.4D-01, r^2= 1.9D+00 + MO Center= -1.8D-15, -1.5D-15, 1.4D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.726313 1 C dxy 72 0.371679 4 H px - 87 -0.371679 5 H px 43 -0.283507 2 H py + 21 0.726313 1 C dxy 87 -0.371679 5 H px + 72 0.371679 4 H px 43 -0.283507 2 H py 58 0.283507 3 H py - + Vector 19 Occ=0.000000D+00 E= 4.974887D-01 Symmetry=a1 - MO Center= 3.9D-16, 8.6D-16, -4.1D-01, r^2= 2.4D+00 + MO Center= 1.1D-16, -3.2D-15, -4.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -4.950452 1 C s 67 1.204712 4 H s - 82 1.204712 5 H s 52 1.187050 3 H s - 37 1.187050 2 H s 20 0.989915 1 C dxx - 68 0.555292 4 H s 83 0.555292 5 H s - 42 -0.432869 2 H px 57 0.432869 3 H px - + 4 -4.950452 1 C s 82 1.204712 5 H s + 67 1.204712 4 H s 37 1.187050 2 H s + 52 1.187050 3 H s 20 0.989915 1 C dxx + 83 0.555292 5 H s 68 0.555292 4 H s + 57 0.432869 3 H px 42 -0.432869 2 H px + Vector 20 Occ=0.000000D+00 E= 5.541860D-01 Symmetry=b2 - MO Center= 5.1D-17, 3.7D-16, -1.4D-01, r^2= 2.6D+00 + MO Center= 2.3D-16, -1.8D-16, -1.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.199004 1 C py 82 -0.925556 5 H s - 67 0.925556 4 H s 58 0.634463 3 H py + 12 -1.199004 1 C py 67 0.925556 4 H s + 82 -0.925556 5 H s 58 0.634463 3 H py 43 0.634463 2 H py 9 -0.442975 1 C py - 74 0.436239 4 H pz 89 -0.436239 5 H pz - 24 -0.410828 1 C dyz 83 -0.375375 5 H s - + 89 -0.436239 5 H pz 74 0.436239 4 H pz + 24 -0.410828 1 C dyz 68 0.375375 4 H s + alpha - beta orbital overlaps ----------------------------- @@ -1663,7 +1650,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Expectation value of S2: -------------------------- = 0.7538 (Exact = 0.7500) - + center of mass -------------- @@ -1671,30 +1658,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 15.797852279520 0.000000000000 0.000000000000 - 0.000000000000 11.536553970043 0.000000000000 - 0.000000000000 0.000000000000 8.741096537757 - + 15.797852282381 0.000000000000 0.000000000000 + 0.000000000000 11.536553973335 0.000000000000 + 0.000000000000 0.000000000000 8.741096538862 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -4.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.565885 -0.097439 -0.552515 0.084069 - + 2 2 0 0 -4.334207 -4.397262 -2.159453 2.222508 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -3.736050 -5.321827 -4.864943 6.450721 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -2.294228 -6.253162 -5.121433 9.080368 - - Parallel integral file used 75 records with 0 large values + + Parallel integral file used 77 records with 0 large values Line search: step= 1.00 grad=-5.2D-04 hess= 2.0D-04 energy= -40.059786 mode=downhill @@ -1703,13 +1690,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.00000000 0.00000000 0.11178031 @@ -1717,43 +1704,44 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 H 1.0000 0.55277302 0.00000000 -0.92686253 4 H 1.0000 0.00000000 0.95214246 0.62084278 5 H 1.0000 0.00000000 -0.95214246 0.62084278 - + Atomic Mass ----------- - + C 12.000000 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 13.1495591383 + + Effective nuclear repulsion energy (a.u.) 13.1495591382 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.1108179896 - + 0.0000000000 0.0000000000 0.1108179882 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 3 - + Symmetry unique atoms - + 1 2 4 - + + NWChem DFT Module ----------------- - - + + ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1771,7 +1759,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- MPW1K Method XC Functional @@ -1779,7 +1767,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 mPW91 Exchange Functional 0.572 Perdew 1991 Correlation Functional 1.000 non-local Perdew 1991 LDA Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -1792,7 +1780,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1807,7 +1795,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1815,144 +1803,147 @@ File balance: exchanges= 0 moved= 0 time= 0.0 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 1.77D+01 - maxproc 2 n = 95 - proc grid 1 X 2 Loading old vectors from job with title : ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 a1 4 b2 5 b1 6 a1 7 b1 8 a1 9 b2 10 b2 11 a1 12 b1 13 a1 14 a1 15 b1 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 a1 4 b2 5 b1 6 a1 7 b1 8 a1 9 b2 10 b2 11 a1 12 b1 13 a1 14 a1 15 b1 - - Time after variat. SCF: 14.6 - Time prior to 1st pass: 14.6 - Integral file = ./dft_mpw1k.aoints.0 + Time after variat. SCF: 6.4 + Time prior to 1st pass: 6.4 + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 54 Max. records in file = 11291 + Max. records in memory = 28 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 #quartets = 7.330D+04 #integrals = 3.247D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 1 moved= 3 time= 0.0 +File balance: exchanges= 1 moved= 1 time= 0.0 - Grid_pts file = ./dft_mpw1k.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 60217 + Max. records in memory = 7 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.42 9417520 - Stack Space remaining (MW): 13.11 13106278 + Heap Space remaining (MW): 14.46 14459701 + Stack Space remaining (MW): 16.38 16383078 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -40.0597892033 -5.32D+01 3.84D-05 3.72D-05 16.1 + d= 0,ls=0.0,diis 1 -40.0597892033 -5.32D+01 3.84D-05 3.72D-05 7.0 2.09D-05 1.60D-05 - d= 0,ls=0.0,diis 2 -40.0598051292 -1.59D-05 1.52D-05 2.26D-06 17.0 + d= 0,ls=0.0,diis 2 -40.0598051292 -1.59D-05 1.52D-05 2.26D-06 7.4 5.03D-06 7.92D-07 - d= 0,ls=0.0,diis 3 -40.0598063420 -1.21D-06 3.16D-06 4.81D-07 17.8 + d= 0,ls=0.0,diis 3 -40.0598063420 -1.21D-06 3.16D-06 4.81D-07 7.8 3.27D-06 6.82D-07 - d= 0,ls=0.0,diis 4 -40.0598066733 -3.31D-07 2.66D-06 2.62D-08 18.7 + d= 0,ls=0.0,diis 4 -40.0598066733 -3.31D-07 2.66D-06 2.62D-08 8.2 1.20D-06 1.38D-08 - Total DFT energy = -40.059806673289 - One electron energy = -75.535680865384 - Coulomb energy = 28.872492031054 - Exchange-Corr. energy = -6.546176977218 - Nuclear repulsion energy = 13.149559138259 + Total DFT energy = -40.059806673290 + One electron energy = -75.535680865541 + Coulomb energy = 28.872492031272 + Exchange-Corr. energy = -6.546176977208 + Nuclear repulsion energy = 13.149559138188 Numeric. integr. density = 9.000000447754 - Total iterative time = 4.0s + Total iterative time = 1.8s + - DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + + Vector 1 Occ=1.000000D+00 E=-1.086893D+01 Symmetry=a1 + MO Center= -8.5D-21, -1.1D-19, 1.1D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.990818 1 C s + Vector 2 Occ=1.000000D+00 E=-1.186054D+00 Symmetry=a1 - MO Center= 6.1D-16, -1.7D-15, -2.4D-01, r^2= 8.7D-01 + MO Center= -5.7D-17, -1.8D-17, -2.4D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.415750 1 C s - + 2 0.415750 1 C s + Vector 3 Occ=1.000000D+00 E=-8.753804D-01 Symmetry=a1 - MO Center= -2.7D-15, 3.3D-15, 1.0D-01, r^2= 1.2D+00 + MO Center= -3.6D-17, 8.9D-17, 1.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.235539 1 C pz 10 0.213706 1 C pz - 37 -0.184362 2 H s 52 -0.184362 3 H s - 2 0.179804 1 C s - + 7 -0.235539 1 C pz 10 -0.213706 1 C pz + 37 0.184362 2 H s 52 0.184362 3 H s + 2 -0.179804 1 C s + Vector 4 Occ=1.000000D+00 E=-8.158657D-01 Symmetry=b2 - MO Center= 1.8D-18, -1.9D-15, 3.0D-01, r^2= 1.1D+00 + MO Center= 4.3D-19, -2.9D-17, 3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.284415 1 C py 9 0.277786 1 C py - 67 0.218070 4 H s 82 -0.218070 5 H s - + 82 -0.218070 5 H s 67 0.218070 4 H s + Vector 5 Occ=1.000000D+00 E=-7.293927D-01 Symmetry=b1 - MO Center= -7.8D-17, -8.1D-20, -2.1D-01, r^2= 1.1D+00 + MO Center= -2.3D-15, -1.1D-17, -2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.373472 1 C px 5 -0.295128 1 C px 52 -0.226033 3 H s 37 0.226033 2 H s 11 -0.169482 1 C px - + Vector 6 Occ=0.000000D+00 E=-2.054470D-01 Symmetry=a1 - MO Center= -1.5D-16, 3.2D-16, -9.0D-01, r^2= 3.4D+00 + MO Center= -8.8D-17, 1.7D-16, -9.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -2.240767 1 C s 38 0.949260 2 H s - 53 0.949260 3 H s 13 0.547583 1 C pz - 68 0.394538 4 H s 83 0.394538 5 H s - 2 -0.299332 1 C s 10 0.211120 1 C pz - 23 0.177418 1 C dyy 20 0.157890 1 C dxx - + 4 2.240767 1 C s 38 -0.949260 2 H s + 53 -0.949260 3 H s 13 -0.547583 1 C pz + 68 -0.394538 4 H s 83 -0.394538 5 H s + 2 0.299332 1 C s 10 -0.211120 1 C pz + 23 -0.177418 1 C dyy 20 -0.157890 1 C dxx + Vector 7 Occ=0.000000D+00 E=-1.698382D-01 Symmetry=b1 - MO Center= -3.9D-15, -1.3D-16, -6.9D-01, r^2= 2.6D+00 + MO Center= -2.1D-16, -8.4D-20, -6.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -1.413185 2 H s 53 1.413185 3 H s - 11 -0.731213 1 C px 52 0.364396 3 H s - 37 -0.364396 2 H s 8 -0.246015 1 C px - 5 -0.218673 1 C px - + 38 1.413185 2 H s 53 -1.413185 3 H s + 11 0.731213 1 C px 37 0.364396 2 H s + 52 -0.364396 3 H s 8 0.246015 1 C px + 5 0.218673 1 C px + Vector 8 Occ=0.000000D+00 E=-1.093907D-01 Symmetry=a1 - MO Center= 2.9D-15, 2.0D-16, 4.2D-01, r^2= 4.4D+00 + MO Center= 1.0D-15, 7.7D-14, 4.2D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.489067 4 H s 83 1.489067 5 H s @@ -1960,44 +1951,44 @@ File balance: exchanges= 1 moved= 3 time= 0.0 53 -0.611569 3 H s 38 -0.611569 2 H s 10 -0.284486 1 C pz 52 -0.219837 3 H s 37 -0.219837 2 H s 7 -0.194858 1 C pz - + Vector 9 Occ=0.000000D+00 E=-8.786434D-02 Symmetry=b2 - MO Center= 2.8D-18, -1.0D-15, 7.4D-01, r^2= 4.0D+00 + MO Center= -2.1D-19, -8.1D-14, 7.4D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.915408 5 H s 68 -1.915408 4 H s 12 1.641527 1 C py 82 0.399735 5 H s 67 -0.399735 4 H s 9 0.279687 1 C py 6 0.192580 1 C py - + Vector 10 Occ=0.000000D+00 E=-1.092689D-02 Symmetry=b2 - MO Center= -1.1D-18, 2.3D-17, -3.0D-01, r^2= 3.6D+00 + MO Center= -2.2D-18, 3.0D-15, -3.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.515508 1 C py 67 1.310232 4 H s - 82 -1.310232 5 H s 24 -0.360338 1 C dyz - 73 -0.180560 4 H py 88 -0.180560 5 H py - + 12 1.515508 1 C py 82 1.310232 5 H s + 67 -1.310232 4 H s 24 0.360338 1 C dyz + 88 0.180560 5 H py 73 0.180560 4 H py + Vector 11 Occ=0.000000D+00 E=-1.066478D-03 Symmetry=a1 - MO Center= 3.5D-15, -2.6D-16, 4.6D-01, r^2= 3.9D+00 + MO Center= 6.7D-17, -1.3D-16, 4.6D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -1.555728 1 C pz 37 -1.161079 2 H s - 52 -1.161079 3 H s 82 0.658205 5 H s - 67 0.658205 4 H s 4 0.263987 1 C s - 10 -0.246679 1 C pz 25 0.242333 1 C dzz - 23 -0.233705 1 C dyy 53 0.193205 3 H s - + 13 1.555728 1 C pz 37 1.161079 2 H s + 52 1.161079 3 H s 67 -0.658205 4 H s + 82 -0.658205 5 H s 4 -0.263987 1 C s + 10 0.246679 1 C pz 25 -0.242333 1 C dzz + 23 0.233705 1 C dyy 53 -0.193205 3 H s + Vector 12 Occ=0.000000D+00 E= 1.658470D-02 Symmetry=b1 - MO Center= -2.2D-17, -1.1D-18, -2.2D-01, r^2= 4.3D+00 + MO Center= -1.9D-14, -1.7D-16, -2.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 -1.185544 3 H s 38 1.185544 2 H s 37 -0.939357 2 H s 52 0.939357 3 H s 11 -0.821511 1 C px 8 0.553919 1 C px - + Vector 13 Occ=0.000000D+00 E= 5.476793D-02 Symmetry=a1 - MO Center= -3.6D-15, 7.5D-16, 5.4D-02, r^2= 2.9D+00 + MO Center= 1.4D-14, 3.8D-16, 5.4D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 -2.093217 1 C s 67 1.015900 4 H s @@ -2005,196 +1996,202 @@ File balance: exchanges= 1 moved= 3 time= 0.0 25 0.627288 1 C dzz 53 -0.438254 3 H s 38 -0.438254 2 H s 52 0.345381 3 H s 37 0.345381 2 H s 23 0.276281 1 C dyy - + Vector 14 Occ=0.000000D+00 E= 1.541297D-01 Symmetry=a1 - MO Center= 9.8D-16, 1.2D-15, -9.8D-01, r^2= 4.4D+00 + MO Center= -2.0D-13, -1.1D-13, -9.8D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -8.793359 1 C s 13 2.108839 1 C pz - 53 2.055657 3 H s 38 2.055657 2 H s - 23 1.351463 1 C dyy 20 1.176557 1 C dxx - 3 0.990184 1 C s 25 0.727064 1 C dzz - 68 0.662098 4 H s 83 0.662098 5 H s - + 4 8.793359 1 C s 13 -2.108839 1 C pz + 38 -2.055657 2 H s 53 -2.055657 3 H s + 23 -1.351463 1 C dyy 20 -1.176557 1 C dxx + 3 -0.990184 1 C s 25 -0.727064 1 C dzz + 83 -0.662098 5 H s 68 -0.662098 4 H s + Vector 15 Occ=0.000000D+00 E= 1.813899D-01 Symmetry=b1 - MO Center= 8.3D-15, 4.3D-18, -5.9D-01, r^2= 4.7D+00 + MO Center= 1.8D-13, 7.0D-17, -5.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -2.995406 2 H s 53 2.995406 3 H s - 11 -2.060965 1 C px 8 0.912172 1 C px - 22 0.598299 1 C dxz 31 -0.360481 1 C fxzz - 37 0.309144 2 H s 52 -0.309144 3 H s - 44 -0.276324 2 H pz 59 0.276324 3 H pz - + 53 -2.995406 3 H s 38 2.995406 2 H s + 11 2.060965 1 C px 8 -0.912172 1 C px + 22 -0.598299 1 C dxz 31 0.360481 1 C fxzz + 37 -0.309144 2 H s 52 0.309144 3 H s + 59 -0.276324 3 H pz 44 0.276324 2 H pz + Vector 16 Occ=0.000000D+00 E= 2.319497D-01 Symmetry=a1 - MO Center= -4.8D-16, 1.3D-15, 7.0D-01, r^2= 4.7D+00 + MO Center= 4.4D-15, 1.9D-13, 7.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.832782 1 C s 83 -2.563024 5 H s - 68 -2.563024 4 H s 13 2.318838 1 C pz - 25 -1.207081 1 C dzz 20 -1.150782 1 C dxx - 3 -0.670896 1 C s 38 0.621511 2 H s - 53 0.621511 3 H s 88 -0.507645 5 H py - + 4 -5.832782 1 C s 68 2.563024 4 H s + 83 2.563024 5 H s 13 -2.318838 1 C pz + 25 1.207081 1 C dzz 20 1.150782 1 C dxx + 3 0.670896 1 C s 38 -0.621511 2 H s + 53 -0.621511 3 H s 73 -0.507645 4 H py + Vector 17 Occ=0.000000D+00 E= 2.491191D-01 Symmetry=b2 - MO Center= -5.0D-18, 5.2D-15, 6.6D-01, r^2= 4.5D+00 + MO Center= 6.1D-15, -7.0D-14, 6.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.285672 1 C py 68 -2.916748 4 H s - 83 2.916748 5 H s 24 1.232651 1 C dyz - 73 0.532792 4 H py 88 0.532792 5 H py - 82 0.468922 5 H s 67 -0.468922 4 H s + 12 3.285672 1 C py 83 2.916748 5 H s + 68 -2.916748 4 H s 24 1.232651 1 C dyz + 88 0.532792 5 H py 73 0.532792 4 H py + 67 -0.468922 4 H s 82 0.468922 5 H s 74 0.332405 4 H pz 89 -0.332405 5 H pz - + Vector 18 Occ=0.000000D+00 E= 2.574090D-01 Symmetry=a2 - MO Center= 3.0D-16, -1.5D-15, 9.9D-02, r^2= 1.8D+00 + MO Center= -6.0D-15, -6.8D-18, 9.9D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.819707 1 C dxy 87 -0.320325 5 H px - 72 0.320325 4 H px 58 0.290949 3 H py - 43 -0.290949 2 H py - + 21 -0.819707 1 C dxy 72 -0.320325 4 H px + 87 0.320325 5 H px 58 -0.290949 3 H py + 43 0.290949 2 H py + Vector 19 Occ=0.000000D+00 E= 4.670420D-01 Symmetry=a1 - MO Center= 5.7D-16, -5.2D-15, -3.6D-01, r^2= 2.5D+00 + MO Center= -2.2D-15, 3.3D-15, -3.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.401404 1 C s 67 1.276106 4 H s - 82 1.276106 5 H s 52 1.216829 3 H s - 37 1.216829 2 H s 20 1.071985 1 C dxx - 83 0.562367 5 H s 68 0.562367 4 H s - 13 0.428712 1 C pz 42 -0.409474 2 H px - + 4 5.401404 1 C s 67 -1.276106 4 H s + 82 -1.276106 5 H s 52 -1.216829 3 H s + 37 -1.216829 2 H s 20 -1.071985 1 C dxx + 83 -0.562367 5 H s 68 -0.562367 4 H s + 13 -0.428712 1 C pz 42 0.409474 2 H px + Vector 20 Occ=0.000000D+00 E= 5.465696D-01 Symmetry=b2 - MO Center= 2.4D-15, -1.1D-14, -1.8D-01, r^2= 2.6D+00 + MO Center= 1.7D-15, -6.0D-15, -1.8D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.358916 1 C py 67 1.040745 4 H s - 82 -1.040745 5 H s 58 0.649259 3 H py + 12 -1.358916 1 C py 82 -1.040745 5 H s + 67 1.040745 4 H s 58 0.649259 3 H py 43 0.649259 2 H py 9 -0.479731 1 C py - 24 -0.469849 1 C dyz 83 -0.427554 5 H s - 68 0.427554 4 H s 89 -0.401437 5 H pz - - + 24 -0.469849 1 C dyz 68 0.427554 4 H s + 83 -0.427554 5 H s 74 0.401437 4 H pz + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + + Vector 1 Occ=1.000000D+00 E=-1.085592D+01 Symmetry=a1 + MO Center= 2.6D-18, -2.3D-17, 1.1D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.991920 1 C s + Vector 2 Occ=1.000000D+00 E=-1.122733D+00 Symmetry=a1 - MO Center= -8.9D-16, -2.6D-15, -2.1D-01, r^2= 9.1D-01 + MO Center= 1.2D-16, 3.1D-17, -2.1D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.407768 1 C s - + 2 -0.407768 1 C s + Vector 3 Occ=1.000000D+00 E=-8.555209D-01 Symmetry=a1 - MO Center= -5.5D-16, -6.4D-15, 8.1D-02, r^2= 1.2D+00 + MO Center= 1.1D-16, -1.7D-16, 8.1D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.238394 1 C pz 10 -0.212355 1 C pz - 37 0.180043 2 H s 52 0.180043 3 H s - 67 -0.155684 4 H s 82 -0.155684 5 H s - 2 -0.152605 1 C s - + 7 0.238394 1 C pz 10 0.212355 1 C pz + 52 -0.180043 3 H s 37 -0.180043 2 H s + 82 0.155684 5 H s 67 0.155684 4 H s + 2 0.152605 1 C s + Vector 4 Occ=1.000000D+00 E=-8.068694D-01 Symmetry=b2 - MO Center= -1.6D-16, 7.6D-15, 3.1D-01, r^2= 1.1D+00 + MO Center= -1.5D-17, -2.2D-15, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.280273 1 C py 9 0.246114 1 C py 82 -0.239282 5 H s 67 0.239282 4 H s - + Vector 5 Occ=0.000000D+00 E=-4.580801D-01 Symmetry=b1 - MO Center= 1.7D-15, -1.7D-16, -2.7D-01, r^2= 1.3D+00 + MO Center= -3.0D-15, 4.7D-18, -2.7D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.275508 1 C px 5 0.253543 1 C px - 37 -0.251094 2 H s 52 0.251094 3 H s + 52 0.251094 3 H s 37 -0.251094 2 H s 11 0.229535 1 C px 53 0.180853 3 H s 38 -0.180853 2 H s - + Vector 6 Occ=0.000000D+00 E=-1.889337D-01 Symmetry=a1 - MO Center= -3.0D-14, -1.9D-15, -9.4D-01, r^2= 3.5D+00 + MO Center= -3.8D-16, -1.0D-16, -9.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.412187 1 C s 38 -1.000920 2 H s - 53 -1.000920 3 H s 13 -0.569265 1 C pz - 68 -0.429949 4 H s 83 -0.429949 5 H s - 2 0.291530 1 C s 10 -0.194917 1 C pz - 20 -0.191847 1 C dxx 23 -0.175967 1 C dyy - + 4 -2.412187 1 C s 38 1.000920 2 H s + 53 1.000920 3 H s 13 0.569265 1 C pz + 68 0.429949 4 H s 83 0.429949 5 H s + 2 -0.291530 1 C s 10 0.194917 1 C pz + 20 0.191847 1 C dxx 23 0.175967 1 C dyy + Vector 7 Occ=0.000000D+00 E=-1.137288D-01 Symmetry=b1 - MO Center= 2.3D-14, -9.6D-19, -6.5D-01, r^2= 3.0D+00 + MO Center= -3.3D-14, -3.6D-17, -6.5D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.696039 3 H s 38 -1.696039 2 H s - 11 -0.947303 1 C px 52 0.297145 3 H s - 37 -0.297145 2 H s 5 -0.208301 1 C px - + 38 1.696039 2 H s 53 -1.696039 3 H s + 11 0.947303 1 C px 37 0.297145 2 H s + 52 -0.297145 3 H s 5 0.208301 1 C px + Vector 8 Occ=0.000000D+00 E=-1.041236D-01 Symmetry=a1 - MO Center= 1.7D-16, 1.5D-15, 4.1D-01, r^2= 4.4D+00 + MO Center= 3.9D-14, 1.6D-16, 4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 -1.513421 4 H s 83 -1.513421 5 H s - 4 1.317903 1 C s 13 1.217028 1 C pz - 38 0.627728 2 H s 53 0.627728 3 H s - 10 0.281889 1 C pz 37 0.223860 2 H s - 52 0.223860 3 H s 7 0.193275 1 C pz - + 68 1.513421 4 H s 83 1.513421 5 H s + 4 -1.317903 1 C s 13 -1.217028 1 C pz + 53 -0.627728 3 H s 38 -0.627728 2 H s + 10 -0.281889 1 C pz 52 -0.223860 3 H s + 37 -0.223860 2 H s 7 -0.193275 1 C pz + Vector 9 Occ=0.000000D+00 E=-8.376894D-02 Symmetry=b2 - MO Center= -7.5D-19, 7.5D-17, 7.6D-01, r^2= 4.1D+00 + MO Center= -3.0D-19, 1.3D-17, 7.6D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 1.944832 5 H s 68 -1.944832 4 H s - 12 1.635226 1 C py 82 0.355976 5 H s - 67 -0.355976 4 H s 9 0.264857 1 C py - 6 0.198863 1 C py - + 83 -1.944832 5 H s 68 1.944832 4 H s + 12 -1.635226 1 C py 82 -0.355976 5 H s + 67 0.355976 4 H s 9 -0.264857 1 C py + 6 -0.198863 1 C py + Vector 10 Occ=0.000000D+00 E=-4.843053D-03 Symmetry=b2 - MO Center= -4.1D-16, 1.3D-14, -3.2D-01, r^2= 3.6D+00 + MO Center= 9.6D-18, 1.0D-15, -3.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.553863 1 C py 82 -1.319110 5 H s - 67 1.319110 4 H s 24 -0.346465 1 C dyz - 88 -0.178346 5 H py 73 -0.178346 4 H py - + 12 1.553863 1 C py 67 -1.319110 4 H s + 82 1.319110 5 H s 24 0.346465 1 C dyz + 88 0.178346 5 H py 73 0.178346 4 H py + Vector 11 Occ=0.000000D+00 E= 2.314577D-03 Symmetry=a1 - MO Center= -7.8D-15, -1.6D-14, 5.7D-01, r^2= 3.7D+00 + MO Center= -8.0D-15, 3.0D-15, 5.7D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.637879 1 C pz 37 1.158225 2 H s - 52 1.158225 3 H s 67 -0.718214 4 H s - 82 -0.718214 5 H s 4 -0.295489 1 C s - 25 -0.275703 1 C dzz 10 0.252623 1 C pz - 23 0.248970 1 C dyy - + 13 -1.637879 1 C pz 52 -1.158225 3 H s + 37 -1.158225 2 H s 82 0.718214 5 H s + 67 0.718214 4 H s 4 0.295489 1 C s + 25 0.275703 1 C dzz 10 -0.252623 1 C pz + 23 -0.248970 1 C dyy + Vector 12 Occ=0.000000D+00 E= 4.715819D-02 Symmetry=b1 - MO Center= 1.2D-14, 1.6D-19, -3.0D-01, r^2= 4.3D+00 + MO Center= 7.3D-16, -3.1D-19, -3.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.274492 3 H s 38 -1.274492 2 H s - 52 -1.018082 3 H s 37 1.018082 2 H s - 11 0.768016 1 C px 8 -0.603627 1 C px - 26 0.153705 1 C fxxx 31 0.150079 1 C fxzz - + 53 -1.274492 3 H s 38 1.274492 2 H s + 52 1.018082 3 H s 37 -1.018082 2 H s + 11 -0.768016 1 C px 8 0.603627 1 C px + 26 -0.153705 1 C fxxx 31 -0.150079 1 C fxzz + Vector 13 Occ=0.000000D+00 E= 8.484007D-02 Symmetry=a1 - MO Center= 2.5D-15, 2.0D-15, -3.4D-02, r^2= 3.0D+00 + MO Center= 7.0D-16, 6.3D-17, -3.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.260960 1 C s 82 -1.038513 5 H s - 67 -1.038513 4 H s 13 0.744454 1 C pz - 25 -0.622896 1 C dzz 38 0.521460 2 H s - 53 0.521460 3 H s 37 -0.446521 2 H s - 52 -0.446521 3 H s 68 -0.287810 4 H s - + 4 2.260960 1 C s 67 -1.038513 4 H s + 82 -1.038513 5 H s 13 0.744454 1 C pz + 25 -0.622896 1 C dzz 53 0.521460 3 H s + 38 0.521460 2 H s 37 -0.446521 2 H s + 52 -0.446521 3 H s 83 -0.287810 5 H s + Vector 14 Occ=0.000000D+00 E= 1.730148D-01 Symmetry=a1 - MO Center= 1.3D-14, -5.1D-14, -9.5D-01, r^2= 4.3D+00 + MO Center= -3.4D-15, -2.8D-17, -9.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 9.130439 1 C s 13 -2.084976 1 C pz - 53 -2.044933 3 H s 38 -2.044933 2 H s - 23 -1.404295 1 C dyy 20 -1.252525 1 C dxx - 3 -1.024583 1 C s 25 -0.769829 1 C dzz - 83 -0.680525 5 H s 68 -0.680525 4 H s - + 4 -9.130439 1 C s 13 2.084976 1 C pz + 38 2.044933 2 H s 53 2.044933 3 H s + 23 1.404295 1 C dyy 20 1.252525 1 C dxx + 3 1.024583 1 C s 25 0.769829 1 C dzz + 68 0.680525 4 H s 83 0.680525 5 H s + Vector 15 Occ=0.000000D+00 E= 2.246110D-01 Symmetry=b1 - MO Center= -1.4D-14, 7.0D-18, -4.9D-01, r^2= 4.3D+00 + MO Center= 5.5D-14, 8.1D-16, -4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 2.833463 2 H s 53 -2.833463 3 H s @@ -2202,45 +2199,45 @@ File balance: exchanges= 1 moved= 3 time= 0.0 22 -0.687308 1 C dxz 31 0.384783 1 C fxzz 44 0.325427 2 H pz 59 -0.325427 3 H pz 52 0.248999 3 H s 37 -0.248999 2 H s - + Vector 16 Occ=0.000000D+00 E= 2.386848D-01 Symmetry=a1 - MO Center= 1.8D-16, 8.8D-15, 7.1D-01, r^2= 4.6D+00 + MO Center= -5.1D-14, -3.2D-15, 7.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.803322 1 C s 68 2.542784 4 H s - 83 2.542784 5 H s 13 -2.282937 1 C pz - 25 1.225611 1 C dzz 20 1.145088 1 C dxx - 3 0.677555 1 C s 53 -0.591040 3 H s - 38 -0.591040 2 H s 88 0.513941 5 H py - + 4 5.803322 1 C s 83 -2.542784 5 H s + 68 -2.542784 4 H s 13 2.282937 1 C pz + 25 -1.225611 1 C dzz 20 -1.145088 1 C dxx + 3 -0.677555 1 C s 53 0.591040 3 H s + 38 0.591040 2 H s 73 0.513941 4 H py + Vector 17 Occ=0.000000D+00 E= 2.536563D-01 Symmetry=b2 - MO Center= -2.6D-15, 5.5D-14, 6.4D-01, r^2= 4.4D+00 + MO Center= 7.9D-16, -1.3D-14, 6.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -3.293143 1 C py 68 2.905362 4 H s - 83 -2.905362 5 H s 24 -1.241739 1 C dyz + 12 -3.293143 1 C py 83 -2.905362 5 H s + 68 2.905362 4 H s 24 -1.241739 1 C dyz 88 -0.542329 5 H py 73 -0.542329 4 H py 82 -0.493739 5 H s 67 0.493739 4 H s 89 0.339238 5 H pz 74 -0.339238 4 H pz - + Vector 18 Occ=0.000000D+00 E= 2.903050D-01 Symmetry=a2 - MO Center= 3.3D-15, 3.3D-16, 1.5D-01, r^2= 1.9D+00 + MO Center= 1.1D-15, 5.5D-15, 1.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.729394 1 C dxy 72 -0.372181 4 H px - 87 0.372181 5 H px 43 0.282702 2 H py - 58 -0.282702 3 H py - + 21 0.729394 1 C dxy 72 0.372181 4 H px + 87 -0.372181 5 H px 58 0.282702 3 H py + 43 -0.282702 2 H py + Vector 19 Occ=0.000000D+00 E= 5.006239D-01 Symmetry=a1 - MO Center= 3.3D-15, 1.2D-14, -4.1D-01, r^2= 2.4D+00 + MO Center= -2.2D-15, 6.1D-15, -4.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -4.894792 1 C s 67 1.202679 4 H s - 82 1.202679 5 H s 37 1.175983 2 H s - 52 1.175983 3 H s 20 0.993813 1 C dxx - 68 0.551650 4 H s 83 0.551650 5 H s - 57 0.437354 3 H px 42 -0.437354 2 H px - + 4 4.894792 1 C s 67 -1.202679 4 H s + 82 -1.202679 5 H s 52 -1.175983 3 H s + 37 -1.175983 2 H s 20 -0.993813 1 C dxx + 68 -0.551650 4 H s 83 -0.551650 5 H s + 57 -0.437354 3 H px 42 0.437354 2 H px + alpha - beta orbital overlaps ----------------------------- @@ -2299,7 +2296,7 @@ File balance: exchanges= 1 moved= 3 time= 0.0 Expectation value of S2: -------------------------- = 0.7538 (Exact = 0.7500) - + center of mass -------------- @@ -2307,40 +2304,40 @@ File balance: exchanges= 1 moved= 3 time= 0.0 moments of inertia (a.u.) ------------------ - 15.902119554612 0.000000000000 0.000000000000 - 0.000000000000 11.575987880456 0.000000000000 - 0.000000000000 0.000000000000 8.724954459448 - + 15.902119549597 0.000000000000 0.000000000000 + 0.000000000000 11.575987881472 0.000000000000 + 0.000000000000 0.000000000000 8.724954462258 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -4.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.566731 -0.116986 -0.560563 0.110818 - + 2 2 0 0 -4.362676 -4.390029 -2.154982 2.182335 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -3.729694 -5.330964 -4.873607 6.474877 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -2.272928 -6.276691 -5.152477 9.156240 - - Parallel integral file used 75 records with 0 large values - - + Parallel integral file used 77 records with 0 large values + + + NWChem DFT Gradient Module -------------------------- - - + + ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) - - + + charge = 1.00 wavefunction = open shell @@ -2357,18 +2354,18 @@ File balance: exchanges= 1 moved= 3 time= 0.0 3 H 1.044590 0.000000 -1.751516 -0.000778 0.000000 0.000551 4 H 0.000000 1.799288 1.173223 0.000000 0.000464 0.001736 5 H 0.000000 -1.799288 1.173223 0.000000 -0.000464 0.001736 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 2.18 | + | CPU | 0.00 | 0.83 | ---------------------------------------- - | WALL | 0.01 | 2.19 | + | WALL | 0.00 | 0.84 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -40.05980667 -3.4D-04 0.00123 0.00076 0.01970 0.03917 23.7 +@ 1 -40.05980667 -3.4D-04 0.00123 0.00076 0.01970 0.03917 10.0 @@ -2377,7 +2374,7 @@ File balance: exchanges= 1 moved= 3 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.17658 -0.00085 @@ -2390,16 +2387,17 @@ File balance: exchanges= 1 moved= 3 time= 0.0 8 Bend 3 1 4 114.59595 0.00037 9 Bend 3 1 5 114.59595 0.00037 10 Bend 4 1 5 123.73767 -0.00078 - + + NWChem DFT Module ----------------- - - + + ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2417,7 +2415,7 @@ File balance: exchanges= 1 moved= 3 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- MPW1K Method XC Functional @@ -2425,7 +2423,7 @@ File balance: exchanges= 1 moved= 3 time= 0.0 mPW91 Exchange Functional 0.572 Perdew 1991 Correlation Functional 1.000 non-local Perdew 1991 LDA Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -2438,7 +2436,7 @@ File balance: exchanges= 1 moved= 3 time= 0.0 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2453,7 +2451,7 @@ File balance: exchanges= 1 moved= 3 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2461,123 +2459,126 @@ File balance: exchanges= 1 moved= 3 time= 0.0 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 1.77D+01 - maxproc 2 n = 95 - proc grid 1 X 2 Loading old vectors from job with title : ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 a1 4 b2 5 b1 6 a1 7 b1 8 a1 9 b2 10 b2 11 a1 12 b1 13 a1 14 a1 15 b1 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 a1 4 b2 5 b1 6 a1 7 b1 8 a1 9 b2 10 b2 11 a1 12 b1 13 a1 14 a1 15 b1 - - Time after variat. SCF: 22.0 - Time prior to 1st pass: 22.0 - Integral file = ./dft_mpw1k.aoints.0 + Time after variat. SCF: 9.6 + Time prior to 1st pass: 9.6 + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 54 Max. records in file = 11291 + Max. records in memory = 28 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 #quartets = 7.330D+04 #integrals = 3.247D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 1 moved= 3 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./dft_mpw1k.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 60217 + Max. records in memory = 7 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.42 9417520 - Stack Space remaining (MW): 13.11 13106278 + Heap Space remaining (MW): 14.46 14459701 + Stack Space remaining (MW): 16.38 16383078 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -40.0598277881 -5.32D+01 1.68D-05 1.60D-05 23.5 + d= 0,ls=0.0,diis 1 -40.0598277881 -5.32D+01 1.68D-05 1.60D-05 10.2 1.59D-05 1.59D-05 - d= 0,ls=0.0,diis 2 -40.0598322978 -4.51D-06 3.43D-06 2.00D-07 24.4 + d= 0,ls=0.0,diis 2 -40.0598322978 -4.51D-06 3.43D-06 2.00D-07 10.6 3.07D-06 1.73D-07 - d= 0,ls=0.0,diis 3 -40.0598324220 -1.24D-07 7.35D-07 1.78D-08 25.2 + d= 0,ls=0.0,diis 3 -40.0598324220 -1.24D-07 7.35D-07 1.78D-08 11.0 6.53D-07 1.48D-08 Total DFT energy = -40.059832422017 - One electron energy = -75.532557737518 - Coulomb energy = 28.871385224744 - Exchange-Corr. energy = -6.546099776941 - Nuclear repulsion energy = 13.147439867699 + One electron energy = -75.532557736263 + Coulomb energy = 28.871385224223 + Exchange-Corr. energy = -6.546099776874 + Nuclear repulsion energy = 13.147439866897 Numeric. integr. density = 9.000000368190 - Total iterative time = 3.2s + Total iterative time = 1.4s + - DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + + Vector 1 Occ=1.000000D+00 E=-1.086891D+01 Symmetry=a1 + MO Center= -2.5D-20, -4.8D-21, 1.1D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.990862 1 C s + Vector 2 Occ=1.000000D+00 E=-1.185476D+00 Symmetry=a1 - MO Center= -6.2D-17, 4.5D-16, -2.3D-01, r^2= 8.8D-01 + MO Center= 2.3D-16, 2.4D-16, -2.3D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.416178 1 C s - + Vector 3 Occ=1.000000D+00 E=-8.745326D-01 Symmetry=a1 - MO Center= 1.0D-16, 8.1D-15, 9.8D-02, r^2= 1.2D+00 + MO Center= -2.0D-18, 2.9D-17, 9.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.235481 1 C pz 10 -0.213779 1 C pz - 37 0.185368 2 H s 52 0.185368 3 H s - 2 -0.179248 1 C s - + 7 0.235481 1 C pz 10 0.213779 1 C pz + 37 -0.185368 2 H s 52 -0.185368 3 H s + 2 0.179248 1 C s + Vector 4 Occ=1.000000D+00 E=-8.170427D-01 Symmetry=b2 - MO Center= -7.8D-18, -7.4D-15, 3.0D-01, r^2= 1.1D+00 + MO Center= 3.5D-18, 5.0D-15, 3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.284546 1 C py 9 -0.277297 1 C py - 82 0.217983 5 H s 67 -0.217983 4 H s - + 6 0.284546 1 C py 9 0.277297 1 C py + 67 0.217983 4 H s 82 -0.217983 5 H s + Vector 5 Occ=1.000000D+00 E=-7.290930D-01 Symmetry=b1 - MO Center= 4.3D-16, -2.7D-20, -2.1D-01, r^2= 1.1D+00 + MO Center= 3.6D-15, 2.3D-18, -2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.373595 1 C px 5 0.294933 1 C px - 52 0.225944 3 H s 37 -0.225944 2 H s + 37 -0.225944 2 H s 52 0.225944 3 H s 11 0.169625 1 C px - + Vector 6 Occ=0.000000D+00 E=-2.056386D-01 Symmetry=a1 - MO Center= -8.4D-16, 4.4D-15, -9.0D-01, r^2= 3.3D+00 + MO Center= -1.4D-16, -1.7D-16, -9.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.233339 1 C s 38 -0.948028 2 H s @@ -2585,176 +2586,182 @@ File balance: exchanges= 1 moved= 3 time= 0.0 68 -0.392238 4 H s 83 -0.392238 5 H s 2 0.298447 1 C s 10 -0.212675 1 C pz 23 -0.176896 1 C dyy 20 -0.157583 1 C dxx - + Vector 7 Occ=0.000000D+00 E=-1.706027D-01 Symmetry=b1 - MO Center= 2.4D-15, -9.6D-17, -6.9D-01, r^2= 2.6D+00 + MO Center= -7.7D-16, 6.4D-19, -6.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.404314 3 H s 38 -1.404314 2 H s - 11 -0.727826 1 C px 52 0.364466 3 H s - 37 -0.364466 2 H s 8 -0.246804 1 C px - 5 -0.218949 1 C px - + 38 1.404314 2 H s 53 -1.404314 3 H s + 11 0.727826 1 C px 37 0.364466 2 H s + 52 -0.364466 3 H s 8 0.246804 1 C px + 5 0.218949 1 C px + Vector 8 Occ=0.000000D+00 E=-1.096564D-01 Symmetry=a1 - MO Center= -3.3D-17, -1.2D-13, 4.2D-01, r^2= 4.3D+00 + MO Center= -9.6D-17, -2.0D-15, 4.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 1.488397 5 H s 68 1.488397 4 H s + 68 1.488397 4 H s 83 1.488397 5 H s 4 -1.342200 1 C s 13 -1.183148 1 C pz 53 -0.602907 3 H s 38 -0.602907 2 H s 10 -0.282820 1 C pz 37 -0.221102 2 H s 52 -0.221102 3 H s 7 -0.194489 1 C pz - + Vector 9 Occ=0.000000D+00 E=-8.701792D-02 Symmetry=b2 - MO Center= 1.7D-16, 9.4D-14, 7.4D-01, r^2= 4.1D+00 + MO Center= 8.5D-17, -1.9D-15, 7.4D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -1.930888 4 H s 83 1.930888 5 H s - 12 1.648511 1 C py 67 -0.395989 4 H s - 82 0.395989 5 H s 9 0.281936 1 C py + 12 1.648511 1 C py 82 0.395989 5 H s + 67 -0.395989 4 H s 9 0.281936 1 C py 6 0.192658 1 C py - + Vector 10 Occ=0.000000D+00 E=-1.086862D-02 Symmetry=b2 - MO Center= 1.0D-15, 7.0D-14, -3.1D-01, r^2= 3.6D+00 + MO Center= 3.2D-18, -8.9D-16, -3.1D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.536608 1 C py 82 1.315251 5 H s - 67 -1.315251 4 H s 24 0.358500 1 C dyz + 12 1.536608 1 C py 67 -1.315251 4 H s + 82 1.315251 5 H s 24 0.358500 1 C dyz 73 0.182364 4 H py 88 0.182364 5 H py - + Vector 11 Occ=0.000000D+00 E=-1.156795D-03 Symmetry=a1 - MO Center= -8.3D-16, -6.4D-14, 4.7D-01, r^2= 3.9D+00 + MO Center= -3.8D-16, -2.4D-15, 4.7D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -1.542080 1 C pz 52 -1.153205 3 H s - 37 -1.153205 2 H s 67 0.668009 4 H s - 82 0.668009 5 H s 25 0.249054 1 C dzz - 10 -0.243263 1 C pz 4 0.229615 1 C s - 23 -0.229142 1 C dyy 38 0.202036 2 H s - + 13 1.542080 1 C pz 52 1.153205 3 H s + 37 1.153205 2 H s 82 -0.668009 5 H s + 67 -0.668009 4 H s 25 -0.249054 1 C dzz + 10 0.243263 1 C pz 4 -0.229615 1 C s + 23 0.229142 1 C dyy 38 -0.202036 2 H s + Vector 12 Occ=0.000000D+00 E= 1.670104D-02 Symmetry=b1 - MO Center= 3.4D-17, -1.4D-19, -2.2D-01, r^2= 4.3D+00 + MO Center= 3.4D-14, 6.5D-17, -2.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.186893 2 H s 53 -1.186893 3 H s 52 0.939543 3 H s 37 -0.939543 2 H s 11 -0.820090 1 C px 8 0.554050 1 C px - + Vector 13 Occ=0.000000D+00 E= 5.492030D-02 Symmetry=a1 - MO Center= -1.1D-16, -1.0D-14, 3.8D-02, r^2= 2.9D+00 + MO Center= -2.8D-14, -1.1D-15, 3.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.095352 1 C s 82 -1.007313 5 H s 67 -1.007313 4 H s 13 0.668245 1 C pz - 25 -0.625237 1 C dzz 53 0.439684 3 H s - 38 0.439684 2 H s 37 -0.361511 2 H s + 25 -0.625237 1 C dzz 38 0.439684 2 H s + 53 0.439684 3 H s 37 -0.361511 2 H s 52 -0.361511 3 H s 23 -0.276100 1 C dyy - + Vector 14 Occ=0.000000D+00 E= 1.538033D-01 Symmetry=a1 - MO Center= 4.7D-13, -4.9D-14, -9.7D-01, r^2= 4.4D+00 + MO Center= -3.8D-13, -4.1D-16, -9.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 8.768153 1 C s 13 -2.122016 1 C pz - 53 -2.052454 3 H s 38 -2.052454 2 H s - 23 -1.343976 1 C dyy 20 -1.171575 1 C dxx - 3 -0.986387 1 C s 25 -0.725436 1 C dzz - 83 -0.656202 5 H s 68 -0.656202 4 H s - + 4 -8.768153 1 C s 13 2.122016 1 C pz + 38 2.052454 2 H s 53 2.052454 3 H s + 23 1.343976 1 C dyy 20 1.171575 1 C dxx + 3 0.986387 1 C s 25 0.725436 1 C dzz + 68 0.656202 4 H s 83 0.656202 5 H s + Vector 15 Occ=0.000000D+00 E= 1.809359D-01 Symmetry=b1 - MO Center= -4.6D-13, -1.1D-15, -5.9D-01, r^2= 4.7D+00 + MO Center= 3.9D-13, -6.5D-17, -5.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 2.986153 2 H s 53 -2.986153 3 H s - 11 2.059588 1 C px 8 -0.913428 1 C px - 22 -0.595284 1 C dxz 31 0.360104 1 C fxzz - 52 0.311706 3 H s 37 -0.311706 2 H s - 44 0.274803 2 H pz 59 -0.274803 3 H pz - + 53 2.986153 3 H s 38 -2.986153 2 H s + 11 -2.059588 1 C px 8 0.913428 1 C px + 22 0.595284 1 C dxz 31 -0.360104 1 C fxzz + 37 0.311706 2 H s 52 -0.311706 3 H s + 59 0.274803 3 H pz 44 -0.274803 2 H pz + Vector 16 Occ=0.000000D+00 E= 2.318684D-01 Symmetry=a1 - MO Center= -5.7D-15, -6.2D-13, 7.1D-01, r^2= 4.7D+00 + MO Center= -5.3D-15, -1.0D-12, 7.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.871949 1 C s 83 -2.565651 5 H s - 68 -2.565651 4 H s 13 2.299881 1 C pz - 25 -1.215321 1 C dzz 20 -1.155197 1 C dxx - 3 -0.673079 1 C s 53 0.612080 3 H s - 38 0.612080 2 H s 88 -0.508441 5 H py - + 4 -5.871949 1 C s 83 2.565651 5 H s + 68 2.565651 4 H s 13 -2.299881 1 C pz + 25 1.215321 1 C dzz 20 1.155197 1 C dxx + 3 0.673079 1 C s 53 -0.612080 3 H s + 38 -0.612080 2 H s 88 0.508441 5 H py + Vector 17 Occ=0.000000D+00 E= 2.500989D-01 Symmetry=b2 - MO Center= -1.2D-17, 6.9D-13, 6.6D-01, r^2= 4.5D+00 + MO Center= 4.8D-16, 1.0D-12, 6.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.303453 1 C py 68 -2.927746 4 H s - 83 2.927746 5 H s 24 1.230345 1 C dyz - 73 0.537742 4 H py 88 0.537742 5 H py - 67 -0.478613 4 H s 82 0.478613 5 H s - 74 0.331710 4 H pz 89 -0.331710 5 H pz - + 12 -3.303453 1 C py 68 2.927746 4 H s + 83 -2.927746 5 H s 24 -1.230345 1 C dyz + 73 -0.537742 4 H py 88 -0.537742 5 H py + 67 0.478613 4 H s 82 -0.478613 5 H s + 74 -0.331710 4 H pz 89 0.331710 5 H pz + Vector 18 Occ=0.000000D+00 E= 2.570520D-01 Symmetry=a2 - MO Center= -9.1D-16, 2.2D-15, 1.0D-01, r^2= 1.8D+00 + MO Center= 2.0D-15, -1.2D-14, 1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.816358 1 C dxy 72 0.321011 4 H px - 87 -0.321011 5 H px 43 -0.291315 2 H py - 58 0.291315 3 H py - + 21 -0.816358 1 C dxy 87 0.321011 5 H px + 72 -0.321011 4 H px 58 -0.291315 3 H py + 43 0.291315 2 H py + Vector 19 Occ=0.000000D+00 E= 4.667192D-01 Symmetry=a1 - MO Center= -4.7D-15, -1.7D-15, -3.6D-01, r^2= 2.5D+00 + MO Center= 6.2D-17, -5.2D-15, -3.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.415180 1 C s 82 -1.277662 5 H s - 67 -1.277662 4 H s 52 -1.220078 3 H s - 37 -1.220078 2 H s 20 -1.071293 1 C dxx - 68 -0.563386 4 H s 83 -0.563386 5 H s - 13 -0.443115 1 C pz 57 -0.409316 3 H px - + 4 -5.415180 1 C s 82 1.277662 5 H s + 67 1.277662 4 H s 37 1.220078 2 H s + 52 1.220078 3 H s 20 1.071293 1 C dxx + 83 0.563386 5 H s 68 0.563386 4 H s + 13 0.443115 1 C pz 42 -0.409316 2 H px + Vector 20 Occ=0.000000D+00 E= 5.477569D-01 Symmetry=b2 - MO Center= -1.4D-15, -1.9D-15, -1.7D-01, r^2= 2.6D+00 + MO Center= -1.2D-15, -2.6D-15, -1.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.352084 1 C py 67 -1.038708 4 H s - 82 1.038708 5 H s 43 -0.647116 2 H py + 12 1.352084 1 C py 82 1.038708 5 H s + 67 -1.038708 4 H s 43 -0.647116 2 H py 58 -0.647116 3 H py 9 0.487252 1 C py - 24 0.469845 1 C dyz 83 0.429394 5 H s - 68 -0.429394 4 H s 89 0.407133 5 H pz - - + 24 0.469845 1 C dyz 68 -0.429394 4 H s + 83 0.429394 5 H s 74 -0.407133 4 H pz + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + + Vector 1 Occ=1.000000D+00 E=-1.085591D+01 Symmetry=a1 + MO Center= -4.1D-17, -3.4D-17, 1.1D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.991959 1 C s + Vector 2 Occ=1.000000D+00 E=-1.122262D+00 Symmetry=a1 - MO Center= 7.6D-16, -6.5D-16, -2.0D-01, r^2= 9.1D-01 + MO Center= 5.8D-18, -1.3D-18, -2.0D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.408214 1 C s - + 2 0.408214 1 C s + Vector 3 Occ=1.000000D+00 E=-8.545800D-01 Symmetry=a1 - MO Center= -6.7D-17, 1.1D-14, 7.8D-02, r^2= 1.2D+00 + MO Center= -5.4D-17, -5.7D-17, 7.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.238359 1 C pz 10 0.212521 1 C pz - 37 -0.181023 2 H s 52 -0.181023 3 H s - 82 0.155232 5 H s 67 0.155232 4 H s - 2 0.151941 1 C s - + 7 -0.238359 1 C pz 10 -0.212521 1 C pz + 37 0.181023 2 H s 52 0.181023 3 H s + 82 -0.155232 5 H s 67 -0.155232 4 H s + 2 -0.151941 1 C s + Vector 4 Occ=1.000000D+00 E=-8.080589D-01 Symmetry=b2 - MO Center= -1.8D-17, -1.0D-14, 3.1D-01, r^2= 1.1D+00 + MO Center= -1.5D-17, 9.6D-16, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.280434 1 C py 9 0.245614 1 C py 82 -0.239179 5 H s 67 0.239179 4 H s - + Vector 5 Occ=0.000000D+00 E=-4.580126D-01 Symmetry=b1 - MO Center= -1.1D-15, -3.5D-17, -2.7D-01, r^2= 1.4D+00 + MO Center= -1.1D-17, 4.8D-19, -2.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.275442 1 C px 5 0.253310 1 C px - 52 0.250890 3 H s 37 -0.250890 2 H s - 11 0.229465 1 C px 53 0.181069 3 H s - 38 -0.181069 2 H s - + 37 -0.250890 2 H s 52 0.250890 3 H s + 11 0.229465 1 C px 38 -0.181069 2 H s + 53 0.181069 3 H s + Vector 6 Occ=0.000000D+00 E=-1.891318D-01 Symmetry=a1 - MO Center= -8.2D-16, -2.7D-17, -9.4D-01, r^2= 3.5D+00 + MO Center= -5.3D-17, -2.7D-16, -9.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 -2.404648 1 C s 38 0.999869 2 H s @@ -2762,44 +2769,44 @@ File balance: exchanges= 1 moved= 3 time= 0.0 68 0.427245 4 H s 83 0.427245 5 H s 2 -0.290643 1 C s 10 0.196370 1 C pz 20 0.191460 1 C dxx 23 0.175391 1 C dyy - + Vector 7 Occ=0.000000D+00 E=-1.143367D-01 Symmetry=b1 - MO Center= 7.1D-16, -9.9D-19, -6.4D-01, r^2= 3.0D+00 + MO Center= -3.9D-16, -5.2D-20, -6.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 1.686256 3 H s 38 -1.686256 2 H s 11 -0.943819 1 C px 52 0.297066 3 H s 37 -0.297066 2 H s 5 -0.208684 1 C px - + Vector 8 Occ=0.000000D+00 E=-1.043692D-01 Symmetry=a1 - MO Center= 4.6D-16, -1.5D-13, 4.1D-01, r^2= 4.4D+00 + MO Center= -2.0D-16, -1.6D-15, 4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 1.512991 5 H s 68 1.512991 4 H s - 4 -1.336861 1 C s 13 -1.210196 1 C pz - 38 -0.619042 2 H s 53 -0.619042 3 H s - 10 -0.280279 1 C pz 52 -0.225109 3 H s - 37 -0.225109 2 H s 7 -0.192882 1 C pz - + 68 -1.512991 4 H s 83 -1.512991 5 H s + 4 1.336861 1 C s 13 1.210196 1 C pz + 38 0.619042 2 H s 53 0.619042 3 H s + 10 0.280279 1 C pz 37 0.225109 2 H s + 52 0.225109 3 H s 7 0.192882 1 C pz + Vector 9 Occ=0.000000D+00 E=-8.297854D-02 Symmetry=b2 - MO Center= 7.6D-19, 1.5D-13, 7.7D-01, r^2= 4.1D+00 + MO Center= 1.5D-17, 2.9D-14, 7.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 1.959770 4 H s 83 -1.959770 5 H s 12 -1.641288 1 C py 67 0.351945 4 H s 82 -0.351945 5 H s 9 -0.267119 1 C py 6 -0.198827 1 C py - + Vector 10 Occ=0.000000D+00 E=-4.718940D-03 Symmetry=b2 - MO Center= -2.5D-16, 4.9D-14, -3.2D-01, r^2= 3.5D+00 + MO Center= 3.1D-15, 1.9D-14, -3.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.576229 1 C py 82 -1.324203 5 H s - 67 1.324203 4 H s 24 -0.344962 1 C dyz - 88 -0.180243 5 H py 73 -0.180243 4 H py - + 12 1.576229 1 C py 82 1.324203 5 H s + 67 -1.324203 4 H s 24 0.344962 1 C dyz + 73 0.180243 4 H py 88 0.180243 5 H py + Vector 11 Occ=0.000000D+00 E= 2.166067D-03 Symmetry=a1 - MO Center= -4.9D-16, -5.7D-14, 5.8D-01, r^2= 3.7D+00 + MO Center= 1.3D-16, -8.5D-15, 5.8D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.621529 1 C pz 37 1.150683 2 H s @@ -2807,84 +2814,84 @@ File balance: exchanges= 1 moved= 3 time= 0.0 82 -0.724326 5 H s 25 -0.280044 1 C dzz 4 -0.267162 1 C s 10 0.248529 1 C pz 23 0.245479 1 C dyy 68 0.159794 4 H s - + Vector 12 Occ=0.000000D+00 E= 4.723364D-02 Symmetry=b1 - MO Center= -3.0D-14, -8.2D-16, -3.0D-01, r^2= 4.3D+00 + MO Center= -6.5D-16, -7.0D-20, -3.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.276192 3 H s 38 -1.276192 2 H s - 37 1.018108 2 H s 52 -1.018108 3 H s - 11 0.766146 1 C px 8 -0.603483 1 C px - 26 0.153462 1 C fxxx - + 38 1.276192 2 H s 53 -1.276192 3 H s + 37 -1.018108 2 H s 52 1.018108 3 H s + 11 -0.766146 1 C px 8 0.603483 1 C px + 26 -0.153462 1 C fxxx + Vector 13 Occ=0.000000D+00 E= 8.507144D-02 Symmetry=a1 - MO Center= 2.5D-14, 7.7D-15, -4.5D-02, r^2= 3.0D+00 + MO Center= 4.5D-16, -1.0D-14, -4.5D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -2.255698 1 C s 67 1.031351 4 H s - 82 1.031351 5 H s 13 -0.727726 1 C pz - 25 0.621320 1 C dzz 53 -0.524278 3 H s - 38 -0.524278 2 H s 52 0.457782 3 H s - 37 0.457782 2 H s 83 0.288903 5 H s - + 4 2.255698 1 C s 82 -1.031351 5 H s + 67 -1.031351 4 H s 13 0.727726 1 C pz + 25 -0.621320 1 C dzz 53 0.524278 3 H s + 38 0.524278 2 H s 52 -0.457782 3 H s + 37 -0.457782 2 H s 83 -0.288903 5 H s + Vector 14 Occ=0.000000D+00 E= 1.726831D-01 Symmetry=a1 - MO Center= 1.5D-15, 7.8D-15, -9.5D-01, r^2= 4.3D+00 + MO Center= -3.4D-16, -1.8D-14, -9.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 -9.106158 1 C s 13 2.099813 1 C pz - 38 2.041811 2 H s 53 2.041811 3 H s + 53 2.041811 3 H s 38 2.041811 2 H s 23 1.396903 1 C dyy 20 1.247443 1 C dxx 3 1.020709 1 C s 25 0.768169 1 C dzz 83 0.673648 5 H s 68 0.673648 4 H s - + Vector 15 Occ=0.000000D+00 E= 2.240403D-01 Symmetry=b1 - MO Center= -6.3D-15, -4.1D-18, -4.9D-01, r^2= 4.3D+00 + MO Center= -1.8D-15, 8.2D-18, -4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -2.824728 2 H s 53 2.824728 3 H s - 11 -2.043415 1 C px 8 0.987544 1 C px - 22 0.683603 1 C dxz 31 -0.384474 1 C fxzz - 44 -0.323672 2 H pz 59 0.323672 3 H pz - 52 -0.252077 3 H s 37 0.252077 2 H s - + 38 2.824728 2 H s 53 -2.824728 3 H s + 11 2.043415 1 C px 8 -0.987544 1 C px + 22 -0.683603 1 C dxz 31 0.384474 1 C fxzz + 44 0.323672 2 H pz 59 -0.323672 3 H pz + 37 -0.252077 2 H s 52 0.252077 3 H s + Vector 16 Occ=0.000000D+00 E= 2.386307D-01 Symmetry=a1 - MO Center= 6.3D-16, -5.4D-13, 7.1D-01, r^2= 4.6D+00 + MO Center= -1.2D-15, 3.9D-14, 7.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.846746 1 C s 83 2.545641 5 H s - 68 2.545641 4 H s 13 -2.263169 1 C pz + 4 -5.846746 1 C s 68 2.545641 4 H s + 83 2.545641 5 H s 13 -2.263169 1 C pz 25 1.234182 1 C dzz 20 1.150151 1 C dxx 3 0.680294 1 C s 38 -0.580472 2 H s 53 -0.580472 3 H s 88 0.514801 5 H py - + Vector 17 Occ=0.000000D+00 E= 2.546370D-01 Symmetry=b2 - MO Center= -3.5D-15, 5.6D-13, 6.4D-01, r^2= 4.4D+00 + MO Center= 4.6D-18, -3.2D-14, 6.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -3.310744 1 C py 68 2.916453 4 H s - 83 -2.916453 5 H s 24 -1.239294 1 C dyz - 73 -0.547339 4 H py 88 -0.547339 5 H py - 67 0.503331 4 H s 82 -0.503331 5 H s - 74 -0.338522 4 H pz 89 0.338522 5 H pz - + 12 3.310744 1 C py 83 2.916453 5 H s + 68 -2.916453 4 H s 24 1.239294 1 C dyz + 88 0.547339 5 H py 73 0.547339 4 H py + 82 0.503331 5 H s 67 -0.503331 4 H s + 89 -0.338522 5 H pz 74 0.338522 4 H pz + Vector 18 Occ=0.000000D+00 E= 2.899569D-01 Symmetry=a2 - MO Center= 3.8D-15, 7.7D-16, 1.5D-01, r^2= 1.9D+00 + MO Center= -2.9D-15, -7.9D-17, 1.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.725702 1 C dxy 72 0.372881 4 H px - 87 -0.372881 5 H px 43 -0.283218 2 H py - 58 0.283218 3 H py - + 21 -0.725702 1 C dxy 72 -0.372881 4 H px + 87 0.372881 5 H px 43 0.283218 2 H py + 58 -0.283218 3 H py + Vector 19 Occ=0.000000D+00 E= 5.001677D-01 Symmetry=a1 - MO Center= -3.4D-15, 8.0D-16, -4.1D-01, r^2= 2.4D+00 + MO Center= -3.7D-16, -6.2D-15, -4.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -4.908782 1 C s 82 1.203916 5 H s - 67 1.203916 4 H s 52 1.178764 3 H s - 37 1.178764 2 H s 20 0.993320 1 C dxx - 83 0.552804 5 H s 68 0.552804 4 H s - 42 -0.437152 2 H px 57 0.437152 3 H px - + 4 4.908782 1 C s 82 -1.203916 5 H s + 67 -1.203916 4 H s 37 -1.178764 2 H s + 52 -1.178764 3 H s 20 -0.993320 1 C dxx + 83 -0.552804 5 H s 68 -0.552804 4 H s + 57 -0.437152 3 H px 42 0.437152 2 H px + alpha - beta orbital overlaps ----------------------------- @@ -2943,7 +2950,7 @@ File balance: exchanges= 1 moved= 3 time= 0.0 Expectation value of S2: -------------------------- = 0.7538 (Exact = 0.7500) - + center of mass -------------- @@ -2951,30 +2958,30 @@ File balance: exchanges= 1 moved= 3 time= 0.0 moments of inertia (a.u.) ------------------ - 15.898586706185 0.000000000000 0.000000000000 - 0.000000000000 11.571335581239 0.000000000000 - 0.000000000000 0.000000000000 8.747391149408 - + 15.898586708467 0.000000000000 0.000000000000 + 0.000000000000 11.571335583425 0.000000000000 + 0.000000000000 0.000000000000 8.747391149764 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -4.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.566363 -0.131700 -0.570928 0.136264 - + 2 2 0 0 -4.358629 -4.394786 -2.156753 2.192910 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -3.723432 -5.334024 -4.875972 6.486564 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -2.287950 -6.275052 -5.150768 9.137871 - - Parallel integral file used 75 records with 0 large values + + Parallel integral file used 77 records with 0 large values Line search: step= 1.00 grad=-3.8D-05 hess= 1.3D-05 energy= -40.059832 mode=downhill @@ -2983,57 +2990,58 @@ File balance: exchanges= 1 moved= 3 time= 0.0 -------- Step 2 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.00000000 0.00000000 0.11585199 - 2 H 1.0000 -0.55479621 0.00000000 -0.92552739 - 3 H 1.0000 0.55479621 0.00000000 -0.92552739 + 2 H 1.0000 -0.55479621 0.00000000 -0.92552740 + 3 H 1.0000 0.55479621 0.00000000 -0.92552740 4 H 1.0000 0.00000000 0.95343143 0.61747180 5 H 1.0000 0.00000000 -0.95343143 0.61747180 - + Atomic Mass ----------- - + C 12.000000 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 13.1463858520 + + Effective nuclear repulsion energy (a.u.) 13.1463858509 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.1492898102 - + 0.0000000000 0.0000000000 0.1492898107 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 3 - + Symmetry unique atoms - + 1 2 4 - + + NWChem DFT Module ----------------- - - + + ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3051,7 +3059,7 @@ File balance: exchanges= 1 moved= 3 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- MPW1K Method XC Functional @@ -3059,7 +3067,7 @@ File balance: exchanges= 1 moved= 3 time= 0.0 mPW91 Exchange Functional 0.572 Perdew 1991 Correlation Functional 1.000 non-local Perdew 1991 LDA Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -3072,7 +3080,7 @@ File balance: exchanges= 1 moved= 3 time= 0.0 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3087,7 +3095,7 @@ File balance: exchanges= 1 moved= 3 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3095,49 +3103,46 @@ File balance: exchanges= 1 moved= 3 time= 0.0 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 1.77D+01 - maxproc 2 n = 95 - proc grid 1 X 2 Loading old vectors from job with title : ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 a1 4 b2 5 b1 6 a1 7 b1 8 a1 9 b2 10 b2 11 a1 12 b1 13 a1 14 a1 15 b1 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 a1 4 b2 5 b1 6 a1 7 b1 8 a1 9 b2 10 b2 11 a1 12 b1 13 a1 14 a1 15 b1 - - Time after variat. SCF: 25.4 - Time prior to 1st pass: 25.4 - Integral file = ./dft_mpw1k.aoints.0 + Time after variat. SCF: 11.1 + Time prior to 1st pass: 11.1 + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 54 Max. records in file = 11291 + Max. records in memory = 28 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 @@ -3147,248 +3152,260 @@ ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./dft_mpw1k.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 60217 + Max. records in memory = 7 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.42 9417520 - Stack Space remaining (MW): 13.11 13106278 + Heap Space remaining (MW): 14.46 14459701 + Stack Space remaining (MW): 16.38 16383078 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -40.0598344992 -5.32D+01 8.64D-06 4.25D-06 26.9 + d= 0,ls=0.0,diis 1 -40.0598344992 -5.32D+01 8.64D-06 4.25D-06 11.7 8.12D-06 4.21D-06 - d= 0,ls=0.0,diis 2 -40.0598357013 -1.20D-06 1.77D-06 5.15D-08 27.8 + d= 0,ls=0.0,diis 2 -40.0598357013 -1.20D-06 1.77D-06 5.15D-08 12.1 1.56D-06 4.52D-08 - d= 0,ls=0.0,diis 3 -40.0598357343 -3.30D-08 3.80D-07 4.58D-09 28.6 + d= 0,ls=0.0,diis 3 -40.0598357343 -3.30D-08 3.80D-07 4.58D-09 12.5 3.35D-07 3.69D-09 Total DFT energy = -40.059835734281 - One electron energy = -75.530750136648 - Coulomb energy = 28.870563098286 - Exchange-Corr. energy = -6.546034547910 - Nuclear repulsion energy = 13.146385851991 + One electron energy = -75.530750134659 + Coulomb energy = 28.870563097268 + Exchange-Corr. energy = -6.546034547796 + Nuclear repulsion energy = 13.146385850906 Numeric. integr. density = 9.000000334580 - Total iterative time = 3.2s + Total iterative time = 1.4s + - DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + + Vector 1 Occ=1.000000D+00 E=-1.086891D+01 Symmetry=a1 + MO Center= 1.8D-17, 2.4D-17, 1.2D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.990885 1 C s + Vector 2 Occ=1.000000D+00 E=-1.185187D+00 Symmetry=a1 - MO Center= 1.2D-16, -1.4D-15, -2.3D-01, r^2= 8.8D-01 + MO Center= 6.5D-18, -7.8D-18, -2.3D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.416394 1 C s - + Vector 3 Occ=1.000000D+00 E=-8.740995D-01 Symmetry=a1 - MO Center= -7.5D-16, -1.2D-14, 9.6D-02, r^2= 1.2D+00 + MO Center= -6.0D-19, -1.2D-17, 9.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.235444 1 C pz 10 -0.213804 1 C pz 37 0.185887 2 H s 52 0.185887 3 H s 2 -0.178969 1 C s - + Vector 4 Occ=1.000000D+00 E=-8.176531D-01 Symmetry=b2 - MO Center= -1.8D-17, 1.4D-14, 3.0D-01, r^2= 1.1D+00 + MO Center= 9.6D-20, -2.9D-17, 3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.284616 1 C py 9 -0.277046 1 C py - 67 -0.217942 4 H s 82 0.217942 5 H s - + 6 0.284616 1 C py 9 0.277046 1 C py + 67 0.217942 4 H s 82 -0.217942 5 H s + Vector 5 Occ=1.000000D+00 E=-7.289417D-01 Symmetry=b1 - MO Center= 3.8D-16, 2.2D-17, -2.1D-01, r^2= 1.1D+00 + MO Center= -3.4D-16, -3.7D-17, -2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 0.373651 1 C px 5 0.294828 1 C px 37 -0.225904 2 H s 52 0.225904 3 H s 11 0.169701 1 C px - + Vector 6 Occ=0.000000D+00 E=-2.057394D-01 Symmetry=a1 - MO Center= 5.2D-15, -4.2D-15, -9.0D-01, r^2= 3.3D+00 + MO Center= 1.2D-14, -2.8D-15, -9.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.229484 1 C s 53 -0.947372 3 H s 38 -0.947372 2 H s 13 -0.552010 1 C pz - 68 -0.391061 4 H s 83 -0.391061 5 H s + 83 -0.391061 5 H s 68 -0.391061 4 H s 2 0.297993 1 C s 10 -0.213476 1 C pz 23 -0.176624 1 C dyy 20 -0.157420 1 C dxx - + Vector 7 Occ=0.000000D+00 E=-1.709978D-01 Symmetry=b1 - MO Center= -1.1D-15, 2.8D-16, -6.9D-01, r^2= 2.6D+00 + MO Center= -1.2D-14, -2.6D-18, -6.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -1.399774 2 H s 53 1.399774 3 H s 11 -0.726101 1 C px 37 -0.364508 2 H s 52 0.364508 3 H s 8 -0.247209 1 C px 5 -0.219093 1 C px - + Vector 8 Occ=0.000000D+00 E=-1.097966D-01 Symmetry=a1 - MO Center= 1.1D-15, 1.2D-14, 4.2D-01, r^2= 4.3D+00 + MO Center= 3.1D-15, -4.8D-16, 4.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 1.488030 4 H s 83 1.488030 5 H s - 4 -1.351616 1 C s 13 -1.179601 1 C pz - 38 -0.598469 2 H s 53 -0.598469 3 H s - 10 -0.281960 1 C pz 37 -0.221727 2 H s - 52 -0.221727 3 H s 7 -0.194297 1 C pz - + 68 -1.488030 4 H s 83 -1.488030 5 H s + 4 1.351616 1 C s 13 1.179601 1 C pz + 53 0.598469 3 H s 38 0.598469 2 H s + 10 0.281960 1 C pz 52 0.221727 3 H s + 37 0.221727 2 H s 7 0.194297 1 C pz + Vector 9 Occ=0.000000D+00 E=-8.659242D-02 Symmetry=b2 - MO Center= 1.0D-18, -4.8D-16, 7.5D-01, r^2= 4.1D+00 + MO Center= 7.7D-19, 8.1D-15, 7.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 1.938788 5 H s 68 -1.938788 4 H s + 68 -1.938788 4 H s 83 1.938788 5 H s 12 1.651938 1 C py 67 -0.393983 4 H s 82 0.393983 5 H s 9 0.283094 1 C py 6 0.192704 1 C py - + Vector 10 Occ=0.000000D+00 E=-1.083555D-02 Symmetry=b2 - MO Center= -1.5D-16, -2.1D-14, -3.2D-01, r^2= 3.6D+00 + MO Center= -1.0D-16, 6.5D-15, -3.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.547636 1 C py 67 -1.317863 4 H s - 82 1.317863 5 H s 24 0.357567 1 C dyz - 88 0.183301 5 H py 73 0.183301 4 H py - + 12 -1.547636 1 C py 67 1.317863 4 H s + 82 -1.317863 5 H s 24 -0.357567 1 C dyz + 73 -0.183301 4 H py 88 -0.183301 5 H py + Vector 11 Occ=0.000000D+00 E=-1.207249D-03 Symmetry=a1 - MO Center= -1.5D-15, 2.1D-14, 4.8D-01, r^2= 3.9D+00 + MO Center= -5.2D-15, -4.6D-15, 4.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 -1.534970 1 C pz 52 -1.149125 3 H s - 37 -1.149125 2 H s 82 0.672901 5 H s - 67 0.672901 4 H s 25 0.252434 1 C dzz + 37 -1.149125 2 H s 67 0.672901 4 H s + 82 0.672901 5 H s 25 0.252434 1 C dzz 10 -0.241484 1 C pz 23 -0.226819 1 C dyy 4 0.212201 1 C s 38 0.206553 2 H s - + Vector 12 Occ=0.000000D+00 E= 1.675949D-02 Symmetry=b1 - MO Center= -5.7D-15, 2.7D-19, -2.2D-01, r^2= 4.3D+00 + MO Center= -1.0D-15, -8.1D-19, -2.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.187589 3 H s 38 -1.187589 2 H s - 37 0.939644 2 H s 52 -0.939644 3 H s - 11 0.819357 1 C px 8 -0.554113 1 C px - + 38 1.187589 2 H s 53 -1.187589 3 H s + 37 -0.939644 2 H s 52 0.939644 3 H s + 11 -0.819357 1 C px 8 0.554113 1 C px + Vector 13 Occ=0.000000D+00 E= 5.499857D-02 Symmetry=a1 - MO Center= -1.8D-15, -3.3D-15, 3.0D-02, r^2= 2.9D+00 + MO Center= 5.6D-15, -2.0D-15, 3.0D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.096146 1 C s 67 -1.002971 4 H s - 82 -1.002971 5 H s 13 0.655852 1 C pz - 25 -0.624141 1 C dzz 53 0.440503 3 H s - 38 0.440503 2 H s 52 -0.369624 3 H s - 37 -0.369624 2 H s 23 -0.275930 1 C dyy - + 4 -2.096146 1 C s 82 1.002971 5 H s + 67 1.002971 4 H s 13 -0.655852 1 C pz + 25 0.624141 1 C dzz 38 -0.440503 2 H s + 53 -0.440503 3 H s 52 0.369624 3 H s + 37 0.369624 2 H s 23 0.275930 1 C dyy + Vector 14 Occ=0.000000D+00 E= 1.536344D-01 Symmetry=a1 - MO Center= 9.7D-16, -2.1D-15, -9.7D-01, r^2= 4.4D+00 + MO Center= -6.2D-15, -4.9D-15, -9.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 8.755215 1 C s 13 -2.128660 1 C pz - 53 -2.050766 3 H s 38 -2.050766 2 H s - 23 -1.340069 1 C dyy 20 -1.169002 1 C dxx - 3 -0.984406 1 C s 25 -0.724588 1 C dzz - 83 -0.653237 5 H s 68 -0.653237 4 H s - + 4 -8.755215 1 C s 13 2.128660 1 C pz + 38 2.050766 2 H s 53 2.050766 3 H s + 23 1.340069 1 C dyy 20 1.169002 1 C dxx + 3 0.984406 1 C s 25 0.724588 1 C dzz + 83 0.653237 5 H s 68 0.653237 4 H s + Vector 15 Occ=0.000000D+00 E= 1.807036D-01 Symmetry=b1 - MO Center= 2.5D-15, 2.4D-16, -5.8D-01, r^2= 4.7D+00 + MO Center= 1.3D-14, -1.7D-16, -5.8D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -2.981434 3 H s 38 2.981434 2 H s - 11 2.058882 1 C px 8 -0.914063 1 C px - 22 -0.593747 1 C dxz 31 0.359907 1 C fxzz - 52 0.313002 3 H s 37 -0.313002 2 H s - 59 -0.274028 3 H pz 44 0.274028 2 H pz - + 38 -2.981434 2 H s 53 2.981434 3 H s + 11 -2.058882 1 C px 8 0.914063 1 C px + 22 0.593747 1 C dxz 31 -0.359907 1 C fxzz + 37 0.313002 2 H s 52 -0.313002 3 H s + 59 0.274028 3 H pz 44 -0.274028 2 H pz + Vector 16 Occ=0.000000D+00 E= 2.318232D-01 Symmetry=a1 - MO Center= 6.1D-15, -1.4D-13, 7.1D-01, r^2= 4.7D+00 + MO Center= -1.2D-14, 4.6D-13, 7.1D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.891714 1 C s 83 -2.566966 5 H s - 68 -2.566966 4 H s 13 2.290206 1 C pz + 4 5.891714 1 C s 68 -2.566966 4 H s + 83 -2.566966 5 H s 13 2.290206 1 C pz 25 -1.219467 1 C dzz 20 -1.157409 1 C dxx - 3 -0.674156 1 C s 38 0.607322 2 H s - 53 0.607322 3 H s 88 -0.508845 5 H py - + 3 -0.674156 1 C s 53 0.607322 3 H s + 38 0.607322 2 H s 73 0.508845 4 H py + Vector 17 Occ=0.000000D+00 E= 2.505985D-01 Symmetry=b2 - MO Center= 2.3D-18, 1.6D-13, 6.6D-01, r^2= 4.5D+00 + MO Center= 4.9D-15, -4.7D-13, 6.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.312634 1 C py 68 -2.933451 4 H s - 83 2.933451 5 H s 24 1.229115 1 C dyz - 73 0.540290 4 H py 88 0.540290 5 H py - 67 -0.483624 4 H s 82 0.483624 5 H s - 74 0.331359 4 H pz 89 -0.331359 5 H pz - + 12 3.312634 1 C py 83 2.933451 5 H s + 68 -2.933451 4 H s 24 1.229115 1 C dyz + 88 0.540290 5 H py 73 0.540290 4 H py + 82 0.483624 5 H s 67 -0.483624 4 H s + 89 -0.331359 5 H pz 74 0.331359 4 H pz + Vector 18 Occ=0.000000D+00 E= 2.568658D-01 Symmetry=a2 - MO Center= 2.7D-16, -4.5D-16, 1.0D-01, r^2= 1.8D+00 + MO Center= -4.8D-15, 1.5D-16, 1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.814639 1 C dxy 87 -0.321365 5 H px 72 0.321365 4 H px 58 0.291501 3 H py 43 -0.291501 2 H py - + Vector 19 Occ=0.000000D+00 E= 4.665510D-01 Symmetry=a1 - MO Center= 1.9D-15, 1.6D-15, -3.6D-01, r^2= 2.5D+00 + MO Center= -4.7D-15, 6.1D-15, -3.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 5.422236 1 C s 82 -1.278481 5 H s - 67 -1.278481 4 H s 52 -1.221724 3 H s - 37 -1.221724 2 H s 20 -1.070926 1 C dxx - 68 -0.563933 4 H s 83 -0.563933 5 H s - 13 -0.450448 1 C pz 42 0.409241 2 H px - + 4 -5.422236 1 C s 67 1.278481 4 H s + 82 1.278481 5 H s 52 1.221724 3 H s + 37 1.221724 2 H s 20 1.070926 1 C dxx + 68 0.563933 4 H s 83 0.563933 5 H s + 13 0.450448 1 C pz 57 0.409241 3 H px + Vector 20 Occ=0.000000D+00 E= 5.483608D-01 Symmetry=b2 - MO Center= 2.3D-15, 2.7D-15, -1.6D-01, r^2= 2.6D+00 + MO Center= 2.2D-15, -4.6D-15, -1.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.347803 1 C py 67 1.036974 4 H s - 82 -1.036974 5 H s 58 0.645938 3 H py - 43 0.645938 2 H py 9 -0.490827 1 C py - 24 -0.469322 1 C dyz 68 0.430110 4 H s - 83 -0.430110 5 H s 74 0.410200 4 H pz - - + 12 1.347803 1 C py 67 -1.036974 4 H s + 82 1.036974 5 H s 58 -0.645938 3 H py + 43 -0.645938 2 H py 9 0.490827 1 C py + 24 0.469322 1 C dyz 83 0.430110 5 H s + 68 -0.430110 4 H s 89 0.410200 5 H pz + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + + Vector 1 Occ=1.000000D+00 E=-1.085593D+01 Symmetry=a1 + MO Center= 1.8D-17, -2.4D-17, 1.2D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.991980 1 C s + Vector 2 Occ=1.000000D+00 E=-1.122036D+00 Symmetry=a1 - MO Center= -2.7D-16, -1.9D-15, -2.0D-01, r^2= 9.1D-01 + MO Center= -2.3D-18, 3.0D-16, -2.0D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.408454 1 C s - + Vector 3 Occ=1.000000D+00 E=-8.541004D-01 Symmetry=a1 - MO Center= -9.7D-18, 1.3D-17, 7.6D-02, r^2= 1.2D+00 + MO Center= 1.1D-17, 1.2D-15, 7.6D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.238344 1 C pz 10 -0.212616 1 C pz - 37 0.181515 2 H s 52 0.181515 3 H s - 67 -0.154995 4 H s 82 -0.154995 5 H s - 2 -0.151603 1 C s - + 7 0.238344 1 C pz 10 0.212616 1 C pz + 52 -0.181515 3 H s 37 -0.181515 2 H s + 82 0.154995 5 H s 67 0.154995 4 H s + 2 0.151603 1 C s + Vector 4 Occ=1.000000D+00 E=-8.086769D-01 Symmetry=b2 - MO Center= -6.6D-17, 4.0D-15, 3.1D-01, r^2= 1.1D+00 + MO Center= -9.5D-18, -8.0D-15, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.280525 1 C py 9 0.245373 1 C py - 67 0.239119 4 H s 82 -0.239119 5 H s - + 82 -0.239119 5 H s 67 0.239119 4 H s + Vector 5 Occ=0.000000D+00 E=-4.579851D-01 Symmetry=b1 - MO Center= 1.3D-15, -1.7D-16, -2.7D-01, r^2= 1.4D+00 + MO Center= 5.6D-15, -6.7D-18, -2.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.275422 1 C px 5 0.253201 1 C px - 37 -0.250778 2 H s 52 0.250778 3 H s - 11 0.229431 1 C px 38 -0.181161 2 H s - 53 0.181161 3 H s - + 8 -0.275422 1 C px 5 -0.253201 1 C px + 52 -0.250778 3 H s 37 0.250778 2 H s + 11 -0.229431 1 C px 38 0.181161 2 H s + 53 -0.181161 3 H s + Vector 6 Occ=0.000000D+00 E=-1.892365D-01 Symmetry=a1 - MO Center= 9.5D-17, -2.2D-16, -9.4D-01, r^2= 3.5D+00 + MO Center= 1.5D-14, 5.3D-15, -9.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.400673 1 C s 53 -0.999298 3 H s @@ -3396,44 +3413,44 @@ File balance: exchanges= 0 moved= 0 time= 0.0 83 -0.425847 5 H s 68 -0.425847 4 H s 2 0.290186 1 C s 10 -0.197130 1 C pz 20 -0.191246 1 C dxx 23 -0.175089 1 C dyy - + Vector 7 Occ=0.000000D+00 E=-1.146490D-01 Symmetry=b1 - MO Center= 2.5D-16, -1.6D-18, -6.4D-01, r^2= 3.0D+00 + MO Center= -1.0D-14, 9.8D-19, -6.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.681272 3 H s 38 1.681272 2 H s - 11 0.942014 1 C px 52 -0.297027 3 H s - 37 0.297027 2 H s 5 0.208879 1 C px - + 38 -1.681272 2 H s 53 1.681272 3 H s + 11 -0.942014 1 C px 37 -0.297027 2 H s + 52 0.297027 3 H s 5 -0.208879 1 C px + Vector 8 Occ=0.000000D+00 E=-1.044991D-01 Symmetry=a1 - MO Center= -3.0D-16, -1.1D-15, 4.1D-01, r^2= 4.4D+00 + MO Center= 3.0D-16, 3.4D-15, 4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 -1.512741 4 H s 83 -1.512741 5 H s - 4 1.346596 1 C s 13 1.206618 1 C pz - 38 0.614574 2 H s 53 0.614574 3 H s - 10 0.279450 1 C pz 37 0.225723 2 H s - 52 0.225723 3 H s 7 0.192677 1 C pz - + 68 1.512741 4 H s 83 1.512741 5 H s + 4 -1.346596 1 C s 13 -1.206618 1 C pz + 53 -0.614574 3 H s 38 -0.614574 2 H s + 10 -0.279450 1 C pz 52 -0.225723 3 H s + 37 -0.225723 2 H s 7 -0.192677 1 C pz + Vector 9 Occ=0.000000D+00 E=-8.258198D-02 Symmetry=b2 - MO Center= 2.9D-16, -2.4D-14, 7.7D-01, r^2= 4.1D+00 + MO Center= -2.1D-18, 9.4D-15, 7.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 -1.967366 5 H s 68 1.967366 4 H s - 12 -1.644202 1 C py 82 -0.349788 5 H s - 67 0.349788 4 H s 9 -0.268288 1 C py - 6 -0.198814 1 C py - + 68 -1.967366 4 H s 83 1.967366 5 H s + 12 1.644202 1 C py 67 -0.349788 4 H s + 82 0.349788 5 H s 9 0.268288 1 C py + 6 0.198814 1 C py + Vector 10 Occ=0.000000D+00 E=-4.649777D-03 Symmetry=b2 - MO Center= -1.6D-16, -1.8D-15, -3.3D-01, r^2= 3.5D+00 + MO Center= -4.3D-18, -1.0D-14, -3.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.587939 1 C py 82 -1.326853 5 H s - 67 1.326853 4 H s 24 -0.344197 1 C dyz - 88 -0.181230 5 H py 73 -0.181230 4 H py - + 12 -1.587939 1 C py 67 1.326853 4 H s + 82 -1.326853 5 H s 24 -0.344197 1 C dyz + 73 -0.181230 4 H py 88 -0.181230 5 H py + Vector 11 Occ=0.000000D+00 E= 2.089225D-03 Symmetry=a1 - MO Center= 2.7D-15, -1.4D-14, 5.9D-01, r^2= 3.7D+00 + MO Center= 6.3D-16, 2.4D-15, 5.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 -1.613156 1 C pz 52 -1.146813 3 H s @@ -3441,48 +3458,48 @@ File balance: exchanges= 0 moved= 0 time= 0.0 82 0.727378 5 H s 25 0.282229 1 C dzz 4 0.252789 1 C s 10 -0.246414 1 C pz 23 -0.243696 1 C dyy 83 -0.165351 5 H s - + Vector 12 Occ=0.000000D+00 E= 4.727127D-02 Symmetry=b1 - MO Center= -1.6D-14, -2.3D-16, -3.0D-01, r^2= 4.3D+00 + MO Center= -5.1D-15, -6.8D-19, -3.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.276976 2 H s 53 -1.276976 3 H s 52 1.018118 3 H s 37 -1.018118 2 H s 11 -0.765244 1 C px 8 0.603418 1 C px 26 -0.153340 1 C fxxx 29 -0.150081 1 C fxyy - + Vector 13 Occ=0.000000D+00 E= 8.519197D-02 Symmetry=a1 - MO Center= 1.4D-14, 1.6D-14, -5.1D-02, r^2= 3.0D+00 + MO Center= -1.9D-15, -9.7D-16, -5.1D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.252686 1 C s 67 -1.027728 4 H s - 82 -1.027728 5 H s 13 0.719439 1 C pz - 25 -0.620477 1 C dzz 53 0.525836 3 H s - 38 0.525836 2 H s 52 -0.463451 3 H s - 37 -0.463451 2 H s 68 -0.289514 4 H s - + 4 -2.252686 1 C s 82 1.027728 5 H s + 67 1.027728 4 H s 13 -0.719439 1 C pz + 25 0.620477 1 C dzz 38 -0.525836 2 H s + 53 -0.525836 3 H s 52 0.463451 3 H s + 37 0.463451 2 H s 83 0.289514 5 H s + Vector 14 Occ=0.000000D+00 E= 1.725107D-01 Symmetry=a1 - MO Center= -6.5D-14, 1.6D-14, -9.5D-01, r^2= 4.3D+00 + MO Center= -2.6D-15, 1.0D-15, -9.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 9.093690 1 C s 13 -2.107297 1 C pz - 38 -2.040155 2 H s 53 -2.040155 3 H s - 23 -1.393029 1 C dyy 20 -1.244811 1 C dxx - 3 -1.018685 1 C s 25 -0.767312 1 C dzz - 68 -0.670173 4 H s 83 -0.670173 5 H s - + 4 -9.093690 1 C s 13 2.107297 1 C pz + 53 2.040155 3 H s 38 2.040155 2 H s + 23 1.393029 1 C dyy 20 1.244811 1 C dxx + 3 1.018685 1 C s 25 0.767312 1 C dzz + 83 0.670173 5 H s 68 0.670173 4 H s + Vector 15 Occ=0.000000D+00 E= 2.237460D-01 Symmetry=b1 - MO Center= 4.4D-14, 5.6D-18, -4.9D-01, r^2= 4.3D+00 + MO Center= -4.1D-15, -3.1D-18, -4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.820304 3 H s 38 -2.820304 2 H s - 11 -2.042870 1 C px 8 0.988497 1 C px - 22 0.681710 1 C dxz 31 -0.384305 1 C fxzz - 59 0.322770 3 H pz 44 -0.322770 2 H pz - 37 0.253667 2 H s 52 -0.253667 3 H s - + 38 2.820304 2 H s 53 -2.820304 3 H s + 11 2.042870 1 C px 8 -0.988497 1 C px + 22 -0.681710 1 C dxz 31 0.384305 1 C fxzz + 44 0.322770 2 H pz 59 -0.322770 3 H pz + 52 0.253667 3 H s 37 -0.253667 2 H s + Vector 16 Occ=0.000000D+00 E= 2.385990D-01 Symmetry=a1 - MO Center= 1.9D-14, 3.8D-13, 7.1D-01, r^2= 4.6D+00 + MO Center= 2.8D-17, 1.5D-16, 7.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 5.868733 1 C s 68 -2.547079 4 H s @@ -3490,45 +3507,45 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 -1.238482 1 C dzz 20 -1.152694 1 C dxx 3 -0.681658 1 C s 38 0.575118 2 H s 53 0.575118 3 H s 73 0.515233 4 H py - + Vector 17 Occ=0.000000D+00 E= 2.551355D-01 Symmetry=b2 - MO Center= 1.8D-15, -3.9D-13, 6.4D-01, r^2= 4.4D+00 + MO Center= -2.1D-16, -2.9D-14, 6.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.319828 1 C py 83 2.922212 5 H s - 68 -2.922212 4 H s 24 1.237980 1 C dyz - 88 0.549909 5 H py 73 0.549909 4 H py - 82 0.508271 5 H s 67 -0.508271 4 H s - 89 -0.338158 5 H pz 74 0.338158 4 H pz - + 12 -3.319828 1 C py 83 -2.922212 5 H s + 68 2.922212 4 H s 24 -1.237980 1 C dyz + 88 -0.549909 5 H py 73 -0.549909 4 H py + 82 -0.508271 5 H s 67 0.508271 4 H s + 89 0.338158 5 H pz 74 -0.338158 4 H pz + Vector 18 Occ=0.000000D+00 E= 2.897772D-01 Symmetry=a2 - MO Center= -1.4D-15, 7.5D-16, 1.5D-01, r^2= 1.9D+00 + MO Center= -1.4D-16, -3.5D-15, 1.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.723818 1 C dxy 72 0.373239 4 H px - 87 -0.373239 5 H px 58 0.283478 3 H py - 43 -0.283478 2 H py - + 21 -0.723818 1 C dxy 87 0.373239 5 H px + 72 -0.373239 4 H px 43 0.283478 2 H py + 58 -0.283478 3 H py + Vector 19 Occ=0.000000D+00 E= 4.999352D-01 Symmetry=a1 - MO Center= 2.5D-15, 6.9D-15, -4.1D-01, r^2= 2.4D+00 + MO Center= -1.8D-15, 2.6D-15, -4.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.915931 1 C s 67 -1.204567 4 H s - 82 -1.204567 5 H s 37 -1.180187 2 H s - 52 -1.180187 3 H s 20 -0.993079 1 C dxx - 68 -0.553403 4 H s 83 -0.553403 5 H s - 42 0.437042 2 H px 57 -0.437042 3 H px - + 4 -4.915931 1 C s 67 1.204567 4 H s + 82 1.204567 5 H s 37 1.180187 2 H s + 52 1.180187 3 H s 20 0.993079 1 C dxx + 68 0.553403 4 H s 83 0.553403 5 H s + 57 0.437042 3 H px 42 -0.437042 2 H px + Vector 20 Occ=0.000000D+00 E= 5.535533D-01 Symmetry=b2 - MO Center= -7.5D-17, 2.8D-16, -1.4D-01, r^2= 2.6D+00 + MO Center= 3.9D-16, 3.5D-16, -1.4D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.196375 1 C py 82 0.922161 5 H s - 67 -0.922161 4 H s 43 -0.630168 2 H py - 58 -0.630168 3 H py 9 0.450611 1 C py - 74 -0.440917 4 H pz 89 0.440917 5 H pz - 24 0.406778 1 C dyz 83 0.381173 5 H s - + 12 -1.196375 1 C py 67 0.922161 4 H s + 82 -0.922161 5 H s 58 0.630168 3 H py + 43 0.630168 2 H py 9 -0.450611 1 C py + 89 -0.440917 5 H pz 74 0.440917 4 H pz + 24 -0.406778 1 C dyz 68 0.381173 4 H s + alpha - beta orbital overlaps ----------------------------- @@ -3587,7 +3604,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Expectation value of S2: -------------------------- = 0.7538 (Exact = 0.7500) - + center of mass -------------- @@ -3595,40 +3612,40 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 15.896775383958 0.000000000000 0.000000000000 - 0.000000000000 11.569093174785 0.000000000000 - 0.000000000000 0.000000000000 8.758763885456 - + 15.896775390146 0.000000000000 0.000000000000 + 0.000000000000 11.569093177766 0.000000000000 + 0.000000000000 0.000000000000 8.758763883544 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -4.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.566135 -0.139184 -0.576241 0.149290 - + 2 2 0 0 -4.356573 -4.397277 -2.157635 2.198339 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -3.720169 -5.335569 -4.877020 6.492420 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -2.295601 -6.274370 -5.149853 9.128622 - - Parallel integral file used 75 records with 0 large values - - + Parallel integral file used 77 records with 0 large values + + + NWChem DFT Gradient Module -------------------------- - - + + ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) - - + + charge = 1.00 wavefunction = open shell @@ -3645,18 +3662,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 H 1.048413 0.000000 -1.748993 0.000372 0.000000 -0.000409 4 H 0.000000 1.801724 1.166853 0.000000 -0.000570 0.000151 5 H 0.000000 -1.801724 1.166853 0.000000 0.000570 0.000151 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 2.21 | + | CPU | 0.00 | 0.83 | ---------------------------------------- - | WALL | 0.01 | 2.22 | + | WALL | 0.00 | 0.83 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -40.05983573 -2.9D-05 0.00054 0.00033 0.00360 0.00769 34.4 +@ 2 -40.05983573 -2.9D-05 0.00054 0.00033 0.00360 0.00769 14.5 @@ -3665,7 +3682,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.17994 0.00054 @@ -3678,16 +3695,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 Bend 3 1 4 114.26343 0.00009 9 Bend 3 1 5 114.26343 0.00009 10 Bend 4 1 5 124.50045 -0.00027 - + + NWChem DFT Module ----------------- - - + + ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3705,7 +3723,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- MPW1K Method XC Functional @@ -3713,7 +3731,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 mPW91 Exchange Functional 0.572 Perdew 1991 Correlation Functional 1.000 non-local Perdew 1991 LDA Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -3726,7 +3744,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3741,7 +3759,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3749,49 +3767,46 @@ File balance: exchanges= 0 moved= 0 time= 0.0 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 1.77D+01 - maxproc 2 n = 95 - proc grid 1 X 2 Loading old vectors from job with title : ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 a1 4 b2 5 b1 6 a1 7 b1 8 a1 9 b2 10 b2 11 a1 12 b1 13 a1 14 a1 15 b1 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 a1 4 b2 5 b1 6 a1 7 b1 8 a1 9 b2 10 b2 11 a1 12 b1 13 a1 14 a1 15 b1 - - Time after variat. SCF: 32.0 - Time prior to 1st pass: 32.0 - Integral file = ./dft_mpw1k.aoints.0 + Time after variat. SCF: 13.9 + Time prior to 1st pass: 13.9 + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 54 Max. records in file = 11291 + Max. records in memory = 28 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 @@ -3801,145 +3816,151 @@ ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./dft_mpw1k.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 60217 + Max. records in memory = 7 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.42 9417520 - Stack Space remaining (MW): 13.11 13106278 + Heap Space remaining (MW): 14.46 14459701 + Stack Space remaining (MW): 16.38 16383078 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -40.0598382573 -5.32D+01 7.27D-06 4.46D-06 33.5 + d= 0,ls=0.0,diis 1 -40.0598382573 -5.32D+01 7.27D-06 4.46D-06 14.5 5.95D-06 4.22D-06 - d= 0,ls=0.0,diis 2 -40.0598395292 -1.27D-06 2.92D-06 6.92D-08 34.3 + d= 0,ls=0.0,diis 2 -40.0598395292 -1.27D-06 2.92D-06 6.92D-08 14.9 1.01D-06 2.74D-08 - d= 0,ls=0.0,diis 3 -40.0598395808 -5.15D-08 5.85D-07 6.08D-09 35.2 + d= 0,ls=0.0,diis 3 -40.0598395808 -5.15D-08 5.85D-07 6.08D-09 15.3 5.66D-07 9.29D-09 Total DFT energy = -40.059839580782 - One electron energy = -75.533107491055 - Coulomb energy = 28.871265600367 - Exchange-Corr. energy = -6.546194092834 - Nuclear repulsion energy = 13.148196402741 + One electron energy = -75.533107489199 + Coulomb energy = 28.871265599415 + Exchange-Corr. energy = -6.546194092718 + Nuclear repulsion energy = 13.148196401721 Numeric. integr. density = 9.000000261823 - Total iterative time = 3.2s + Total iterative time = 1.4s + - DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 2 Occ=1.000000D+00 E=-1.185612D+00 Symmetry=a1 - MO Center= 1.8D-15, -5.0D-16, -2.3D-01, r^2= 8.8D-01 + + Vector 1 Occ=1.000000D+00 E=-1.086900D+01 Symmetry=a1 + MO Center= 1.3D-17, -1.5D-17, 1.2D-01, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.416086 1 C s - + 1 -0.990883 1 C s + + Vector 2 Occ=1.000000D+00 E=-1.185612D+00 Symmetry=a1 + MO Center= -9.4D-17, 6.1D-17, -2.3D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.416086 1 C s + Vector 3 Occ=1.000000D+00 E=-8.740113D-01 Symmetry=a1 - MO Center= 4.2D-16, -2.6D-16, 9.8D-02, r^2= 1.2D+00 + MO Center= -7.7D-17, 2.7D-16, 9.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.235237 1 C pz 10 0.213644 1 C pz - 52 -0.185775 3 H s 37 -0.185775 2 H s + 37 -0.185775 2 H s 52 -0.185775 3 H s 2 0.179839 1 C s - + Vector 4 Occ=1.000000D+00 E=-8.179366D-01 Symmetry=b2 - MO Center= -1.6D-17, 1.2D-15, 3.0D-01, r^2= 1.1D+00 + MO Center= 8.8D-18, 1.5D-15, 3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.284559 1 C py 9 -0.276969 1 C py - 67 -0.217865 4 H s 82 0.217865 5 H s - + 6 0.284559 1 C py 9 0.276969 1 C py + 82 -0.217865 5 H s 67 0.217865 4 H s + Vector 5 Occ=1.000000D+00 E=-7.287197D-01 Symmetry=b1 - MO Center= -6.7D-16, 1.3D-16, -2.1D-01, r^2= 1.1D+00 + MO Center= -4.0D-15, 2.1D-19, -2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.374046 1 C px 5 -0.295081 1 C px - 37 0.225635 2 H s 52 -0.225635 3 H s + 52 -0.225635 3 H s 37 0.225635 2 H s 11 -0.169917 1 C px - + Vector 6 Occ=0.000000D+00 E=-2.057381D-01 Symmetry=a1 - MO Center= 4.3D-14, -1.2D-14, -9.0D-01, r^2= 3.3D+00 + MO Center= -4.6D-16, -1.4D-16, -9.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -2.229933 1 C s 53 0.947203 3 H s - 38 0.947203 2 H s 13 0.552534 1 C pz - 83 0.391556 5 H s 68 0.391556 4 H s + 4 -2.229933 1 C s 38 0.947203 2 H s + 53 0.947203 3 H s 13 0.552534 1 C pz + 68 0.391556 4 H s 83 0.391556 5 H s 2 -0.297896 1 C s 10 0.213715 1 C pz 23 0.176705 1 C dyy 20 0.157425 1 C dxx - + Vector 7 Occ=0.000000D+00 E=-1.706001D-01 Symmetry=b1 - MO Center= -3.4D-14, 1.2D-17, -6.9D-01, r^2= 2.6D+00 + MO Center= 1.1D-16, 9.3D-19, -6.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.405441 2 H s 53 -1.405441 3 H s - 11 0.726407 1 C px 37 0.364449 2 H s - 52 -0.364449 3 H s 8 0.246942 1 C px + 11 0.726407 1 C px 52 -0.364449 3 H s + 37 0.364449 2 H s 8 0.246942 1 C px 5 0.218848 1 C px - + Vector 8 Occ=0.000000D+00 E=-1.101095D-01 Symmetry=a1 - MO Center= 5.1D-15, 3.5D-14, 4.1D-01, r^2= 4.3D+00 + MO Center= 2.6D-15, 1.6D-14, 4.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 68 -1.483932 4 H s 83 -1.483932 5 H s 4 1.346739 1 C s 13 1.177976 1 C pz 53 0.597670 3 H s 38 0.597670 2 H s - 10 0.281957 1 C pz 37 0.222446 2 H s - 52 0.222446 3 H s 7 0.194392 1 C pz - + 10 0.281957 1 C pz 52 0.222446 3 H s + 37 0.222446 2 H s 7 0.194392 1 C pz + Vector 9 Occ=0.000000D+00 E=-8.655715D-02 Symmetry=b2 - MO Center= -1.8D-16, 1.6D-15, 7.5D-01, r^2= 4.1D+00 + MO Center= 5.2D-19, -2.6D-14, 7.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 -1.940193 4 H s 83 1.940193 5 H s - 12 1.651669 1 C py 82 0.391761 5 H s - 67 -0.391761 4 H s 9 0.283164 1 C py - 6 0.192962 1 C py - + 83 -1.940193 5 H s 68 1.940193 4 H s + 12 -1.651669 1 C py 82 -0.391761 5 H s + 67 0.391761 4 H s 9 -0.283164 1 C py + 6 -0.192962 1 C py + Vector 10 Occ=0.000000D+00 E=-1.072404D-02 Symmetry=b2 - MO Center= 5.8D-18, -9.2D-15, -3.2D-01, r^2= 3.6D+00 + MO Center= 1.5D-17, 9.6D-15, -3.2D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.554232 1 C py 67 -1.318683 4 H s - 82 1.318683 5 H s 24 0.356189 1 C dyz - 73 0.183903 4 H py 88 0.183903 5 H py - + 12 1.554232 1 C py 82 1.318683 5 H s + 67 -1.318683 4 H s 24 0.356189 1 C dyz + 88 0.183903 5 H py 73 0.183903 4 H py + Vector 11 Occ=0.000000D+00 E=-1.449233D-03 Symmetry=a1 - MO Center= 1.8D-14, -6.0D-15, 4.8D-01, r^2= 3.9D+00 + MO Center= 3.3D-16, 8.1D-16, 4.8D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 -1.528478 1 C pz 52 -1.146048 3 H s - 37 -1.146048 2 H s 67 0.674048 4 H s - 82 0.674048 5 H s 25 0.253304 1 C dzz - 10 -0.240617 1 C pz 23 -0.226351 1 C dyy - 4 0.212434 1 C s 53 0.208938 3 H s - + 13 1.528478 1 C pz 37 1.146048 2 H s + 52 1.146048 3 H s 67 -0.674048 4 H s + 82 -0.674048 5 H s 25 -0.253304 1 C dzz + 10 0.240617 1 C pz 23 0.226351 1 C dyy + 4 -0.212434 1 C s 53 -0.208938 3 H s + Vector 12 Occ=0.000000D+00 E= 1.687914D-02 Symmetry=b1 - MO Center= -4.0D-14, 2.1D-16, -2.2D-01, r^2= 4.3D+00 + MO Center= -2.2D-14, 3.6D-16, -2.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.186353 2 H s 53 -1.186353 3 H s - 37 -0.939435 2 H s 52 0.939435 3 H s - 11 -0.821447 1 C px 8 0.555018 1 C px - + 53 1.186353 3 H s 38 -1.186353 2 H s + 37 0.939435 2 H s 52 -0.939435 3 H s + 11 0.821447 1 C px 8 -0.555018 1 C px + Vector 13 Occ=0.000000D+00 E= 5.482367D-02 Symmetry=a1 - MO Center= 1.4D-14, -2.6D-15, 2.8D-02, r^2= 2.9D+00 + MO Center= 1.6D-14, 1.7D-15, 2.8D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -2.093821 1 C s 82 1.001527 5 H s - 67 1.001527 4 H s 13 -0.642940 1 C pz + 4 -2.093821 1 C s 67 1.001527 4 H s + 82 1.001527 5 H s 13 -0.642940 1 C pz 25 0.623891 1 C dzz 53 -0.437047 3 H s 38 -0.437047 2 H s 52 0.373339 3 H s 37 0.373339 2 H s 23 0.276033 1 C dyy - + Vector 14 Occ=0.000000D+00 E= 1.535906D-01 Symmetry=a1 - MO Center= -1.6D-15, -4.5D-15, -9.7D-01, r^2= 4.4D+00 + MO Center= -4.2D-14, -7.3D-15, -9.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 -8.754043 1 C s 13 2.136137 1 C pz @@ -3947,166 +3968,172 @@ File balance: exchanges= 0 moved= 0 time= 0.0 23 1.339102 1 C dyy 20 1.168532 1 C dxx 3 0.983358 1 C s 25 0.722266 1 C dzz 83 0.650981 5 H s 68 0.650981 4 H s - + Vector 15 Occ=0.000000D+00 E= 1.809124D-01 Symmetry=b1 - MO Center= -2.7D-14, -7.9D-16, -5.9D-01, r^2= 4.7D+00 + MO Center= 4.0D-14, 7.0D-18, -5.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.987835 3 H s 38 -2.987835 2 H s - 11 -2.057662 1 C px 8 0.913627 1 C px - 22 0.593960 1 C dxz 31 -0.359773 1 C fxzz - 37 0.313445 2 H s 52 -0.313445 3 H s - 59 0.274276 3 H pz 44 -0.274276 2 H pz - + 53 -2.987835 3 H s 38 2.987835 2 H s + 11 2.057662 1 C px 8 -0.913627 1 C px + 22 -0.593960 1 C dxz 31 0.359773 1 C fxzz + 37 -0.313445 2 H s 52 0.313445 3 H s + 59 -0.274276 3 H pz 44 0.274276 2 H pz + Vector 16 Occ=0.000000D+00 E= 2.314533D-01 Symmetry=a1 - MO Center= 1.4D-14, -4.9D-13, 7.0D-01, r^2= 4.7D+00 + MO Center= 4.1D-16, -5.4D-16, 7.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 -5.895390 1 C s 83 2.565164 5 H s 68 2.565164 4 H s 13 -2.283160 1 C pz 25 1.223695 1 C dzz 20 1.157809 1 C dxx - 3 0.675718 1 C s 38 -0.605379 2 H s - 53 -0.605379 3 H s 88 0.508696 5 H py - + 3 0.675718 1 C s 53 -0.605379 3 H s + 38 -0.605379 2 H s 73 -0.508696 4 H py + Vector 17 Occ=0.000000D+00 E= 2.505894D-01 Symmetry=b2 - MO Center= -4.8D-18, 5.0D-13, 6.6D-01, r^2= 4.5D+00 + MO Center= 9.8D-16, -6.8D-15, 6.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -3.317911 1 C py 68 2.934678 4 H s - 83 -2.934678 5 H s 24 -1.224127 1 C dyz - 73 -0.540932 4 H py 88 -0.540932 5 H py - 67 0.482933 4 H s 82 -0.482933 5 H s - 74 -0.329752 4 H pz 89 0.329752 5 H pz - + 12 3.317911 1 C py 83 2.934678 5 H s + 68 -2.934678 4 H s 24 1.224127 1 C dyz + 88 0.540932 5 H py 73 0.540932 4 H py + 82 0.482933 5 H s 67 -0.482933 4 H s + 89 -0.329752 5 H pz 74 0.329752 4 H pz + Vector 18 Occ=0.000000D+00 E= 2.567068D-01 Symmetry=a2 - MO Center= -2.8D-18, 5.9D-16, 1.0D-01, r^2= 1.8D+00 + MO Center= 4.5D-17, 3.7D-15, 1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.813261 1 C dxy 87 -0.322122 5 H px - 72 0.322122 4 H px 43 -0.291390 2 H py + 21 0.813261 1 C dxy 72 0.322122 4 H px + 87 -0.322122 5 H px 43 -0.291390 2 H py 58 0.291390 3 H py - + Vector 19 Occ=0.000000D+00 E= 4.673690D-01 Symmetry=a1 - MO Center= 1.3D-14, 1.1D-14, -3.6D-01, r^2= 2.5D+00 + MO Center= 5.2D-15, 2.5D-15, -3.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.414368 1 C s 82 1.278032 5 H s - 67 1.278032 4 H s 37 1.222338 2 H s + 4 -5.414368 1 C s 67 1.278032 4 H s + 82 1.278032 5 H s 37 1.222338 2 H s 52 1.222338 3 H s 20 1.072707 1 C dxx 68 0.562126 4 H s 83 0.562126 5 H s 13 0.453305 1 C pz 57 0.409827 3 H px - + Vector 20 Occ=0.000000D+00 E= 5.486959D-01 Symmetry=b2 - MO Center= 1.1D-17, -4.9D-15, -1.6D-01, r^2= 2.6D+00 + MO Center= 3.5D-15, 2.4D-15, -1.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -1.339937 1 C py 82 -1.031854 5 H s - 67 1.031854 4 H s 43 0.644781 2 H py - 58 0.644781 3 H py 9 -0.493065 1 C py - 24 -0.464078 1 C dyz 68 0.427862 4 H s - 83 -0.427862 5 H s 89 -0.412913 5 H pz - - + 67 1.031854 4 H s 58 0.644781 3 H py + 43 0.644781 2 H py 9 -0.493065 1 C py + 24 -0.464078 1 C dyz 83 -0.427862 5 H s + 68 0.427862 4 H s 74 0.412913 4 H pz + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + + Vector 1 Occ=1.000000D+00 E=-1.085599D+01 Symmetry=a1 + MO Center= -1.4D-20, -1.4D-19, 1.2D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.991978 1 C s + Vector 2 Occ=1.000000D+00 E=-1.122463D+00 Symmetry=a1 - MO Center= 2.9D-16, -3.5D-16, -2.0D-01, r^2= 9.1D-01 + MO Center= 1.8D-16, 1.7D-17, -2.0D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.408048 1 C s - + 2 0.408048 1 C s + Vector 3 Occ=1.000000D+00 E=-8.540501D-01 Symmetry=a1 - MO Center= 4.2D-16, -4.7D-15, 7.8D-02, r^2= 1.2D+00 + MO Center= -6.6D-17, 4.3D-16, 7.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.238090 1 C pz 10 -0.212366 1 C pz - 52 0.181402 3 H s 37 0.181402 2 H s - 67 -0.155162 4 H s 82 -0.155162 5 H s - 2 -0.152706 1 C s - + 7 0.238090 1 C pz 10 0.212366 1 C pz + 52 -0.181402 3 H s 37 -0.181402 2 H s + 67 0.155162 4 H s 82 0.155162 5 H s + 2 0.152706 1 C s + Vector 4 Occ=1.000000D+00 E=-8.089541D-01 Symmetry=b2 - MO Center= 6.3D-17, 5.6D-15, 3.1D-01, r^2= 1.1D+00 + MO Center= 2.2D-17, 4.3D-16, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.280462 1 C py 9 0.245306 1 C py - 82 -0.239023 5 H s 67 0.239023 4 H s - + 6 -0.280462 1 C py 9 -0.245306 1 C py + 82 0.239023 5 H s 67 -0.239023 4 H s + Vector 5 Occ=0.000000D+00 E=-4.576770D-01 Symmetry=b1 - MO Center= 1.3D-15, -1.2D-16, -2.7D-01, r^2= 1.4D+00 + MO Center= -2.3D-16, -2.4D-17, -2.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -0.275543 1 C px 5 -0.253376 1 C px - 52 -0.250831 3 H s 37 0.250831 2 H s - 11 -0.229760 1 C px 53 -0.181525 3 H s - 38 0.181525 2 H s - + 8 0.275543 1 C px 5 0.253376 1 C px + 52 0.250831 3 H s 37 -0.250831 2 H s + 11 0.229760 1 C px 53 0.181525 3 H s + 38 -0.181525 2 H s + Vector 6 Occ=0.000000D+00 E=-1.892534D-01 Symmetry=a1 - MO Center= -4.1D-14, 5.3D-16, -9.4D-01, r^2= 3.5D+00 + MO Center= 1.2D-16, -4.9D-16, -9.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.400798 1 C s 38 -0.999173 2 H s - 53 -0.999173 3 H s 13 -0.575403 1 C pz - 68 -0.426108 4 H s 83 -0.426108 5 H s - 2 0.290077 1 C s 10 -0.197436 1 C pz - 20 -0.191245 1 C dxx 23 -0.175026 1 C dyy - + 4 -2.400798 1 C s 53 0.999173 3 H s + 38 0.999173 2 H s 13 0.575403 1 C pz + 83 0.426108 5 H s 68 0.426108 4 H s + 2 -0.290077 1 C s 10 0.197436 1 C pz + 20 0.191245 1 C dxx 23 0.175026 1 C dyy + Vector 7 Occ=0.000000D+00 E=-1.143440D-01 Symmetry=b1 - MO Center= 2.9D-14, 7.1D-16, -6.4D-01, r^2= 3.0D+00 + MO Center= -1.8D-14, 5.0D-17, -6.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.687398 3 H s 38 -1.687398 2 H s - 11 -0.942361 1 C px 52 0.296938 3 H s - 37 -0.296938 2 H s 5 -0.208685 1 C px - + 38 1.687398 2 H s 53 -1.687398 3 H s + 11 0.942361 1 C px 52 -0.296938 3 H s + 37 0.296938 2 H s 5 0.208685 1 C px + Vector 8 Occ=0.000000D+00 E=-1.047903D-01 Symmetry=a1 - MO Center= -3.4D-15, -1.4D-15, 4.1D-01, r^2= 4.4D+00 + MO Center= 2.8D-14, 1.7D-14, 4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 -1.508833 5 H s 68 -1.508833 4 H s + 68 -1.508833 4 H s 83 -1.508833 5 H s 4 1.342235 1 C s 13 1.205221 1 C pz - 38 0.613560 2 H s 53 0.613560 3 H s - 10 0.279413 1 C pz 37 0.226615 2 H s - 52 0.226615 3 H s 7 0.192767 1 C pz - + 53 0.613560 3 H s 38 0.613560 2 H s + 10 0.279413 1 C pz 52 0.226615 3 H s + 37 0.226615 2 H s 7 0.192767 1 C pz + Vector 9 Occ=0.000000D+00 E=-8.255936D-02 Symmetry=b2 - MO Center= -2.4D-18, -3.6D-15, 7.7D-01, r^2= 4.1D+00 + MO Center= -8.1D-17, 8.2D-15, 7.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 1.968610 5 H s 68 -1.968610 4 H s - 12 1.644042 1 C py 82 0.347808 5 H s - 67 -0.347808 4 H s 9 0.268436 1 C py + 68 -1.968610 4 H s 83 1.968610 5 H s + 12 1.644042 1 C py 67 -0.347808 4 H s + 82 0.347808 5 H s 9 0.268436 1 C py 6 0.199006 1 C py - + Vector 10 Occ=0.000000D+00 E=-4.528253D-03 Symmetry=b2 - MO Center= -5.8D-18, 4.1D-15, -3.3D-01, r^2= 3.5D+00 + MO Center= -1.1D-17, -2.4D-15, -3.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.594275 1 C py 67 1.327616 4 H s - 82 -1.327616 5 H s 24 -0.343049 1 C dyz - 73 -0.181855 4 H py 88 -0.181855 5 H py - + 12 1.594275 1 C py 67 -1.327616 4 H s + 82 1.327616 5 H s 24 0.343049 1 C dyz + 73 0.181855 4 H py 88 0.181855 5 H py + Vector 11 Occ=0.000000D+00 E= 1.826697D-03 Symmetry=a1 - MO Center= 6.4D-15, -5.1D-16, 5.9D-01, r^2= 3.7D+00 + MO Center= -1.3D-15, 1.1D-14, 5.9D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 1.605367 1 C pz 52 1.143573 3 H s - 37 1.143573 2 H s 67 -0.728249 4 H s - 82 -0.728249 5 H s 25 -0.282960 1 C dzz + 37 1.143573 2 H s 82 -0.728249 5 H s + 67 -0.728249 4 H s 25 -0.282960 1 C dzz 4 -0.252984 1 C s 10 0.245498 1 C pz - 23 0.243088 1 C dyy 83 0.172840 5 H s - + 23 0.243088 1 C dyy 68 0.172840 4 H s + Vector 12 Occ=0.000000D+00 E= 4.741878D-02 Symmetry=b1 - MO Center= 5.5D-15, -1.5D-19, -3.0D-01, r^2= 4.3D+00 + MO Center= -1.8D-14, -4.5D-16, -3.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 53 -1.276269 3 H s 38 1.276269 2 H s - 37 -1.017877 2 H s 52 1.017877 3 H s + 52 1.017877 3 H s 37 -1.017877 2 H s 11 -0.767126 1 C px 8 0.604461 1 C px 26 -0.153616 1 C fxxx 29 -0.150397 1 C fxyy - + Vector 13 Occ=0.000000D+00 E= 8.503774D-02 Symmetry=a1 - MO Center= 1.3D-15, -5.8D-16, -5.2D-02, r^2= 3.0D+00 + MO Center= 1.0D-14, -4.8D-15, -5.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 -2.250745 1 C s 82 1.026377 5 H s @@ -4114,65 +4141,65 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 0.620346 1 C dzz 53 -0.522018 3 H s 38 -0.522018 2 H s 52 0.466743 3 H s 37 0.466743 2 H s 83 0.283669 5 H s - + Vector 14 Occ=0.000000D+00 E= 1.724265D-01 Symmetry=a1 - MO Center= -9.0D-16, -3.7D-16, -9.5D-01, r^2= 4.3D+00 + MO Center= 1.1D-13, 6.7D-14, -9.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 -9.087158 1 C s 13 2.117361 1 C pz - 38 2.042310 2 H s 53 2.042310 3 H s + 53 2.042310 3 H s 38 2.042310 2 H s 23 1.391987 1 C dyy 20 1.243405 1 C dxx 3 1.017086 1 C s 25 0.763987 1 C dzz - 83 0.665749 5 H s 68 0.665749 4 H s - + 68 0.665749 4 H s 83 0.665749 5 H s + Vector 15 Occ=0.000000D+00 E= 2.239864D-01 Symmetry=b1 - MO Center= -4.6D-16, 1.6D-18, -4.9D-01, r^2= 4.3D+00 + MO Center= -1.1D-13, -1.9D-19, -4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 2.826081 3 H s 38 -2.826081 2 H s + 38 -2.826081 2 H s 53 2.826081 3 H s 11 -2.041702 1 C px 8 0.988201 1 C px 22 0.681774 1 C dxz 31 -0.384203 1 C fxzz 44 -0.323088 2 H pz 59 0.323088 3 H pz - 37 0.253960 2 H s 52 -0.253960 3 H s - + 52 -0.253960 3 H s 37 0.253960 2 H s + Vector 16 Occ=0.000000D+00 E= 2.382204D-01 Symmetry=a1 - MO Center= -1.9D-15, -8.8D-14, 7.1D-01, r^2= 4.6D+00 + MO Center= 4.9D-15, -1.1D-14, 7.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.879975 1 C s 83 2.546020 5 H s - 68 2.546020 4 H s 13 -2.245172 1 C pz - 25 1.243407 1 C dzz 20 1.154325 1 C dxx - 3 0.684013 1 C s 38 -0.572011 2 H s - 53 -0.572011 3 H s 88 0.515190 5 H py - + 4 5.879975 1 C s 83 -2.546020 5 H s + 68 -2.546020 4 H s 13 2.245172 1 C pz + 25 -1.243407 1 C dzz 20 -1.154325 1 C dxx + 3 -0.684013 1 C s 53 0.572011 3 H s + 38 0.572011 2 H s 88 -0.515190 5 H py + Vector 17 Occ=0.000000D+00 E= 2.551333D-01 Symmetry=b2 - MO Center= 9.9D-18, 9.8D-14, 6.4D-01, r^2= 4.4D+00 + MO Center= -7.1D-16, -6.5D-14, 6.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -3.325120 1 C py 68 2.923455 4 H s - 83 -2.923455 5 H s 24 -1.232928 1 C dyz - 73 -0.550579 4 H py 88 -0.550579 5 H py - 67 0.507563 4 H s 82 -0.507563 5 H s - 74 -0.336519 4 H pz 89 0.336519 5 H pz - + 12 -3.325120 1 C py 83 -2.923455 5 H s + 68 2.923455 4 H s 24 -1.232928 1 C dyz + 88 -0.550579 5 H py 73 -0.550579 4 H py + 82 -0.507563 5 H s 67 0.507563 4 H s + 89 0.336519 5 H pz 74 -0.336519 4 H pz + Vector 18 Occ=0.000000D+00 E= 2.896007D-01 Symmetry=a2 - MO Center= -6.4D-16, -9.0D-16, 1.5D-01, r^2= 1.9D+00 + MO Center= 1.1D-15, -2.2D-15, 1.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -0.722227 1 C dxy 87 0.373979 5 H px - 72 -0.373979 4 H px 43 0.283446 2 H py - 58 -0.283446 3 H py - + 21 0.722227 1 C dxy 87 -0.373979 5 H px + 72 0.373979 4 H px 58 0.283446 3 H py + 43 -0.283446 2 H py + Vector 19 Occ=0.000000D+00 E= 5.007824D-01 Symmetry=a1 - MO Center= 5.5D-16, -6.9D-16, -4.1D-01, r^2= 2.4D+00 + MO Center= -1.9D-15, -6.2D-16, -4.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 4.907264 1 C s 82 -1.204282 5 H s - 67 -1.204282 4 H s 52 -1.179869 3 H s - 37 -1.179869 2 H s 20 -0.994406 1 C dxx - 83 -0.551481 5 H s 68 -0.551481 4 H s - 57 -0.437628 3 H px 42 0.437628 2 H px - + 4 -4.907264 1 C s 82 1.204282 5 H s + 67 1.204282 4 H s 52 1.179869 3 H s + 37 1.179869 2 H s 20 0.994406 1 C dxx + 83 0.551481 5 H s 68 0.551481 4 H s + 42 -0.437628 2 H px 57 0.437628 3 H px + alpha - beta orbital overlaps ----------------------------- @@ -4231,7 +4258,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Expectation value of S2: -------------------------- = 0.7538 (Exact = 0.7500) - + center of mass -------------- @@ -4239,30 +4266,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 15.902789483426 0.000000000000 0.000000000000 - 0.000000000000 11.544274733147 0.000000000000 - 0.000000000000 0.000000000000 8.767164003867 - + 15.902789487063 0.000000000000 0.000000000000 + 0.000000000000 11.544274735101 0.000000000000 + 0.000000000000 0.000000000000 8.767164004518 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -4.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.565546 -0.144259 -0.578086 0.156799 - + 2 2 0 0 -4.362271 -4.393588 -2.155893 2.187210 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -3.711391 -5.340654 -4.882621 6.511884 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -2.302495 -6.268990 -5.147720 9.114215 - - Parallel integral file used 75 records with 0 large values + + Parallel integral file used 77 records with 0 large values Line search: step= 1.00 grad=-5.9D-06 hess= 2.1D-06 energy= -40.059840 mode=accept @@ -4271,13 +4298,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 3 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.00000000 0.00000000 0.11664677 @@ -4285,55 +4312,56 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 H 1.0000 0.55339009 0.00000000 -0.92485263 4 H 1.0000 0.00000000 0.95485954 0.61639965 5 H 1.0000 0.00000000 -0.95485954 0.61639965 - + Atomic Mass ----------- - + C 12.000000 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 13.1481964027 + + Effective nuclear repulsion energy (a.u.) 13.1481964017 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.1567993384 - + 0.0000000000 0.0000000000 0.1567993395 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 3 - + Symmetry unique atoms - + 1 2 4 - + + NWChem DFT Module ----------------- - - + + ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) - - + + The DFT is already converged Total DFT energy = -40.059839580782 - - + + NWChem DFT Gradient Module -------------------------- - - + + ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) - - + + charge = 1.00 wavefunction = open shell @@ -4350,18 +4378,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 H 1.045756 0.000000 -1.747718 0.000092 0.000000 -0.000153 4 H 0.000000 1.804423 1.164826 0.000000 -0.000173 0.000054 5 H 0.000000 -1.804423 1.164826 0.000000 0.000173 0.000054 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 2.19 | + | CPU | 0.00 | 0.82 | ---------------------------------------- - | WALL | 0.01 | 2.20 | + | WALL | 0.00 | 0.83 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -40.05983958 -3.8D-06 0.00018 0.00010 0.00168 0.00269 41.4 +@ 3 -40.05983958 -3.8D-06 0.00018 0.00010 0.00168 0.00269 17.4 ok ok @@ -4370,7 +4398,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.17939 0.00018 @@ -4383,16 +4411,17 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 Bend 3 1 4 114.17292 0.00003 9 Bend 3 1 5 114.17292 0.00003 10 Bend 4 1 5 124.74682 -0.00008 - + + NWChem DFT Module ----------------- - - + + ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4410,7 +4439,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- MPW1K Method XC Functional @@ -4418,7 +4447,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 mPW91 Exchange Functional 0.572 Perdew 1991 Correlation Functional 1.000 non-local Perdew 1991 LDA Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: medium @@ -4431,7 +4460,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 139 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4446,7 +4475,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4454,195 +4483,198 @@ File balance: exchanges= 0 moved= 0 time= 0.0 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 1.77D+01 - maxproc 2 n = 95 - proc grid 1 X 2 Loading old vectors from job with title : ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) - + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 a1 4 b2 5 b1 6 a1 7 b1 8 a1 9 b2 10 b2 11 a1 12 b1 13 a1 14 a1 15 b1 - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 a1 4 b2 5 b1 6 a1 7 b1 8 a1 9 b2 10 b2 11 a1 12 b1 13 a1 14 a1 15 b1 - - Time after variat. SCF: 38.5 - Time prior to 1st pass: 38.5 - Integral file = ./dft_mpw1k.aoints.0 + Time after variat. SCF: 16.7 + Time prior to 1st pass: 16.7 + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 54 Max. records in file = 11291 + Max. records in memory = 28 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 #quartets = 7.330D+04 #integrals = 3.247D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 1 moved= 3 time= 0.0 +File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./dft_mpw1k.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpw1k.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 60217 + Max. records in memory = 7 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 9.42 9417520 - Stack Space remaining (MW): 13.11 13106278 + Heap Space remaining (MW): 14.46 14459701 + Stack Space remaining (MW): 16.38 16383078 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -40.0598398251 -5.32D+01 2.38D-06 6.57D-07 40.0 + d= 0,ls=0.0,diis 1 -40.0598398251 -5.32D+01 2.38D-06 6.57D-07 17.3 2.21D-06 6.64D-07 - d= 0,ls=0.0,diis 2 -40.0598399812 -1.56D-07 8.01D-07 7.13D-09 40.9 + d= 0,ls=0.0,diis 2 -40.0598399812 -1.56D-07 8.01D-07 7.13D-09 17.7 5.13D-07 5.96D-09 - Total DFT energy = -40.059839981232 - One electron energy = -75.534562921478 - Coulomb energy = 28.871821040760 - Exchange-Corr. energy = -6.546272622091 - Nuclear repulsion energy = 13.149174521576 + Total DFT energy = -40.059839981233 + One electron energy = -75.534562919957 + Coulomb energy = 28.871821040034 + Exchange-Corr. energy = -6.546272621997 + Nuclear repulsion energy = 13.149174520687 Numeric. integr. density = 9.000000248178 - Total iterative time = 2.3s + Total iterative time = 1.0s + - DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + + Vector 1 Occ=1.000000D+00 E=-1.086902D+01 Symmetry=a1 + MO Center= -8.5D-21, -1.4D-20, 1.2D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.990882 1 C s + Vector 2 Occ=1.000000D+00 E=-1.185776D+00 Symmetry=a1 - MO Center= -6.7D-17, -1.4D-15, -2.3D-01, r^2= 8.7D-01 + MO Center= -4.1D-18, -1.5D-16, -2.3D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -0.415998 1 C s - + Vector 3 Occ=1.000000D+00 E=-8.739206D-01 Symmetry=a1 - MO Center= 5.4D-16, 2.8D-15, 9.8D-02, r^2= 1.2D+00 + MO Center= 1.6D-16, -1.7D-15, 9.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.235198 1 C pz 10 0.213623 1 C pz 52 -0.185729 3 H s 37 -0.185729 2 H s 2 0.180105 1 C s - + Vector 4 Occ=1.000000D+00 E=-8.180562D-01 Symmetry=b2 - MO Center= -1.0D-17, -4.8D-16, 3.0D-01, r^2= 1.1D+00 + MO Center= -2.8D-18, 6.7D-16, 3.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.284531 1 C py 9 0.276941 1 C py - 67 0.217831 4 H s 82 -0.217831 5 H s - + 6 -0.284531 1 C py 9 -0.276941 1 C py + 82 0.217831 5 H s 67 -0.217831 4 H s + Vector 5 Occ=1.000000D+00 E=-7.287314D-01 Symmetry=b1 - MO Center= -6.1D-16, 5.9D-17, -2.1D-01, r^2= 1.1D+00 + MO Center= 7.2D-16, 4.3D-18, -2.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.374111 1 C px 5 -0.295152 1 C px - 37 0.225576 2 H s 52 -0.225576 3 H s + 52 -0.225576 3 H s 37 0.225576 2 H s 11 -0.169931 1 C px - + Vector 6 Occ=0.000000D+00 E=-2.056764D-01 Symmetry=a1 - MO Center= 1.5D-13, -3.7D-14, -9.0D-01, r^2= 3.3D+00 + MO Center= 6.7D-16, 6.1D-17, -9.0D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.231312 1 C s 53 -0.947476 3 H s 38 -0.947476 2 H s 13 -0.552621 1 C pz - 83 -0.392155 5 H s 68 -0.392155 4 H s + 68 -0.392155 4 H s 83 -0.392155 5 H s 2 0.297886 1 C s 10 -0.213690 1 C pz 23 -0.176851 1 C dyy 20 -0.157533 1 C dxx - + Vector 7 Occ=0.000000D+00 E=-1.704367D-01 Symmetry=b1 - MO Center= -1.5D-13, 1.8D-18, -6.9D-01, r^2= 2.6D+00 + MO Center= -4.4D-16, -2.1D-19, -6.9D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.407363 2 H s 53 -1.407363 3 H s - 11 0.726794 1 C px 37 0.364447 2 H s - 52 -0.364447 3 H s 8 0.246901 1 C px - 5 0.218781 1 C px - + 38 -1.407363 2 H s 53 1.407363 3 H s + 11 -0.726794 1 C px 37 -0.364447 2 H s + 52 0.364447 3 H s 8 -0.246901 1 C px + 5 -0.218781 1 C px + Vector 8 Occ=0.000000D+00 E=-1.102347D-01 Symmetry=a1 - MO Center= 1.2D-16, 4.8D-16, 4.1D-01, r^2= 4.3D+00 + MO Center= -1.5D-16, 5.4D-16, 4.1D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 1.482112 4 H s 83 1.482112 5 H s + 83 1.482112 5 H s 68 1.482112 4 H s 4 -1.343744 1 C s 13 -1.177522 1 C pz 38 -0.597970 2 H s 53 -0.597970 3 H s 10 -0.282066 1 C pz 37 -0.222689 2 H s 52 -0.222689 3 H s 7 -0.194457 1 C pz - + Vector 9 Occ=0.000000D+00 E=-8.654421D-02 Symmetry=b2 - MO Center= 9.5D-19, 3.8D-14, 7.5D-01, r^2= 4.1D+00 + MO Center= 1.8D-17, -1.1D-14, 7.5D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 68 1.940777 4 H s 83 -1.940777 5 H s - 12 -1.651390 1 C py 67 0.390691 4 H s - 82 -0.390691 5 H s 9 -0.283210 1 C py - 6 -0.193087 1 C py - + 83 1.940777 5 H s 68 -1.940777 4 H s + 12 1.651390 1 C py 67 -0.390691 4 H s + 82 0.390691 5 H s 9 0.283210 1 C py + 6 0.193087 1 C py + Vector 10 Occ=0.000000D+00 E=-1.066085D-02 Symmetry=b2 - MO Center= 4.4D-16, -6.7D-15, -3.2D-01, r^2= 3.5D+00 + MO Center= -1.4D-17, -1.8D-14, -3.2D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 -1.557329 1 C py 67 1.319124 4 H s 82 -1.319124 5 H s 24 -0.355550 1 C dyz 73 -0.184160 4 H py 88 -0.184160 5 H py - + Vector 11 Occ=0.000000D+00 E=-1.517386D-03 Symmetry=a1 - MO Center= 6.0D-16, -4.4D-15, 4.9D-01, r^2= 3.9D+00 + MO Center= -8.3D-15, 2.2D-14, 4.9D-01, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.527227 1 C pz 52 1.144716 3 H s - 37 1.144716 2 H s 67 -0.675692 4 H s - 82 -0.675692 5 H s 25 -0.254360 1 C dzz + 13 1.527227 1 C pz 37 1.144716 2 H s + 52 1.144716 3 H s 82 -0.675692 5 H s + 67 -0.675692 4 H s 25 -0.254360 1 C dzz 10 0.240573 1 C pz 23 0.226044 1 C dyy 4 -0.211333 1 C s 38 -0.208871 2 H s - + Vector 12 Occ=0.000000D+00 E= 1.688495D-02 Symmetry=b1 - MO Center= 4.4D-15, 5.4D-20, -2.2D-01, r^2= 4.3D+00 + MO Center= 3.5D-14, -1.9D-16, -2.2D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 -1.185705 3 H s 38 1.185705 2 H s - 37 -0.939535 2 H s 52 0.939535 3 H s - 11 -0.822175 1 C px 8 0.554980 1 C px - + 38 -1.185705 2 H s 53 1.185705 3 H s + 52 -0.939535 3 H s 37 0.939535 2 H s + 11 0.822175 1 C px 8 -0.554980 1 C px + Vector 13 Occ=0.000000D+00 E= 5.482402D-02 Symmetry=a1 - MO Center= 5.4D-16, 2.0D-15, 2.6D-02, r^2= 2.9D+00 + MO Center= -2.9D-14, -3.9D-15, 2.6D-02, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -2.094012 1 C s 67 1.000139 4 H s - 82 1.000139 5 H s 13 -0.634762 1 C pz - 25 0.623378 1 C dzz 53 -0.435090 3 H s - 38 -0.435090 2 H s 37 0.376519 2 H s - 52 0.376519 3 H s 23 0.276510 1 C dyy - + 4 2.094012 1 C s 82 -1.000139 5 H s + 67 -1.000139 4 H s 13 0.634762 1 C pz + 25 -0.623378 1 C dzz 38 0.435090 2 H s + 53 0.435090 3 H s 37 -0.376519 2 H s + 52 -0.376519 3 H s 23 -0.276510 1 C dyy + Vector 14 Occ=0.000000D+00 E= 1.536131D-01 Symmetry=a1 - MO Center= 1.9D-13, 4.3D-14, -9.7D-01, r^2= 4.4D+00 + MO Center= 1.4D-13, 4.0D-14, -9.7D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 -8.755204 1 C s 13 2.139117 1 C pz @@ -4650,233 +4682,239 @@ File balance: exchanges= 1 moved= 3 time= 0.0 23 1.338800 1 C dyy 20 1.168334 1 C dxx 3 0.983016 1 C s 25 0.721495 1 C dzz 68 0.650277 4 H s 83 0.650277 5 H s - + Vector 15 Occ=0.000000D+00 E= 1.809964D-01 Symmetry=b1 - MO Center= -1.8D-13, 2.5D-16, -5.9D-01, r^2= 4.7D+00 + MO Center= -1.3D-13, -2.5D-18, -5.9D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -2.989821 2 H s 53 2.989821 3 H s - 11 -2.057696 1 C px 8 0.913127 1 C px - 22 0.594610 1 C dxz 31 -0.359784 1 C fxzz - 52 -0.313045 3 H s 37 0.313045 2 H s - 44 -0.274577 2 H pz 59 0.274577 3 H pz - + 38 2.989821 2 H s 53 -2.989821 3 H s + 11 2.057696 1 C px 8 -0.913127 1 C px + 22 -0.594610 1 C dxz 31 0.359784 1 C fxzz + 52 0.313045 3 H s 37 -0.313045 2 H s + 44 0.274577 2 H pz 59 -0.274577 3 H pz + Vector 16 Occ=0.000000D+00 E= 2.312906D-01 Symmetry=a1 - MO Center= 1.3D-15, 4.0D-16, 7.0D-01, r^2= 4.7D+00 + MO Center= -2.3D-15, -3.5D-14, 7.0D-01, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.895224 1 C s 83 2.564310 5 H s - 68 2.564310 4 H s 13 -2.280591 1 C pz - 25 1.225284 1 C dzz 20 1.157828 1 C dxx - 3 0.676208 1 C s 38 -0.605063 2 H s - 53 -0.605063 3 H s 88 0.508615 5 H py - + 4 5.895224 1 C s 83 -2.564310 5 H s + 68 -2.564310 4 H s 13 2.280591 1 C pz + 25 -1.225284 1 C dzz 20 -1.157828 1 C dxx + 3 -0.676208 1 C s 38 0.605063 2 H s + 53 0.605063 3 H s 88 -0.508615 5 H py + Vector 17 Occ=0.000000D+00 E= 2.505769D-01 Symmetry=b2 - MO Center= 1.4D-17, -4.2D-14, 6.6D-01, r^2= 4.5D+00 + MO Center= -7.6D-19, 1.6D-14, 6.6D-01, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -3.320124 1 C py 83 -2.935177 5 H s - 68 2.935177 4 H s 24 -1.221848 1 C dyz - 88 -0.541173 5 H py 73 -0.541173 4 H py - 82 -0.482584 5 H s 67 0.482584 4 H s - 89 0.329104 5 H pz 74 -0.329104 4 H pz - + 12 3.320124 1 C py 68 -2.935177 4 H s + 83 2.935177 5 H s 24 1.221848 1 C dyz + 73 0.541173 4 H py 88 0.541173 5 H py + 82 0.482584 5 H s 67 -0.482584 4 H s + 74 0.329104 4 H pz 89 -0.329104 5 H pz + Vector 18 Occ=0.000000D+00 E= 2.566070D-01 Symmetry=a2 - MO Center= -3.2D-17, -4.0D-16, 1.0D-01, r^2= 1.8D+00 + MO Center= -5.3D-17, -2.9D-17, 1.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.812472 1 C dxy 72 0.322451 4 H px 87 -0.322451 5 H px 43 -0.291363 2 H py 58 0.291363 3 H py - + Vector 19 Occ=0.000000D+00 E= 4.675640D-01 Symmetry=a1 - MO Center= 5.9D-15, -1.8D-15, -3.6D-01, r^2= 2.5D+00 + MO Center= -1.2D-15, 2.6D-15, -3.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -5.413759 1 C s 67 1.277812 4 H s - 82 1.277812 5 H s 37 1.223007 2 H s - 52 1.223007 3 H s 20 1.073316 1 C dxx - 68 0.561499 4 H s 83 0.561499 5 H s - 13 0.455221 1 C pz 57 0.409828 3 H px - + 4 5.413759 1 C s 67 -1.277812 4 H s + 82 -1.277812 5 H s 37 -1.223007 2 H s + 52 -1.223007 3 H s 20 -1.073316 1 C dxx + 68 -0.561499 4 H s 83 -0.561499 5 H s + 13 -0.455221 1 C pz 42 0.409828 2 H px + Vector 20 Occ=0.000000D+00 E= 5.489333D-01 Symmetry=b2 - MO Center= -4.9D-17, 1.3D-15, -1.6D-01, r^2= 2.6D+00 + MO Center= -9.9D-18, -5.1D-16, -1.6D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.335131 1 C py 67 1.028730 4 H s - 82 -1.028730 5 H s 43 0.644194 2 H py + 12 -1.335131 1 C py 82 -1.028730 5 H s + 67 1.028730 4 H s 43 0.644194 2 H py 58 0.644194 3 H py 9 -0.493798 1 C py - 24 -0.461461 1 C dyz 68 0.426415 4 H s - 83 -0.426415 5 H s 74 0.414430 4 H pz - - + 24 -0.461461 1 C dyz 83 -0.426415 5 H s + 68 0.426415 4 H s 74 0.414430 4 H pz + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + + Vector 1 Occ=1.000000D+00 E=-1.085601D+01 Symmetry=a1 + MO Center= -6.0D-18, 5.6D-17, 1.2D-01, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.991978 1 C s + Vector 2 Occ=1.000000D+00 E=-1.122614D+00 Symmetry=a1 - MO Center= -1.6D-18, 4.2D-18, -2.0D-01, r^2= 9.1D-01 + MO Center= 2.6D-16, -2.8D-16, -2.0D-01, r^2= 9.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.407930 1 C s - + Vector 3 Occ=1.000000D+00 E=-8.539680D-01 Symmetry=a1 - MO Center= -6.5D-18, -2.6D-17, 7.9D-02, r^2= 1.2D+00 + MO Center= -1.1D-17, -5.0D-18, 7.9D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.238033 1 C pz 10 -0.212308 1 C pz - 37 0.181363 2 H s 52 0.181363 3 H s - 67 -0.155243 4 H s 82 -0.155243 5 H s - 2 -0.153036 1 C s - + 7 0.238033 1 C pz 10 0.212308 1 C pz + 37 -0.181363 2 H s 52 -0.181363 3 H s + 67 0.155243 4 H s 82 0.155243 5 H s + 2 0.153036 1 C s + Vector 4 Occ=1.000000D+00 E=-8.090735D-01 Symmetry=b2 - MO Center= 1.0D-19, -3.7D-17, 3.1D-01, r^2= 1.1D+00 + MO Center= 3.5D-18, 1.4D-15, 3.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.280430 1 C py 9 0.245281 1 C py - 67 0.238984 4 H s 82 -0.238984 5 H s - + 6 -0.280430 1 C py 9 -0.245281 1 C py + 67 -0.238984 4 H s 82 0.238984 5 H s + Vector 5 Occ=0.000000D+00 E=-4.576448D-01 Symmetry=b1 - MO Center= -2.0D-16, -1.6D-16, -2.7D-01, r^2= 1.4D+00 + MO Center= 2.7D-15, -2.1D-17, -2.7D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.275555 1 C px 5 -0.253428 1 C px 37 0.250861 2 H s 52 -0.250861 3 H s 11 -0.229802 1 C px 38 0.181568 2 H s 53 -0.181568 3 H s - + Vector 6 Occ=0.000000D+00 E=-1.892037D-01 Symmetry=a1 - MO Center= -7.1D-15, 5.4D-15, -9.4D-01, r^2= 3.5D+00 + MO Center= 6.3D-16, -5.8D-16, -9.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -2.402183 1 C s 38 0.999422 2 H s - 53 0.999422 3 H s 13 0.575513 1 C pz - 68 0.426709 4 H s 83 0.426709 5 H s + 4 -2.402183 1 C s 53 0.999422 3 H s + 38 0.999422 2 H s 13 0.575513 1 C pz + 83 0.426709 5 H s 68 0.426709 4 H s 2 -0.290064 1 C s 10 0.197435 1 C pz 20 0.191352 1 C dxx 23 0.175131 1 C dyy - + Vector 7 Occ=0.000000D+00 E=-1.142173D-01 Symmetry=b1 - MO Center= -2.1D-14, -3.5D-16, -6.4D-01, r^2= 3.0D+00 + MO Center= -6.8D-14, 4.0D-17, -6.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -1.689487 2 H s 53 1.689487 3 H s 11 -0.942794 1 C px 37 -0.296940 2 H s 52 0.296940 3 H s 5 -0.208620 1 C px - + Vector 8 Occ=0.000000D+00 E=-1.049044D-01 Symmetry=a1 - MO Center= 2.2D-14, -3.7D-16, 4.1D-01, r^2= 4.4D+00 + MO Center= 6.9D-14, -1.1D-15, 4.1D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 83 1.507068 5 H s 68 1.507068 4 H s + 68 1.507068 4 H s 83 1.507068 5 H s 4 -1.339193 1 C s 13 -1.204913 1 C pz 53 -0.613877 3 H s 38 -0.613877 2 H s 10 -0.279517 1 C pz 52 -0.226921 3 H s 37 -0.226921 2 H s 7 -0.192832 1 C pz - + Vector 9 Occ=0.000000D+00 E=-8.255252D-02 Symmetry=b2 - MO Center= -3.2D-19, -4.7D-15, 7.7D-01, r^2= 4.1D+00 + MO Center= -6.9D-18, -1.2D-14, 7.7D-01, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 83 1.969130 5 H s 68 -1.969130 4 H s 12 1.643832 1 C py 82 0.346849 5 H s 67 -0.346849 4 H s 9 0.268519 1 C py 6 0.199101 1 C py - + Vector 10 Occ=0.000000D+00 E=-4.460477D-03 Symmetry=b2 - MO Center= 4.4D-16, 4.6D-14, -3.3D-01, r^2= 3.5D+00 + MO Center= -1.6D-15, -1.6D-14, -3.3D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.597267 1 C py 82 1.328026 5 H s - 67 -1.328026 4 H s 24 0.342478 1 C dyz - 88 0.182118 5 H py 73 0.182118 4 H py - + 12 -1.597267 1 C py 67 1.328026 4 H s + 82 -1.328026 5 H s 24 -0.342478 1 C dyz + 73 -0.182118 4 H py 88 -0.182118 5 H py + Vector 11 Occ=0.000000D+00 E= 1.742485D-03 Symmetry=a1 - MO Center= 8.4D-15, -4.8D-14, 6.0D-01, r^2= 3.7D+00 + MO Center= 8.4D-16, 1.2D-14, 6.0D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 1.603292 1 C pz 52 1.142257 3 H s - 37 1.142257 2 H s 67 -0.729367 4 H s - 82 -0.729367 5 H s 25 -0.283679 1 C dzz + 13 1.603292 1 C pz 37 1.142257 2 H s + 52 1.142257 3 H s 82 -0.729367 5 H s + 67 -0.729367 4 H s 25 -0.283679 1 C dzz 4 -0.252604 1 C s 10 0.245394 1 C pz - 23 0.242867 1 C dyy 68 0.175611 4 H s - + 23 0.242867 1 C dyy 83 0.175611 5 H s + Vector 12 Occ=0.000000D+00 E= 4.743058D-02 Symmetry=b1 - MO Center= -2.2D-17, -3.0D-16, -3.0D-01, r^2= 4.3D+00 + MO Center= 2.9D-14, 1.1D-15, -3.0D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 1.275718 3 H s 38 -1.275718 2 H s - 37 1.017980 2 H s 52 -1.017980 3 H s - 11 0.767841 1 C px 8 -0.604465 1 C px - 26 0.153638 1 C fxxx 29 0.150437 1 C fxyy - 31 0.150057 1 C fxzz - + 38 1.275718 2 H s 53 -1.275718 3 H s + 52 1.017980 3 H s 37 -1.017980 2 H s + 11 -0.767841 1 C px 8 0.604465 1 C px + 26 -0.153638 1 C fxxx 29 -0.150437 1 C fxyy + 31 -0.150057 1 C fxzz + Vector 13 Occ=0.000000D+00 E= 8.505645D-02 Symmetry=a1 - MO Center= 6.9D-16, -9.3D-16, -5.4D-02, r^2= 3.0D+00 + MO Center= -2.3D-14, -7.3D-16, -5.4D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 -2.251632 1 C s 82 1.025354 5 H s 67 1.025354 4 H s 13 -0.698447 1 C pz - 25 0.619993 1 C dzz 38 -0.519652 2 H s - 53 -0.519652 3 H s 37 0.469338 2 H s + 25 0.619993 1 C dzz 53 -0.519652 3 H s + 38 -0.519652 2 H s 37 0.469338 2 H s 52 0.469338 3 H s 20 0.281592 1 C dxx - + Vector 14 Occ=0.000000D+00 E= 1.724385D-01 Symmetry=a1 - MO Center= 5.2D-14, -1.8D-14, -9.5D-01, r^2= 4.3D+00 + MO Center= -1.5D-13, 3.9D-14, -9.5D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 -9.086401 1 C s 13 2.121429 1 C pz - 53 2.043832 3 H s 38 2.043832 2 H s + 38 2.043832 2 H s 53 2.043832 3 H s 23 1.391668 1 C dyy 20 1.242841 1 C dxx 3 1.016537 1 C s 25 0.762816 1 C dzz - 83 0.664233 5 H s 68 0.664233 4 H s - + 68 0.664233 4 H s 83 0.664233 5 H s + Vector 15 Occ=0.000000D+00 E= 2.240828D-01 Symmetry=b1 - MO Center= 2.7D-15, 1.2D-16, -4.9D-01, r^2= 4.3D+00 + MO Center= -2.7D-14, -2.3D-14, -4.9D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 2.827892 2 H s 53 -2.827892 3 H s - 11 2.041729 1 C px 8 -0.987640 1 C px - 22 -0.682466 1 C dxz 31 0.384215 1 C fxzz - 44 0.323440 2 H pz 59 -0.323440 3 H pz - 52 0.253450 3 H s 37 -0.253450 2 H s - + 53 2.827892 3 H s 38 -2.827892 2 H s + 11 -2.041729 1 C px 8 0.987640 1 C px + 22 0.682466 1 C dxz 31 -0.384215 1 C fxzz + 59 0.323440 3 H pz 44 -0.323440 2 H pz + 37 0.253450 2 H s 52 -0.253450 3 H s + Vector 16 Occ=0.000000D+00 E= 2.380512D-01 Symmetry=a1 - MO Center= -4.7D-14, 2.6D-15, 7.1D-01, r^2= 4.6D+00 + MO Center= 1.3D-13, 1.4D-14, 7.1D-01, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 -5.882556 1 C s 68 2.545453 4 H s 83 2.545453 5 H s 13 -2.242369 1 C pz 25 1.245257 1 C dzz 20 1.154807 1 C dxx - 3 0.684790 1 C s 53 -0.571304 3 H s - 38 -0.571304 2 H s 88 0.515146 5 H py - + 3 0.684790 1 C s 38 -0.571304 2 H s + 53 -0.571304 3 H s 73 -0.515146 4 H py + Vector 17 Occ=0.000000D+00 E= 2.551232D-01 Symmetry=b2 - MO Center= 3.9D-15, -1.0D-15, 6.4D-01, r^2= 4.4D+00 + MO Center= 9.5D-18, -4.4D-14, 6.4D-01, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 3.327329 1 C py 68 -2.923956 4 H s - 83 2.923956 5 H s 24 1.230622 1 C dyz + 12 3.327329 1 C py 83 2.923956 5 H s + 68 -2.923956 4 H s 24 1.230622 1 C dyz 88 0.550832 5 H py 73 0.550832 4 H py 82 0.507203 5 H s 67 -0.507203 4 H s 89 -0.335859 5 H pz 74 0.335859 4 H pz - + Vector 18 Occ=0.000000D+00 E= 2.894913D-01 Symmetry=a2 - MO Center= -4.6D-15, -2.2D-16, 1.5D-01, r^2= 1.9D+00 + MO Center= 1.7D-15, 2.2D-14, 1.5D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 0.721368 1 C dxy 87 -0.374301 5 H px - 72 0.374301 4 H px 43 -0.283445 2 H py - 58 0.283445 3 H py - + 72 0.374301 4 H px 58 0.283445 3 H py + 43 -0.283445 2 H py + Vector 19 Occ=0.000000D+00 E= 5.009852D-01 Symmetry=a1 - MO Center= -8.5D-16, 2.1D-15, -4.1D-01, r^2= 2.4D+00 + MO Center= -5.2D-15, 3.5D-15, -4.1D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -4.906164 1 C s 67 1.204088 4 H s - 82 1.204088 5 H s 52 1.180189 3 H s - 37 1.180189 2 H s 20 0.994879 1 C dxx - 68 0.550824 4 H s 83 0.550824 5 H s - 57 0.437644 3 H px 42 -0.437644 2 H px - + 4 4.906164 1 C s 82 -1.204088 5 H s + 67 -1.204088 4 H s 52 -1.180189 3 H s + 37 -1.180189 2 H s 20 -0.994879 1 C dxx + 83 -0.550824 5 H s 68 -0.550824 4 H s + 42 0.437644 2 H px 57 -0.437644 3 H px + alpha - beta orbital overlaps ----------------------------- @@ -4935,7 +4973,7 @@ File balance: exchanges= 1 moved= 3 time= 0.0 Expectation value of S2: -------------------------- = 0.7538 (Exact = 0.7500) - + center of mass -------------- @@ -4943,30 +4981,30 @@ File balance: exchanges= 1 moved= 3 time= 0.0 moments of inertia (a.u.) ------------------ - 15.902136404485 0.000000000000 0.000000000000 - 0.000000000000 11.532612359434 0.000000000000 - 0.000000000000 0.000000000000 8.772764701664 - + 15.902136407039 0.000000000000 0.000000000000 + 0.000000000000 11.532612361509 0.000000000000 + 0.000000000000 0.000000000000 8.772764702325 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 1.000000 -5.000000 -4.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.565343 -0.145745 -0.578606 0.159009 - + 2 2 0 0 -4.363446 -4.392488 -2.155484 2.184526 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -3.707722 -5.342762 -4.885084 6.520124 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -2.306420 -6.265766 -5.145714 9.105060 - - Parallel integral file used 75 records with 0 large values + + Parallel integral file used 77 records with 0 large values Line search: step= 1.00 grad=-7.8D-07 hess= 3.8D-07 energy= -40.059840 mode=accept @@ -4975,13 +5013,13 @@ File balance: exchanges= 1 moved= 3 time= 0.0 -------- Step 4 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.00000000 0.00000000 0.11688061 @@ -4989,55 +5027,56 @@ File balance: exchanges= 1 moved= 3 time= 0.0 3 H 1.0000 0.55305053 0.00000000 -0.92443025 4 H 1.0000 0.00000000 0.95546351 0.61586035 5 H 1.0000 0.00000000 -0.95546351 0.61586035 - + Atomic Mass ----------- - + C 12.000000 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 13.1491745216 + + Effective nuclear repulsion energy (a.u.) 13.1491745207 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.1590088673 - + 0.0000000000 0.0000000000 0.1590088680 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 3 - + Symmetry unique atoms - + 1 2 4 - + + NWChem DFT Module ----------------- - - + + ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) - - + + The DFT is already converged - Total DFT energy = -40.059839981232 + Total DFT energy = -40.059839981233 + + - - NWChem DFT Gradient Module -------------------------- - - + + ch4+ mpw1k from S. Parthiban and J.M.L. Martin JCP 114,6014-6029 (2001) - - + + charge = 1.00 wavefunction = open shell @@ -5054,18 +5093,18 @@ File balance: exchanges= 1 moved= 3 time= 0.0 3 H 1.045114 0.000000 -1.746920 0.000010 0.000000 -0.000004 4 H 0.000000 1.805564 1.163807 0.000000 0.000002 0.000000 5 H 0.000000 -1.805564 1.163807 0.000000 -0.000002 0.000000 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 2.19 | + | CPU | 0.00 | 0.82 | ---------------------------------------- - | WALL | 0.01 | 2.19 | + | WALL | 0.00 | 0.82 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -40.05983998 -4.0D-07 0.00001 0.00000 0.00068 0.00114 47.5 +@ 4 -40.05983998 -4.0D-07 0.00001 0.00000 0.00068 0.00114 20.0 ok ok ok ok @@ -5074,7 +5113,7 @@ File balance: exchanges= 1 moved= 3 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.17906 0.00001 @@ -5087,7 +5126,7 @@ File balance: exchanges= 1 moved= 3 time= 0.0 8 Bend 3 1 4 114.13137 0.00000 9 Bend 3 1 5 114.13137 0.00000 10 Bend 4 1 5 124.84942 0.00000 - + ---------------------- Optimization converged @@ -5096,7 +5135,7 @@ File balance: exchanges= 1 moved= 3 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -40.05983998 -4.0D-07 0.00001 0.00000 0.00068 0.00114 47.5 +@ 4 -40.05983998 -4.0D-07 0.00001 0.00000 0.00068 0.00114 20.0 ok ok ok ok @@ -5105,7 +5144,7 @@ File balance: exchanges= 1 moved= 3 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.17906 0.00001 @@ -5118,14 +5157,14 @@ File balance: exchanges= 1 moved= 3 time= 0.0 8 Bend 3 1 4 114.13137 0.00000 9 Bend 3 1 5 114.13137 0.00000 10 Bend 4 1 5 124.84942 0.00000 - - - + + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.00000000 0.00000000 0.11688061 @@ -5133,45 +5172,45 @@ File balance: exchanges= 1 moved= 3 time= 0.0 3 H 1.0000 0.55305053 0.00000000 -0.92443025 4 H 1.0000 0.00000000 0.95546351 0.61586035 5 H 1.0000 0.00000000 -0.95546351 0.61586035 - + Atomic Mass ----------- - + C 12.000000 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 13.1491745216 + + Effective nuclear repulsion energy (a.u.) 13.1491745207 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.1590088673 - + 0.0000000000 0.0000000000 0.1590088680 + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 3 - + Symmetry unique atoms - + 1 2 4 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.17906 0.01524 @@ -5184,7 +5223,7 @@ File balance: exchanges= 1 moved= 3 time= 0.0 8 Bend 3 1 4 114.13137 -0.39023 9 Bend 3 1 5 114.13137 -0.39023 10 Bend 4 1 5 124.84942 1.81512 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -5211,14 +5250,7 @@ File balance: exchanges= 1 moved= 3 time= 0.0 - Task times cpu: 44.1s wall: 47.4s - - - NWChem Input Module - ------------------- - - - hdbm needs www www + Task times cpu: 19.1s wall: 20.0s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -5229,58 +5261,11 @@ File balance: exchanges= 1 moved= 3 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1579 1579 2.33e+05 4.08e+04 2.41e+04 10 0 0 -number of processes/call 1.00e+00 1.00e+00 1.02e+00 2.00e+00 0.00e+00 -bytes total: 4.07e+08 9.72e+07 1.39e+08 3.60e+02 0.00e+00 0.00e+00 -bytes remote: 3.14e+07 1.16e+07 1.71e+07 1.20e+02 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 4261320 bytes - - - - - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.7" (2005), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. - - - CITATION - -------- - - Please use the following citation when publishing results - obtained with NWChem: - - E. Apra, T. L. Windus, T. P. Straatsma, E. J. Bylaska, W. de Jong, K. Kowalski - S. Hirata, M. Valiev, M. T. Hackler, Y. Zhao, - R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, - V. Tipparaju, M. Krishnan, A. A. Auer, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, - B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.7" (2005), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. - - - Aggregate GFloating-point ops: 82.49 - Aggregate GFLOPS (Real_time): 1.74 - Aggregate GFLOPS (Proc_time): 1.87 - Average GFLOPS: 0.87 - Max GFLOPS: 0.89 - Min GFLOPS: 0.85 - - Total times cpu: 44.1s wall: 47.5s +calls: 1850 1850 1.11e+05 1.87e+04 1.02e+04 0 0 1941 +number of processes/call 1.20e+00 1.35e+00 1.01e+00 0.00e+00 0.00e+00 +bytes total: 1.97e+08 4.52e+07 3.35e+07 0.00e+00 0.00e+00 1.55e+04 +bytes remote: 1.15e+08 1.92e+07 2.00e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 1327136 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -5289,8 +5274,47 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 26 50 + maximum number of blocks 26 52 current total bytes 0 0 - maximum total bytes 29516888 40059496 - maximum total K-bytes 29517 40060 - maximum total M-bytes 30 41 + maximum total bytes 15394032 40059496 + maximum total K-bytes 15395 40060 + maximum total M-bytes 16 41 + + + NWChem Input Module + ------------------- + + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + + Total times cpu: 19.1s wall: 20.0s diff --git a/QA/tests/dft_mpwb1khf/dft_mpwb1khf.out b/QA/tests/dft_mpwb1khf/dft_mpwb1khf.out index 9d5efa73bd..850ce365b2 100644 --- a/QA/tests/dft_mpwb1khf/dft_mpwb1khf.out +++ b/QA/tests/dft_mpwb1khf/dft_mpwb1khf.out @@ -1,5 +1,5 @@ argument 1 = dft_mpwb1khf.nw - + ============================== echo of input deck ============================== @@ -30,89 +30,53 @@ task dft optimize - - - Northwest Computational Chemistry Package (NWChem) 4.7 + + + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, - 1999, 2000, 2001, 2002, 2003, 2004 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = grissino - program = /home/edo/nwchem/bin/LINUX64/nwchem - date = Fri Jun 2 11:41:43 2006 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:28:06 2010 - compiled = Fri Jun 2 11:39:42 PDT 2006 - source = /home/edo/nwchem + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = dft_mpwb1khf.nw prefix = dft_mpwb1khf. - data base = ./dft_mpwb1khf.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpwb1khf.db status = startup - nproc = 2 + nproc = 4 time left = -1s @@ -120,27 +84,27 @@ task dft optimize Memory information ------------------ - heap = 13107201 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428802 doubles = 400.0 Mbytes - verify = yes - hardfail = no + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + test4 MPWB1K/6-31+G* HF optimization ------------------------------------ @@ -153,24 +117,24 @@ task dft optimize ------ auto-z ------ - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 F 9.0000 0.00000000 0.00000000 0.09790700 2 H 1.0000 0.00000000 0.00000000 -0.88116300 - + Atomic Mass ----------- - + F 18.998400 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 4.8644072855 @@ -179,38 +143,41 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C4v Group number 18 Group order 8 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.97907 - - + + XYZ format geometry ------------------- 2 geometry F 0.00000000 0.00000000 0.09790700 H 0.00000000 0.00000000 -0.88116300 - + + library name resolved from: .nwchemrc + library file name is: + Summary of "ao basis" -> "" (cartesian) @@ -220,17 +187,17 @@ task dft optimize * 6-31+G* on all atoms - - + + NWChem Geometry Optimization ---------------------------- - - - - + + + + test4 MPWB1K/6-31+G* HF optimization - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -254,37 +221,37 @@ task dft optimize Energy Minimization ------------------- - + Names of Z-matrix variables 1 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 F 9.0000 0.00000000 0.00000000 0.09790700 2 H 1.0000 0.00000000 0.00000000 -0.88116300 - + Atomic Mass ----------- - + F 18.998400 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 4.8644072855 @@ -293,26 +260,27 @@ task dft optimize X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C4v Group number 18 Group order 8 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + + NWChem DFT Module ----------------- - - + + test4 MPWB1K/6-31+G* HF optimization - - + + Basis "ao basis" -> "ao basis" (cartesian) ----- F (Fluorine) @@ -325,25 +293,25 @@ task dft optimize 1 S 6.73974453E+01 0.233186 1 S 2.15199573E+01 0.471267 1 S 7.40310130E+00 0.356619 - + 2 S 2.08479528E+01 -0.108507 2 S 4.80830834E+00 -0.146452 2 S 1.34406986E+00 1.128689 - + 3 P 2.08479528E+01 0.071629 3 P 4.80830834E+00 0.345912 3 P 1.34406986E+00 0.722470 - + 4 S 3.58151393E-01 1.000000 - + 5 P 3.58151393E-01 1.000000 - + 6 S 1.07600000E-01 1.000000 - + 7 P 1.07600000E-01 1.000000 - + 8 D 8.00000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -351,9 +319,9 @@ task dft optimize 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + Summary of "ao basis" -> "ao basis" (cartesian) @@ -365,7 +333,7 @@ task dft optimize Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -383,14 +351,14 @@ task dft optimize Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- MPWB1K Method XC Functional Hartree-Fock (Exact) Exchange 0.440 mPW91 Exchange Functional 0.560 B95 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: fine @@ -403,7 +371,7 @@ task dft optimize Grid pruning is: on Number of quadrature shells: 130 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -418,7 +386,7 @@ task dft optimize dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -426,16 +394,13 @@ task dft optimize CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 1.49D+01 - maxproc 2 n = 21 - proc grid 1 X 2 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -99.87648832 - + Non-variational initial energy ------------------------------ @@ -444,188 +409,188 @@ task dft optimize 2-e energy = 44.306210 HOMO = -0.641371 LUMO = 0.098285 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + !! scf_movecs_sym_adapt: 2 vectors were symmetry contaminated Symmetry fudging Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 5 e - + Orbital symmetries: - + 1 a1 2 a1 3 a1 4 e 5 e 6 a1 7 a1 8 e 9 e 10 a1 11 a1 12 e 13 e 14 a1 15 a1 - - Time after variat. SCF: 0.1 - Time prior to 1st pass: 0.1 + + Time after variat. SCF: 0.0 + Time prior to 1st pass: 0.0 #quartets = 1.540D+03 #integrals = 6.810D+03 #direct = 0.0% #cached =100.0% - Integral file = ./dft_mpwb1khf.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpwb1khf.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11291 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./dft_mpwb1khf.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpwb1khf.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 60217 + Max. records in memory = 8 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.79 12790211 - Stack Space remaining (MW): 13.11 13106983 + Heap Space remaining (MW): 16.15 16153016 + Stack Space remaining (MW): 16.38 16383783 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -100.3739164305 -1.05D+02 2.34D-02 2.64D-01 0.2 - d= 0,ls=0.0,diis 2 -100.3813632533 -7.45D-03 9.41D-03 2.97D-01 0.3 - d= 0,ls=0.0,diis 3 -100.4039047164 -2.25D-02 1.03D-03 2.63D-03 0.3 - d= 0,ls=0.0,diis 4 -100.4041144721 -2.10D-04 1.54D-04 4.81D-05 0.4 - d= 0,ls=0.0,diis 5 -100.4041187819 -4.31D-06 2.05D-05 1.96D-07 0.4 - d= 0,ls=0.0,diis 6 -100.4041188152 -3.33D-08 1.86D-06 1.31D-09 0.5 + d= 0,ls=0.0,diis 1 -100.3739164391 -1.05D+02 2.34D-02 2.64D-01 0.1 + d= 0,ls=0.0,diis 2 -100.3813632620 -7.45D-03 9.41D-03 2.97D-01 0.1 + d= 0,ls=0.0,diis 3 -100.4039047247 -2.25D-02 1.03D-03 2.63D-03 0.2 + d= 0,ls=0.0,diis 4 -100.4041144804 -2.10D-04 1.54D-04 4.81D-05 0.2 + d= 0,ls=0.0,diis 5 -100.4041187902 -4.31D-06 2.05D-05 1.96D-07 0.2 + d= 0,ls=0.0,diis 6 -100.4041188235 -3.33D-08 1.86D-06 1.31D-09 0.2 - Total DFT energy = -100.404118815200 - One electron energy = -149.876944212580 - Coulomb energy = 55.365008282882 - Exchange-Corr. energy = -10.756590170985 + Total DFT energy = -100.404118823486 + One electron energy = -149.876944258796 + Coulomb energy = 55.365008350703 + Exchange-Corr. energy = -10.756590200875 Nuclear repulsion energy = 4.864407285482 Numeric. integr. density = 9.999999969364 - Total iterative time = 0.4s + Total iterative time = 0.2s + - DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 2 Occ=2.000000D+00 E=-1.311911D+00 Symmetry=a1 - MO Center= 4.7D-17, -1.4D-16, -2.5D-02, r^2= 3.7D-01 + + Vector 1 Occ=2.000000D+00 E=-2.519342D+01 Symmetry=a1 + MO Center= -1.3D-20, -3.0D-20, 9.8D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.534373 1 F s 6 -0.420353 1 F s - 1 0.224603 1 F s - + 1 -0.993508 1 F s + + Vector 2 Occ=2.000000D+00 E=-1.311911D+00 Symmetry=a1 + MO Center= 4.8D-19, 1.3D-18, -2.5D-02, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.534373 1 F s 6 0.420353 1 F s + 1 -0.224603 1 F s + Vector 3 Occ=2.000000D+00 E=-6.100738D-01 Symmetry=a1 - MO Center= 1.1D-16, -2.1D-16, -1.7D-02, r^2= 6.2D-01 + MO Center= 4.9D-18, -2.0D-17, -1.7D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.559933 1 F pz 9 0.337000 1 F pz 20 -0.258619 2 H s 6 0.193308 1 F s - + Vector 4 Occ=2.000000D+00 E=-4.865930D-01 Symmetry=e - MO Center= -3.3D-16, 5.8D-16, 8.4D-02, r^2= 4.9D-01 + MO Center= 4.7D-17, -2.2D-17, 8.4D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.571184 1 F py 8 0.370978 1 F py - 3 -0.340181 1 F px 7 -0.220944 1 F px - + 4 0.652030 1 F py 8 0.423486 1 F py + Vector 5 Occ=2.000000D+00 E=-4.865930D-01 Symmetry=e - MO Center= -1.2D-18, -4.2D-18, 8.4D-02, r^2= 4.9D-01 + MO Center= 7.3D-18, -5.2D-18, 8.4D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.571184 1 F px 7 -0.370978 1 F px - 4 -0.340181 1 F py 8 -0.220944 1 F py - + 3 0.652030 1 F px 7 0.423486 1 F px + Vector 6 Occ=0.000000D+00 E= 7.241439D-02 Symmetry=a1 - MO Center= -9.4D-17, -5.4D-16, -8.6D-01, r^2= 1.8D+00 + MO Center= 2.2D-17, 1.5D-17, -8.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -1.075366 1 F s 21 0.944250 2 H s 10 0.444210 1 F s 9 0.378543 1 F pz 5 0.295602 1 F pz 20 0.195106 2 H s - + Vector 7 Occ=0.000000D+00 E= 2.271903D-01 Symmetry=a1 - MO Center= -2.6D-14, -1.7D-14, 8.0D-01, r^2= 2.9D+00 + MO Center= -1.4D-17, -1.1D-17, 8.0D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 -1.439479 1 F s 6 0.905887 1 F s 13 -0.610447 1 F pz 21 0.575830 2 H s 9 0.409360 1 F pz 5 0.214125 1 F pz - + Vector 8 Occ=0.000000D+00 E= 2.374598D-01 Symmetry=e - MO Center= -1.7D-15, 2.4D-15, 9.8D-02, r^2= 3.8D+00 + MO Center= 1.4D-18, -5.9D-19, 9.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.965428 1 F py 11 -0.696459 1 F px - 8 -0.354754 1 F py 7 0.255919 1 F px - 4 -0.194710 1 F py - + 12 1.190126 1 F py 8 -0.437321 1 F py + 4 -0.240028 1 F py + Vector 9 Occ=0.000000D+00 E= 2.374598D-01 Symmetry=e - MO Center= 3.0D-14, 2.1D-14, 9.8D-02, r^2= 3.8D+00 + MO Center= 1.0D-19, -1.4D-19, 9.8D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -0.965428 1 F px 12 -0.696459 1 F py - 7 0.354754 1 F px 8 0.255919 1 F py - 3 0.194710 1 F px - + 11 1.190126 1 F px 7 -0.437321 1 F px + 3 -0.240028 1 F px + Vector 10 Occ=0.000000D+00 E= 2.800097D-01 Symmetry=a1 - MO Center= -1.7D-15, -6.5D-15, -2.3D-03, r^2= 3.9D+00 + MO Center= -2.0D-17, 4.4D-18, -2.3D-03, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -3.050640 2 H s 10 2.722785 1 F s - 13 -2.097775 1 F pz 6 -0.317610 1 F s - 20 -0.176449 2 H s - + 21 3.050640 2 H s 10 -2.722785 1 F s + 13 2.097775 1 F pz 6 0.317610 1 F s + 20 0.176449 2 H s + Vector 11 Occ=0.000000D+00 E= 9.748067D-01 Symmetry=a1 - MO Center= 4.3D-18, 1.1D-18, -8.4D-01, r^2= 1.3D+00 + MO Center= 5.6D-18, 1.4D-17, -8.4D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -2.760947 2 H s 10 1.444285 1 F s - 20 1.150882 2 H s 13 -0.993041 1 F pz - 6 0.969426 1 F s 2 -0.534464 1 F s - 5 0.453362 1 F pz 17 -0.269892 1 F dyy - 14 -0.269892 1 F dxx 9 -0.157170 1 F pz - + 21 2.760947 2 H s 10 -1.444285 1 F s + 20 -1.150882 2 H s 13 0.993041 1 F pz + 6 -0.969426 1 F s 2 0.534464 1 F s + 5 -0.453362 1 F pz 14 0.269892 1 F dxx + 17 0.269892 1 F dyy 9 0.157170 1 F pz + Vector 12 Occ=0.000000D+00 E= 1.546353D+00 Symmetry=e - MO Center= 6.7D-16, 2.3D-16, 4.9D-02, r^2= 1.3D+00 + MO Center= 3.7D-16, -5.6D-16, 4.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.394323 1 F py 4 -0.941841 1 F py - 12 -0.643905 1 F py 7 0.246899 1 F px - 18 -0.197844 1 F dyz 3 -0.166776 1 F px - + 7 1.409387 1 F px 3 -0.952017 1 F px + 11 -0.650861 1 F px 16 -0.199981 1 F dxz + Vector 13 Occ=0.000000D+00 E= 1.546353D+00 Symmetry=e - MO Center= 1.5D-15, 2.6D-16, 4.9D-02, r^2= 1.3D+00 + MO Center= 1.8D-16, 6.9D-16, 4.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.394323 1 F px 3 0.941841 1 F px - 11 0.643905 1 F px 8 0.246899 1 F py - 16 0.197844 1 F dxz 4 -0.166776 1 F py - + 8 -1.409387 1 F py 4 0.952017 1 F py + 12 0.650861 1 F py 18 0.199981 1 F dyz + Vector 14 Occ=0.000000D+00 E= 1.605736D+00 Symmetry=a1 - MO Center= -1.9D-18, -8.3D-18, 5.1D-01, r^2= 1.1D+00 + MO Center= -1.7D-16, 2.2D-16, 5.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.451166 1 F pz 5 -0.848504 1 F pz - 13 -0.836733 1 F pz 6 0.814049 1 F s - 21 -0.576134 2 H s 20 0.446334 2 H s - 2 -0.416750 1 F s 14 -0.291385 1 F dxx - 17 -0.291385 1 F dyy - + 9 -1.451166 1 F pz 5 0.848504 1 F pz + 13 0.836733 1 F pz 6 -0.814050 1 F s + 21 0.576134 2 H s 20 -0.446334 2 H s + 2 0.416750 1 F s 17 0.291385 1 F dyy + 14 0.291385 1 F dxx + Vector 15 Occ=0.000000D+00 E= 1.689969D+00 Symmetry=a1 - MO Center= -7.3D-18, 3.8D-18, 4.5D-02, r^2= 1.7D+00 + MO Center= -2.0D-16, -3.6D-16, 4.5D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -4.884011 1 F s 2 2.245871 1 F s - 10 1.745568 1 F s 19 1.178184 1 F dzz - 17 0.690510 1 F dyy 14 0.690510 1 F dxx - 21 -0.669726 2 H s 20 0.344709 2 H s - 13 -0.321249 1 F pz - + 6 4.884011 1 F s 2 -2.245871 1 F s + 10 -1.745568 1 F s 19 -1.178184 1 F dzz + 17 -0.690510 1 F dyy 14 -0.690510 1 F dxx + 21 0.669726 2 H s 20 -0.344709 2 H s + 13 0.321249 1 F pz + center of mass -------------- @@ -636,37 +601,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3.276137825660 0.000000000000 0.000000000000 0.000000000000 3.276137825660 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.843498 -0.421749 -0.421749 0.000000 - + 2 2 0 0 -4.378655 -2.189327 -2.189327 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -4.378655 -2.189327 -2.189327 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -2.549216 -2.815023 -2.815023 3.080830 - - Parallel integral file used 2 records with 0 large values - - + Parallel integral file used 4 records with 0 large values + + + NWChem DFT Gradient Module -------------------------- - - + + test4 MPWB1K/6-31+G* HF optimization - - + + charge = 0.00 wavefunction = closed shell @@ -680,18 +645,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 x y z x y z 1 F 0.000000 0.000000 0.185017 0.000000 0.000000 0.051600 2 H 0.000000 0.000000 -1.665157 0.000000 0.000000 -0.051600 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.04 | + | CPU | 0.00 | 0.02 | ---------------------------------------- - | WALL | 0.00 | 0.04 | + | WALL | 0.00 | 0.02 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -100.40411882 0.0D+00 0.05160 0.05160 0.00000 0.00000 0.9 +@ 0 -100.40411882 0.0D+00 0.05160 0.05160 0.00000 0.00000 0.5 ok ok @@ -700,20 +665,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.97907 0.05160 - + + NWChem DFT Module ----------------- - - + + test4 MPWB1K/6-31+G* HF optimization - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -731,14 +697,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- MPWB1K Method XC Functional Hartree-Fock (Exact) Exchange 0.440 mPW91 Exchange Functional 0.560 B95 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: fine @@ -751,7 +717,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 130 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -766,7 +732,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -774,192 +740,195 @@ File balance: exchanges= 0 moved= 0 time= 0.0 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 1.47D+01 - maxproc 2 n = 21 - proc grid 1 X 2 Loading old vectors from job with title : test4 MPWB1K/6-31+G* HF optimization - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 5 e - + Orbital symmetries: - + 1 a1 2 a1 3 a1 4 e 5 e 6 a1 7 a1 8 e 9 e 10 a1 11 a1 12 e 13 e 14 a1 15 a1 - - Time after variat. SCF: 0.6 - Time prior to 1st pass: 0.6 + + Time after variat. SCF: 0.3 + Time prior to 1st pass: 0.3 #quartets = 1.540D+03 #integrals = 6.810D+03 #direct = 0.0% #cached =100.0% - Integral file = ./dft_mpwb1khf.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpwb1khf.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11291 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./dft_mpwb1khf.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpwb1khf.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 60217 + Max. records in memory = 8 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.79 12790211 - Stack Space remaining (MW): 13.11 13106983 + Heap Space remaining (MW): 16.15 16153016 + Stack Space remaining (MW): 16.38 16383783 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -100.4024214354 -1.06D+02 6.39D-03 2.32D-02 0.8 - d= 0,ls=0.0,diis 2 -100.4046827214 -2.26D-03 1.77D-03 6.40D-03 0.8 - d= 0,ls=0.0,diis 3 -100.4050433096 -3.61D-04 6.99D-04 1.56D-03 0.9 - d= 0,ls=0.0,diis 4 -100.4051649644 -1.22D-04 8.45D-05 1.12D-05 0.9 - d= 0,ls=0.0,diis 5 -100.4051660805 -1.12D-06 1.42D-05 6.26D-08 1.0 - d= 0,ls=0.0,diis 6 -100.4051660982 -1.78D-08 5.93D-07 1.33D-10 1.0 + d= 0,ls=0.0,diis 1 -100.4024214437 -1.06D+02 6.39D-03 2.32D-02 0.4 + d= 0,ls=0.0,diis 2 -100.4046827297 -2.26D-03 1.77D-03 6.40D-03 0.4 + d= 0,ls=0.0,diis 3 -100.4050433178 -3.61D-04 6.99D-04 1.56D-03 0.4 + d= 0,ls=0.0,diis 4 -100.4051649726 -1.22D-04 8.45D-05 1.12D-05 0.5 + d= 0,ls=0.0,diis 5 -100.4051660887 -1.12D-06 1.42D-05 6.26D-08 0.5 + d= 0,ls=0.0,diis 6 -100.4051661065 -1.78D-08 5.93D-07 1.33D-10 0.5 - Total DFT energy = -100.405166098249 - One electron energy = -150.726310353222 - Coulomb energy = 55.757230029466 - Exchange-Corr. energy = -10.804579460973 - Nuclear repulsion energy = 5.368493686481 + Total DFT energy = -100.405166106508 + One electron energy = -150.726310389747 + Coulomb energy = 55.757230092470 + Exchange-Corr. energy = -10.804579490243 + Nuclear repulsion energy = 5.368493681012 Numeric. integr. density = 10.000000050159 - Total iterative time = 0.4s + Total iterative time = 0.2s + - DFT Final Molecular Orbital Analysis ------------------------------------ - + + Vector 1 Occ=2.000000D+00 E=-2.519095D+01 Symmetry=a1 + MO Center= 2.5D-20, -2.1D-20, 5.2D-02, r^2= 1.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.993465 1 F s + Vector 2 Occ=2.000000D+00 E=-1.342245D+00 Symmetry=a1 - MO Center= 1.1D-16, -9.1D-17, -9.7D-02, r^2= 3.7D-01 + MO Center= -2.5D-18, 2.2D-18, -9.7D-02, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -0.531723 1 F s 6 -0.394148 1 F s 1 0.221487 1 F s - + Vector 3 Occ=2.000000D+00 E=-6.358280D-01 Symmetry=a1 - MO Center= 2.4D-16, -4.1D-17, -3.0D-03, r^2= 5.7D-01 + MO Center= -8.5D-17, 5.5D-17, -3.0D-03, r^2= 5.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.567884 1 F pz 9 0.322148 1 F pz - 20 -0.264573 2 H s 6 0.232552 1 F s - + 5 -0.567884 1 F pz 9 -0.322148 1 F pz + 20 0.264573 2 H s 6 -0.232552 1 F s + Vector 4 Occ=2.000000D+00 E=-4.954626D-01 Symmetry=e - MO Center= -2.7D-16, 5.6D-17, 3.5D-02, r^2= 4.9D-01 + MO Center= -5.8D-18, 1.3D-17, 3.5D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.651570 1 F px 7 0.425583 1 F px - + 4 -0.664227 1 F py 8 -0.433850 1 F py + Vector 5 Occ=2.000000D+00 E=-4.954626D-01 Symmetry=e - MO Center= -5.1D-17, 1.6D-16, 3.5D-02, r^2= 4.9D-01 + MO Center= 7.0D-19, -5.6D-18, 3.5D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.651570 1 F py 8 -0.425583 1 F py - + 3 -0.664227 1 F px 7 -0.433850 1 F px + Vector 6 Occ=0.000000D+00 E= 9.849826D-02 Symmetry=a1 - MO Center= 1.2D-15, 1.3D-16, -8.4D-01, r^2= 2.1D+00 + MO Center= -5.8D-18, 2.8D-19, -8.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.222969 1 F s 10 -0.863156 1 F s - 21 -0.583985 2 H s 9 -0.327753 1 F pz - 13 0.266776 1 F pz 5 -0.239648 1 F pz - + 6 -1.222969 1 F s 10 0.863156 1 F s + 21 0.583985 2 H s 9 0.327753 1 F pz + 13 -0.266776 1 F pz 5 0.239648 1 F pz + Vector 7 Occ=0.000000D+00 E= 2.286543D-01 Symmetry=a1 - MO Center= 1.2D-14, 5.3D-15, 8.8D-01, r^2= 2.9D+00 + MO Center= 1.2D-17, 6.2D-18, 8.8D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.969748 1 F s 13 0.939817 1 F pz - 6 -0.768817 1 F s 9 -0.411364 1 F pz - 5 -0.204557 1 F pz 21 -0.160479 2 H s - + 10 -0.969748 1 F s 13 -0.939817 1 F pz + 6 0.768817 1 F s 9 0.411364 1 F pz + 5 0.204557 1 F pz 21 0.160479 2 H s + Vector 8 Occ=0.000000D+00 E= 2.360098D-01 Symmetry=e - MO Center= -1.5D-14, -5.8D-15, 5.2D-02, r^2= 3.8D+00 + MO Center= 3.8D-17, -3.4D-17, 5.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.115197 1 F px 12 0.416482 1 F py - 7 -0.408034 1 F px 3 -0.223434 1 F px - 8 -0.152384 1 F py - + 11 -0.850141 1 F px 12 0.833296 1 F py + 7 0.311054 1 F px 8 -0.304890 1 F py + 3 0.170329 1 F px 4 -0.166954 1 F py + Vector 9 Occ=0.000000D+00 E= 2.360098D-01 Symmetry=e - MO Center= -4.4D-16, 1.2D-15, 5.2D-02, r^2= 3.8D+00 + MO Center= 8.1D-19, 3.2D-19, 5.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.115197 1 F py 11 -0.416482 1 F px - 8 -0.408034 1 F py 4 -0.223434 1 F py - 7 0.152384 1 F px - + 12 0.850141 1 F py 11 0.833296 1 F px + 8 -0.311054 1 F py 7 -0.304890 1 F px + 4 -0.170329 1 F py 3 -0.166954 1 F px + Vector 10 Occ=0.000000D+00 E= 2.919899D-01 Symmetry=a1 - MO Center= 2.5D-15, -9.7D-16, -2.7D-01, r^2= 3.6D+00 + MO Center= -6.5D-17, 4.4D-19, -2.7D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 3.790259 2 H s 10 -3.189811 1 F s 13 2.068287 1 F pz 9 0.273605 1 F pz 20 0.187045 2 H s 5 0.155162 1 F pz - + Vector 11 Occ=0.000000D+00 E= 1.097223D+00 Symmetry=a1 - MO Center= 4.5D-19, -5.6D-18, -7.4D-01, r^2= 1.2D+00 + MO Center= 1.5D-18, 2.2D-18, -7.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 2.998638 2 H s 10 -1.669064 1 F s - 20 -1.178695 2 H s 13 1.075035 1 F pz - 6 -1.041831 1 F s 2 0.582605 1 F s - 5 -0.495765 1 F pz 17 0.303292 1 F dyy - 14 0.303292 1 F dxx - + 21 -2.998638 2 H s 10 1.669064 1 F s + 20 1.178695 2 H s 13 -1.075035 1 F pz + 6 1.041831 1 F s 2 -0.582605 1 F s + 5 0.495765 1 F pz 17 -0.303292 1 F dyy + 14 -0.303292 1 F dxx + Vector 12 Occ=0.000000D+00 E= 1.540600D+00 Symmetry=e - MO Center= -6.3D-16, -5.3D-16, -1.6D-03, r^2= 1.3D+00 + MO Center= 1.6D-15, 2.4D-15, -1.6D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.303304 1 F py 4 -0.881764 1 F py - 12 -0.602507 1 F py 7 0.546156 1 F px - 3 -0.369508 1 F px 11 -0.252484 1 F px - 18 -0.205676 1 F dyz - + 8 -1.157599 1 F py 7 -0.810464 1 F px + 4 0.783186 1 F py 3 0.548328 1 F px + 12 0.535149 1 F py 11 0.374671 1 F px + 18 0.182682 1 F dyz + Vector 13 Occ=0.000000D+00 E= 1.540600D+00 Symmetry=e - MO Center= 2.4D-15, 1.1D-15, -1.6D-03, r^2= 1.3D+00 + MO Center= 2.6D-16, 1.6D-16, -1.6D-03, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.303304 1 F px 3 -0.881764 1 F px - 11 -0.602507 1 F px 8 -0.546156 1 F py - 4 0.369508 1 F py 12 0.252484 1 F py - 16 -0.205676 1 F dxz - + 7 1.157599 1 F px 8 -0.810464 1 F py + 3 -0.783186 1 F px 4 0.548328 1 F py + 11 -0.535149 1 F px 12 0.374671 1 F py + 16 -0.182682 1 F dxz + Vector 14 Occ=0.000000D+00 E= 1.569930D+00 Symmetry=a1 - MO Center= -4.5D-18, -3.0D-21, 2.2D-01, r^2= 1.2D+00 + MO Center= 2.9D-16, 1.7D-16, 2.2D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.515218 1 F pz 5 0.815857 1 F pz - 13 0.814715 1 F pz 20 -0.543354 2 H s - 21 0.540255 2 H s 6 0.522638 1 F s - 10 -0.440151 1 F s 19 -0.346334 1 F dzz - 2 -0.181676 1 F s - + 9 1.515218 1 F pz 5 -0.815857 1 F pz + 13 -0.814715 1 F pz 20 0.543353 2 H s + 21 -0.540255 2 H s 6 -0.522638 1 F s + 10 0.440151 1 F s 19 0.346334 1 F dzz + 2 0.181676 1 F s + Vector 15 Occ=0.000000D+00 E= 1.668626D+00 Symmetry=a1 - MO Center= 4.3D-17, 6.6D-17, 2.2D-01, r^2= 1.7D+00 + MO Center= -1.9D-15, -2.6D-15, 2.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -4.947125 1 F s 2 2.282224 1 F s - 10 1.519473 1 F s 19 1.097321 1 F dzz - 14 0.751880 1 F dxx 17 0.751880 1 F dyy - 21 -0.284751 2 H s 5 0.211541 1 F pz - 9 -0.206468 1 F pz 20 0.186472 2 H s - + 6 4.947125 1 F s 2 -2.282224 1 F s + 10 -1.519473 1 F s 19 -1.097321 1 F dzz + 17 -0.751880 1 F dyy 14 -0.751880 1 F dxx + 21 0.284751 2 H s 5 -0.211541 1 F pz + 9 0.206468 1 F pz 20 -0.186472 2 H s + center of mass -------------- @@ -967,30 +936,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 2.689782298424 0.000000000000 0.000000000000 - 0.000000000000 2.689782298424 0.000000000000 + 2.689782303905 0.000000000000 0.000000000000 + 0.000000000000 2.689782303905 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.778513 -0.041804 -0.041804 -0.694904 - + 2 2 0 0 -4.309873 -2.154937 -2.154937 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -4.309873 -2.154937 -2.154937 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -2.635509 -2.606614 -2.606614 2.577719 - - Parallel integral file used 2 records with 0 large values + + Parallel integral file used 4 records with 0 large values Line search: step= 1.00 grad=-9.0D-03 hess= 7.9D-03 energy= -100.405166 mode=downhill @@ -999,54 +968,55 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 F 9.0000 0.00000000 0.00000000 0.07188374 2 H 1.0000 0.00000000 0.00000000 -0.85513974 - + Atomic Mass ----------- - + F 18.998400 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 5.1375130769 + + Effective nuclear repulsion energy (a.u.) 5.1375130739 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.3934146607 - + 0.0000000000 0.0000000000 -0.3934146566 + Symmetry information -------------------- - + Group name C4v Group number 18 Group order 8 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + + NWChem DFT Module ----------------- - - + + test4 MPWB1K/6-31+G* HF optimization - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1064,14 +1034,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- MPWB1K Method XC Functional Hartree-Fock (Exact) Exchange 0.440 mPW91 Exchange Functional 0.560 B95 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: fine @@ -1084,7 +1054,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 130 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1099,7 +1069,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1107,187 +1077,194 @@ File balance: exchanges= 0 moved= 0 time= 0.0 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 1.48D+01 - maxproc 2 n = 21 - proc grid 1 X 2 Loading old vectors from job with title : test4 MPWB1K/6-31+G* HF optimization - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 5 e - + Orbital symmetries: - + 1 a1 2 a1 3 a1 4 e 5 e 6 a1 7 a1 8 e 9 e 10 a1 11 a1 12 e 13 e 14 a1 15 a1 - - Time after variat. SCF: 1.1 - Time prior to 1st pass: 1.1 + + Time after variat. SCF: 0.5 + Time prior to 1st pass: 0.5 #quartets = 1.540D+03 #integrals = 6.810D+03 #direct = 0.0% #cached =100.0% - Integral file = ./dft_mpwb1khf.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpwb1khf.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11291 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./dft_mpwb1khf.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpwb1khf.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 60217 + Max. records in memory = 8 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.79 12790211 - Stack Space remaining (MW): 13.11 13106983 + Heap Space remaining (MW): 16.15 16153016 + Stack Space remaining (MW): 16.38 16383783 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -100.4063318469 -1.06D+02 3.00D-03 4.98D-03 1.2 - d= 0,ls=0.0,diis 2 -100.4067996417 -4.68D-04 8.37D-04 1.42D-03 1.2 - d= 0,ls=0.0,diis 3 -100.4068776603 -7.80D-05 3.37D-04 3.64D-04 1.3 - d= 0,ls=0.0,diis 4 -100.4069062450 -2.86D-05 3.84D-05 2.46D-06 1.3 - d= 0,ls=0.0,diis 5 -100.4069064863 -2.41D-07 7.04D-06 1.37D-08 1.4 + d= 0,ls=0.0,diis 1 -100.4063318551 -1.06D+02 3.00D-03 4.98D-03 0.6 + d= 0,ls=0.0,diis 2 -100.4067996500 -4.68D-04 8.37D-04 1.42D-03 0.6 + d= 0,ls=0.0,diis 3 -100.4068776686 -7.80D-05 3.37D-04 3.64D-04 0.7 + d= 0,ls=0.0,diis 4 -100.4069062532 -2.86D-05 3.84D-05 2.46D-06 0.7 + d= 0,ls=0.0,diis 5 -100.4069064945 -2.41D-07 7.04D-06 1.37D-08 0.7 - Total DFT energy = -100.406906486284 - One electron energy = -150.340349996038 - Coulomb energy = 55.578517351237 - Exchange-Corr. energy = -10.782586918423 - Nuclear repulsion energy = 5.137513076939 + Total DFT energy = -100.406906494512 + One electron energy = -150.340350036762 + Coulomb energy = 55.578517416344 + Exchange-Corr. energy = -10.782586947971 + Nuclear repulsion energy = 5.137513073878 Numeric. integr. density = 9.999999984871 - Total iterative time = 0.3s + Total iterative time = 0.2s + - DFT Final Molecular Orbital Analysis ------------------------------------ - + + Vector 1 Occ=2.000000D+00 E=-2.519224D+01 Symmetry=a1 + MO Center= -5.1D-20, -8.3D-21, 7.2D-02, r^2= 1.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.993486 1 F s + Vector 2 Occ=2.000000D+00 E=-1.328087D+00 Symmetry=a1 - MO Center= -1.4D-16, 4.6D-17, -6.6D-02, r^2= 3.7D-01 + MO Center= 9.1D-19, -3.7D-18, -6.6D-02, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -0.533037 1 F s 6 -0.405982 1 F s 1 0.222851 1 F s - + Vector 3 Occ=2.000000D+00 E=-6.245518D-01 Symmetry=a1 - MO Center= 6.9D-18, 5.7D-17, -9.3D-03, r^2= 5.9D-01 + MO Center= -6.4D-18, 6.9D-18, -9.3D-03, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -0.564378 1 F pz 9 -0.329232 1 F pz 20 0.261868 2 H s 6 -0.215407 1 F s - + Vector 4 Occ=2.000000D+00 E=-4.914900D-01 Symmetry=e - MO Center= 2.0D-16, 9.8D-17, 5.6D-02, r^2= 4.9D-01 + MO Center= -5.3D-17, 1.8D-17, 5.6D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.579682 1 F px 7 0.377764 1 F px - 4 0.325180 1 F py 8 0.211912 1 F py - + 4 0.649396 1 F py 8 0.423195 1 F py + Vector 5 Occ=2.000000D+00 E=-4.914900D-01 Symmetry=e - MO Center= 1.9D-16, -4.0D-16, 5.6D-02, r^2= 4.9D-01 + MO Center= 2.6D-17, 1.8D-18, 5.6D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.579682 1 F py 8 -0.377764 1 F py - 3 0.325180 1 F px 7 0.211912 1 F px - + 3 -0.649396 1 F px 7 -0.423195 1 F px + Vector 6 Occ=0.000000D+00 E= 8.846439D-02 Symmetry=a1 - MO Center= -4.4D-16, -1.3D-16, -8.5D-01, r^2= 2.0D+00 + MO Center= -3.3D-18, 2.2D-17, -8.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.172035 1 F s 21 0.771649 2 H s - 10 0.663134 1 F s 9 0.354816 1 F pz - 5 0.265455 1 F pz 20 0.167052 2 H s - 13 -0.159098 1 F pz - + 6 1.172035 1 F s 21 -0.771649 2 H s + 10 -0.663134 1 F s 9 -0.354816 1 F pz + 5 -0.265455 1 F pz 20 -0.167052 2 H s + 13 0.159098 1 F pz + Vector 7 Occ=0.000000D+00 E= 2.283365D-01 Symmetry=a1 - MO Center= 9.2D-16, -1.6D-14, 8.5D-01, r^2= 2.9D+00 + MO Center= -7.8D-18, -2.5D-18, 8.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.182226 1 F s 6 -0.814302 1 F s 13 0.799080 1 F pz 9 -0.417162 1 F pz 21 -0.361167 2 H s 5 -0.211611 1 F pz - + Vector 8 Occ=0.000000D+00 E= 2.366341D-01 Symmetry=e - MO Center= 1.3D-15, -9.0D-17, 7.2D-02, r^2= 3.8D+00 + MO Center= -4.0D-19, 9.2D-19, 7.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -1.187562 1 F px 7 0.435363 1 F px - 3 0.238699 1 F px - + 11 1.071720 1 F px 12 -0.518169 1 F py + 7 -0.392895 1 F px 3 -0.215415 1 F px + 8 0.189962 1 F py + Vector 9 Occ=0.000000D+00 E= 2.366341D-01 Symmetry=e - MO Center= 1.6D-15, 2.3D-14, 7.2D-02, r^2= 3.8D+00 + MO Center= -7.7D-18, -3.6D-18, 7.2D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.187562 1 F py 8 0.435363 1 F py - 4 0.238699 1 F py - + 12 1.071720 1 F py 11 0.518169 1 F px + 8 -0.392895 1 F py 4 -0.215415 1 F py + 7 -0.189962 1 F px + Vector 10 Occ=0.000000D+00 E= 2.848026D-01 Symmetry=a1 - MO Center= -3.6D-15, -6.3D-15, -1.5D-01, r^2= 3.8D+00 + MO Center= 2.6D-18, -8.7D-18, -1.5D-01, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -3.460344 2 H s 10 2.997043 1 F s 13 -2.088355 1 F pz 9 -0.185687 1 F pz 20 -0.183651 2 H s 6 -0.159006 1 F s - + Vector 11 Occ=0.000000D+00 E= 1.039705D+00 Symmetry=a1 - MO Center= -1.9D-17, 1.4D-17, -7.8D-01, r^2= 1.3D+00 + MO Center= -2.4D-18, 1.3D-18, -7.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -2.894332 2 H s 10 1.567179 1 F s 20 1.165714 2 H s 13 -1.041125 1 F pz 6 1.021069 1 F s 2 -0.565685 1 F s - 5 0.478223 1 F pz 17 -0.289091 1 F dyy - 14 -0.289091 1 F dxx - + 5 0.478223 1 F pz 14 -0.289091 1 F dxx + 17 -0.289091 1 F dyy + Vector 12 Occ=0.000000D+00 E= 1.543004D+00 Symmetry=e - MO Center= 6.9D-18, -9.0D-16, 2.0D-02, r^2= 1.3D+00 + MO Center= -1.9D-16, -2.1D-16, 2.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.414315 1 F px 3 0.956237 1 F px - 11 0.653558 1 F px 16 0.214151 1 F dxz - + 8 -1.282565 1 F py 4 0.867159 1 F py + 7 -0.596086 1 F px 12 0.592676 1 F py + 3 0.403022 1 F px 11 0.275453 1 F px + 18 0.194202 1 F dyz + Vector 13 Occ=0.000000D+00 E= 1.543004D+00 Symmetry=e - MO Center= 3.0D-16, 3.9D-17, 2.0D-02, r^2= 1.3D+00 + MO Center= 4.1D-15, -2.1D-15, 2.0D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.414315 1 F py 4 -0.956237 1 F py - 12 -0.653558 1 F py 18 -0.214151 1 F dyz - + 7 1.282565 1 F px 3 -0.867159 1 F px + 8 -0.596086 1 F py 11 -0.592676 1 F px + 4 0.403022 1 F py 12 0.275453 1 F py + 16 -0.194202 1 F dxz + Vector 14 Occ=0.000000D+00 E= 1.587815D+00 Symmetry=a1 - MO Center= -2.3D-18, 1.5D-17, 3.5D-01, r^2= 1.2D+00 + MO Center= -2.2D-16, 1.3D-16, 3.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.493117 1 F pz 13 -0.844939 1 F pz - 5 -0.835051 1 F pz 21 -0.596490 2 H s + 5 -0.835051 1 F pz 21 -0.596489 2 H s 20 0.508672 2 H s 10 0.330736 1 F s 19 0.256916 1 F dzz 17 -0.169788 1 F dyy 14 -0.169788 1 F dxx - + Vector 15 Occ=0.000000D+00 E= 1.676206D+00 Symmetry=a1 - MO Center= -4.2D-17, -3.8D-18, 1.5D-01, r^2= 1.7D+00 + MO Center= -4.4D-15, 1.9D-15, 1.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 4.957089 1 F s 2 -2.283328 1 F s - 10 -1.638588 1 F s 19 -1.138338 1 F dzz - 17 -0.732557 1 F dyy 14 -0.732557 1 F dxx - 21 0.464875 2 H s 20 -0.257995 2 H s - + 6 -4.957089 1 F s 2 2.283328 1 F s + 10 1.638588 1 F s 19 1.138338 1 F dzz + 17 0.732557 1 F dyy 14 0.732557 1 F dxx + 21 -0.464875 2 H s 20 0.257995 2 H s + center of mass -------------- @@ -1295,40 +1272,40 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 2.937082488192 0.000000000000 0.000000000000 - 0.000000000000 2.937082488192 0.000000000000 + 2.937082491692 0.000000000000 0.000000000000 + 0.000000000000 2.937082491692 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.806940 -0.206763 -0.206763 -0.393415 - + 2 2 0 0 -4.340589 -2.170294 -2.170294 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -4.340589 -2.170294 -2.170294 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -2.598798 -2.688131 -2.688131 2.777465 - - Parallel integral file used 2 records with 0 large values - - + Parallel integral file used 4 records with 0 large values + + + NWChem DFT Gradient Module -------------------------- - - + + test4 MPWB1K/6-31+G* HF optimization - - + + charge = 0.00 wavefunction = closed shell @@ -1342,18 +1319,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 x y z x y z 1 F 0.000000 0.000000 0.135841 0.000000 0.000000 0.001994 2 H 0.000000 0.000000 -1.615980 0.000000 0.000000 -0.001994 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.04 | + | CPU | 0.00 | 0.02 | ---------------------------------------- - | WALL | 0.00 | 0.04 | + | WALL | 0.00 | 0.02 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -100.40690649 -2.8D-03 0.00199 0.00199 0.02839 0.04918 2.4 +@ 1 -100.40690649 -2.8D-03 0.00199 0.00199 0.02839 0.04918 1.2 @@ -1362,20 +1339,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.92702 0.00199 - + + NWChem DFT Module ----------------- - - + + test4 MPWB1K/6-31+G* HF optimization - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1393,14 +1371,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- MPWB1K Method XC Functional Hartree-Fock (Exact) Exchange 0.440 mPW91 Exchange Functional 0.560 B95 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: fine @@ -1413,7 +1391,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 130 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1428,7 +1406,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1436,145 +1414,146 @@ File balance: exchanges= 0 moved= 0 time= 0.0 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 1.48D+01 - maxproc 2 n = 21 - proc grid 1 X 2 Loading old vectors from job with title : test4 MPWB1K/6-31+G* HF optimization - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 5 e - + Orbital symmetries: - + 1 a1 2 a1 3 a1 4 e 5 e 6 a1 7 a1 8 e 9 e 10 a1 11 a1 12 e 13 e 14 a1 15 a1 - - Time after variat. SCF: 1.6 - Time prior to 1st pass: 1.6 + + Time after variat. SCF: 0.8 + Time prior to 1st pass: 0.8 #quartets = 1.540D+03 #integrals = 6.810D+03 #direct = 0.0% #cached =100.0% - Integral file = ./dft_mpwb1khf.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpwb1khf.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11291 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./dft_mpwb1khf.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpwb1khf.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 60217 + Max. records in memory = 8 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.79 12790211 - Stack Space remaining (MW): 13.11 13106983 + Heap Space remaining (MW): 16.15 16153016 + Stack Space remaining (MW): 16.38 16383783 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -100.4069081618 -1.06D+02 1.50D-04 1.24D-05 1.7 - d= 0,ls=0.0,diis 2 -100.4069093566 -1.19D-06 4.19D-05 3.56D-06 1.7 - d= 0,ls=0.0,diis 3 -100.4069095547 -1.98D-07 1.68D-05 9.02D-07 1.8 - d= 0,ls=0.0,diis 4 -100.4069096256 -7.09D-08 1.98D-06 6.44D-09 1.8 + d= 0,ls=0.0,diis 1 -100.4069081701 -1.06D+02 1.50D-04 1.24D-05 0.9 + d= 0,ls=0.0,diis 2 -100.4069093649 -1.19D-06 4.19D-05 3.56D-06 0.9 + d= 0,ls=0.0,diis 3 -100.4069095629 -1.98D-07 1.68D-05 9.02D-07 0.9 + d= 0,ls=0.0,diis 4 -100.4069096339 -7.09D-08 1.98D-06 6.44D-09 0.9 - Total DFT energy = -100.406909625630 - One electron energy = -150.360020359101 - Coulomb energy = 55.587697029318 - Exchange-Corr. energy = -10.783718243708 - Nuclear repulsion energy = 5.149131947861 + Total DFT energy = -100.406909633859 + One electron energy = -150.360020399641 + Coulomb energy = 55.587697094328 + Exchange-Corr. energy = -10.783718273243 + Nuclear repulsion energy = 5.149131944697 Numeric. integr. density = 9.999999982700 - Total iterative time = 0.3s + Total iterative time = 0.1s + - DFT Final Molecular Orbital Analysis ------------------------------------ - + + Vector 1 Occ=2.000000D+00 E=-2.519218D+01 Symmetry=a1 + MO Center= -1.5D-21, -2.4D-21, 7.1D-02, r^2= 1.2D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.993485 1 F s + Vector 2 Occ=2.000000D+00 E=-1.328789D+00 Symmetry=a1 - MO Center= 9.5D-17, 1.8D-16, -6.7D-02, r^2= 3.7D-01 + MO Center= 3.3D-19, -1.2D-18, -6.7D-02, r^2= 3.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -0.532976 1 F s 6 -0.405377 1 F s 1 0.222780 1 F s - + Vector 3 Occ=2.000000D+00 E=-6.251377D-01 Symmetry=a1 - MO Center= 1.9D-16, -7.6D-19, -9.0D-03, r^2= 5.9D-01 + MO Center= 4.4D-17, 1.5D-18, -9.0D-03, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.564558 1 F pz 9 0.328885 1 F pz - 20 -0.262005 2 H s 6 0.216306 1 F s - + 5 -0.564558 1 F pz 9 -0.328885 1 F pz + 20 0.262005 2 H s 6 -0.216306 1 F s + Vector 4 Occ=2.000000D+00 E=-4.916936D-01 Symmetry=e - MO Center= -2.8D-16, 1.6D-17, 5.5D-02, r^2= 4.9D-01 + MO Center= 2.1D-17, -2.3D-17, 5.5D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.663806 1 F px 7 0.432641 1 F px - + 4 0.659246 1 F py 8 0.429668 1 F py + Vector 5 Occ=2.000000D+00 E=-4.916936D-01 Symmetry=e - MO Center= 7.1D-18, -2.3D-16, 5.5D-02, r^2= 4.9D-01 + MO Center= 2.5D-17, 4.7D-18, 5.5D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.663806 1 F py 8 -0.432641 1 F py - + 3 -0.659246 1 F px 7 -0.429668 1 F px + Vector 6 Occ=0.000000D+00 E= 8.904425D-02 Symmetry=a1 - MO Center= 2.2D-15, 8.2D-16, -8.5D-01, r^2= 2.0D+00 + MO Center= 6.3D-18, 1.2D-17, -8.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.175311 1 F s 21 -0.762976 2 H s 10 -0.673017 1 F s 9 -0.353587 1 F pz 5 -0.264148 1 F pz 20 -0.165882 2 H s 13 0.164373 1 F pz - + Vector 7 Occ=0.000000D+00 E= 2.283666D-01 Symmetry=a1 - MO Center= -5.8D-14, -2.3D-14, 8.5D-01, r^2= 2.9D+00 + MO Center= -6.8D-18, 1.4D-17, 8.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.170965 1 F s 6 -0.811268 1 F s 13 0.806842 1 F pz 9 -0.417095 1 F pz 21 -0.350997 2 H s 5 -0.211334 1 F pz - + Vector 8 Occ=0.000000D+00 E= 2.366011D-01 Symmetry=e - MO Center= 6.4D-17, -1.8D-16, 7.1D-02, r^2= 3.8D+00 + MO Center= 4.6D-20, -2.0D-18, 7.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -1.116065 1 F py 11 0.414105 1 F px - 8 0.409111 1 F py 4 0.224292 1 F py - 7 -0.151797 1 F px - + 11 -1.190126 1 F px 7 0.436259 1 F px + 3 0.239176 1 F px + Vector 9 Occ=0.000000D+00 E= 2.366011D-01 Symmetry=e - MO Center= 5.7D-14, 2.1D-14, 7.1D-02, r^2= 3.8D+00 + MO Center= -3.8D-18, -6.1D-19, 7.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -1.116065 1 F px 12 -0.414105 1 F py - 7 0.409111 1 F px 3 0.224292 1 F px - 8 0.151797 1 F py - + 12 -1.190126 1 F py 8 0.436259 1 F py + 4 0.239176 1 F py + Vector 10 Occ=0.000000D+00 E= 2.850992D-01 Symmetry=a1 - MO Center= -5.6D-16, 1.2D-15, -1.6D-01, r^2= 3.7D+00 + MO Center= 8.3D-18, 8.2D-18, -1.6D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -3.477437 2 H s 10 3.007691 1 F s 13 -2.087486 1 F pz 9 -0.190356 1 F pz 20 -0.183887 2 H s 6 -0.151311 1 F s - + Vector 11 Occ=0.000000D+00 E= 1.042552D+00 Symmetry=a1 - MO Center= 1.6D-17, 1.5D-17, -7.8D-01, r^2= 1.3D+00 + MO Center= -2.0D-17, -9.6D-18, -7.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 2.899776 2 H s 10 -1.572332 1 F s @@ -1582,25 +1561,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 -1.022714 1 F s 2 0.566787 1 F s 5 -0.479193 1 F pz 14 0.289865 1 F dxx 17 0.289865 1 F dyy - + Vector 12 Occ=0.000000D+00 E= 1.542874D+00 Symmetry=e - MO Center= -2.2D-16, -7.1D-16, 1.9D-02, r^2= 1.3D+00 + MO Center= 1.6D-16, 2.4D-16, 1.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.382856 1 F px 3 0.935001 1 F px - 11 0.639035 1 F px 8 0.296335 1 F py - 16 0.209884 1 F dxz 4 -0.200363 1 F py - + 8 -1.374701 1 F py 4 0.929487 1 F py + 12 0.635267 1 F py 7 0.332116 1 F px + 3 -0.224556 1 F px 18 0.208646 1 F dyz + 11 -0.153475 1 F px + Vector 13 Occ=0.000000D+00 E= 1.542874D+00 Symmetry=e - MO Center= -3.5D-18, -4.0D-16, 1.9D-02, r^2= 1.3D+00 + MO Center= 2.2D-15, 6.4D-16, 1.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.382856 1 F py 4 -0.935001 1 F py - 12 -0.639035 1 F py 7 0.296335 1 F px - 18 -0.209884 1 F dyz 3 -0.200363 1 F px - + 7 1.374701 1 F px 3 -0.929487 1 F px + 11 -0.635267 1 F px 8 0.332116 1 F py + 4 -0.224556 1 F py 16 -0.208646 1 F dxz + 12 -0.153475 1 F py + Vector 14 Occ=0.000000D+00 E= 1.586963D+00 Symmetry=a1 - MO Center= 4.0D-19, -1.2D-17, 3.4D-01, r^2= 1.2D+00 + MO Center= -7.6D-16, -3.9D-16, 3.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.494401 1 F pz 13 -0.844183 1 F pz @@ -1608,16 +1589,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 20 0.510842 2 H s 10 0.338325 1 F s 19 0.262460 1 F dzz 17 -0.164864 1 F dyy 14 -0.164864 1 F dxx - + Vector 15 Occ=0.000000D+00 E= 1.675742D+00 Symmetry=a1 - MO Center= -5.4D-17, 2.5D-18, 1.5D-01, r^2= 1.7D+00 + MO Center= -1.8D-15, -7.8D-16, 1.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -4.957734 1 F s 2 2.283805 1 F s - 10 1.633014 1 F s 19 1.136290 1 F dzz - 17 0.733848 1 F dyy 14 0.733848 1 F dxx - 21 -0.455816 2 H s 20 0.254254 2 H s - + 6 4.957734 1 F s 2 -2.283805 1 F s + 10 -1.633014 1 F s 19 -1.136290 1 F dzz + 17 -0.733848 1 F dyy 14 -0.733848 1 F dxx + 21 0.455816 2 H s 20 -0.254254 2 H s + center of mass -------------- @@ -1625,30 +1606,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 2.923842555343 0.000000000000 0.000000000000 - 0.000000000000 2.923842555343 0.000000000000 + 2.923842558937 0.000000000000 0.000000000000 + 0.000000000000 2.923842558937 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.805453 -0.198113 -0.198113 -0.409226 - + 2 2 0 0 -4.339004 -2.169502 -2.169502 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -4.339004 -2.169502 -2.169502 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -2.600771 -2.683527 -2.683527 2.766283 - - Parallel integral file used 2 records with 0 large values + + Parallel integral file used 4 records with 0 large values Line search: step= 1.00 grad=-7.9D-06 hess= 4.7D-06 energy= -100.406910 mode=accept @@ -1657,66 +1638,67 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 2 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 F 9.0000 0.00000000 0.00000000 0.07083784 2 H 1.0000 0.00000000 0.00000000 -0.85409384 - + Atomic Mass ----------- - + F 18.998400 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 5.1491319479 + + Effective nuclear repulsion energy (a.u.) 5.1491319447 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.4092263935 - + 0.0000000000 0.0000000000 -0.4092263892 + Symmetry information -------------------- - + Group name C4v Group number 18 Group order 8 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + + NWChem DFT Module ----------------- - - + + test4 MPWB1K/6-31+G* HF optimization - - + + The DFT is already converged - Total DFT energy = -100.406909625630 + Total DFT energy = -100.406909633859 + + - - NWChem DFT Gradient Module -------------------------- - - + + test4 MPWB1K/6-31+G* HF optimization - - + + charge = 0.00 wavefunction = closed shell @@ -1730,18 +1712,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 x y z x y z 1 F 0.000000 0.000000 0.133864 0.000000 0.000000 -0.000414 2 H 0.000000 0.000000 -1.614003 0.000000 0.000000 0.000414 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.04 | + | CPU | 0.00 | 0.02 | ---------------------------------------- - | WALL | 0.00 | 0.04 | + | WALL | 0.00 | 0.02 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -100.40690963 -3.1D-06 0.00041 0.00041 0.00114 0.00198 3.0 +@ 2 -100.40690963 -3.1D-06 0.00041 0.00041 0.00114 0.00198 1.6 ok ok @@ -1750,20 +1732,21 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.92493 -0.00041 - + + NWChem DFT Module ----------------- - - + + test4 MPWB1K/6-31+G* HF optimization - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1781,14 +1764,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- MPWB1K Method XC Functional Hartree-Fock (Exact) Exchange 0.440 mPW91 Exchange Functional 0.560 B95 Correlation Potential 1.000 - + Grid Information ---------------- Grid used for XC integration: fine @@ -1801,7 +1784,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 130 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1816,7 +1799,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1824,188 +1807,191 @@ File balance: exchanges= 0 moved= 0 time= 0.0 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 1.48D+01 - maxproc 2 n = 21 - proc grid 1 X 2 Loading old vectors from job with title : test4 MPWB1K/6-31+G* HF optimization - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 5 e - + Orbital symmetries: - + 1 a1 2 a1 3 a1 4 e 5 e 6 a1 7 a1 8 e 9 e 10 a1 11 a1 12 e 13 e 14 a1 15 a1 - - Time after variat. SCF: 2.0 - Time prior to 1st pass: 2.0 + + Time after variat. SCF: 1.0 + Time prior to 1st pass: 1.0 #quartets = 1.540D+03 #integrals = 6.810D+03 #direct = 0.0% #cached =100.0% - Integral file = ./dft_mpwb1khf.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpwb1khf.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 11291 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./dft_mpwb1khf.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_mpwb1khf.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 15 Max. recs in file = 60217 + Max. records in memory = 8 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.79 12790211 - Stack Space remaining (MW): 13.11 13106983 + Heap Space remaining (MW): 16.15 16153016 + Stack Space remaining (MW): 16.38 16383783 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -100.4069097225 -1.06D+02 2.59D-05 3.68D-07 2.2 - d= 0,ls=0.0,diis 2 -100.4069097575 -3.50D-08 7.19D-06 1.06D-07 2.2 + d= 0,ls=0.0,diis 1 -100.4069097308 -1.06D+02 2.59D-05 3.68D-07 1.1 + d= 0,ls=0.0,diis 2 -100.4069097658 -3.50D-08 7.19D-06 1.06D-07 1.1 - Total DFT energy = -100.406909757523 - One electron energy = -150.355846008240 - Coulomb energy = 55.585212265445 - Exchange-Corr. energy = -10.783406861781 - Nuclear repulsion energy = 5.147130847051 + Total DFT energy = -100.406909765751 + One electron energy = -150.355846048860 + Coulomb energy = 55.585212330503 + Exchange-Corr. energy = -10.783406891322 + Nuclear repulsion energy = 5.147130843929 Numeric. integr. density = 9.999999983084 - Total iterative time = 0.2s + Total iterative time = 0.1s + - DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 2 Occ=2.000000D+00 E=-1.328690D+00 Symmetry=a1 - MO Center= -1.0D-16, 8.0D-17, -6.7D-02, r^2= 3.7D-01 + + Vector 1 Occ=2.000000D+00 E=-2.519226D+01 Symmetry=a1 + MO Center= 6.0D-21, -3.7D-21, 7.1D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.532991 1 F s 6 0.405482 1 F s - 1 -0.222793 1 F s - + 1 -0.993486 1 F s + + Vector 2 Occ=2.000000D+00 E=-1.328690D+00 Symmetry=a1 + MO Center= 2.4D-18, -4.4D-19, -6.7D-02, r^2= 3.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.532991 1 F s 6 -0.405482 1 F s + 1 0.222793 1 F s + Vector 3 Occ=2.000000D+00 E=-6.250604D-01 Symmetry=a1 - MO Center= 2.9D-17, -3.9D-16, -9.0D-03, r^2= 5.9D-01 + MO Center= -1.2D-17, 6.9D-17, -9.0D-03, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -0.564541 1 F pz 9 -0.328944 1 F pz - 20 0.261977 2 H s 6 -0.216143 1 F s - + 20 0.261977 2 H s 6 -0.216142 1 F s + Vector 4 Occ=2.000000D+00 E=-4.916814D-01 Symmetry=e - MO Center= 2.0D-19, 1.1D-16, 5.5D-02, r^2= 4.9D-01 + MO Center= 3.4D-19, -6.2D-19, 5.5D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.664631 1 F py 8 -0.433161 1 F py - + 4 0.598487 1 F py 8 0.390053 1 F py + 3 -0.289123 1 F px 7 -0.188430 1 F px + Vector 5 Occ=2.000000D+00 E=-4.916814D-01 Symmetry=e - MO Center= 2.0D-16, 2.2D-18, 5.5D-02, r^2= 4.9D-01 + MO Center= 4.8D-17, 6.3D-17, 5.5D-02, r^2= 4.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.664631 1 F px 7 0.433161 1 F px - + 3 0.598487 1 F px 7 0.390053 1 F px + 4 0.289123 1 F py 8 0.188430 1 F py + Vector 6 Occ=0.000000D+00 E= 8.893947D-02 Symmetry=a1 - MO Center= -6.7D-16, -2.4D-16, -8.5D-01, r^2= 2.0D+00 + MO Center= -3.6D-18, -7.9D-18, -8.5D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -1.174735 1 F s 21 0.764493 2 H s 10 0.671283 1 F s 9 0.353796 1 F pz 5 0.264372 1 F pz 20 0.166092 2 H s 13 -0.163466 1 F pz - + Vector 7 Occ=0.000000D+00 E= 2.283585D-01 Symmetry=a1 - MO Center= 7.3D-15, 1.0D-14, 8.5D-01, r^2= 2.9D+00 + MO Center= -1.1D-17, 1.7D-17, 8.5D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 -1.172985 1 F s 6 0.811797 1 F s 13 -0.805452 1 F pz 9 0.417100 1 F pz 21 0.352825 2 H s 5 0.211382 1 F pz - + Vector 8 Occ=0.000000D+00 E= 2.366041D-01 Symmetry=e - MO Center= 1.7D-15, -1.1D-15, 7.1D-02, r^2= 3.8D+00 + MO Center= 1.2D-17, -3.2D-18, 7.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 -0.989716 1 F px 12 0.661470 1 F py - 7 0.362795 1 F px 8 -0.242472 1 F py - 3 0.198906 1 F px - + 11 1.178728 1 F px 7 -0.432081 1 F px + 3 -0.236892 1 F px 12 -0.166370 1 F py + Vector 9 Occ=0.000000D+00 E= 2.366041D-01 Symmetry=e - MO Center= -8.9D-15, -1.3D-14, 7.1D-02, r^2= 3.8D+00 + MO Center= -7.9D-18, -3.0D-17, 7.1D-02, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 -0.989716 1 F py 11 -0.661470 1 F px - 8 0.362795 1 F py 7 0.242472 1 F px - 4 0.198906 1 F py - + 12 1.178728 1 F py 8 -0.432081 1 F py + 4 -0.236892 1 F py 11 0.166370 1 F px + Vector 10 Occ=0.000000D+00 E= 2.850456D-01 Symmetry=a1 - MO Center= 5.3D-16, 4.7D-15, -1.5D-01, r^2= 3.7D+00 + MO Center= -1.7D-17, -4.8D-19, -1.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 3.474475 2 H s 10 -3.005831 1 F s - 13 2.087657 1 F pz 9 0.189537 1 F pz - 20 0.183848 2 H s 6 0.152624 1 F s - + 21 -3.474475 2 H s 10 3.005831 1 F s + 13 -2.087657 1 F pz 9 -0.189537 1 F pz + 20 -0.183848 2 H s 6 -0.152624 1 F s + Vector 11 Occ=0.000000D+00 E= 1.042052D+00 Symmetry=a1 - MO Center= -3.7D-17, 1.5D-17, -7.8D-01, r^2= 1.3D+00 + MO Center= -4.4D-18, 2.1D-18, -7.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 -2.898846 2 H s 10 1.571451 1 F s 20 1.166242 2 H s 13 -1.042645 1 F pz 6 1.022433 1 F s 2 -0.566598 1 F s - 5 0.479032 1 F pz 17 -0.289731 1 F dyy + 5 0.479031 1 F pz 17 -0.289731 1 F dyy 14 -0.289731 1 F dxx - + Vector 12 Occ=0.000000D+00 E= 1.542878D+00 Symmetry=e - MO Center= 2.2D-16, -2.7D-16, 1.9D-02, r^2= 1.3D+00 + MO Center= 8.6D-17, 4.0D-16, 1.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.170345 1 F py 7 -0.794004 1 F px - 4 -0.791304 1 F py 12 -0.540831 1 F py - 3 0.536849 1 F px 11 0.366920 1 F px - 18 -0.177554 1 F dyz - + 7 1.126478 1 F px 8 -0.855101 1 F py + 3 -0.761644 1 F px 4 0.578158 1 F py + 11 -0.520560 1 F px 12 0.395153 1 F py + 16 -0.170899 1 F dxz + Vector 13 Occ=0.000000D+00 E= 1.542878D+00 Symmetry=e - MO Center= 2.1D-16, -1.6D-16, 1.9D-02, r^2= 1.3D+00 + MO Center= 2.7D-16, 2.9D-16, 1.9D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.170345 1 F px 8 0.794004 1 F py - 3 -0.791304 1 F px 11 -0.540831 1 F px - 4 -0.536849 1 F py 12 -0.366920 1 F py - 16 -0.177554 1 F dxz - + 8 -1.126478 1 F py 7 -0.855101 1 F px + 4 0.761644 1 F py 3 0.578158 1 F px + 12 0.520560 1 F py 11 0.395153 1 F px + 18 0.170899 1 F dyz + Vector 14 Occ=0.000000D+00 E= 1.587094D+00 Symmetry=a1 - MO Center= 1.6D-17, -2.3D-18, 3.4D-01, r^2= 1.2D+00 + MO Center= -1.5D-17, -3.0D-16, 3.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.494185 1 F pz 13 0.844330 1 F pz - 5 0.834299 1 F pz 21 0.595573 2 H s - 20 -0.510477 2 H s 10 -0.337012 1 F s - 19 -0.261491 1 F dzz 14 0.165726 1 F dxx - 17 0.165726 1 F dyy - + 9 1.494185 1 F pz 13 -0.844330 1 F pz + 5 -0.834299 1 F pz 21 -0.595573 2 H s + 20 0.510477 2 H s 10 0.337012 1 F s + 19 0.261491 1 F dzz 17 -0.165726 1 F dyy + 14 -0.165726 1 F dxx + Vector 15 Occ=0.000000D+00 E= 1.675810D+00 Symmetry=a1 - MO Center= -6.2D-17, 1.1D-16, 1.5D-01, r^2= 1.7D+00 + MO Center= 3.4D-18, 1.0D-16, 1.5D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 4.957610 1 F s 2 -2.283719 1 F s 10 -1.633987 1 F s 19 -1.136642 1 F dzz - 14 -0.733615 1 F dxx 17 -0.733615 1 F dyy + 17 -0.733615 1 F dyy 14 -0.733615 1 F dxx 21 0.457390 2 H s 20 -0.254904 2 H s - + center of mass -------------- @@ -2013,30 +1999,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 moments of inertia (a.u.) ------------------ - 2.926116459479 0.000000000000 0.000000000000 - 0.000000000000 2.926116459479 0.000000000000 + 2.926116463030 0.000000000000 0.000000000000 + 0.000000000000 2.926116463030 0.000000000000 0.000000000000 0.000000000000 0.000000000000 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.805764 -0.199628 -0.199628 -0.406508 - + 2 2 0 0 -4.339195 -2.169597 -2.169597 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -4.339195 -2.169597 -2.169597 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -2.600287 -2.684244 -2.684244 2.768200 - - Parallel integral file used 2 records with 0 large values + + Parallel integral file used 4 records with 0 large values Line search: step= 1.00 grad=-2.8D-07 hess= 1.5D-07 energy= -100.406910 mode=accept @@ -2045,66 +2031,67 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Step 3 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 F 9.0000 0.00000000 0.00000000 0.07101764 2 H 1.0000 0.00000000 0.00000000 -0.85427364 - + Atomic Mass ----------- - + F 18.998400 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 5.1471308471 + + Effective nuclear repulsion energy (a.u.) 5.1471308439 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.4065082509 - + 0.0000000000 0.0000000000 -0.4065082467 + Symmetry information -------------------- - + Group name C4v Group number 18 Group order 8 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + + NWChem DFT Module ----------------- - - + + test4 MPWB1K/6-31+G* HF optimization - - + + The DFT is already converged - Total DFT energy = -100.406909757523 + Total DFT energy = -100.406909765751 + + - - NWChem DFT Gradient Module -------------------------- - - + + test4 MPWB1K/6-31+G* HF optimization - - + + charge = 0.00 wavefunction = closed shell @@ -2118,18 +2105,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 x y z x y z 1 F 0.000000 0.000000 0.134204 0.000000 0.000000 0.000012 2 H 0.000000 0.000000 -1.614343 0.000000 0.000000 -0.000012 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.04 | + | CPU | 0.00 | 0.02 | ---------------------------------------- - | WALL | 0.00 | 0.04 | + | WALL | 0.00 | 0.02 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -100.40690976 -1.3D-07 0.00001 0.00001 0.00020 0.00034 3.6 +@ 3 -100.40690977 -1.3D-07 0.00001 0.00001 0.00020 0.00034 1.9 ok ok ok ok @@ -2138,11 +2125,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.92529 0.00001 - + ---------------------- Optimization converged @@ -2151,7 +2138,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -100.40690976 -1.3D-07 0.00001 0.00001 0.00020 0.00034 3.6 +@ 3 -100.40690977 -1.3D-07 0.00001 0.00001 0.00020 0.00034 1.9 ok ok ok ok @@ -2160,65 +2147,65 @@ File balance: exchanges= 0 moved= 0 time= 0.0 -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.92529 0.00001 - - - + + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 F 9.0000 0.00000000 0.00000000 0.07101764 2 H 1.0000 0.00000000 0.00000000 -0.85427364 - + Atomic Mass ----------- - + F 18.998400 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 5.1471308471 + + Effective nuclear repulsion energy (a.u.) 5.1471308439 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.4065082509 - + 0.0000000000 0.0000000000 -0.4065082467 + Symmetry information -------------------- - + Group name C4v Group number 18 Group order 8 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 0.92529 -0.05378 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -2232,13 +2219,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 2.3s wall: 3.6s - - - NWChem Input Module - ------------------- - - + Task times cpu: 1.2s wall: 1.8s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -2249,58 +2230,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 663 663 1.76e+04 3783 1814 4 0 0 -number of processes/call 1.01e+00 1.04e+00 1.10e+00 2.00e+00 0.00e+00 -bytes total: 6.83e+06 1.93e+06 3.08e+06 1.60e+02 0.00e+00 0.00e+00 -bytes remote: 6.54e+05 2.34e+05 3.19e+05 6.40e+01 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 120120 bytes - - - - - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.7" (2005), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. - - - CITATION - -------- - - Please use the following citation when publishing results - obtained with NWChem: - - E. Apra, T. L. Windus, T. P. Straatsma, E. J. Bylaska, W. de Jong, K. Kowalski - S. Hirata, M. Valiev, M. T. Hackler, Y. Zhao, - R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, - V. Tipparaju, M. Krishnan, A. A. Auer, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, - B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.7" (2005), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. - - - Aggregate GFloating-point ops: 2.59 - Aggregate GFLOPS (Real_time): 0.72 - Aggregate GFLOPS (Proc_time): 1.09 - Average GFLOPS: 0.36 - Max GFLOPS: 0.39 - Min GFLOPS: 0.33 - - Total times cpu: 2.4s wall: 3.6s +calls: 805 805 1.07e+04 2253 830 0 0 696 +number of processes/call 1.27e+00 1.34e+00 1.03e+00 0.00e+00 0.00e+00 +bytes total: 4.93e+06 1.63e+06 1.42e+06 0.00e+00 0.00e+00 5.57e+03 +bytes remote: 7.95e+05 3.08e+05 7.19e+04 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 103968 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -2309,8 +2243,47 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 25 51 + maximum number of blocks 25 52 current total bytes 0 0 - maximum total bytes 2535736 45090352 - maximum total K-bytes 2536 45091 - maximum total M-bytes 3 46 + maximum total bytes 1847744 22510328 + maximum total K-bytes 1848 22511 + maximum total M-bytes 2 23 + + + NWChem Input Module + ------------------- + + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + + Total times cpu: 1.2s wall: 1.9s diff --git a/QA/tests/dft_ozone/dft_ozone.out b/QA/tests/dft_ozone/dft_ozone.out index 3058ac4a21..d2911b529d 100644 --- a/QA/tests/dft_ozone/dft_ozone.out +++ b/QA/tests/dft_ozone/dft_ozone.out @@ -1,5 +1,5 @@ argument 1 = dft_ozone.nw - + ============================== echo of input deck ============================== @@ -23,7 +23,7 @@ basis noprint O library 6-31g* end -dft; grid fine; convergence density 1d-6; end +dft; grid fine; convergence energy 1d-9; end title "Ozone --- case t1: in-core DFT energy (LDA/LSD)" task dft energy @@ -70,89 +70,53 @@ task dft gradient - - - Northwest Computational Chemistry Package (NWChem) 4.6 + + + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, - 1999, 2000, 2001, 2002, 2003, 2004 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = twix - program = /home/edo/nw46/nwchem-4.6/bin/LINUX/nwchem - date = Wed May 5 21:03:38 2004 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:35:02 2010 - compiled = Wed May 5 13:58:45 PDT 2004 - source = /home/edo/nwchem-4.6 - nwchem branch = 4.6 + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev + nwchem branch = Development input = dft_ozone.nw prefix = dft_ozone. - data base = ./dft_ozone.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_ozone.db status = startup - nproc = 2 + nproc = 4 time left = -1s @@ -160,42 +124,49 @@ task dft gradient Memory information ------------------ - heap = 13107194 doubles = 100.0 Mbytes - stack = 13107187 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428781 doubles = 400.0 Mbytes - verify = yes - hardfail = no + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + Turning off AUTOSYM since SYMMETRY directive was detected! - - Ozone --- case t1: in-core DFT energy (LDA/LSD) - ----------------------------------------------- - + + library name resolved from: .nwchemrc + library file name is: + + Ozone --- case t1: in-core DFT energy (LDA/LSD) + ----------------------------------------------- + NWChem DFT Module ----------------- - - + + Ozone --- case t1: in-core DFT energy (LDA/LSD) - - + + Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + tol_rho modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -210,15 +181,15 @@ task dft gradient Maximum number of iterations: 30 AO basis - number of functions: 45 number of shells: 18 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-06 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.000 local VWN V Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: fine @@ -230,7 +201,7 @@ task dft gradient Grid pruning is: on Number of quadrature shells: 140 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -245,22 +216,21 @@ task dft gradient dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 1.54D+01 + Schwarz screening/accCoul: 1.00D-10 + - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -224.26305670 - + Non-variational initial energy ------------------------------ @@ -269,247 +239,255 @@ task dft gradient 2-e energy = 156.315103 HOMO = -0.292334 LUMO = -0.121599 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b2 10 a2 11 b2 12 a1 13 b1 14 a1 15 b2 16 a1 17 b2 18 a1 19 a1 20 b1 21 b2 22 a2 - - Time prior to 1st pass: 0.3 - - Integral file = ./dft_ozone.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 13497 - No. of bits per label = 8 No. of bits per value = 64 + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 #quartets = 8.909D+03 #integrals = 1.656D+05 #direct = 0.0% #cached =100.0% + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_ozone.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 20851 + No. of bits per label = 8 No. of bits per value = 64 + + File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./dft_ozone.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_ozone.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 71981 + Max. records in memory = 9 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.65 12646618 - Stack Space remaining (MW): 13.11 13106856 + Heap Space remaining (MW): 16.07 16074697 + Stack Space remaining (MW): 16.38 16383656 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -223.6445486530 -2.96D+02 4.44D-02 2.67D+00 0.8 - d= 0,ls=0.0,diis 2 -222.9848621589 6.60D-01 3.21D-02 1.01D+01 0.9 - d= 0,ls=0.0,diis 3 -223.8308255314 -8.46D-01 5.30D-03 1.78D-01 1.0 - d= 0,ls=0.0,diis 4 -223.8423655890 -1.15D-02 1.97D-03 2.92D-02 1.1 - d= 0,ls=0.0,diis 5 -223.8449255527 -2.56D-03 1.61D-04 1.10D-04 1.3 - d= 0,ls=0.0,diis 6 -223.8449349696 -9.42D-06 3.10D-05 4.63D-06 1.4 - d= 0,ls=0.0,diis 7 -223.8449353933 -4.24D-07 3.24D-06 1.96D-08 1.5 - d= 0,ls=0.0,diis 8 -223.8449353955 -2.18D-09 3.18D-07 3.81D-10 1.6 + d= 0,ls=0.0,diis 1 -223.6445488224 -2.96D+02 4.44D-02 2.67D+00 0.2 + d= 0,ls=0.0,diis 2 -222.9848621241 6.60D-01 3.21D-02 1.01D+01 0.2 + d= 0,ls=0.0,diis 3 -223.8308255146 -8.46D-01 5.30D-03 1.78D-01 0.2 + d= 0,ls=0.0,diis 4 -223.8423655909 -1.15D-02 1.97D-03 2.92D-02 0.3 + d= 0,ls=0.0,diis 5 -223.8449255535 -2.56D-03 1.61D-04 1.10D-04 0.3 + d= 0,ls=0.0,diis 6 -223.8449349703 -9.42D-06 3.10D-05 4.63D-06 0.4 + d= 0,ls=0.0,diis 7 -223.8449353941 -4.24D-07 3.24D-06 1.96D-08 0.4 + d= 0,ls=0.0,diis 8 -223.8449353963 -2.18D-09 3.18D-07 3.81D-10 0.4 + d= 0,ls=0.0,diis 9 -223.8449353963 -3.73D-11 1.96D-08 2.96D-12 0.5 - Total DFT energy = -223.844935395504 - One electron energy = -452.555407991187 - Coulomb energy = 180.133934226184 - Exchange-Corr. energy = -23.985052877439 - Nuclear repulsion energy = 72.561591246938 + Total DFT energy = -223.844935396334 + One electron energy = -452.555425785994 + Coulomb energy = 180.133953822422 + Exchange-Corr. energy = -23.985054679700 + Nuclear repulsion energy = 72.561591246938 - Numeric. integr. density = 23.999999919542 + Numeric. integr. density = 23.999999919561 + + Total iterative time = 0.4s - Total iterative time = 1.4s - DFT Final Molecular Orbital Analysis ------------------------------------ - + + Vector 2 Occ=2.000000D+00 E=-1.872433D+01 Symmetry=b2 + MO Center= 5.0D-36, 1.1D-16, 2.0D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 -0.700506 3 O s 16 0.700506 2 O s + Vector 3 Occ=2.000000D+00 E=-1.872429D+01 Symmetry=a1 - MO Center= 8.5D-24, 2.5D-10, 2.0D-01, r^2= 1.1D+00 + MO Center= -5.7D-40, 3.0D-16, 2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 -0.700675 2 O s 31 -0.700675 3 O s - + 16 0.700675 2 O s 31 0.700675 3 O s + Vector 4 Occ=2.000000D+00 E=-1.320972D+00 Symmetry=a1 - MO Center= -2.3D-19, -3.3D-16, -1.1D-01, r^2= 5.9D-01 + MO Center= -9.3D-20, -3.1D-16, -1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.406213 1 O s 6 0.278608 1 O s - 17 0.201500 2 O s 32 0.201500 3 O s - 1 -0.177524 1 O s - + 2 -0.406213 1 O s 6 -0.278608 1 O s + 17 -0.201500 2 O s 32 -0.201500 3 O s + 1 0.177524 1 O s + Vector 5 Occ=2.000000D+00 E=-1.048222D+00 Symmetry=b2 - MO Center= -3.7D-18, -4.8D-16, -6.7D-02, r^2= 9.4D-01 + MO Center= -9.6D-20, 1.4D-15, -6.7D-02, r^2= 9.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.367580 1 O py 17 0.303660 2 O s 32 -0.303660 3 O s 36 -0.245687 3 O s 21 0.245687 2 O s - - Vector 6 Occ=2.000000D+00 E=-6.729244D-01 Symmetry=a1 - MO Center= -4.0D-18, -2.9D-15, -1.0D-02, r^2= 1.5D+00 + + Vector 6 Occ=2.000000D+00 E=-6.729245D-01 Symmetry=a1 + MO Center= -9.0D-33, 2.8D-16, -1.0D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.462076 1 O s 36 -0.391015 3 O s - 21 -0.391015 2 O s 2 0.333121 1 O s - 17 -0.279157 2 O s 32 -0.279157 3 O s - 5 -0.209568 1 O pz - - Vector 7 Occ=2.000000D+00 E=-5.809424D-01 Symmetry=b1 - MO Center= 9.9D-21, -3.3D-17, -2.0D-01, r^2= 8.7D-01 + 6 -0.462076 1 O s 21 0.391015 2 O s + 36 0.391015 3 O s 2 -0.333121 1 O s + 17 0.279157 2 O s 32 0.279157 3 O s + 5 0.209567 1 O pz + + Vector 7 Occ=2.000000D+00 E=-5.809426D-01 Symmetry=b1 + MO Center= 4.7D-17, 5.8D-16, -2.0D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.561187 1 O px 7 0.291946 1 O px 18 0.245855 2 O px 33 0.245855 3 O px - - Vector 8 Occ=2.000000D+00 E=-5.455278D-01 Symmetry=a1 - MO Center= -3.4D-17, -2.1D-15, -2.0D-01, r^2= 1.4D+00 + + Vector 8 Occ=2.000000D+00 E=-5.455279D-01 Symmetry=a1 + MO Center= -8.9D-17, -4.6D-15, -2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -0.489089 1 O pz 34 -0.266773 3 O py 19 0.266773 2 O py 9 -0.257586 1 O pz - 21 0.250747 2 O s 36 0.250747 3 O s - - Vector 9 Occ=2.000000D+00 E=-5.335436D-01 Symmetry=b2 - MO Center= 4.7D-18, 5.5D-16, 2.4D-01, r^2= 1.8D+00 + 36 0.250747 3 O s 21 0.250747 2 O s + + Vector 9 Occ=2.000000D+00 E=-5.335438D-01 Symmetry=b2 + MO Center= 1.3D-17, 6.1D-15, 2.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.378323 1 O py 21 -0.358316 2 O s - 36 0.358316 3 O s 19 -0.243341 2 O py - 34 -0.243341 3 O py 35 0.217028 3 O pz - 20 -0.217028 2 O pz 17 -0.206292 2 O s - 32 0.206292 3 O s 8 0.152990 1 O py - - Vector 10 Occ=2.000000D+00 E=-3.322426D-01 Symmetry=a2 - MO Center= 2.1D-17, 1.8D-14, 1.8D-01, r^2= 1.6D+00 + 4 -0.378323 1 O py 21 0.358316 2 O s + 36 -0.358316 3 O s 19 0.243341 2 O py + 34 0.243341 3 O py 20 0.217028 2 O pz + 35 -0.217028 3 O pz 17 0.206292 2 O s + 32 -0.206292 3 O s 8 -0.152990 1 O py + + Vector 10 Occ=2.000000D+00 E=-3.322427D-01 Symmetry=a2 + MO Center= 1.1D-16, 1.9D-14, 1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.489522 2 O px 33 0.489522 3 O px 22 -0.324384 2 O px 37 0.324384 3 O px - - Vector 11 Occ=2.000000D+00 E=-2.835496D-01 Symmetry=b2 - MO Center= -2.3D-18, 1.8D-15, 1.6D-01, r^2= 1.6D+00 + + Vector 11 Occ=2.000000D+00 E=-2.835498D-01 Symmetry=b2 + MO Center= 3.6D-18, 1.9D-15, 1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -0.358732 2 O pz 35 0.358732 3 O pz - 34 0.351471 3 O py 19 0.351471 2 O py - 38 0.239594 3 O py 23 0.239594 2 O py - 24 -0.237918 2 O pz 39 0.237918 3 O pz - - Vector 12 Occ=2.000000D+00 E=-2.671375D-01 Symmetry=a1 - MO Center= 2.9D-17, 3.3D-15, 6.6D-02, r^2= 1.5D+00 + 20 0.358732 2 O pz 35 -0.358732 3 O pz + 19 -0.351471 2 O py 34 -0.351471 3 O py + 23 -0.239594 2 O py 38 -0.239594 3 O py + 24 0.237918 2 O pz 39 -0.237918 3 O pz + + Vector 12 Occ=2.000000D+00 E=-2.671376D-01 Symmetry=a1 + MO Center= -8.8D-18, -5.2D-15, 6.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.447369 2 O pz 35 0.447369 3 O pz - 6 0.325789 1 O s 24 0.313660 2 O pz - 39 0.313660 3 O pz 5 -0.308227 1 O pz - 9 -0.184279 1 O pz - - Vector 13 Occ=0.000000D+00 E=-1.949387D-01 Symmetry=b1 - MO Center= 1.7D-16, -1.8D-14, 1.3D-02, r^2= 1.4D+00 + 35 -0.447369 3 O pz 20 -0.447369 2 O pz + 6 -0.325789 1 O s 39 -0.313660 3 O pz + 24 -0.313660 2 O pz 5 0.308227 1 O pz + 9 0.184279 1 O pz + + Vector 13 Occ=0.000000D+00 E=-1.949388D-01 Symmetry=b1 + MO Center= -1.4D-21, -1.9D-14, 1.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.503319 1 O px 33 -0.427750 3 O px - 18 -0.427750 2 O px 7 0.353188 1 O px - 37 -0.337378 3 O px 22 -0.337378 2 O px - - Vector 14 Occ=0.000000D+00 E= 9.784225D-02 Symmetry=a1 - MO Center= 6.2D-17, 4.2D-15, 7.7D-02, r^2= 1.4D+00 + 3 -0.503319 1 O px 33 0.427750 3 O px + 18 0.427750 2 O px 7 -0.353188 1 O px + 37 0.337378 3 O px 22 0.337378 2 O px + + Vector 14 Occ=0.000000D+00 E= 9.784206D-02 Symmetry=a1 + MO Center= 1.0D-16, -1.1D-14, 7.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.455676 1 O s 21 -0.679890 2 O s - 36 -0.679890 3 O s 9 0.678385 1 O pz - 23 0.643196 2 O py 38 -0.643196 3 O py - 5 0.442474 1 O pz 19 0.418210 2 O py - 34 -0.418210 3 O py 2 0.318200 1 O s - + 6 -1.455676 1 O s 36 0.679890 3 O s + 21 0.679890 2 O s 9 -0.678384 1 O pz + 38 0.643196 3 O py 23 -0.643196 2 O py + 5 -0.442474 1 O pz 34 0.418210 3 O py + 19 -0.418210 2 O py 2 -0.318200 1 O s + Vector 15 Occ=0.000000D+00 E= 1.890472D-01 Symmetry=b2 - MO Center= -4.7D-17, -3.8D-15, -1.1D-01, r^2= 1.3D+00 + MO Center= 8.0D-17, 1.0D-14, -1.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.087977 1 O py 36 -0.738751 3 O s - 21 0.738751 2 O s 4 -0.676015 1 O py - 38 -0.510876 3 O py 23 -0.510876 2 O py - 39 0.467465 3 O pz 24 -0.467465 2 O pz - 35 0.286645 3 O pz 20 -0.286645 2 O pz - - Vector 16 Occ=0.000000D+00 E= 5.531901D-01 Symmetry=a1 - MO Center= -2.8D-17, -3.2D-15, -3.3D-01, r^2= 1.8D+00 + 8 -1.087977 1 O py 21 0.738751 2 O s + 36 -0.738751 3 O s 4 -0.676015 1 O py + 23 -0.510876 2 O py 38 -0.510876 3 O py + 24 -0.467465 2 O pz 39 0.467465 3 O pz + 20 -0.286645 2 O pz 35 0.286645 3 O pz + + Vector 16 Occ=0.000000D+00 E= 5.531900D-01 Symmetry=a1 + MO Center= -5.9D-17, 1.1D-16, -3.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.474339 3 O s 21 1.474339 2 O s - 9 -0.878871 1 O pz 38 0.661745 3 O py - 23 -0.661745 2 O py 32 -0.612943 3 O s - 17 -0.612943 2 O s 2 -0.591243 1 O s - 6 -0.406564 1 O s 13 -0.380169 1 O dyy - - Vector 17 Occ=0.000000D+00 E= 6.507313D-01 Symmetry=b2 - MO Center= -9.5D-17, 1.9D-15, -6.3D-02, r^2= 3.1D+00 + 21 -1.474339 2 O s 36 -1.474339 3 O s + 9 0.878871 1 O pz 23 0.661745 2 O py + 38 -0.661745 3 O py 32 0.612943 3 O s + 17 0.612943 2 O s 2 0.591243 1 O s + 6 0.406564 1 O s 13 0.380169 1 O dyy + + Vector 17 Occ=0.000000D+00 E= 6.507312D-01 Symmetry=b2 + MO Center= 1.3D-16, 1.7D-16, -6.3D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.738538 1 O py 38 0.813903 3 O py - 23 0.813903 2 O py 17 -0.471155 2 O s - 32 0.471155 3 O s 39 -0.441413 3 O pz - 24 0.441413 2 O pz 4 -0.408353 1 O py - 34 -0.360074 3 O py 19 -0.360074 2 O py - - Vector 18 Occ=0.000000D+00 E= 6.678916D-01 Symmetry=a1 - MO Center= 3.1D-17, -1.1D-15, 3.4D-01, r^2= 2.9D+00 + 8 -1.738537 1 O py 23 -0.813903 2 O py + 38 -0.813903 3 O py 17 0.471155 2 O s + 32 -0.471155 3 O s 24 -0.441414 2 O pz + 39 0.441414 3 O pz 4 0.408352 1 O py + 34 0.360074 3 O py 19 0.360074 2 O py + + Vector 18 Occ=0.000000D+00 E= 6.678915D-01 Symmetry=a1 + MO Center= -3.7D-17, 5.8D-15, 3.4D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.371970 1 O s 9 1.019885 1 O pz - 38 -0.703745 3 O py 23 0.703745 2 O py - 39 0.535832 3 O pz 24 0.535832 2 O pz - 17 -0.459147 2 O s 32 -0.459147 3 O s - 5 -0.386339 1 O pz 35 -0.372150 3 O pz - - Vector 19 Occ=0.000000D+00 E= 6.845303D-01 Symmetry=b1 - MO Center= 3.0D-17, -2.3D-15, -1.4D-01, r^2= 1.7D+00 + 6 -1.371970 1 O s 9 -1.019885 1 O pz + 23 -0.703745 2 O py 38 0.703745 3 O py + 39 -0.535832 3 O pz 24 -0.535832 2 O pz + 32 0.459147 3 O s 17 0.459147 2 O s + 5 0.386340 1 O pz 20 0.372150 2 O pz + + Vector 19 Occ=0.000000D+00 E= 6.845302D-01 Symmetry=b1 + MO Center= -1.5D-18, -3.1D-16, -1.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.672354 1 O px 3 -0.641037 1 O px - 33 -0.482836 3 O px 18 -0.482836 2 O px + 18 -0.482836 2 O px 33 -0.482836 3 O px 37 0.360500 3 O px 22 0.360500 2 O px - - Vector 20 Occ=0.000000D+00 E= 7.371469D-01 Symmetry=a1 - MO Center= 1.3D-16, -1.3D-15, 1.5D-01, r^2= 2.8D+00 + + Vector 20 Occ=0.000000D+00 E= 7.371468D-01 Symmetry=a1 + MO Center= -1.3D-17, 2.1D-15, 1.5D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.709518 1 O s 23 0.943002 2 O py - 38 -0.943002 3 O py 34 0.531990 3 O py - 19 -0.531990 2 O py 2 -0.371258 1 O s - 9 0.320490 1 O pz 20 0.286827 2 O pz - 35 0.286827 3 O pz 21 -0.280608 2 O s - - Vector 21 Occ=0.000000D+00 E= 7.871490D-01 Symmetry=b2 - MO Center= -1.4D-17, 6.4D-16, 1.3D-01, r^2= 2.6D+00 + 6 -1.709518 1 O s 23 -0.943002 2 O py + 38 0.943002 3 O py 19 0.531990 2 O py + 34 -0.531990 3 O py 2 0.371258 1 O s + 9 -0.320490 1 O pz 35 -0.286827 3 O pz + 20 -0.286827 2 O pz 21 0.280607 2 O s + + Vector 21 Occ=0.000000D+00 E= 7.871489D-01 Symmetry=b2 + MO Center= -2.4D-16, -6.7D-15, 1.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.671392 3 O pz 24 -0.671392 2 O pz 35 -0.519669 3 O pz 20 0.519669 2 O pz - 23 -0.494967 2 O py 38 -0.494967 3 O py + 38 -0.494967 3 O py 23 -0.494967 2 O py 14 -0.291913 1 O dyz 4 -0.290642 1 O py - 19 0.171542 2 O py 34 0.171542 3 O py - + 34 0.171542 3 O py 19 0.171542 2 O py + Vector 22 Occ=0.000000D+00 E= 8.248663D-01 Symmetry=a2 - MO Center= -8.2D-17, 1.5D-15, 2.1D-01, r^2= 2.5D+00 + MO Center= 1.4D-17, 8.8D-15, 2.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.826289 2 O px 37 -0.826289 3 O px 18 -0.652366 2 O px 33 0.652366 3 O px - + center of mass -------------- @@ -520,60 +498,60 @@ File balance: exchanges= 0 moved= 0 time= 0.0 137.245240699394 0.000000000000 0.000000000000 0.000000000000 14.219309866611 0.000000000000 0.000000000000 0.000000000000 123.025930832783 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -12.000000 -12.000000 24.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.241001 -0.120500 -0.120500 0.000000 - + 1 0 0 1 -0.241001 -0.120501 -0.120501 0.000000 + 2 2 0 0 -10.505354 -5.252677 -5.252677 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -12.606253 -37.069397 -37.069397 61.532540 + 2 0 2 0 -12.606251 -37.069395 -37.069395 61.532540 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -11.588433 -9.350175 -9.350175 7.111917 - + 2 0 0 2 -11.588432 -9.350175 -9.350175 7.111917 + Parallel integral file used 5 records with 0 large values - Task times cpu: 1.6s wall: 3.5s - - + Task times cpu: 0.5s wall: 0.6s + + NWChem Input Module ------------------- - - - Ozone --- case t2: in-core DFT analytic gradient (LDA/LSD) - ---------------------------------------------------------- - + + + Ozone --- case t2: in-core DFT analytic gradient (LDA/LSD) + ---------------------------------------------------------- + NWChem DFT Module ----------------- - - + + Ozone --- case t2: in-core DFT analytic gradient (LDA/LSD) - - + + The DFT is already converged - Total DFT energy = -223.844935395504 + Total DFT energy = -223.844935396334 + + - - NWChem DFT Gradient Module -------------------------- - - + + Ozone --- case t2: in-core DFT analytic gradient (LDA/LSD) - - + + charge = 0.00 wavefunction = closed shell @@ -588,35 +566,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 0.000000 0.000000 -0.769844 0.000000 0.000000 0.082698 2 O 0.000000 1.961067 0.384922 0.000000 -0.071451 -0.041349 3 O 0.000000 -1.961067 0.384922 0.000000 0.071451 -0.041349 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.55 | + | CPU | 0.00 | 0.10 | ---------------------------------------- - | WALL | 0.00 | 0.59 | + | WALL | 0.00 | 0.10 | ---------------------------------------- - Task times cpu: 0.8s wall: 1.1s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - Ozone --- case t4: in-core DFT energy (NLDA/NLSD) - ------------------------------------------------- - + + + Ozone --- case t4: in-core DFT energy (NLDA/NLSD) + ------------------------------------------------- perdew86 is a nonlocal functional; adding perdew81 local functional. + NWChem DFT Module ----------------- - - + + Ozone --- case t4: in-core DFT energy (NLDA/NLSD) - - + + Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -631,16 +611,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: 30 AO basis - number of functions: 45 number of shells: 18 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-06 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke 1988 Exchange Functional 1.000 Perdew 1981 Correlation Functional 1.000 local Perdew 1986 Correlation Functional 1.000 non-local - + Grid Information ---------------- Grid used for XC integration: fine @@ -652,7 +632,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 140 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -667,260 +647,266 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 1.54D+01 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : Ozone --- case t1: in-core DFT energy (LDA/LSD) - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b2 10 a2 11 b2 12 a1 13 b1 14 a1 15 b2 16 a1 17 b2 18 a1 19 b1 20 a1 21 b2 22 a2 - - Time prior to 1st pass: 2.5 - Integral file = ./dft_ozone.aoints.0 + Time after variat. SCF: 0.7 + Time prior to 1st pass: 0.7 + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_ozone.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 13495 + Max. records in memory = 3 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 8.909D+03 #integrals = 1.656D+05 #direct = 0.0% #cached =100.0% + #quartets = 8.925D+03 #integrals = 1.673D+05 #direct = 0.0% #cached =100.0% File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./dft_ozone.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_ozone.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 71981 + Max. records in memory = 9 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.65 12646618 - Stack Space remaining (MW): 13.11 13106856 + Heap Space remaining (MW): 16.07 16074697 + Stack Space remaining (MW): 16.38 16383656 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -225.4271069398 -2.98D+02 3.20D-03 1.44D-01 3.1 - d= 0,ls=0.0,diis 2 -225.4291583373 -2.05D-03 8.62D-04 1.71D-03 3.4 - d= 0,ls=0.0,diis 3 -225.4292127145 -5.44D-05 3.86D-04 9.22D-04 3.6 - d= 0,ls=0.0,diis 4 -225.4292967850 -8.41D-05 6.15D-05 3.10D-05 3.9 - d= 0,ls=0.0,diis 5 -225.4292992016 -2.42D-06 1.43D-05 2.87D-06 4.2 - d= 0,ls=0.0,diis 6 -225.4292994296 -2.28D-07 1.28D-06 6.62D-09 4.5 - d= 0,ls=0.0,diis 7 -225.4292994302 -6.23D-10 1.90D-07 1.34D-10 4.7 + d= 0,ls=0.0,diis 1 -225.4271069525 -2.98D+02 3.20D-03 1.44D-01 0.8 + d= 0,ls=0.0,diis 2 -225.4291583489 -2.05D-03 8.62D-04 1.71D-03 0.9 + d= 0,ls=0.0,diis 3 -225.4292127277 -5.44D-05 3.86D-04 9.22D-04 0.9 + d= 0,ls=0.0,diis 4 -225.4292967961 -8.41D-05 6.15D-05 3.09D-05 1.0 + d= 0,ls=0.0,diis 5 -225.4292992083 -2.41D-06 1.43D-05 2.88D-06 1.1 + d= 0,ls=0.0,diis 6 -225.4292994366 -2.28D-07 1.28D-06 6.62D-09 1.1 + d= 0,ls=0.0,diis 7 -225.4292994372 -6.23D-10 1.90D-07 1.34D-10 1.2 - Total DFT energy = -225.429299430218 - One electron energy = -452.719480697541 - Coulomb energy = 180.340941636856 - Exchange-Corr. energy = -25.612351616470 - Nuclear repulsion energy = 72.561591246938 + Total DFT energy = -225.429299437198 + One electron energy = -452.719480785933 + Coulomb energy = 180.340941725959 + Exchange-Corr. energy = -25.612351624161 + Nuclear repulsion energy = 72.561591246938 - Numeric. integr. density = 23.999999919599 + Numeric. integr. density = 23.999999919942 + + Total iterative time = 0.5s - Total iterative time = 2.2s - DFT Final Molecular Orbital Analysis ------------------------------------ - + + Vector 2 Occ=2.000000D+00 E=-1.889521D+01 Symmetry=b2 + MO Center= -6.7D-36, -3.4D-16, 2.0D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.701990 3 O s 16 -0.701990 2 O s + Vector 3 Occ=2.000000D+00 E=-1.889520D+01 Symmetry=a1 - MO Center= -6.6D-24, -7.9D-10, 2.0D-01, r^2= 1.1D+00 + MO Center= -2.8D-25, 4.6D-17, 2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 31 0.702040 3 O s 16 0.702040 2 O s - + 16 -0.702040 2 O s 31 -0.702040 3 O s + Vector 4 Occ=2.000000D+00 E=-1.324095D+00 Symmetry=a1 - MO Center= 1.1D-33, -8.5D-18, -1.1D-01, r^2= 5.9D-01 + MO Center= -7.1D-19, -1.5D-16, -1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.412478 1 O s 6 0.281960 1 O s - 17 0.205348 2 O s 32 0.205348 3 O s - 1 -0.176903 1 O s - + 2 -0.412478 1 O s 6 -0.281960 1 O s + 32 -0.205348 3 O s 17 -0.205348 2 O s + 1 0.176903 1 O s + Vector 5 Occ=2.000000D+00 E=-1.049625D+00 Symmetry=b2 - MO Center= 5.9D-20, -1.1D-16, -5.8D-02, r^2= 9.6D-01 + MO Center= -8.6D-21, 2.5D-16, -5.8D-02, r^2= 9.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.359479 1 O py 17 0.310812 2 O s - 32 -0.310812 3 O s 36 -0.253580 3 O s - 21 0.253580 2 O s - - Vector 6 Occ=2.000000D+00 E=-6.820723D-01 Symmetry=a1 - MO Center= 9.5D-18, -1.1D-15, -2.2D-03, r^2= 1.5D+00 + 4 0.359479 1 O py 32 -0.310812 3 O s + 17 0.310812 2 O s 21 0.253580 2 O s + 36 -0.253580 3 O s + + Vector 6 Occ=2.000000D+00 E=-6.820722D-01 Symmetry=a1 + MO Center= -1.4D-31, -7.5D-16, -2.2D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.475195 1 O s 21 0.399932 2 O s - 36 0.399932 3 O s 2 -0.336789 1 O s - 17 0.287017 2 O s 32 0.287017 3 O s - 5 0.198827 1 O pz - + 6 0.475195 1 O s 36 -0.399932 3 O s + 21 -0.399932 2 O s 2 0.336789 1 O s + 32 -0.287017 3 O s 17 -0.287017 2 O s + 5 -0.198827 1 O pz + Vector 7 Occ=2.000000D+00 E=-5.742542D-01 Symmetry=b1 - MO Center= -3.4D-17, -3.9D-15, -2.0D-01, r^2= 8.7D-01 + MO Center= -3.0D-16, 9.2D-15, -2.0D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.561203 1 O px 7 -0.290669 1 O px - 33 -0.246682 3 O px 18 -0.246682 2 O px - + 3 0.561203 1 O px 7 0.290669 1 O px + 18 0.246682 2 O px 33 0.246682 3 O px + Vector 8 Occ=2.000000D+00 E=-5.433590D-01 Symmetry=a1 - MO Center= 2.7D-17, 1.3D-14, -2.1D-01, r^2= 1.3D+00 + MO Center= -1.1D-17, 1.1D-16, -2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.495993 1 O pz 19 -0.266306 2 O py - 34 0.266306 3 O py 9 0.259117 1 O pz - 21 -0.239674 2 O s 36 -0.239674 3 O s - + 5 -0.495993 1 O pz 19 0.266306 2 O py + 34 -0.266306 3 O py 9 -0.259117 1 O pz + 21 0.239674 2 O s 36 0.239674 3 O s + Vector 9 Occ=2.000000D+00 E=-5.337510D-01 Symmetry=b2 - MO Center= -4.1D-17, -8.2D-15, 2.3D-01, r^2= 1.8D+00 + MO Center= -1.9D-33, -5.6D-17, 2.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.384602 1 O py 36 -0.354736 3 O s - 21 0.354736 2 O s 34 0.243648 3 O py - 19 0.243648 2 O py 20 0.218869 2 O pz - 35 -0.218869 3 O pz 32 -0.204943 3 O s - 17 0.204943 2 O s 8 -0.160149 1 O py - - Vector 10 Occ=2.000000D+00 E=-3.274141D-01 Symmetry=a2 - MO Center= 4.9D-16, 2.6D-14, 1.8D-01, r^2= 1.6D+00 + 4 -0.384602 1 O py 21 0.354736 2 O s + 36 -0.354736 3 O s 34 0.243648 3 O py + 19 0.243648 2 O py 35 -0.218869 3 O pz + 20 0.218869 2 O pz 17 0.204943 2 O s + 32 -0.204943 3 O s 8 -0.160149 1 O py + + Vector 10 Occ=2.000000D+00 E=-3.274140D-01 Symmetry=a2 + MO Center= -7.0D-17, 4.1D-15, 1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.488682 2 O px 33 -0.488682 3 O px 22 0.325533 2 O px 37 -0.325533 3 O px - + Vector 11 Occ=2.000000D+00 E=-2.823689D-01 Symmetry=b2 - MO Center= 2.4D-16, -6.2D-17, 1.6D-01, r^2= 1.6D+00 + MO Center= 1.7D-17, -7.7D-15, 1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.360039 2 O pz 35 -0.360039 3 O pz - 34 -0.350364 3 O py 19 -0.350364 2 O py - 24 0.240193 2 O pz 39 -0.240193 3 O pz + 35 -0.360039 3 O pz 20 0.360039 2 O pz + 19 -0.350364 2 O py 34 -0.350364 3 O py + 39 -0.240193 3 O pz 24 0.240193 2 O pz 38 -0.237744 3 O py 23 -0.237744 2 O py - + Vector 12 Occ=2.000000D+00 E=-2.661558D-01 Symmetry=a1 - MO Center= 2.7D-17, -2.6D-15, 7.1D-02, r^2= 1.5D+00 + MO Center= 1.9D-18, 8.6D-15, 7.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -0.448326 3 O pz 20 -0.448326 2 O pz - 6 -0.319863 1 O s 39 -0.314427 3 O pz - 24 -0.314427 2 O pz 5 0.306810 1 O pz + 20 -0.448326 2 O pz 35 -0.448326 3 O pz + 6 -0.319863 1 O s 24 -0.314427 2 O pz + 39 -0.314427 3 O pz 5 0.306810 1 O pz 9 0.185121 1 O pz - + Vector 13 Occ=0.000000D+00 E=-1.901920D-01 Symmetry=b1 - MO Center= 5.9D-18, -2.2D-14, 1.3D-02, r^2= 1.4D+00 + MO Center= 7.0D-17, -1.4D-14, 1.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -0.502416 1 O px 33 0.426271 3 O px 18 0.426271 2 O px 7 -0.356329 1 O px 37 0.339190 3 O px 22 0.339190 2 O px - + Vector 14 Occ=0.000000D+00 E= 1.033170D-01 Symmetry=a1 - MO Center= 1.5D-16, -1.1D-15, 7.7D-02, r^2= 1.4D+00 + MO Center= 2.5D-17, -1.2D-15, 7.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.454318 1 O s 9 0.681058 1 O pz - 36 -0.675396 3 O s 21 -0.675396 2 O s - 38 -0.645802 3 O py 23 0.645802 2 O py + 21 -0.675396 2 O s 36 -0.675396 3 O s + 23 0.645802 2 O py 38 -0.645802 3 O py 5 0.439986 1 O pz 34 -0.415817 3 O py 19 0.415817 2 O py 2 0.317363 1 O s - + Vector 15 Occ=0.000000D+00 E= 1.978115D-01 Symmetry=b2 - MO Center= -1.9D-16, -1.5D-15, -1.1D-01, r^2= 1.4D+00 + MO Center= 7.4D-18, 1.3D-15, -1.1D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.092929 1 O py 36 0.737552 3 O s - 21 -0.737552 2 O s 4 0.671851 1 O py - 38 0.516317 3 O py 23 0.516317 2 O py - 39 -0.470217 3 O pz 24 0.470217 2 O pz - 20 0.282709 2 O pz 35 -0.282709 3 O pz - + 8 -1.092929 1 O py 21 0.737552 2 O s + 36 -0.737552 3 O s 4 -0.671851 1 O py + 23 -0.516316 2 O py 38 -0.516316 3 O py + 24 -0.470218 2 O pz 39 0.470218 3 O pz + 20 -0.282709 2 O pz 35 0.282709 3 O pz + Vector 16 Occ=0.000000D+00 E= 5.633168D-01 Symmetry=a1 - MO Center= 2.2D-16, 1.6D-15, -3.4D-01, r^2= 1.8D+00 + MO Center= 1.6D-16, -4.1D-15, -3.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.471976 3 O s 21 1.471976 2 O s - 9 -0.876268 1 O pz 38 0.640252 3 O py - 23 -0.640252 2 O py 17 -0.617914 2 O s - 32 -0.617914 3 O s 2 -0.592944 1 O s + 21 1.471976 2 O s 36 1.471976 3 O s + 9 -0.876268 1 O pz 23 -0.640252 2 O py + 38 0.640252 3 O py 32 -0.617914 3 O s + 17 -0.617914 2 O s 2 -0.592944 1 O s 13 -0.377142 1 O dyy 6 -0.373826 1 O s - + Vector 17 Occ=0.000000D+00 E= 6.600496D-01 Symmetry=b2 - MO Center= 4.2D-16, 1.3D-14, -4.1D-02, r^2= 3.1D+00 + MO Center= 2.0D-17, 2.8D-15, -4.1D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.695984 1 O py 23 -0.809328 2 O py - 38 -0.809328 3 O py 17 0.478512 2 O s - 32 -0.478512 3 O s 24 -0.437295 2 O pz - 39 0.437295 3 O pz 4 0.401083 1 O py - 19 0.363605 2 O py 34 0.363605 3 O py - + 8 1.695984 1 O py 38 0.809328 3 O py + 23 0.809328 2 O py 17 -0.478512 2 O s + 32 0.478512 3 O s 39 -0.437295 3 O pz + 24 0.437295 2 O pz 4 -0.401083 1 O py + 34 -0.363605 3 O py 19 -0.363605 2 O py + Vector 18 Occ=0.000000D+00 E= 6.764574D-01 Symmetry=a1 - MO Center= 7.9D-18, -1.5D-14, 3.4D-01, r^2= 3.0D+00 + MO Center= -1.1D-16, 4.4D-16, 3.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.378821 1 O s 9 -1.020612 1 O pz - 38 0.725926 3 O py 23 -0.725926 2 O py - 39 -0.533663 3 O pz 24 -0.533663 2 O pz + 6 -1.378820 1 O s 9 -1.020612 1 O pz + 23 -0.725926 2 O py 38 0.725926 3 O py + 24 -0.533663 2 O pz 39 -0.533663 3 O pz 32 0.457682 3 O s 17 0.457682 2 O s - 5 0.381249 1 O pz 35 0.363561 3 O pz - + 5 0.381249 1 O pz 20 0.363561 2 O pz + Vector 19 Occ=0.000000D+00 E= 6.997709D-01 Symmetry=b1 - MO Center= -1.3D-17, -6.6D-16, -1.3D-01, r^2= 1.7D+00 + MO Center= 1.1D-21, -5.6D-17, -1.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.663261 1 O px 3 0.636024 1 O px - 33 0.485462 3 O px 18 0.485462 2 O px - 37 -0.366784 3 O px 22 -0.366784 2 O px - + 7 0.663261 1 O px 3 -0.636024 1 O px + 18 -0.485462 2 O px 33 -0.485462 3 O px + 37 0.366784 3 O px 22 0.366784 2 O px + Vector 20 Occ=0.000000D+00 E= 7.480801D-01 Symmetry=a1 - MO Center= -2.2D-16, 3.6D-15, 1.6D-01, r^2= 2.7D+00 + MO Center= 1.8D-17, -1.1D-16, 1.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.684619 1 O s 23 -0.935457 2 O py - 38 0.935457 3 O py 19 0.528065 2 O py - 34 -0.528065 3 O py 2 0.364763 1 O s - 9 -0.332806 1 O pz 21 0.308045 2 O s - 36 0.308045 3 O s 20 -0.303804 2 O pz - + 6 -1.684620 1 O s 23 -0.935457 2 O py + 38 0.935457 3 O py 34 -0.528065 3 O py + 19 0.528065 2 O py 2 0.364763 1 O s + 9 -0.332807 1 O pz 36 0.308045 3 O s + 21 0.308045 2 O s 35 -0.303804 3 O pz + Vector 21 Occ=0.000000D+00 E= 7.990684D-01 Symmetry=b2 - MO Center= -4.2D-17, 1.5D-15, 1.2D-01, r^2= 2.6D+00 + MO Center= 1.1D-17, -4.4D-16, 1.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 -0.676852 3 O pz 24 0.676852 2 O pz - 20 -0.525436 2 O pz 35 0.525436 3 O pz - 23 0.472928 2 O py 38 0.472928 3 O py + 39 -0.676851 3 O pz 24 0.676851 2 O pz + 35 0.525436 3 O pz 20 -0.525436 2 O pz + 38 0.472928 3 O py 23 0.472928 2 O py 14 0.291073 1 O dyz 4 0.288090 1 O py 19 -0.160289 2 O py 34 -0.160289 3 O py - + Vector 22 Occ=0.000000D+00 E= 8.367412D-01 Symmetry=a2 - MO Center= -6.8D-16, -4.0D-17, 2.1D-01, r^2= 2.5D+00 + MO Center= 1.5D-18, 0.0D+00, 2.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 -0.826012 3 O px 22 0.826012 2 O px - 33 0.652571 3 O px 18 -0.652571 2 O px - + 22 -0.826012 2 O px 37 0.826012 3 O px + 33 -0.652571 3 O px 18 0.652571 2 O px + center of mass -------------- @@ -931,60 +917,60 @@ File balance: exchanges= 0 moved= 0 time= 0.0 137.245240699394 0.000000000000 0.000000000000 0.000000000000 14.219309866611 0.000000000000 0.000000000000 0.000000000000 123.025930832783 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -12.000000 -12.000000 24.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.242831 -0.121416 -0.121416 0.000000 - + 2 2 0 0 -10.477727 -5.238863 -5.238863 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -12.573139 -37.052840 -37.052840 61.532540 + 2 0 2 0 -12.573138 -37.052839 -37.052839 61.532540 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -11.546543 -9.329230 -9.329230 7.111917 - - - Parallel integral file used 5 records with 0 large values - Task times cpu: 2.3s wall: 3.0s - - + Parallel integral file used 6 records with 0 large values + + + Task times cpu: 0.5s wall: 0.6s + + NWChem Input Module ------------------- - - - Ozone --- case t5: in-core DFT analytic gradient (NLDA/NLSD) - ------------------------------------------------------------ - + + + Ozone --- case t5: in-core DFT analytic gradient (NLDA/NLSD) + ------------------------------------------------------------ + NWChem DFT Module ----------------- - - + + Ozone --- case t5: in-core DFT analytic gradient (NLDA/NLSD) - - + + The DFT is already converged - Total DFT energy = -225.429299430218 + Total DFT energy = -225.429299437198 + + - - NWChem DFT Gradient Module -------------------------- - - + + Ozone --- case t5: in-core DFT analytic gradient (NLDA/NLSD) - - + + charge = 0.00 wavefunction = closed shell @@ -999,35 +985,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 0.000000 0.000000 -0.769844 0.000000 0.000000 0.107648 2 O 0.000000 1.961067 0.384922 0.000000 -0.095648 -0.053824 3 O 0.000000 -1.961067 0.384922 0.000000 0.095648 -0.053824 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.56 | + | CPU | 0.00 | 0.10 | ---------------------------------------- - | WALL | 0.00 | 0.58 | + | WALL | 0.00 | 0.10 | ---------------------------------------- - Task times cpu: 1.1s wall: 1.2s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - Ozone --- case t7: in-core DFT energy (NLDA/NLSD) - ------------------------------------------------- - + + + Ozone --- case t7: in-core DFT energy (NLDA/NLSD) + ------------------------------------------------- perdew91 is a nonlocal functional; adding pw91lda local functional. + NWChem DFT Module ----------------- - - + + Ozone --- case t7: in-core DFT energy (NLDA/NLSD) - - + + Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -1042,16 +1030,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: 30 AO basis - number of functions: 45 number of shells: 18 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-06 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Becke 1988 Exchange Functional 1.000 Perdew 1991 Correlation Functional 1.000 non-local Perdew 1991 LDA Correlation Functional 1.000 local - + Grid Information ---------------- Grid used for XC integration: fine @@ -1063,7 +1051,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 140 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1078,259 +1066,266 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 1.54D+01 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : Ozone --- case t4: in-core DFT energy (NLDA/NLSD) - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b2 10 a2 11 b2 12 a1 13 b1 14 a1 15 b2 16 a1 17 b2 18 a1 19 b1 20 a1 21 b2 22 a2 - - Time prior to 1st pass: 5.9 - Integral file = ./dft_ozone.aoints.0 + Time after variat. SCF: 1.4 + Time prior to 1st pass: 1.4 + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_ozone.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 13495 + Max. records in memory = 3 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 8.909D+03 #integrals = 1.656D+05 #direct = 0.0% #cached =100.0% + #quartets = 8.925D+03 #integrals = 1.673D+05 #direct = 0.0% #cached =100.0% File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./dft_ozone.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_ozone.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 71981 + Max. records in memory = 9 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.65 12646618 - Stack Space remaining (MW): 13.11 13106856 + Heap Space remaining (MW): 16.07 16074697 + Stack Space remaining (MW): 16.38 16383656 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -225.4091440222 -2.98D+02 8.14D-04 7.92D-04 6.5 - d= 0,ls=0.0,diis 2 -225.4091826543 -3.86D-05 2.84D-04 3.96D-04 6.8 - d= 0,ls=0.0,diis 3 -225.4092192977 -3.66D-05 4.20D-05 9.09D-06 7.1 - d= 0,ls=0.0,diis 4 -225.4092200816 -7.84D-07 1.26D-05 5.33D-07 7.3 - d= 0,ls=0.0,diis 5 -225.4092200952 -1.36D-08 5.33D-06 4.28D-07 7.6 - d= 0,ls=0.0,diis 6 -225.4092201300 -3.48D-08 2.68D-07 3.27D-10 7.9 + d= 0,ls=0.0,diis 1 -225.4091440288 -2.98D+02 8.14D-04 7.92D-04 1.6 + d= 0,ls=0.0,diis 2 -225.4091826609 -3.86D-05 2.84D-04 3.96D-04 1.6 + d= 0,ls=0.0,diis 3 -225.4092193043 -3.66D-05 4.20D-05 9.09D-06 1.7 + d= 0,ls=0.0,diis 4 -225.4092200882 -7.84D-07 1.26D-05 5.33D-07 1.8 + d= 0,ls=0.0,diis 5 -225.4092201018 -1.36D-08 5.33D-06 4.28D-07 1.9 + d= 0,ls=0.0,diis 6 -225.4092201366 -3.48D-08 2.68D-07 3.27D-10 1.9 + d= 0,ls=0.0,diis 7 -225.4092201366 -2.88D-11 6.25D-08 1.15D-11 2.0 - Total DFT energy = -225.409220130030 - One electron energy = -452.802973028615 - Coulomb energy = 180.434301533260 - Exchange-Corr. energy = -25.602139881612 - Nuclear repulsion energy = 72.561591246938 + Total DFT energy = -225.409220136645 + One electron energy = -452.802963914247 + Coulomb energy = 180.434290865853 + Exchange-Corr. energy = -25.602138335190 + Nuclear repulsion energy = 72.561591246938 - Numeric. integr. density = 23.999999921450 + Numeric. integr. density = 23.999999921703 + + Total iterative time = 0.6s - Total iterative time = 2.0s - DFT Final Molecular Orbital Analysis ------------------------------------ - + + Vector 2 Occ=2.000000D+00 E=-1.888858D+01 Symmetry=b2 + MO Center= -7.3D-19, 3.8D-10, 2.0D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.701937 2 O s 31 0.701937 3 O s + Vector 3 Occ=2.000000D+00 E=-1.888857D+01 Symmetry=a1 - MO Center= 1.5D-24, -2.0D-10, 2.0D-01, r^2= 1.1D+00 + MO Center= -1.7D-23, -3.8D-10, 2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 -0.701992 3 O s 16 -0.701992 2 O s - + Vector 4 Occ=2.000000D+00 E=-1.320444D+00 Symmetry=a1 - MO Center= 2.1D-19, -4.4D-16, -1.1D-01, r^2= 5.9D-01 + MO Center= -1.6D-20, 5.2D-16, -1.1D-01, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -0.412848 1 O s 6 -0.279745 1 O s - 32 -0.205501 3 O s 17 -0.205501 2 O s + 17 -0.205501 2 O s 32 -0.205501 3 O s 1 0.176740 1 O s - + Vector 5 Occ=2.000000D+00 E=-1.046138D+00 Symmetry=b2 - MO Center= -3.4D-33, 4.0D-16, -5.8D-02, r^2= 9.5D-01 + MO Center= -3.8D-33, -5.3D-16, -5.8D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.359747 1 O py 17 -0.310993 2 O s - 32 0.310993 3 O s 21 -0.252050 2 O s - 36 0.252050 3 O s - - Vector 6 Occ=2.000000D+00 E=-6.784339D-01 Symmetry=a1 - MO Center= -2.1D-18, 2.4D-15, -2.3D-03, r^2= 1.5D+00 + 4 -0.359747 1 O py 32 0.310993 3 O s + 17 -0.310993 2 O s 36 0.252050 3 O s + 21 -0.252050 2 O s + + Vector 6 Occ=2.000000D+00 E=-6.784338D-01 Symmetry=a1 + MO Center= -1.1D-35, -2.8D-17, -2.3D-03, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.472407 1 O s 21 0.397498 2 O s - 36 0.397498 3 O s 2 -0.337262 1 O s - 32 0.287597 3 O s 17 0.287597 2 O s - 5 0.199343 1 O pz - - Vector 7 Occ=2.000000D+00 E=-5.707450D-01 Symmetry=b1 - MO Center= 1.8D-17, 1.6D-16, -2.0D-01, r^2= 8.6D-01 + 6 0.472407 1 O s 21 -0.397498 2 O s + 36 -0.397498 3 O s 2 0.337262 1 O s + 32 -0.287597 3 O s 17 -0.287597 2 O s + 5 -0.199343 1 O pz + + Vector 7 Occ=2.000000D+00 E=-5.707451D-01 Symmetry=b1 + MO Center= -1.3D-16, -1.6D-15, -2.0D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -0.562718 1 O px 7 -0.289154 1 O px - 18 -0.247273 2 O px 33 -0.247273 3 O px - + 33 -0.247273 3 O px 18 -0.247273 2 O px + Vector 8 Occ=2.000000D+00 E=-5.397856D-01 Symmetry=a1 - MO Center= -1.6D-18, -4.6D-17, -2.1D-01, r^2= 1.3D+00 + MO Center= 5.1D-17, 6.8D-15, -2.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -0.496979 1 O pz 19 0.266836 2 O py 34 -0.266836 3 O py 9 -0.258265 1 O pz - 21 0.238278 2 O s 36 0.238278 3 O s - - Vector 9 Occ=2.000000D+00 E=-5.303842D-01 Symmetry=b2 - MO Center= -3.2D-18, -4.1D-15, 2.3D-01, r^2= 1.8D+00 + 21 0.238279 2 O s 36 0.238279 3 O s + + Vector 9 Occ=2.000000D+00 E=-5.303841D-01 Symmetry=b2 + MO Center= -9.7D-18, -6.4D-15, 2.3D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.384690 1 O py 36 -0.352557 3 O s - 21 0.352557 2 O s 34 0.244026 3 O py - 19 0.244026 2 O py 35 -0.219155 3 O pz - 20 0.219155 2 O pz 32 -0.205749 3 O s + 4 -0.384690 1 O py 36 -0.352558 3 O s + 21 0.352558 2 O s 34 0.244026 3 O py + 19 0.244026 2 O py 20 0.219155 2 O pz + 35 -0.219155 3 O pz 32 -0.205749 3 O s 17 0.205749 2 O s 8 -0.159789 1 O py - - Vector 10 Occ=2.000000D+00 E=-3.241075D-01 Symmetry=a2 - MO Center= -4.0D-21, 7.0D-18, 1.8D-01, r^2= 1.6D+00 + + Vector 10 Occ=2.000000D+00 E=-3.241074D-01 Symmetry=a2 + MO Center= -3.6D-18, 1.7D-15, 1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 -0.489725 3 O px 18 0.489725 2 O px + 18 0.489725 2 O px 33 -0.489725 3 O px 22 0.324152 2 O px 37 -0.324152 3 O px - - Vector 11 Occ=2.000000D+00 E=-2.789570D-01 Symmetry=b2 - MO Center= -6.1D-18, 1.6D-15, 1.6D-01, r^2= 1.6D+00 + + Vector 11 Occ=2.000000D+00 E=-2.789569D-01 Symmetry=b2 + MO Center= -9.8D-18, 2.0D-15, 1.6D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -0.360775 2 O pz 35 0.360775 3 O pz - 34 0.350693 3 O py 19 0.350693 2 O py - 39 0.240129 3 O pz 24 -0.240129 2 O pz - 23 0.236392 2 O py 38 0.236392 3 O py - + 20 0.360775 2 O pz 35 -0.360775 3 O pz + 34 -0.350693 3 O py 19 -0.350693 2 O py + 24 0.240129 2 O pz 39 -0.240129 3 O pz + 38 -0.236392 3 O py 23 -0.236392 2 O py + Vector 12 Occ=2.000000D+00 E=-2.625972D-01 Symmetry=a1 - MO Center= -1.6D-17, 6.7D-16, 7.1D-02, r^2= 1.5D+00 + MO Center= -2.4D-20, -1.9D-15, 7.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.449210 2 O pz 35 0.449210 3 O pz - 6 0.317606 1 O s 24 0.313369 2 O pz - 39 0.313369 3 O pz 5 -0.306724 1 O pz + 35 0.449211 3 O pz 20 0.449211 2 O pz + 6 0.317606 1 O s 39 0.313369 3 O pz + 24 0.313369 2 O pz 5 -0.306724 1 O pz 9 -0.184323 1 O pz - + Vector 13 Occ=0.000000D+00 E=-1.870143D-01 Symmetry=b1 - MO Center= 8.9D-17, 1.9D-16, 1.3D-02, r^2= 1.4D+00 + MO Center= 1.7D-17, -5.6D-17, 1.3D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.502788 1 O px 33 0.427288 3 O px - 18 0.427288 2 O px 7 -0.354376 1 O px - 22 0.337625 2 O px 37 0.337625 3 O px - + 3 0.502788 1 O px 33 -0.427288 3 O px + 18 -0.427288 2 O px 7 0.354376 1 O px + 22 -0.337625 2 O px 37 -0.337625 3 O px + Vector 14 Occ=0.000000D+00 E= 1.075652D-01 Symmetry=a1 - MO Center= -3.4D-18, 4.6D-16, 7.7D-02, r^2= 1.4D+00 + MO Center= 4.5D-17, -6.1D-15, 7.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.443166 1 O s 9 -0.674959 1 O pz - 36 0.669659 3 O s 21 0.669659 2 O s - 23 -0.640315 2 O py 38 0.640315 3 O py - 5 -0.441193 1 O pz 19 -0.417169 2 O py - 34 0.417169 3 O py 2 -0.317565 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.018654D-01 Symmetry=b2 - MO Center= -1.7D-31, -2.0D-16, -1.1D-01, r^2= 1.3D+00 + 6 1.443166 1 O s 9 0.674959 1 O pz + 36 -0.669659 3 O s 21 -0.669659 2 O s + 38 -0.640315 3 O py 23 0.640315 2 O py + 5 0.441193 1 O pz 34 -0.417169 3 O py + 19 0.417169 2 O py 2 0.317565 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.018653D-01 Symmetry=b2 + MO Center= 8.5D-17, 4.7D-15, -1.1D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.082021 1 O py 36 0.732091 3 O s - 21 -0.732091 2 O s 4 0.673276 1 O py - 23 0.511556 2 O py 38 0.511556 3 O py - 39 -0.466277 3 O pz 24 0.466277 2 O pz - 35 -0.283154 3 O pz 20 0.283154 2 O pz - + 8 -1.082021 1 O py 21 0.732090 2 O s + 36 -0.732090 3 O s 4 -0.673276 1 O py + 38 -0.511556 3 O py 23 -0.511556 2 O py + 39 0.466277 3 O pz 24 -0.466277 2 O pz + 20 -0.283154 2 O pz 35 0.283154 3 O pz + Vector 16 Occ=0.000000D+00 E= 5.718494D-01 Symmetry=a1 - MO Center= 9.6D-17, 3.4D-15, -3.4D-01, r^2= 1.8D+00 + MO Center= 1.4D-17, 3.3D-15, -3.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.472990 2 O s 36 1.472990 3 O s - 9 -0.881284 1 O pz 23 -0.643618 2 O py - 38 0.643618 3 O py 17 -0.616515 2 O s - 32 -0.616515 3 O s 2 -0.591969 1 O s + 21 1.472989 2 O s 36 1.472989 3 O s + 9 -0.881285 1 O pz 38 0.643619 3 O py + 23 -0.643619 2 O py 17 -0.616514 2 O s + 32 -0.616514 3 O s 2 -0.591969 1 O s 6 -0.382882 1 O s 13 -0.376842 1 O dyy - - Vector 17 Occ=0.000000D+00 E= 6.678136D-01 Symmetry=b2 - MO Center= -8.0D-16, -6.4D-15, -3.8D-02, r^2= 3.1D+00 + + Vector 17 Occ=0.000000D+00 E= 6.678135D-01 Symmetry=b2 + MO Center= -2.0D-30, -4.3D-15, -3.8D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.696274 1 O py 23 0.812163 2 O py - 38 0.812163 3 O py 32 0.479154 3 O s - 17 -0.479154 2 O s 24 0.438961 2 O pz - 39 -0.438961 3 O pz 4 -0.397835 1 O py + 8 1.696274 1 O py 23 0.812162 2 O py + 38 0.812162 3 O py 32 0.479154 3 O s + 17 -0.479154 2 O s 24 0.438960 2 O pz + 39 -0.438960 3 O pz 4 -0.397835 1 O py 19 -0.362970 2 O py 34 -0.362970 3 O py - - Vector 18 Occ=0.000000D+00 E= 6.841659D-01 Symmetry=a1 - MO Center= 1.2D-16, 9.1D-15, 3.4D-01, r^2= 3.0D+00 + + Vector 18 Occ=0.000000D+00 E= 6.841661D-01 Symmetry=a1 + MO Center= -3.6D-17, 1.1D-15, 3.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.384913 1 O s 9 -1.019869 1 O pz + 6 -1.384914 1 O s 9 -1.019869 1 O pz 23 -0.728038 2 O py 38 0.728038 3 O py - 24 -0.534663 2 O pz 39 -0.534663 3 O pz - 17 0.458764 2 O s 32 0.458764 3 O s - 5 0.378668 1 O pz 20 0.362650 2 O pz - + 24 -0.534662 2 O pz 39 -0.534662 3 O pz + 17 0.458765 2 O s 32 0.458765 3 O s + 5 0.378668 1 O pz 35 0.362650 3 O pz + Vector 19 Occ=0.000000D+00 E= 7.074768D-01 Symmetry=b1 - MO Center= 2.2D-21, -1.3D-15, -1.3D-01, r^2= 1.7D+00 + MO Center= -2.8D-18, 4.0D-15, -1.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.660664 1 O px 3 0.634067 1 O px - 33 0.485691 3 O px 18 0.485691 2 O px - 37 -0.369085 3 O px 22 -0.369085 2 O px - + 7 -0.660665 1 O px 3 0.634067 1 O px + 18 0.485690 2 O px 33 0.485690 3 O px + 22 -0.369085 2 O px 37 -0.369085 3 O px + Vector 20 Occ=0.000000D+00 E= 7.554321D-01 Symmetry=a1 - MO Center= -6.4D-17, -3.1D-15, 1.6D-01, r^2= 2.7D+00 + MO Center= 2.3D-17, 0.0D+00, 1.6D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.680237 1 O s 23 0.933640 2 O py - 38 -0.933640 3 O py 19 -0.526502 2 O py - 34 0.526502 3 O py 2 -0.364317 1 O s - 9 0.330833 1 O pz 21 -0.305587 2 O s - 36 -0.305587 3 O s 35 0.304684 3 O pz - + 6 -1.680235 1 O s 23 -0.933640 2 O py + 38 0.933640 3 O py 34 -0.526502 3 O py + 19 0.526502 2 O py 2 0.364316 1 O s + 9 -0.330834 1 O pz 21 0.305589 2 O s + 36 0.305589 3 O s 20 -0.304684 2 O pz + Vector 21 Occ=0.000000D+00 E= 8.061826D-01 Symmetry=b2 - MO Center= -2.3D-16, -7.2D-15, 1.2D-01, r^2= 2.6D+00 + MO Center= -9.3D-17, 2.2D-15, 1.2D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.678670 3 O pz 24 -0.678670 2 O pz - 35 -0.524980 3 O pz 20 0.524980 2 O pz - 38 -0.472981 3 O py 23 -0.472981 2 O py - 14 -0.291996 1 O dyz 4 -0.288141 1 O py + 24 -0.678670 2 O pz 39 0.678670 3 O pz + 20 0.524980 2 O pz 35 -0.524980 3 O pz + 23 -0.472982 2 O py 38 -0.472982 3 O py + 14 -0.291997 1 O dyz 4 -0.288140 1 O py 34 0.158922 3 O py 19 0.158922 2 O py - - Vector 22 Occ=0.000000D+00 E= 8.438249D-01 Symmetry=a2 - MO Center= 7.4D-16, 4.9D-15, 2.1D-01, r^2= 2.5D+00 + + Vector 22 Occ=0.000000D+00 E= 8.438250D-01 Symmetry=a2 + MO Center= -1.0D-15, -6.1D-15, 2.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 0.826379 2 O px 37 -0.826379 3 O px - 18 -0.651826 2 O px 33 0.651826 3 O px - + 37 -0.826379 3 O px 22 0.826379 2 O px + 33 0.651826 3 O px 18 -0.651826 2 O px + center of mass -------------- @@ -1341,60 +1336,60 @@ File balance: exchanges= 0 moved= 0 time= 0.0 137.245240699394 0.000000000000 0.000000000000 0.000000000000 14.219309866611 0.000000000000 0.000000000000 0.000000000000 123.025930832783 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -12.000000 -12.000000 24.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.242857 -0.121429 -0.121429 0.000000 - + 1 0 0 1 -0.242854 -0.121427 -0.121427 0.000000 + 2 2 0 0 -10.447586 -5.223793 -5.223793 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -12.544365 -37.038453 -37.038453 61.532540 + 2 0 2 0 -12.544364 -37.038452 -37.038452 61.532540 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -11.514712 -9.313315 -9.313315 7.111917 - - - Parallel integral file used 4 records with 0 large values - Task times cpu: 2.1s wall: 2.5s - - + Parallel integral file used 5 records with 0 large values + + + Task times cpu: 0.6s wall: 0.7s + + NWChem Input Module ------------------- - - - Ozone --- case t8: in-core DFT analytic gradient (NLDA/NLSD) - ------------------------------------------------------------ - + + + Ozone --- case t8: in-core DFT analytic gradient (NLDA/NLSD) + ------------------------------------------------------------ + NWChem DFT Module ----------------- - - + + Ozone --- case t8: in-core DFT analytic gradient (NLDA/NLSD) - - + + The DFT is already converged - Total DFT energy = -225.409220130030 + Total DFT energy = -225.409220136645 + + - - NWChem DFT Gradient Module -------------------------- - - + + Ozone --- case t8: in-core DFT analytic gradient (NLDA/NLSD) - - + + charge = 0.00 wavefunction = closed shell @@ -1407,36 +1402,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 -0.769844 0.000000 0.000000 0.105241 - 2 O 0.000000 1.961067 0.384922 0.000000 -0.093806 -0.052621 - 3 O 0.000000 -1.961067 0.384922 0.000000 0.093806 -0.052621 - + 2 O 0.000000 1.961067 0.384922 0.000000 -0.093806 -0.052620 + 3 O 0.000000 -1.961067 0.384922 0.000000 0.093806 -0.052620 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.54 | + | CPU | 0.00 | 0.10 | ---------------------------------------- - | WALL | 0.00 | 0.58 | + | WALL | 0.00 | 0.10 | ---------------------------------------- - Task times cpu: 1.1s wall: 1.2s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - Ozone --- case t10: in-core DFT energy (combination potentials) - --------------------------------------------------------------- - + + + Ozone --- case t10: in-core DFT energy (combination potentials) + --------------------------------------------------------------- + NWChem DFT Module ----------------- - - + + Ozone --- case t10: in-core DFT energy (combination potentials) - - + + Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -1451,10 +1448,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: 30 AO basis - number of functions: 45 number of shells: 18 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-06 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Adiabatic Connection Method XC Potential @@ -1463,11 +1460,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local VWN V Correlation Functional 1.000 local Perdew 1991 Correlation Functional 0.810 non-local - WARNING: Sum of nonlocal correlation is 0.810000000000000 - Sum of components do not equal unity or 0. - WARNING: Sum of nonlocal exchange is 0.920000000000000 - Sum of components do not equal unity or 0. - + Grid Information ---------------- Grid used for XC integration: fine @@ -1479,7 +1472,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 140 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1494,260 +1487,266 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 1.54D+01 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : Ozone --- case t7: in-core DFT energy (NLDA/NLSD) - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b2 10 a2 11 b2 12 a1 13 b1 14 a1 15 b2 16 a1 17 b2 18 a1 19 b1 20 a1 21 b2 22 a2 - - Time prior to 1st pass: 9.1 - Integral file = ./dft_ozone.aoints.0 + Time after variat. SCF: 2.2 + Time prior to 1st pass: 2.2 + + #quartets = 8.925D+03 #integrals = 1.673D+05 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_ozone.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 13495 + Max. records in memory = 3 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 8.909D+03 #integrals = 1.656D+05 #direct = 0.0% #cached =100.0% - - File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./dft_ozone.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_ozone.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 71981 + Max. records in memory = 9 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.65 12646618 - Stack Space remaining (MW): 13.11 13106856 + Heap Space remaining (MW): 16.07 16074697 + Stack Space remaining (MW): 16.38 16383656 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -225.3195124075 -2.98D+02 2.76D-03 1.26D-02 9.7 - d= 0,ls=0.0,diis 2 -225.3206499324 -1.14D-03 9.73D-04 2.28D-03 10.0 - d= 0,ls=0.0,diis 3 -225.3205213792 1.29D-04 5.76D-04 3.98D-03 10.3 - d= 0,ls=0.0,diis 4 -225.3208414916 -3.20D-04 1.10D-04 1.14D-04 10.7 - d= 0,ls=0.0,diis 5 -225.3208509449 -9.45D-06 1.35D-05 1.42D-07 11.0 - d= 0,ls=0.0,diis 6 -225.3208509697 -2.48D-08 1.15D-06 8.67D-09 11.3 - d= 0,ls=0.0,diis 7 -225.3208509705 -7.74D-10 2.40D-07 1.86D-11 11.6 + d= 0,ls=0.0,diis 1 -225.3195124035 -2.98D+02 2.76D-03 1.26D-02 2.4 + d= 0,ls=0.0,diis 2 -225.3206499202 -1.14D-03 9.73D-04 2.28D-03 2.5 + d= 0,ls=0.0,diis 3 -225.3205213615 1.29D-04 5.76D-04 3.98D-03 2.5 + d= 0,ls=0.0,diis 4 -225.3208414952 -3.20D-04 1.10D-04 1.14D-04 2.6 + d= 0,ls=0.0,diis 5 -225.3208509481 -9.45D-06 1.35D-05 1.42D-07 2.7 + d= 0,ls=0.0,diis 6 -225.3208509730 -2.48D-08 1.15D-06 8.67D-09 2.8 + d= 0,ls=0.0,diis 7 -225.3208509737 -7.73D-10 2.40D-07 1.86D-11 2.8 - Total DFT energy = -225.320850970489 - One electron energy = -452.681350060630 - Coulomb energy = 180.303973290931 - Exchange-Corr. energy = -25.505065447727 - Nuclear repulsion energy = 72.561591246938 + Total DFT energy = -225.320850973749 + One electron energy = -452.681350121624 + Coulomb energy = 180.303973350587 + Exchange-Corr. energy = -25.505065449649 + Nuclear repulsion energy = 72.561591246938 - Numeric. integr. density = 23.999999921627 + Numeric. integr. density = 23.999999920778 + + Total iterative time = 0.6s - Total iterative time = 2.5s - DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 3 Occ=2.000000D+00 E=-1.925034D+01 Symmetry=a1 - MO Center= 1.6D-29, 1.0D-10, 2.0D-01, r^2= 1.1D+00 + + Vector 2 Occ=2.000000D+00 E=-1.925037D+01 Symmetry=b2 + MO Center= -2.0D-19, -1.6D-10, 2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.702199 2 O s 31 0.702199 3 O s - + 31 0.702143 3 O s 16 -0.702143 2 O s + + Vector 3 Occ=2.000000D+00 E=-1.925034D+01 Symmetry=a1 + MO Center= -3.8D-24, 1.6D-10, 2.0D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.702199 2 O s 31 -0.702199 3 O s + Vector 4 Occ=2.000000D+00 E=-1.433703D+00 Symmetry=a1 - MO Center= -7.9D-20, -1.4D-16, -1.1D-01, r^2= 6.0D-01 + MO Center= 1.2D-19, -6.9D-16, -1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.414608 1 O s 6 0.275424 1 O s - 17 0.207097 2 O s 32 0.207097 3 O s + 32 0.207097 3 O s 17 0.207097 2 O s 1 -0.176505 1 O s - + Vector 5 Occ=2.000000D+00 E=-1.144224D+00 Symmetry=b2 - MO Center= 2.8D-19, 3.5D-16, -5.1D-02, r^2= 9.8D-01 + MO Center= -4.5D-20, -5.6D-17, -5.1D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.351861 1 O py 17 0.314706 2 O s - 32 -0.314706 3 O s 36 -0.253249 3 O s - 21 0.253249 2 O s - + 4 -0.351861 1 O py 32 0.314706 3 O s + 17 -0.314706 2 O s 36 0.253249 3 O s + 21 -0.253249 2 O s + Vector 6 Occ=2.000000D+00 E=-7.660511D-01 Symmetry=a1 - MO Center= 2.7D-19, 2.5D-16, -1.5D-02, r^2= 1.5D+00 + MO Center= -2.2D-19, -6.4D-16, -1.5D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.463139 1 O s 36 -0.386473 3 O s 21 -0.386473 2 O s 2 0.338839 1 O s 17 -0.286610 2 O s 32 -0.286610 3 O s 5 -0.211330 1 O pz - + Vector 7 Occ=2.000000D+00 E=-6.358514D-01 Symmetry=b1 - MO Center= -6.2D-17, 8.3D-16, -1.9D-01, r^2= 8.8D-01 + MO Center= 1.6D-16, -5.0D-16, -1.9D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.553919 1 O px 7 0.289633 1 O px - 18 0.250446 2 O px 33 0.250446 3 O px - - Vector 8 Occ=2.000000D+00 E=-6.146354D-01 Symmetry=a1 - MO Center= -3.0D-17, -4.6D-16, -2.0D-01, r^2= 1.4D+00 + 33 0.250446 3 O px 18 0.250446 2 O px + + Vector 8 Occ=2.000000D+00 E=-6.146353D-01 Symmetry=a1 + MO Center= 2.5D-16, 2.9D-15, -2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.491127 1 O pz 34 -0.270123 3 O py - 19 0.270123 2 O py 9 -0.256743 1 O pz - 36 0.241289 3 O s 21 0.241289 2 O s - + 5 0.491127 1 O pz 19 -0.270123 2 O py + 34 0.270123 3 O py 9 0.256743 1 O pz + 21 -0.241289 2 O s 36 -0.241289 3 O s + Vector 9 Occ=2.000000D+00 E=-5.986384D-01 Symmetry=b2 - MO Center= -5.9D-18, 8.1D-16, 2.3D-01, r^2= 1.7D+00 + MO Center= -1.3D-17, -1.6D-15, 2.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.388731 1 O py 21 0.346073 2 O s - 36 -0.346073 3 O s 19 0.239299 2 O py - 34 0.239299 3 O py 20 0.225664 2 O pz - 35 -0.225664 3 O pz 32 -0.202367 3 O s - 17 0.202367 2 O s 8 -0.165909 1 O py - + 4 0.388731 1 O py 21 -0.346073 2 O s + 36 0.346073 3 O s 34 -0.239299 3 O py + 19 -0.239299 2 O py 35 0.225664 3 O pz + 20 -0.225664 2 O pz 32 0.202367 3 O s + 17 -0.202367 2 O s 8 0.165909 1 O py + Vector 10 Occ=2.000000D+00 E=-3.676510D-01 Symmetry=a2 - MO Center= 2.8D-16, -4.6D-15, 1.8D-01, r^2= 1.6D+00 + MO Center= -3.8D-21, 4.4D-16, 1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.484019 3 O px 18 -0.484019 2 O px - 37 0.330249 3 O px 22 -0.330249 2 O px - + 18 0.484019 2 O px 33 -0.484019 3 O px + 22 0.330249 2 O px 37 -0.330249 3 O px + Vector 11 Occ=2.000000D+00 E=-3.445266D-01 Symmetry=b2 - MO Center= -2.8D-17, 4.9D-15, 1.6D-01, r^2= 1.7D+00 + MO Center= 4.4D-18, -1.4D-15, 1.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -0.361715 2 O pz 35 0.361715 3 O pz - 19 0.349130 2 O py 34 0.349130 3 O py - 24 -0.243795 2 O pz 39 0.243795 3 O pz - 38 0.234511 3 O py 23 0.234511 2 O py - + 35 -0.361715 3 O pz 20 0.361715 2 O pz + 34 -0.349130 3 O py 19 -0.349130 2 O py + 24 0.243795 2 O pz 39 -0.243795 3 O pz + 38 -0.234511 3 O py 23 -0.234511 2 O py + Vector 12 Occ=2.000000D+00 E=-3.265126D-01 Symmetry=a1 - MO Center= -4.2D-18, -5.5D-15, 7.1D-02, r^2= 1.5D+00 + MO Center= -2.0D-17, 6.1D-16, 7.1D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.446526 3 O pz 20 0.446526 2 O pz - 5 -0.317805 1 O pz 39 0.311774 3 O pz - 24 0.311774 2 O pz 6 0.297386 1 O s - 9 -0.194491 1 O pz - + 20 -0.446526 2 O pz 35 -0.446526 3 O pz + 5 0.317805 1 O pz 24 -0.311774 2 O pz + 39 -0.311774 3 O pz 6 -0.297386 1 O s + 9 0.194491 1 O pz + Vector 13 Occ=0.000000D+00 E=-1.631908D-01 Symmetry=b1 - MO Center= -1.5D-23, 3.4D-15, 7.6D-03, r^2= 1.4D+00 + MO Center= -2.8D-16, -2.8D-16, 7.6D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.500817 1 O px 18 0.418098 2 O px - 33 0.418098 3 O px 7 -0.374058 1 O px - 22 0.348762 2 O px 37 0.348762 3 O px - + 3 0.500817 1 O px 18 -0.418098 2 O px + 33 -0.418098 3 O px 7 0.374058 1 O px + 37 -0.348762 3 O px 22 -0.348762 2 O px + Vector 14 Occ=0.000000D+00 E= 1.541741D-01 Symmetry=a1 - MO Center= -5.8D-17, -1.8D-17, 7.8D-02, r^2= 1.5D+00 + MO Center= -1.6D-16, 8.3D-16, 7.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -1.521438 1 O s 9 -0.713752 1 O pz - 21 0.706081 2 O s 36 0.706081 3 O s - 23 -0.677898 2 O py 38 0.677898 3 O py + 36 0.706081 3 O s 21 0.706081 2 O s + 38 0.677898 3 O py 23 -0.677898 2 O py 5 -0.424103 1 O pz 34 0.402726 3 O py 19 -0.402726 2 O py 2 -0.315355 1 O s - + Vector 15 Occ=0.000000D+00 E= 2.503278D-01 Symmetry=b2 - MO Center= 3.7D-17, -3.3D-16, -9.9D-02, r^2= 1.4D+00 + MO Center= -2.5D-31, 4.4D-16, -9.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.165008 1 O py 36 0.775185 3 O s - 21 -0.775185 2 O s 4 0.654482 1 O py - 38 0.551971 3 O py 23 0.551971 2 O py - 39 -0.494172 3 O pz 24 0.494172 2 O pz - 35 -0.271290 3 O pz 20 0.271290 2 O pz - + 8 -1.165008 1 O py 21 0.775185 2 O s + 36 -0.775185 3 O s 4 -0.654482 1 O py + 23 -0.551971 2 O py 38 -0.551971 3 O py + 24 -0.494172 2 O pz 39 0.494172 3 O pz + 35 0.271290 3 O pz 20 -0.271290 2 O pz + Vector 16 Occ=0.000000D+00 E= 6.082425D-01 Symmetry=a1 - MO Center= 7.7D-17, 2.1D-17, -3.4D-01, r^2= 1.8D+00 + MO Center= -3.4D-17, -3.1D-15, -3.4D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 -1.465977 3 O s 21 -1.465977 2 O s - 9 0.848604 1 O pz 32 0.625335 3 O s - 17 0.625335 2 O s 38 -0.615126 3 O py - 23 0.615126 2 O py 2 0.592486 1 O s - 13 0.382580 1 O dyy 5 -0.348742 1 O pz - + 36 1.465977 3 O s 21 1.465977 2 O s + 9 -0.848604 1 O pz 32 -0.625335 3 O s + 17 -0.625335 2 O s 38 0.615126 3 O py + 23 -0.615126 2 O py 2 -0.592486 1 O s + 13 -0.382580 1 O dyy 5 0.348742 1 O pz + Vector 17 Occ=0.000000D+00 E= 7.114046D-01 Symmetry=b2 - MO Center= -2.7D-16, -1.8D-14, -5.2D-02, r^2= 3.1D+00 + MO Center= -5.0D-32, -4.4D-16, -5.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.679157 1 O py 38 -0.786941 3 O py - 23 -0.786941 2 O py 32 -0.476924 3 O s - 17 0.476924 2 O s 39 0.424686 3 O pz - 24 -0.424686 2 O pz 4 0.416883 1 O py + 8 -1.679157 1 O py 23 -0.786941 2 O py + 38 -0.786941 3 O py 32 -0.476924 3 O s + 17 0.476924 2 O s 24 -0.424686 2 O pz + 39 0.424686 3 O pz 4 0.416883 1 O py 34 0.361981 3 O py 19 0.361981 2 O py - + Vector 18 Occ=0.000000D+00 E= 7.277824D-01 Symmetry=a1 - MO Center= 3.1D-17, 8.3D-15, 3.2D-01, r^2= 3.0D+00 + MO Center= 2.4D-16, -2.2D-16, 3.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -1.374221 1 O s 9 -1.038969 1 O pz - 23 -0.735244 2 O py 38 0.735244 3 O py - 24 -0.524680 2 O pz 39 -0.524680 3 O pz + 38 0.735244 3 O py 23 -0.735244 2 O py + 39 -0.524680 3 O pz 24 -0.524680 2 O pz 17 0.449324 2 O s 32 0.449324 3 O s - 5 0.391838 1 O pz 35 0.355162 3 O pz - + 5 0.391838 1 O pz 20 0.355162 2 O pz + Vector 19 Occ=0.000000D+00 E= 7.596337D-01 Symmetry=b1 - MO Center= -1.4D-21, -1.2D-15, -1.4D-01, r^2= 1.7D+00 + MO Center= -2.3D-17, 1.8D-15, -1.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.678884 1 O px 3 0.642213 1 O px - 33 0.480734 3 O px 18 0.480734 2 O px - 37 -0.356135 3 O px 22 -0.356135 2 O px - + 18 0.480734 2 O px 33 0.480734 3 O px + 22 -0.356135 2 O px 37 -0.356135 3 O px + Vector 20 Occ=0.000000D+00 E= 8.048769D-01 Symmetry=a1 - MO Center= 2.6D-18, 7.6D-15, 1.7D-01, r^2= 2.7D+00 + MO Center= -4.4D-17, -1.8D-15, 1.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.703688 1 O s 23 0.937498 2 O py - 38 -0.937498 3 O py 19 -0.529404 2 O py - 34 0.529404 3 O py 2 -0.370846 1 O s - 9 0.339639 1 O pz 21 -0.335848 2 O s - 36 -0.335848 3 O s 20 0.306164 2 O pz - + 6 -1.703689 1 O s 38 0.937498 3 O py + 23 -0.937498 2 O py 34 -0.529404 3 O py + 19 0.529404 2 O py 2 0.370846 1 O s + 9 -0.339639 1 O pz 36 0.335848 3 O s + 21 0.335848 2 O s 20 -0.306164 2 O pz + Vector 21 Occ=0.000000D+00 E= 8.544913D-01 Symmetry=b2 - MO Center= 6.4D-18, 2.1D-15, 1.1D-01, r^2= 2.6D+00 + MO Center= 3.1D-19, 1.1D-15, 1.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -0.665178 2 O pz 39 0.665178 3 O pz - 20 0.519325 2 O pz 35 -0.519325 3 O pz - 38 -0.485421 3 O py 23 -0.485421 2 O py - 14 -0.305650 1 O dyz 4 -0.286231 1 O py - 19 0.170997 2 O py 34 0.170997 3 O py - + 39 -0.665177 3 O pz 24 0.665177 2 O pz + 35 0.519325 3 O pz 20 -0.519325 2 O pz + 23 0.485421 2 O py 38 0.485421 3 O py + 14 0.305650 1 O dyz 4 0.286231 1 O py + 19 -0.170997 2 O py 34 -0.170997 3 O py + Vector 22 Occ=0.000000D+00 E= 8.986664D-01 Symmetry=a2 - MO Center= 2.3D-16, -2.8D-15, 2.1D-01, r^2= 2.5D+00 + MO Center= 1.9D-16, 6.3D-15, 2.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.825041 3 O px 22 -0.825041 2 O px - 33 -0.654077 3 O px 18 0.654077 2 O px - + 22 0.825041 2 O px 37 -0.825041 3 O px + 18 -0.654077 2 O px 33 0.654077 3 O px + center of mass -------------- @@ -1758,60 +1757,60 @@ File balance: exchanges= 0 moved= 0 time= 0.0 137.245240699394 0.000000000000 0.000000000000 0.000000000000 14.219309866611 0.000000000000 0.000000000000 0.000000000000 123.025930832783 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -12.000000 -12.000000 24.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.257424 -0.128712 -0.128712 0.000000 - + 2 2 0 0 -10.488912 -5.244456 -5.244456 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -12.598602 -37.065571 -37.065571 61.532540 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -11.521639 -9.316778 -9.316778 7.111917 - - - Parallel integral file used 4 records with 0 large values - Task times cpu: 2.6s wall: 3.2s - - + Parallel integral file used 5 records with 0 large values + + + Task times cpu: 0.6s wall: 0.7s + + NWChem Input Module ------------------- - - - Ozone --- case t11: in-core DFT analytic gradient (combination potentials) - -------------------------------------------------------------------------- - + + + Ozone --- case t11: in-core DFT analytic gradient (combination potentials) + -------------------------------------------------------------------------- + NWChem DFT Module ----------------- - - + + Ozone --- case t11: in-core DFT analytic gradient (combination potentials) - - + + The DFT is already converged - Total DFT energy = -225.320850970489 + Total DFT energy = -225.320850973749 + + - - NWChem DFT Gradient Module -------------------------- - - + + Ozone --- case t11: in-core DFT analytic gradient (combination potentials) - - + + charge = 0.00 wavefunction = closed shell @@ -1826,34 +1825,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 0.000000 0.000000 -0.769844 0.000000 0.000000 0.074335 2 O 0.000000 1.961067 0.384922 0.000000 -0.064427 -0.037168 3 O 0.000000 -1.961067 0.384922 0.000000 0.064427 -0.037168 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.56 | + | CPU | 0.00 | 0.10 | ---------------------------------------- - | WALL | 0.00 | 0.58 | + | WALL | 0.00 | 0.10 | ---------------------------------------- - Task times cpu: 1.2s wall: 1.2s - - + Task times cpu: 0.2s wall: 0.2s + + NWChem Input Module ------------------- - - - Ozone --- case t13: in-core DFT energy (combination potentials) - --------------------------------------------------------------- - + + + Ozone --- case t13: in-core DFT energy (combination potentials) + --------------------------------------------------------------- + NWChem DFT Module ----------------- - - + + Ozone --- case t13: in-core DFT energy (combination potentials) - - + + Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -1868,10 +1869,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Maximum number of iterations: 30 AO basis - number of functions: 45 number of shells: 18 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-06 + Convergence on energy requested: 1.00D-09 + Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -1880,11 +1881,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - WARNING: Sum of nonlocal correlation is 0.810000000000000 - Sum of components do not equal unity or 0. - WARNING: Sum of nonlocal exchange is 0.920000000000000 - Sum of components do not equal unity or 0. - + Grid Information ---------------- Grid used for XC integration: fine @@ -1896,7 +1893,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 140 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1911,259 +1908,266 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 + Density screening/tol_rho: 1.00D-12 + AO Gaussian exp screening on grid/accAOfunc: 21 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 1.54D+01 + Schwarz screening/accCoul: 1.00D-10 Loading old vectors from job with title : Ozone --- case t10: in-core DFT energy (combination potentials) - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 b2 3 a1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b2 10 a2 11 b2 12 a1 13 b1 14 a1 15 b2 16 a1 17 b2 18 a1 19 b1 20 a1 21 b2 22 a2 - - Time prior to 1st pass: 12.8 - Integral file = ./dft_ozone.aoints.0 + Time after variat. SCF: 3.1 + Time prior to 1st pass: 3.1 + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_ozone.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 4 Max. records in file = 13495 + Max. records in memory = 3 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 8.909D+03 #integrals = 1.656D+05 #direct = 0.0% #cached =100.0% + #quartets = 8.925D+03 #integrals = 1.673D+05 #direct = 0.0% #cached =100.0% File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./dft_ozone.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dft_ozone.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 16 Max. recs in file = 71981 + Max. records in memory = 9 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.65 12646618 - Stack Space remaining (MW): 13.11 13106856 + Heap Space remaining (MW): 16.07 16074697 + Stack Space remaining (MW): 16.38 16383656 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -225.3972807677 -2.98D+02 1.05D-03 2.84D-03 13.3 - d= 0,ls=0.0,diis 2 -225.3974904120 -2.10D-04 1.88D-04 9.15D-05 13.6 - d= 0,ls=0.0,diis 3 -225.3974965085 -6.10D-06 6.23D-05 2.26D-05 13.9 - d= 0,ls=0.0,diis 4 -225.3974984942 -1.99D-06 1.37D-05 8.92D-07 14.2 - d= 0,ls=0.0,diis 5 -225.3974985428 -4.87D-08 5.72D-06 4.14D-07 14.5 - d= 0,ls=0.0,diis 6 -225.3974985754 -3.26D-08 8.94D-07 3.78D-09 14.8 + d= 0,ls=0.0,diis 1 -225.3972807699 -2.98D+02 1.05D-03 2.84D-03 3.2 + d= 0,ls=0.0,diis 2 -225.3974904142 -2.10D-04 1.88D-04 9.15D-05 3.3 + d= 0,ls=0.0,diis 3 -225.3974965107 -6.10D-06 6.23D-05 2.26D-05 3.3 + d= 0,ls=0.0,diis 4 -225.3974984964 -1.99D-06 1.37D-05 8.92D-07 3.4 + d= 0,ls=0.0,diis 5 -225.3974985450 -4.87D-08 5.72D-06 4.14D-07 3.5 + d= 0,ls=0.0,diis 6 -225.3974985777 -3.26D-08 8.94D-07 3.78D-09 3.5 + d= 0,ls=0.0,diis 7 -225.3974985780 -3.49D-10 9.49D-08 3.63D-11 3.6 - Total DFT energy = -225.397498575448 - One electron energy = -452.706289152085 - Coulomb energy = 180.334482077336 - Exchange-Corr. energy = -25.587282747637 - Nuclear repulsion energy = 72.561591246938 + Total DFT energy = -225.397498578004 + One electron energy = -452.706274897164 + Coulomb energy = 180.334468470912 + Exchange-Corr. energy = -25.587283398689 + Nuclear repulsion energy = 72.561591246938 - Numeric. integr. density = 23.999999923036 + Numeric. integr. density = 23.999999920739 + + Total iterative time = 0.5s - Total iterative time = 1.9s - DFT Final Molecular Orbital Analysis ------------------------------------ - + + Vector 2 Occ=2.000000D+00 E=-1.926069D+01 Symmetry=b2 + MO Center= -9.6D-19, 6.2D-11, 2.0D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.702094 2 O s 31 -0.702094 3 O s + Vector 3 Occ=2.000000D+00 E=-1.926066D+01 Symmetry=a1 - MO Center= 3.0D-23, -1.2D-10, 2.0D-01, r^2= 1.1D+00 + MO Center= 7.9D-24, -6.2D-11, 2.0D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.702153 3 O s 16 0.702153 2 O s - + Vector 4 Occ=2.000000D+00 E=-1.426161D+00 Symmetry=a1 - MO Center= -1.8D-33, -2.6D-17, -1.1D-01, r^2= 6.0D-01 + MO Center= 5.4D-19, 2.4D-16, -1.1D-01, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.415337 1 O s 6 -0.279430 1 O s - 17 -0.207608 2 O s 32 -0.207608 3 O s - 1 0.177128 1 O s - + 2 0.415338 1 O s 6 0.279430 1 O s + 17 0.207608 2 O s 32 0.207608 3 O s + 1 -0.177129 1 O s + Vector 5 Occ=2.000000D+00 E=-1.137666D+00 Symmetry=b2 - MO Center= 4.1D-20, -7.5D-16, -5.0D-02, r^2= 9.8D-01 + MO Center= 3.2D-18, -2.6D-15, -5.0D-02, r^2= 9.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.353450 1 O py 32 -0.315045 3 O s - 17 0.315045 2 O s 36 -0.256130 3 O s - 21 0.256130 2 O s - - Vector 6 Occ=2.000000D+00 E=-7.613222D-01 Symmetry=a1 - MO Center= 8.6D-32, 1.6D-15, -1.6D-02, r^2= 1.5D+00 + 4 -0.353450 1 O py 32 0.315044 3 O s + 17 -0.315044 2 O s 21 -0.256130 2 O s + 36 0.256130 3 O s + + Vector 6 Occ=2.000000D+00 E=-7.613221D-01 Symmetry=a1 + MO Center= 4.6D-33, -3.6D-16, -1.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.467127 1 O s 21 -0.389734 2 O s - 36 -0.389734 3 O s 2 0.337799 1 O s - 17 -0.285541 2 O s 32 -0.285541 3 O s - 5 -0.212925 1 O pz - - Vector 7 Occ=2.000000D+00 E=-6.316010D-01 Symmetry=b1 - MO Center= -4.6D-16, 1.8D-15, -1.9D-01, r^2= 8.8D-01 + 6 -0.467127 1 O s 36 0.389734 3 O s + 21 0.389734 2 O s 2 -0.337799 1 O s + 32 0.285541 3 O s 17 0.285541 2 O s + 5 0.212927 1 O pz + + Vector 7 Occ=2.000000D+00 E=-6.316011D-01 Symmetry=b1 + MO Center= -1.9D-24, 0.0D+00, -1.9D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -0.554309 1 O px 7 -0.289760 1 O px 18 -0.250463 2 O px 33 -0.250463 3 O px - - Vector 8 Occ=2.000000D+00 E=-6.111094D-01 Symmetry=a1 - MO Center= 5.3D-16, -2.4D-17, -2.0D-01, r^2= 1.4D+00 + + Vector 8 Occ=2.000000D+00 E=-6.111096D-01 Symmetry=a1 + MO Center= -5.2D-17, 6.7D-16, -2.0D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.491912 1 O pz 19 -0.270395 2 O py - 34 0.270395 3 O py 9 0.254622 1 O pz - 21 -0.243260 2 O s 36 -0.243260 3 O s - - Vector 9 Occ=2.000000D+00 E=-5.945412D-01 Symmetry=b2 - MO Center= 2.0D-18, -7.8D-16, 2.3D-01, r^2= 1.7D+00 + 5 0.491912 1 O pz 34 0.270395 3 O py + 19 -0.270395 2 O py 9 0.254622 1 O pz + 21 -0.243261 2 O s 36 -0.243261 3 O s + + Vector 9 Occ=2.000000D+00 E=-5.945410D-01 Symmetry=b2 + MO Center= -2.1D-19, 3.0D-15, 2.3D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 -0.389724 1 O py 36 -0.348351 3 O s - 21 0.348351 2 O s 34 0.239188 3 O py - 19 0.239188 2 O py 35 -0.226098 3 O pz - 20 0.226098 2 O pz 17 0.200974 2 O s - 32 -0.200974 3 O s 8 -0.162161 1 O py - - Vector 10 Occ=2.000000D+00 E=-3.643898D-01 Symmetry=a2 - MO Center= 3.0D-16, -2.6D-14, 1.8D-01, r^2= 1.6D+00 + 4 0.389724 1 O py 36 0.348352 3 O s + 21 -0.348352 2 O s 19 -0.239188 2 O py + 34 -0.239188 3 O py 35 0.226098 3 O pz + 20 -0.226098 2 O pz 17 -0.200974 2 O s + 32 0.200974 3 O s 8 0.162161 1 O py + + Vector 10 Occ=2.000000D+00 E=-3.643897D-01 Symmetry=a2 + MO Center= 1.5D-16, -8.9D-16, 1.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.484434 3 O px 18 -0.484434 2 O px - 37 0.330254 3 O px 22 -0.330254 2 O px - - Vector 11 Occ=2.000000D+00 E=-3.429271D-01 Symmetry=b2 - MO Center= -8.7D-17, 2.5D-15, 1.6D-01, r^2= 1.7D+00 + 33 -0.484434 3 O px 18 0.484434 2 O px + 22 0.330254 2 O px 37 -0.330254 3 O px + + Vector 11 Occ=2.000000D+00 E=-3.429270D-01 Symmetry=b2 + MO Center= -1.2D-18, 2.8D-15, 1.6D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -0.362833 3 O pz 20 0.362833 2 O pz - 19 -0.349736 2 O py 34 -0.349736 3 O py - 24 0.241655 2 O pz 39 -0.241655 3 O pz - 23 -0.234605 2 O py 38 -0.234605 3 O py - + 20 -0.362833 2 O pz 35 0.362833 3 O pz + 19 0.349735 2 O py 34 0.349735 3 O py + 24 -0.241655 2 O pz 39 0.241655 3 O pz + 38 0.234604 3 O py 23 0.234604 2 O py + Vector 12 Occ=2.000000D+00 E=-3.251552D-01 Symmetry=a1 - MO Center= 3.5D-17, -8.7D-16, 7.2D-02, r^2= 1.5D+00 + MO Center= 5.0D-18, -2.6D-15, 7.2D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 -0.447156 3 O pz 20 -0.447156 2 O pz - 5 0.318675 1 O pz 39 -0.310841 3 O pz - 24 -0.310841 2 O pz 6 -0.298661 1 O s - 9 0.194478 1 O pz - - Vector 13 Occ=0.000000D+00 E=-1.612844D-01 Symmetry=b1 - MO Center= 1.3D-16, 2.4D-14, 7.5D-03, r^2= 1.4D+00 + 35 0.447156 3 O pz 20 0.447156 2 O pz + 5 -0.318675 1 O pz 39 0.310841 3 O pz + 24 0.310841 2 O pz 6 0.298660 1 O s + 9 -0.194478 1 O pz + + Vector 13 Occ=0.000000D+00 E=-1.612843D-01 Symmetry=b1 + MO Center= -1.4D-23, 1.0D-15, 7.5D-03, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.501210 1 O px 18 -0.418098 2 O px 33 -0.418098 3 O px 7 0.373876 1 O px 22 -0.348814 2 O px 37 -0.348814 3 O px - - Vector 14 Occ=0.000000D+00 E= 1.545439D-01 Symmetry=a1 - MO Center= -5.8D-17, -1.7D-15, 7.8D-02, r^2= 1.5D+00 + + Vector 14 Occ=0.000000D+00 E= 1.545441D-01 Symmetry=a1 + MO Center= -9.1D-17, 1.1D-15, 7.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 1.549104 1 O s 9 0.723632 1 O pz - 21 -0.717723 2 O s 36 -0.717723 3 O s - 38 -0.687506 3 O py 23 0.687506 2 O py - 5 0.423193 1 O pz 34 -0.401696 3 O py - 19 0.401696 2 O py 2 0.313409 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.502591D-01 Symmetry=b2 - MO Center= -1.0D-16, 3.6D-16, -9.7D-02, r^2= 1.4D+00 + 6 1.549105 1 O s 9 0.723632 1 O pz + 21 -0.717724 2 O s 36 -0.717724 3 O s + 23 0.687506 2 O py 38 -0.687506 3 O py + 5 0.423193 1 O pz 19 0.401696 2 O py + 34 -0.401696 3 O py 2 0.313409 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.502589D-01 Symmetry=b2 + MO Center= -1.3D-18, -1.7D-15, -9.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.183032 1 O py 36 -0.786326 3 O s - 21 0.786326 2 O s 4 -0.655028 1 O py - 23 -0.562073 2 O py 38 -0.562073 3 O py - 24 -0.499923 2 O pz 39 0.499923 3 O pz - 20 -0.270672 2 O pz 35 0.270672 3 O pz - - Vector 16 Occ=0.000000D+00 E= 6.040254D-01 Symmetry=a1 - MO Center= 4.0D-16, -2.9D-16, -3.6D-01, r^2= 1.8D+00 + 8 1.183032 1 O py 36 0.786326 3 O s + 21 -0.786326 2 O s 4 0.655028 1 O py + 38 0.562073 3 O py 23 0.562073 2 O py + 39 -0.499923 3 O pz 24 0.499923 2 O pz + 35 -0.270673 3 O pz 20 0.270673 2 O pz + + Vector 16 Occ=0.000000D+00 E= 6.040253D-01 Symmetry=a1 + MO Center= -2.3D-17, 2.7D-15, -3.6D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 -1.470224 2 O s 36 -1.470224 3 O s - 9 0.882178 1 O pz 23 0.629919 2 O py - 38 -0.629919 3 O py 17 0.617249 2 O s - 32 0.617249 3 O s 2 0.587257 1 O s - 13 0.384194 1 O dyy 5 -0.363837 1 O pz - - Vector 17 Occ=0.000000D+00 E= 7.047711D-01 Symmetry=b2 - MO Center= -1.6D-16, 2.4D-15, -4.2D-02, r^2= 3.1D+00 + 36 -1.470223 3 O s 21 -1.470223 2 O s + 9 0.882181 1 O pz 38 -0.629919 3 O py + 23 0.629919 2 O py 32 0.617247 3 O s + 17 0.617247 2 O s 2 0.587258 1 O s + 13 0.384195 1 O dyy 5 -0.363839 1 O pz + + Vector 17 Occ=0.000000D+00 E= 7.047710D-01 Symmetry=b2 + MO Center= -2.1D-19, -5.6D-15, -4.2D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.694488 1 O py 38 0.801893 3 O py - 23 0.801893 2 O py 17 -0.468665 2 O s - 32 0.468665 3 O s 39 -0.435586 3 O pz - 24 0.435586 2 O pz 4 -0.417669 1 O py - 34 -0.367394 3 O py 19 -0.367394 2 O py - - Vector 18 Occ=0.000000D+00 E= 7.204454D-01 Symmetry=a1 - MO Center= -2.7D-16, -2.2D-16, 3.4D-01, r^2= 3.0D+00 + 8 1.694489 1 O py 23 0.801892 2 O py + 38 0.801892 3 O py 32 0.468665 3 O s + 17 -0.468665 2 O s 24 0.435584 2 O pz + 39 -0.435584 3 O pz 4 -0.417670 1 O py + 19 -0.367393 2 O py 34 -0.367393 3 O py + + Vector 18 Occ=0.000000D+00 E= 7.204456D-01 Symmetry=a1 + MO Center= -3.2D-17, -2.0D-15, 3.4D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.402216 1 O s 9 -1.027103 1 O pz - 38 0.736221 3 O py 23 -0.736221 2 O py - 39 -0.524006 3 O pz 24 -0.524006 2 O pz - 32 0.458012 3 O s 17 0.458012 2 O s - 5 0.382619 1 O pz 20 0.355190 2 O pz - - Vector 19 Occ=0.000000D+00 E= 7.525990D-01 Symmetry=b1 - MO Center= -3.0D-18, 1.2D-15, -1.4D-01, r^2= 1.7D+00 + 6 -1.402218 1 O s 9 -1.027101 1 O pz + 38 0.736220 3 O py 23 -0.736220 2 O py + 39 -0.524004 3 O pz 24 -0.524004 2 O pz + 17 0.458014 2 O s 32 0.458014 3 O s + 5 0.382618 1 O pz 35 0.355189 3 O pz + + Vector 19 Occ=0.000000D+00 E= 7.525989D-01 Symmetry=b1 + MO Center= -2.6D-20, -2.7D-15, -1.4D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.681213 1 O px 3 0.642965 1 O px - 18 0.480278 2 O px 33 0.480278 3 O px - 22 -0.354588 2 O px 37 -0.354588 3 O px - - Vector 20 Occ=0.000000D+00 E= 7.979100D-01 Symmetry=a1 - MO Center= 1.3D-17, -1.7D-18, 1.7D-01, r^2= 2.6D+00 + 7 -0.681215 1 O px 3 0.642966 1 O px + 33 0.480277 3 O px 18 0.480277 2 O px + 37 -0.354587 3 O px 22 -0.354587 2 O px + + Vector 20 Occ=0.000000D+00 E= 7.979102D-01 Symmetry=a1 + MO Center= 1.5D-17, -1.2D-15, 1.7D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -1.703438 1 O s 38 0.933769 3 O py - 23 -0.933769 2 O py 19 0.527970 2 O py - 34 -0.527970 3 O py 2 0.372836 1 O s - 21 0.345541 2 O s 36 0.345541 3 O s - 9 -0.339149 1 O pz 35 -0.310288 3 O pz - + 6 -1.703434 1 O s 23 -0.933769 2 O py + 38 0.933769 3 O py 19 0.527970 2 O py + 34 -0.527970 3 O py 2 0.372834 1 O s + 21 0.345543 2 O s 36 0.345543 3 O s + 9 -0.339150 1 O pz 35 -0.310288 3 O pz + Vector 21 Occ=0.000000D+00 E= 8.496409D-01 Symmetry=b2 - MO Center= -2.4D-16, -3.7D-15, 1.1D-01, r^2= 2.6D+00 + MO Center= 8.0D-18, 2.9D-15, 1.1D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.670562 3 O pz 24 -0.670562 2 O pz - 35 -0.524735 3 O pz 20 0.524735 2 O pz - 23 -0.468893 2 O py 38 -0.468893 3 O py - 14 -0.295419 1 O dyz 4 -0.286049 1 O py - 34 0.163430 3 O py 19 0.163430 2 O py - - Vector 22 Occ=0.000000D+00 E= 8.919669D-01 Symmetry=a2 - MO Center= -7.2D-17, -6.2D-15, 2.1D-01, r^2= 2.5D+00 + 24 0.670562 2 O pz 39 -0.670562 3 O pz + 20 -0.524735 2 O pz 35 0.524735 3 O pz + 38 0.468896 3 O py 23 0.468896 2 O py + 14 0.295420 1 O dyz 4 0.286048 1 O py + 34 -0.163432 3 O py 19 -0.163432 2 O py + + Vector 22 Occ=0.000000D+00 E= 8.919670D-01 Symmetry=a2 + MO Center= 2.4D-16, 7.4D-15, 2.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.825456 3 O px 22 -0.825456 2 O px - 33 -0.654067 3 O px 18 0.654067 2 O px - + 22 -0.825456 2 O px 37 0.825456 3 O px + 18 0.654067 2 O px 33 -0.654067 3 O px + center of mass -------------- @@ -2174,60 +2178,60 @@ File balance: exchanges= 0 moved= 0 time= 0.0 137.245240699394 0.000000000000 0.000000000000 0.000000000000 14.219309866611 0.000000000000 0.000000000000 0.000000000000 123.025930832783 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -12.000000 -12.000000 24.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.258693 -0.129346 -0.129346 0.000000 - - 2 2 0 0 -10.489552 -5.244776 -5.244776 0.000000 + 1 0 0 1 -0.258688 -0.129344 -0.129344 0.000000 + + 2 2 0 0 -10.489553 -5.244776 -5.244776 0.000000 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -12.625894 -37.079217 -37.079217 61.532540 + 2 0 2 0 -12.625892 -37.079216 -37.079216 61.532540 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -11.529618 -9.320768 -9.320768 7.111917 - + Parallel integral file used 5 records with 0 large values - Task times cpu: 2.0s wall: 3.6s - - + Task times cpu: 0.5s wall: 0.6s + + NWChem Input Module ------------------- - - - Ozone --- case t14: in-core DFT analytic gradient (combination potentials) - -------------------------------------------------------------------------- - + + + Ozone --- case t14: in-core DFT analytic gradient (combination potentials) + -------------------------------------------------------------------------- + NWChem DFT Module ----------------- - - + + Ozone --- case t14: in-core DFT analytic gradient (combination potentials) - - + + The DFT is already converged - Total DFT energy = -225.397498575448 + Total DFT energy = -225.397498578004 + + - - NWChem DFT Gradient Module -------------------------- - - + + Ozone --- case t14: in-core DFT analytic gradient (combination potentials) - - + + charge = 0.00 wavefunction = closed shell @@ -2240,24 +2244,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 -0.769844 0.000000 0.000000 0.084550 - 2 O 0.000000 1.961067 0.384922 0.000000 -0.073822 -0.042275 - 3 O 0.000000 -1.961067 0.384922 0.000000 0.073822 -0.042275 - + 2 O 0.000000 1.961067 0.384922 0.000000 -0.073823 -0.042275 + 3 O 0.000000 -1.961067 0.384922 0.000000 0.073823 -0.042275 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.53 | + | CPU | 0.00 | 0.10 | ---------------------------------------- - | WALL | 0.00 | 0.58 | + | WALL | 0.00 | 0.10 | ---------------------------------------- - Task times cpu: 1.1s wall: 1.2s - - - NWChem Input Module - ------------------- - - + Task times cpu: 0.2s wall: 0.2s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -2268,52 +2266,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 847 847 2.75e+04 8466 6719 5 0 0 -number of processes/call 1.04e+00 1.09e+00 1.04e+00 2.00e+00 0.00e+00 -bytes total: 3.88e+07 1.17e+07 2.00e+07 4.80e+02 0.00e+00 0.00e+00 -bytes remote: 4.00e+06 1.46e+06 2.06e+06 2.40e+02 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 561960 bytes - - - - - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.6" (2004), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. - - - CITATION - -------- - - Please use the following citation when publishing results - obtained with NWChem: - - T. P. Straatsma, E. Apra, T. L. Windus, M. Dupuis, E. J. Bylaska, - W. de Jong, S. Hirata, D. M. A. Smith, M. T. Hackler, L. Pollack, - R. J. Harrison, J. Nieplocha, V. Tipparaju, M. Krishnan, A. A. Auer, - E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, M. Valiev, - K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, - D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, - G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.6" (2004), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. - - - - Total times cpu: 15.8s wall: 23.0s +calls: 1061 1061 1.48e+04 4667 2224 0 0 1020 +number of processes/call 1.37e+00 1.45e+00 1.02e+00 0.00e+00 0.00e+00 +bytes total: 2.37e+07 7.58e+06 4.16e+06 0.00e+00 0.00e+00 8.16e+03 +bytes remote: 1.04e+07 2.44e+06 2.08e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 280544 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -2322,8 +2279,47 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 23 50 + maximum number of blocks 24 52 current total bytes 0 0 - maximum total bytes 3684356 43520220 - maximum total K-bytes 3685 43521 - maximum total M-bytes 4 44 + maximum total bytes 2474064 30961184 + maximum total K-bytes 2475 30962 + maximum total M-bytes 3 31 + + + NWChem Input Module + ------------------- + + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + + Total times cpu: 3.8s wall: 4.2s diff --git a/QA/tests/dft_sicperth2o/dft_sicperth2o.nw b/QA/tests/dft_sicperth2o/dft_sicperth2o.nw index a73a913bbc..b092ebdaaf 100644 --- a/QA/tests/dft_sicperth2o/dft_sicperth2o.nw +++ b/QA/tests/dft_sicperth2o/dft_sicperth2o.nw @@ -1,3 +1,4 @@ +echo title "h2o_sicpert" diff --git a/QA/tests/dft_siosi3/dft_siosi3.out b/QA/tests/dft_siosi3/dft_siosi3.out index 0a569c5d5b..b5341e443d 100644 --- a/QA/tests/dft_siosi3/dft_siosi3.out +++ b/QA/tests/dft_siosi3/dft_siosi3.out @@ -1,6 +1,5 @@ -ARMCI configured for 2 cluster nodes argument 1 = dft_siosi3.nw - + ============================== echo of input deck ============================== @@ -72,88 +71,53 @@ task dft - - - Northwest Computational Chemistry Package (NWChem) 4.0 + + + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = gestalt0 - program = /home/edo/nwchem/bin/DECOSF/nwchem.kill - date = Thu Nov 15 10:08:12 2001 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:29:40 2010 - compiled = Thu Nov 15 09:59:15 PST 2001 - source = /home/edo/nwchem + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = dft_siosi3.nw prefix = siosi3_64. - data base = ./siosi3_64.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/siosi3_64.db status = startup - nproc = 8 + nproc = 4 time left = -1s @@ -161,42 +125,41 @@ task dft Memory information ------------------ - heap = 4587516 doubles = 35.0 Mbytes - stack = 4587513 doubles = 35.0 Mbytes - global = 9175040 doubles = 70.0 Mbytes (distinct from heap & stack) - total = 18350069 doubles = 140.0 Mbytes - verify = yes - hardfail = no + heap = 4587521 doubles = 35.0 Mbytes + stack = 4587521 doubles = 35.0 Mbytes + global = 9175040 doubles = 70.0 Mbytes (distinct from heap & stack) + total = 18350082 doubles = 140.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + siosi3 ------ - CS symmetry detected ------ auto-z ------ - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 -0.58768366 -1.37681278 0.00000000 @@ -232,14 +195,14 @@ task dft 31 H 1.0000 -3.65580930 -6.17363924 -7.19357761 32 H 1.0000 -5.71471166 -1.72405931 -7.17477798 33 H 1.0000 -1.48506003 -2.44095670 -9.42723832 - + Atomic Mass ----------- - + O 15.994910 Si 27.976930 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 2313.2423767735 @@ -248,27 +211,27 @@ task dft X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 17 - + Symmetry unique atoms - + 1 2 4 5 6 10 11 12 16 17 18 19 20 21 22 23 24 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.59524 @@ -400,7 +363,46 @@ task dft 127 Torsion 8 3 9 13 30.06334 128 Torsion 9 3 7 15 115.87025 129 Torsion 9 3 8 14 -7.18581 - + + + XYZ format geometry + ------------------- + 33 + geometry + O -0.31098882 -0.72857800 0.00000000 + Si -0.04783828 -0.34873360 1.52685049 + Si -0.04783828 -0.34873360 -1.52685049 + O 1.49936844 -0.50986623 1.83468801 + O -0.87993438 -1.40361769 2.40579061 + O -0.49718386 1.13453342 1.80285074 + O 1.49936844 -0.50986623 -1.83468801 + O -0.49718386 1.13453342 -1.80285074 + O -0.87993438 -1.40361769 -2.40579061 + Si 2.90263899 0.00421806 2.38051728 + Si -1.66784135 -1.70365801 3.75553872 + Si -1.17834725 2.43925997 2.38469704 + Si -1.66784135 -1.70365801 -3.75553872 + Si -1.17834725 2.43925997 -2.38469704 + Si 2.90263899 0.00421806 -2.38051728 + H 3.27816044 1.41021551 1.76305053 + H 2.82947673 0.12880106 3.94199156 + H 3.99518533 -1.06674844 1.93418326 + H -2.67410291 2.54094530 1.86851424 + H -0.40530281 3.73412382 1.88642376 + H -1.13350611 2.39435010 3.95990190 + H -1.93457111 -3.26694943 3.80667761 + H -3.02409539 -0.91233296 3.79672927 + H -0.78585998 -1.29169875 4.98868004 + H 3.27816044 1.41021551 -1.76305053 + H 2.82947673 0.12880106 -3.94199156 + H 3.99518533 -1.06674844 -1.93418326 + H -2.67410291 2.54094530 -1.86851424 + H -0.40530281 3.73412382 -1.88642376 + H -1.13350611 2.39435010 -3.95990190 + H -1.93457111 -3.26694943 -3.80667761 + H -3.02409539 -0.91233296 -3.79672927 + H -0.78585998 -1.29169875 -4.98868004 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -420,26 +422,8 @@ task dft 13 Si | 9 O | 3.00736 | 3.00736 14 Si | 8 O | 2.99081 | 2.99081 15 Si | 7 O | 3.00661 | 3.00661 - 16 H | 10 Si | 2.98739 | 2.98739 - 17 H | 10 Si | 2.96336 | 2.96336 - 18 H | 10 Si | 3.01163 | 3.01163 - 19 H | 12 Si | 2.99632 | 2.99632 - 20 H | 12 Si | 3.00136 | 3.00136 - 21 H | 12 Si | 2.97912 | 2.97912 - 22 H | 11 Si | 2.99844 | 2.99844 - 23 H | 11 Si | 2.96832 | 2.96832 - 24 H | 11 Si | 2.96888 | 2.96888 - 25 H | 15 Si | 2.98739 | 2.98739 - 26 H | 15 Si | 2.96336 | 2.96336 - 27 H | 15 Si | 3.01163 | 3.01163 - 28 H | 14 Si | 2.99632 | 2.99632 - 29 H | 14 Si | 3.00136 | 3.00136 - 30 H | 14 Si | 2.97912 | 2.97912 - 31 H | 13 Si | 2.99844 | 2.99844 - 32 H | 13 Si | 2.96832 | 2.96832 - 33 H | 13 Si | 2.96888 | 2.96888 ------------------------------------------------------------------------------ - number of included internuclear distances: 32 + number of included internuclear distances: 14 ============================================================================== @@ -468,48 +452,15 @@ task dft 3 Si | 7 O | 15 Si | 153.42 3 Si | 8 O | 14 Si | 164.59 3 Si | 9 O | 13 Si | 147.65 - 4 O | 10 Si | 16 H | 111.28 - 4 O | 10 Si | 17 H | 109.03 - 4 O | 10 Si | 18 H | 106.94 - 16 H | 10 Si | 17 H | 109.23 - 16 H | 10 Si | 18 H | 108.99 - 17 H | 10 Si | 18 H | 111.36 - 5 O | 11 Si | 22 H | 107.24 - 5 O | 11 Si | 23 H | 110.78 - 5 O | 11 Si | 24 H | 109.78 - 22 H | 11 Si | 23 H | 110.51 - 22 H | 11 Si | 24 H | 109.11 - 23 H | 11 Si | 24 H | 109.39 - 6 O | 12 Si | 19 H | 109.83 - 6 O | 12 Si | 20 H | 110.32 - 6 O | 12 Si | 21 H | 109.37 - 19 H | 12 Si | 20 H | 107.74 - 19 H | 12 Si | 21 H | 110.73 - 20 H | 12 Si | 21 H | 108.84 - 9 O | 13 Si | 31 H | 107.24 - 9 O | 13 Si | 32 H | 110.78 - 9 O | 13 Si | 33 H | 109.78 - 31 H | 13 Si | 32 H | 110.51 - 31 H | 13 Si | 33 H | 109.11 - 32 H | 13 Si | 33 H | 109.39 - 8 O | 14 Si | 28 H | 109.83 - 8 O | 14 Si | 29 H | 110.32 - 8 O | 14 Si | 30 H | 109.37 - 28 H | 14 Si | 29 H | 107.74 - 28 H | 14 Si | 30 H | 110.73 - 29 H | 14 Si | 30 H | 108.84 - 7 O | 15 Si | 25 H | 111.28 - 7 O | 15 Si | 26 H | 109.03 - 7 O | 15 Si | 27 H | 106.94 - 25 H | 15 Si | 26 H | 109.23 - 25 H | 15 Si | 27 H | 108.99 - 26 H | 15 Si | 27 H | 111.36 ------------------------------------------------------------------------------ - number of included internuclear angles: 55 + number of included internuclear angles: 19 ============================================================================== + library name resolved from: .nwchemrc + library file name is: + Basis "ao basis" -> "" (cartesian) ----- H (Hydrogen) @@ -520,11 +471,11 @@ task dft 1 S 7.48321810E+00 0.073729 1 S 1.77746760E+00 0.295858 1 S 5.19329500E-01 0.715905 - + 2 S 1.54110000E-01 1.000000 - + 3 P 7.50000000E-01 1.000000 - + O (Oxygen) ---------- Exponent Coefficients @@ -535,21 +486,21 @@ task dft 1 S 4.95166880E+01 -0.245116 1 S 1.56664400E+01 -0.480285 1 S 5.17935990E+00 -0.335943 - + 2 S 1.06014410E+01 0.078806 2 S 9.42317000E-01 -0.567695 - + 3 S 2.77474600E-01 1.000000 - + 4 P 3.34241260E+01 0.017560 4 P 7.62217140E+00 0.107630 4 P 2.23820930E+00 0.323526 4 P 6.86730000E-01 0.483223 - + 5 P 1.93813500E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + Si (Silicon) ------------ Exponent Coefficients @@ -560,29 +511,29 @@ task dft 1 S 1.63773640E+02 -0.235251 1 S 5.22670280E+01 -0.476619 1 S 1.75416810E+01 -0.350773 - + 2 S 3.51241390E+01 0.090214 2 S 3.56542270E+00 -0.572255 2 S 1.25914740E+00 -0.504554 - + 3 S 1.94701440E+00 -0.150835 3 S 2.36757300E-01 0.674559 - + 4 S 8.58966000E-02 1.000000 - + 5 P 1.59681740E+02 -0.012393 5 P 3.72581720E+01 -0.085080 5 P 1.14382530E+01 -0.290551 5 P 3.82783360E+00 -0.498559 5 P 1.26790030E+00 -0.332562 - + 6 P 5.34409500E-01 -0.226437 6 P 1.82903100E-01 -0.555304 - + 7 P 6.17873000E-02 1.000000 - + 8 D 4.50000000E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -594,6 +545,9 @@ task dft Si DZVP (DFT Orbital) 8 19 4s3p1d + library name resolved from: .nwchemrc + library file name is: + Basis "cd basis" -> "" (cartesian) ----- H (Hydrogen) @@ -601,85 +555,85 @@ task dft Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.50000000E+01 1.000000 - + 2 S 7.50000000E+00 1.000000 - + 3 S 3.00000000E-01 1.000000 - + 4 S 1.50000000E+00 1.000000 - + 5 P 1.50000000E+00 1.000000 - + 6 D 1.50000000E+00 1.000000 - + O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 2.00000000E+03 1.000000 - + 2 S 4.00000000E+02 1.000000 - + 3 S 1.00000000E+02 1.000000 - + 4 S 2.50000000E+01 1.000000 - + 5 S 7.80000000E+00 1.000000 - + 6 P 7.80000000E+00 1.000000 - + 7 S 1.56000000E+00 1.000000 - + 8 P 1.56000000E+00 1.000000 - + 9 S 3.90000000E-01 1.000000 - + 10 P 3.90000000E-01 1.000000 - + 11 D 7.80000000E+00 1.000000 - + 12 D 1.56000000E+00 1.000000 - + 13 D 3.90000000E-01 1.000000 - + Si (Silicon) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 9.83000000E+03 1.000000 - + 2 S 1.96600000E+03 1.000000 - + 3 S 4.92000000E+02 1.000000 - + 4 S 1.23000000E+02 1.000000 - + 5 S 3.07200000E+01 1.000000 - + 6 S 9.60000000E+00 1.000000 - + 7 P 9.60000000E+00 1.000000 - + 8 S 1.92000000E+00 1.000000 - + 9 P 1.92000000E+00 1.000000 - + 10 S 4.80000000E-01 1.000000 - + 11 P 4.80000000E-01 1.000000 - + 12 S 1.20000000E-01 1.000000 - + 13 P 1.20000000E-01 1.000000 - + 14 D 9.60000000E+00 1.000000 - + 15 D 1.92000000E+00 1.000000 - + 16 D 4.80000000E-01 1.000000 - + 17 D 1.20000000E-01 1.000000 - + Summary of "cd basis" -> "" (cartesian) @@ -691,14 +645,16 @@ task dft Si DGauss A1 DFT Coulomb Fitting 17 45 9s4p4d + NWChem DFT Module ----------------- - - + + siosi3 - - - + + + Caching 1-el integrals + General Information ------------------- SCF calculation type: DFT @@ -716,15 +672,15 @@ task dft A Charge density fitting basis will be used. CD basis - number of functions: 832 number of shells: 335 - Convergence on energy requested: 0.10D-05 - Convergence on density requested: 0.10D-04 - Convergence on gradient requested: 0.50D-03 - + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + XC Information -------------- - Slater Exchange Functional 1.00 local - VWN V Correlation Functional 1.00 local - + Slater Exchange Functional 1.000 local + VWN V Correlation Functional 1.000 local + Grid Information ---------------- Grid used for XC integration: medium @@ -738,13 +694,13 @@ task dft Grid pruning is: on Number of quadrature shells: 953 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 0.10D-01 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -753,59 +709,57 @@ task dft dE on: N/A N/A start dE off: N/A N/A 30 iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 0.10D-09 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 0.10D-09 - Spatial weight screening/radius(au): 0.41D+02 + Schwarz screening/accCoul: 1.00D-10 <<<<<< Before call to DFT_SCF. >>>>>> - <<<<<< date: Nov 15 time: 10:08:25 >>>>>> + <<<<<< date: Oct 25 time: 15:29:41 >>>>>> <<<<<< Before 3c-2e initialize. >>>>>> - <<<<<< date: Nov 15 time: 10:08:25 >>>>>> + <<<<<< date: Oct 25 time: 15:29:41 >>>>>> + - Skipping SCF linear dependence check. - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -2842.55896089 - + Non-variational initial energy ------------------------------ - Total energy = -2848.606997 + Total energy = -2848.609786 1-e energy = -8548.884472 - 2-e energy = 3387.035098 - HOMO = -0.373271 - LUMO = -0.027062 - - + 2-e energy = 3387.032309 + HOMO = -0.373293 + LUMO = -0.026963 + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a" 2 a' 3 a" 4 a' 5 a" 6 a' 7 a" 8 a' 9 a' 10 a" 11 a' 12 a" 13 a' 14 a" 15 a' - 16 a" 17 a' 18 a" 19 a' 20 a" - 21 a' 22 a' 23 a" 24 a' 25 a" + 16 a" 17 a' 18 a" 19 a' 20 a' + 21 a" 22 a' 23 a" 24 a' 25 a" 26 a" 27 a' 28 a' 29 a" 30 a" - 31 a' 32 a" 33 a' 34 a" 35 a' + 31 a' 32 a" 33 a' 34 a' 35 a" 36 a" 37 a' 38 a" 39 a' 40 a' 41 a" 42 a' 43 a" 44 a' 45 a" 46 a' 47 a" 48 a' 49 a" 50 a' @@ -820,1771 +774,1835 @@ task dft 91 a" 92 a' 93 a" 94 a' 95 a" 96 a' 97 a' 98 a" 99 a" 100 a' 101 a' 102 a" 103 a' - - + + Time after variat. SCF: 5.4 + 3 Center 2 Electron Integral Information ---------------------------------------- - Maximum number of 3-center 2e- integrals is: 100180288. - This is reduced with Schwarz screening to: 34775936. - Incore requires a per proc buffer size of: 5549168. - The minimum integral buffer size is: 299520. - Minimum dble words available (all nodes) is: 9146676 - This is reduced (for later use) to: 7967774 - Suggested buffer size is: 5549168 + Maximum number of 3-center 2e- integrals is: 100180288. + This is reduced with Schwarz screening to: 34775936. + Incore requires a per proc buffer size of: 11094240. + The minimum integral buffer size is: 599040 + Minimum dble words available (all nodes) is: 9146860 + This is reduced (for later use) to: 8422762 + Suggested buffer size is: 5000000 - 5.549 MW buffer allocated for incore 3-center + Extra Local Memory (stack+heap) needed for incore: 21 Mbytes + + 5.000 MW buffer allocated for incore 3-center 2e- integral storage on stack. - The percent of 3c 2e- integrals held in-core is: 100.00 + The percent of 3c 2e- integrals held in-core is: 35.97 - Time prior to 1st pass: 25.3 + Time prior to 1st pass: 6.4 <<<<<< Before SCF iter loop. >>>>>> - <<<<<< date: Nov 15 time: 10:08:39 >>>>>> + <<<<<< date: Oct 25 time: 15:29:47 >>>>>> <<<<<< calling 1-e int >>>>>> - <<<<<< date: Nov 15 time: 10:08:39 >>>>>> + <<<<<< date: Oct 25 time: 15:29:47 >>>>>> + Kinetic Matrix Time: 0.0s + Potential Matrix Time: 0.0s <<<<<< Before call to FITCD. >>>>>> - <<<<<< date: Nov 15 time: 10:08:39 >>>>>> + <<<<<< date: Oct 25 time: 15:29:47 >>>>>> <<<<<< Before call to GETVCOUL. >>>>>> - <<<<<< date: Nov 15 time: 10:08:39 >>>>>> + <<<<<< date: Oct 25 time: 15:29:47 >>>>>> <<<<<< Before call to GETVXC. >>>>>> - <<<<<< date: Nov 15 time: 10:08:39 >>>>>> + <<<<<< date: Oct 25 time: 15:29:48 >>>>>> + Fock_2e Build Time: 0.0s - Grid_pts file = ./siosi3_64.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/siosi3_64.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 27 Max. records in file = 34013 + Max. records in memory = 52 Max. recs in file = 111204 + Fock_xc Build Time: 3.7s <<<<<< End of parallel region. >>>>>> - <<<<<< date: Nov 15 time: 10:08:48 >>>>>> + <<<<<< date: Oct 25 time: 15:29:52 >>>>>> + Total Fock Matrix Build Time: 5.6s <<<<<< calling diis driver >>>>>> - <<<<<< date: Nov 15 time: 10:08:48 >>>>>> + <<<<<< date: Oct 25 time: 15:29:52 >>>>>> <<<<<< called diis driver >>>>>> - <<<<<< date: Nov 15 time: 10:08:53 >>>>>> + <<<<<< date: Oct 25 time: 15:29:52 >>>>>> <<<<<< calling diag >>>>>> - <<<<<< date: Nov 15 time: 10:08:53 >>>>>> + <<<<<< date: Oct 25 time: 15:29:52 >>>>>> <<<<<< called diag >>>>>> - <<<<<< date: Nov 15 time: 10:08:54 >>>>>> + <<<<<< date: Oct 25 time: 15:29:52 >>>>>> + Diagonalization Time: 0.2s <<<<<< calling densm >>>>>> - <<<<<< date: Nov 15 time: 10:08:55 >>>>>> + <<<<<< date: Oct 25 time: 15:29:53 >>>>>> <<<<<< called densm >>>>>> - <<<<<< date: Nov 15 time: 10:08:55 >>>>>> + <<<<<< date: Oct 25 time: 15:29:53 >>>>>> Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 4.23 4229324 + Heap Space remaining (MW): 3.92 3922254 Stack Space remaining (MW): 0.00 0 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -2840.3276199196 -5.15D+03 9.85D-03 6.29D+00 41.0 + d= 0,ls=0.0,diis 1 -2840.3307697689 -5.15D+03 9.83D-03 6.29D+00 12.4 <<<<<< calling scfcvg >>>>>> - <<<<<< date: Nov 15 time: 10:08:55 >>>>>> + <<<<<< date: Oct 25 time: 15:29:53 >>>>>> <<<<<< called scfcvg >>>>>> - <<<<<< date: Nov 15 time: 10:08:55 >>>>>> + <<<<<< date: Oct 25 time: 15:29:53 >>>>>> <<<<<< calling 1-e int >>>>>> - <<<<<< date: Nov 15 time: 10:08:55 >>>>>> + <<<<<< date: Oct 25 time: 15:29:53 >>>>>> + Kinetic Matrix Time: 0.0s + Potential Matrix Time: 0.0s <<<<<< Before call to FITCD. >>>>>> - <<<<<< date: Nov 15 time: 10:08:55 >>>>>> + <<<<<< date: Oct 25 time: 15:29:53 >>>>>> <<<<<< Before call to GETVCOUL. >>>>>> - <<<<<< date: Nov 15 time: 10:08:55 >>>>>> + <<<<<< date: Oct 25 time: 15:29:53 >>>>>> <<<<<< Before call to GETVXC. >>>>>> - <<<<<< date: Nov 15 time: 10:08:55 >>>>>> + <<<<<< date: Oct 25 time: 15:29:56 >>>>>> + Fock_2e Build Time: 0.0s + Fock_xc Build Time: 2.9s <<<<<< End of parallel region. >>>>>> - <<<<<< date: Nov 15 time: 10:09:00 >>>>>> + <<<<<< date: Oct 25 time: 15:29:59 >>>>>> + Total Fock Matrix Build Time: 5.9s <<<<<< calling diis driver >>>>>> - <<<<<< date: Nov 15 time: 10:09:00 >>>>>> + <<<<<< date: Oct 25 time: 15:29:59 >>>>>> <<<<<< called diis driver >>>>>> - <<<<<< date: Nov 15 time: 10:09:00 >>>>>> + <<<<<< date: Oct 25 time: 15:29:59 >>>>>> <<<<<< calling diag >>>>>> - <<<<<< date: Nov 15 time: 10:09:01 >>>>>> + <<<<<< date: Oct 25 time: 15:29:59 >>>>>> <<<<<< called diag >>>>>> - <<<<<< date: Nov 15 time: 10:09:01 >>>>>> + <<<<<< date: Oct 25 time: 15:29:59 >>>>>> + Diagonalization Time: 0.2s <<<<<< calling densm >>>>>> - <<<<<< date: Nov 15 time: 10:09:02 >>>>>> + <<<<<< date: Oct 25 time: 15:29:59 >>>>>> <<<<<< called densm >>>>>> - <<<<<< date: Nov 15 time: 10:09:02 >>>>>> + <<<<<< date: Oct 25 time: 15:29:59 >>>>>> - d= 0,ls=0.0,diis 2 -2839.6773493987 6.50D-01 6.68D-03 1.09D+01 47.8 + d= 0,ls=0.0,diis 2 -2839.6817955115 6.49D-01 6.68D-03 1.08D+01 18.7 <<<<<< calling scfcvg >>>>>> - <<<<<< date: Nov 15 time: 10:09:02 >>>>>> + <<<<<< date: Oct 25 time: 15:29:59 >>>>>> <<<<<< called scfcvg >>>>>> - <<<<<< date: Nov 15 time: 10:09:02 >>>>>> + <<<<<< date: Oct 25 time: 15:29:59 >>>>>> <<<<<< calling 1-e int >>>>>> - <<<<<< date: Nov 15 time: 10:09:02 >>>>>> + <<<<<< date: Oct 25 time: 15:29:59 >>>>>> + Kinetic Matrix Time: 0.0s + Potential Matrix Time: 0.0s <<<<<< Before call to FITCD. >>>>>> - <<<<<< date: Nov 15 time: 10:09:02 >>>>>> + <<<<<< date: Oct 25 time: 15:29:59 >>>>>> <<<<<< Before call to GETVCOUL. >>>>>> - <<<<<< date: Nov 15 time: 10:09:02 >>>>>> + <<<<<< date: Oct 25 time: 15:30:00 >>>>>> <<<<<< Before call to GETVXC. >>>>>> - <<<<<< date: Nov 15 time: 10:09:02 >>>>>> + <<<<<< date: Oct 25 time: 15:30:02 >>>>>> + Fock_2e Build Time: 0.0s + Fock_xc Build Time: 2.9s <<<<<< End of parallel region. >>>>>> - <<<<<< date: Nov 15 time: 10:09:07 >>>>>> + <<<<<< date: Oct 25 time: 15:30:05 >>>>>> + Total Fock Matrix Build Time: 5.8s <<<<<< calling diis driver >>>>>> - <<<<<< date: Nov 15 time: 10:09:07 >>>>>> + <<<<<< date: Oct 25 time: 15:30:05 >>>>>> <<<<<< called diis driver >>>>>> - <<<<<< date: Nov 15 time: 10:09:08 >>>>>> + <<<<<< date: Oct 25 time: 15:30:05 >>>>>> <<<<<< calling diag >>>>>> - <<<<<< date: Nov 15 time: 10:09:08 >>>>>> + <<<<<< date: Oct 25 time: 15:30:05 >>>>>> <<<<<< called diag >>>>>> - <<<<<< date: Nov 15 time: 10:09:08 >>>>>> + <<<<<< date: Oct 25 time: 15:30:05 >>>>>> + Diagonalization Time: 0.2s <<<<<< calling densm >>>>>> - <<<<<< date: Nov 15 time: 10:09:09 >>>>>> + <<<<<< date: Oct 25 time: 15:30:05 >>>>>> <<<<<< called densm >>>>>> - <<<<<< date: Nov 15 time: 10:09:09 >>>>>> + <<<<<< date: Oct 25 time: 15:30:05 >>>>>> - d= 0,ls=0.0,diis 3 -2840.6223310502 -9.45D-01 2.05D-03 9.97D-01 54.6 + d= 0,ls=0.0,diis 3 -2840.6217101245 -9.40D-01 2.05D-03 9.96D-01 24.9 <<<<<< calling scfcvg >>>>>> - <<<<<< date: Nov 15 time: 10:09:09 >>>>>> + <<<<<< date: Oct 25 time: 15:30:05 >>>>>> <<<<<< called scfcvg >>>>>> - <<<<<< date: Nov 15 time: 10:09:09 >>>>>> + <<<<<< date: Oct 25 time: 15:30:05 >>>>>> <<<<<< calling 1-e int >>>>>> - <<<<<< date: Nov 15 time: 10:09:09 >>>>>> + <<<<<< date: Oct 25 time: 15:30:05 >>>>>> + Kinetic Matrix Time: 0.0s + Potential Matrix Time: 0.0s <<<<<< Before call to FITCD. >>>>>> - <<<<<< date: Nov 15 time: 10:09:09 >>>>>> + <<<<<< date: Oct 25 time: 15:30:05 >>>>>> <<<<<< Before call to GETVCOUL. >>>>>> - <<<<<< date: Nov 15 time: 10:09:09 >>>>>> + <<<<<< date: Oct 25 time: 15:30:06 >>>>>> <<<<<< Before call to GETVXC. >>>>>> - <<<<<< date: Nov 15 time: 10:09:09 >>>>>> + <<<<<< date: Oct 25 time: 15:30:08 >>>>>> + Fock_2e Build Time: 0.0s + Fock_xc Build Time: 3.0s <<<<<< End of parallel region. >>>>>> - <<<<<< date: Nov 15 time: 10:09:14 >>>>>> + <<<<<< date: Oct 25 time: 15:30:11 >>>>>> + Total Fock Matrix Build Time: 5.9s <<<<<< calling diis driver >>>>>> - <<<<<< date: Nov 15 time: 10:09:14 >>>>>> + <<<<<< date: Oct 25 time: 15:30:11 >>>>>> <<<<<< called diis driver >>>>>> - <<<<<< date: Nov 15 time: 10:09:15 >>>>>> + <<<<<< date: Oct 25 time: 15:30:11 >>>>>> <<<<<< calling diag >>>>>> - <<<<<< date: Nov 15 time: 10:09:15 >>>>>> + <<<<<< date: Oct 25 time: 15:30:11 >>>>>> <<<<<< called diag >>>>>> - <<<<<< date: Nov 15 time: 10:09:15 >>>>>> + <<<<<< date: Oct 25 time: 15:30:11 >>>>>> + Diagonalization Time: 0.2s <<<<<< calling densm >>>>>> - <<<<<< date: Nov 15 time: 10:09:16 >>>>>> + <<<<<< date: Oct 25 time: 15:30:11 >>>>>> <<<<<< called densm >>>>>> - <<<<<< date: Nov 15 time: 10:09:16 >>>>>> + <<<<<< date: Oct 25 time: 15:30:11 >>>>>> - d= 0,ls=0.0,diis 4 -2840.7145203346 -9.22D-02 6.65D-04 6.29D-02 61.5 + d= 0,ls=0.0,diis 4 -2840.7153466613 -9.36D-02 6.66D-04 6.30D-02 31.2 <<<<<< calling scfcvg >>>>>> - <<<<<< date: Nov 15 time: 10:09:16 >>>>>> + <<<<<< date: Oct 25 time: 15:30:11 >>>>>> <<<<<< called scfcvg >>>>>> - <<<<<< date: Nov 15 time: 10:09:16 >>>>>> + <<<<<< date: Oct 25 time: 15:30:11 >>>>>> <<<<<< calling 1-e int >>>>>> - <<<<<< date: Nov 15 time: 10:09:16 >>>>>> + <<<<<< date: Oct 25 time: 15:30:11 >>>>>> + Kinetic Matrix Time: 0.0s + Potential Matrix Time: 0.0s <<<<<< Before call to FITCD. >>>>>> - <<<<<< date: Nov 15 time: 10:09:16 >>>>>> + <<<<<< date: Oct 25 time: 15:30:11 >>>>>> <<<<<< Before call to GETVCOUL. >>>>>> - <<<<<< date: Nov 15 time: 10:09:16 >>>>>> + <<<<<< date: Oct 25 time: 15:30:12 >>>>>> <<<<<< Before call to GETVXC. >>>>>> - <<<<<< date: Nov 15 time: 10:09:16 >>>>>> + <<<<<< date: Oct 25 time: 15:30:14 >>>>>> + Fock_2e Build Time: 0.0s + Fock_xc Build Time: 3.0s <<<<<< End of parallel region. >>>>>> - <<<<<< date: Nov 15 time: 10:09:21 >>>>>> + <<<<<< date: Oct 25 time: 15:30:17 >>>>>> + Total Fock Matrix Build Time: 5.9s <<<<<< calling diis driver >>>>>> - <<<<<< date: Nov 15 time: 10:09:21 >>>>>> + <<<<<< date: Oct 25 time: 15:30:17 >>>>>> <<<<<< called diis driver >>>>>> - <<<<<< date: Nov 15 time: 10:09:22 >>>>>> + <<<<<< date: Oct 25 time: 15:30:18 >>>>>> <<<<<< calling diag >>>>>> - <<<<<< date: Nov 15 time: 10:09:22 >>>>>> + <<<<<< date: Oct 25 time: 15:30:18 >>>>>> <<<<<< called diag >>>>>> - <<<<<< date: Nov 15 time: 10:09:22 >>>>>> + <<<<<< date: Oct 25 time: 15:30:18 >>>>>> + Diagonalization Time: 0.2s <<<<<< calling densm >>>>>> - <<<<<< date: Nov 15 time: 10:09:23 >>>>>> + <<<<<< date: Oct 25 time: 15:30:18 >>>>>> <<<<<< called densm >>>>>> - <<<<<< date: Nov 15 time: 10:09:23 >>>>>> + <<<<<< date: Oct 25 time: 15:30:18 >>>>>> - d= 0,ls=0.0,diis 5 -2840.7223157435 -7.80D-03 2.05D-04 9.84D-03 68.3 + d= 0,ls=0.0,diis 5 -2840.7228051396 -7.46D-03 2.05D-04 9.83D-03 37.5 <<<<<< calling scfcvg >>>>>> - <<<<<< date: Nov 15 time: 10:09:23 >>>>>> + <<<<<< date: Oct 25 time: 15:30:18 >>>>>> <<<<<< called scfcvg >>>>>> - <<<<<< date: Nov 15 time: 10:09:23 >>>>>> + <<<<<< date: Oct 25 time: 15:30:18 >>>>>> <<<<<< calling 1-e int >>>>>> - <<<<<< date: Nov 15 time: 10:09:23 >>>>>> + <<<<<< date: Oct 25 time: 15:30:18 >>>>>> + Kinetic Matrix Time: 0.0s + Potential Matrix Time: 0.0s <<<<<< Before call to FITCD. >>>>>> - <<<<<< date: Nov 15 time: 10:09:23 >>>>>> + <<<<<< date: Oct 25 time: 15:30:18 >>>>>> <<<<<< Before call to GETVCOUL. >>>>>> - <<<<<< date: Nov 15 time: 10:09:23 >>>>>> + <<<<<< date: Oct 25 time: 15:30:19 >>>>>> <<<<<< Before call to GETVXC. >>>>>> - <<<<<< date: Nov 15 time: 10:09:23 >>>>>> + <<<<<< date: Oct 25 time: 15:30:21 >>>>>> + Fock_2e Build Time: 0.0s + Fock_xc Build Time: 3.0s <<<<<< End of parallel region. >>>>>> - <<<<<< date: Nov 15 time: 10:09:28 >>>>>> + <<<<<< date: Oct 25 time: 15:30:24 >>>>>> + Total Fock Matrix Build Time: 6.0s <<<<<< calling diis driver >>>>>> - <<<<<< date: Nov 15 time: 10:09:28 >>>>>> + <<<<<< date: Oct 25 time: 15:30:24 >>>>>> <<<<<< called diis driver >>>>>> - <<<<<< date: Nov 15 time: 10:09:29 >>>>>> + <<<<<< date: Oct 25 time: 15:30:24 >>>>>> <<<<<< calling diag >>>>>> - <<<<<< date: Nov 15 time: 10:09:29 >>>>>> + <<<<<< date: Oct 25 time: 15:30:24 >>>>>> <<<<<< called diag >>>>>> - <<<<<< date: Nov 15 time: 10:09:29 >>>>>> + <<<<<< date: Oct 25 time: 15:30:24 >>>>>> + Diagonalization Time: 0.2s <<<<<< calling densm >>>>>> - <<<<<< date: Nov 15 time: 10:09:30 >>>>>> + <<<<<< date: Oct 25 time: 15:30:24 >>>>>> <<<<<< called densm >>>>>> - <<<<<< date: Nov 15 time: 10:09:30 >>>>>> + <<<<<< date: Oct 25 time: 15:30:24 >>>>>> - d= 0,ls=0.0,diis 6 -2840.7232032006 -8.87D-04 7.44D-05 7.84D-04 75.1 + d= 0,ls=0.0,diis 6 -2840.7236417565 -8.37D-04 7.43D-05 7.84D-04 43.9 <<<<<< calling scfcvg >>>>>> - <<<<<< date: Nov 15 time: 10:09:30 >>>>>> + <<<<<< date: Oct 25 time: 15:30:24 >>>>>> <<<<<< called scfcvg >>>>>> - <<<<<< date: Nov 15 time: 10:09:30 >>>>>> + <<<<<< date: Oct 25 time: 15:30:24 >>>>>> <<<<<< calling 1-e int >>>>>> - <<<<<< date: Nov 15 time: 10:09:30 >>>>>> + <<<<<< date: Oct 25 time: 15:30:24 >>>>>> + Kinetic Matrix Time: 0.0s + Potential Matrix Time: 0.0s <<<<<< Before call to FITCD. >>>>>> - <<<<<< date: Nov 15 time: 10:09:30 >>>>>> + <<<<<< date: Oct 25 time: 15:30:24 >>>>>> <<<<<< Before call to GETVCOUL. >>>>>> - <<<<<< date: Nov 15 time: 10:09:30 >>>>>> + <<<<<< date: Oct 25 time: 15:30:25 >>>>>> <<<<<< Before call to GETVXC. >>>>>> - <<<<<< date: Nov 15 time: 10:09:30 >>>>>> + <<<<<< date: Oct 25 time: 15:30:27 >>>>>> + Fock_2e Build Time: 0.0s + Fock_xc Build Time: 3.0s <<<<<< End of parallel region. >>>>>> - <<<<<< date: Nov 15 time: 10:09:37 >>>>>> + <<<<<< date: Oct 25 time: 15:30:30 >>>>>> + Total Fock Matrix Build Time: 5.8s <<<<<< calling diis driver >>>>>> - <<<<<< date: Nov 15 time: 10:09:37 >>>>>> + <<<<<< date: Oct 25 time: 15:30:30 >>>>>> <<<<<< called diis driver >>>>>> - <<<<<< date: Nov 15 time: 10:09:37 >>>>>> + <<<<<< date: Oct 25 time: 15:30:30 >>>>>> <<<<<< calling diag >>>>>> - <<<<<< date: Nov 15 time: 10:09:38 >>>>>> + <<<<<< date: Oct 25 time: 15:30:30 >>>>>> <<<<<< called diag >>>>>> - <<<<<< date: Nov 15 time: 10:09:38 >>>>>> + <<<<<< date: Oct 25 time: 15:30:31 >>>>>> + Diagonalization Time: 0.2s <<<<<< calling densm >>>>>> - <<<<<< date: Nov 15 time: 10:09:39 >>>>>> + <<<<<< date: Oct 25 time: 15:30:31 >>>>>> <<<<<< called densm >>>>>> - <<<<<< date: Nov 15 time: 10:09:39 >>>>>> + <<<<<< date: Oct 25 time: 15:30:31 >>>>>> - d= 0,ls=0.0,diis 7 -2840.7237414193 -5.38D-04 1.15D-05 1.36D-05 83.7 + d= 0,ls=0.0,diis 7 -2840.7237417715 -1.00D-04 1.03D-05 1.24D-05 50.1 <<<<<< calling scfcvg >>>>>> - <<<<<< date: Nov 15 time: 10:09:39 >>>>>> + <<<<<< date: Oct 25 time: 15:30:31 >>>>>> <<<<<< called scfcvg >>>>>> - <<<<<< date: Nov 15 time: 10:09:39 >>>>>> + <<<<<< date: Oct 25 time: 15:30:31 >>>>>> <<<<<< calling 1-e int >>>>>> - <<<<<< date: Nov 15 time: 10:09:39 >>>>>> + <<<<<< date: Oct 25 time: 15:30:31 >>>>>> + Kinetic Matrix Time: 0.0s + Potential Matrix Time: 0.0s <<<<<< Before call to FITCD. >>>>>> - <<<<<< date: Nov 15 time: 10:09:39 >>>>>> + <<<<<< date: Oct 25 time: 15:30:31 >>>>>> <<<<<< Before call to GETVCOUL. >>>>>> - <<<<<< date: Nov 15 time: 10:09:39 >>>>>> + <<<<<< date: Oct 25 time: 15:30:32 >>>>>> <<<<<< Before call to GETVXC. >>>>>> - <<<<<< date: Nov 15 time: 10:09:39 >>>>>> + <<<<<< date: Oct 25 time: 15:30:34 >>>>>> + Fock_2e Build Time: 0.0s + Fock_xc Build Time: 3.0s <<<<<< End of parallel region. >>>>>> - <<<<<< date: Nov 15 time: 10:09:46 >>>>>> + <<<<<< date: Oct 25 time: 15:30:37 >>>>>> + Total Fock Matrix Build Time: 5.9s <<<<<< calling diis driver >>>>>> - <<<<<< date: Nov 15 time: 10:09:46 >>>>>> + <<<<<< date: Oct 25 time: 15:30:37 >>>>>> <<<<<< called diis driver >>>>>> - <<<<<< date: Nov 15 time: 10:09:46 >>>>>> + <<<<<< date: Oct 25 time: 15:30:37 >>>>>> <<<<<< calling diag >>>>>> - <<<<<< date: Nov 15 time: 10:09:46 >>>>>> + <<<<<< date: Oct 25 time: 15:30:37 >>>>>> <<<<<< called diag >>>>>> - <<<<<< date: Nov 15 time: 10:09:47 >>>>>> + <<<<<< date: Oct 25 time: 15:30:37 >>>>>> + Diagonalization Time: 0.2s <<<<<< calling densm >>>>>> - <<<<<< date: Nov 15 time: 10:09:47 >>>>>> + <<<<<< date: Oct 25 time: 15:30:37 >>>>>> <<<<<< called densm >>>>>> - <<<<<< date: Nov 15 time: 10:09:47 >>>>>> + <<<<<< date: Oct 25 time: 15:30:37 >>>>>> - d= 0,ls=0.0,diis 8 -2840.7237426250 -1.21D-06 4.63D-06 5.37D-06 92.4 + d= 0,ls=0.0,diis 8 -2840.7237428184 -1.05D-06 3.98D-06 5.63D-06 56.4 <<<<<< calling scfcvg >>>>>> - <<<<<< date: Nov 15 time: 10:09:48 >>>>>> + <<<<<< date: Oct 25 time: 15:30:37 >>>>>> <<<<<< called scfcvg >>>>>> - <<<<<< date: Nov 15 time: 10:09:48 >>>>>> + <<<<<< date: Oct 25 time: 15:30:37 >>>>>> <<<<<< calling 1-e int >>>>>> - <<<<<< date: Nov 15 time: 10:09:48 >>>>>> + <<<<<< date: Oct 25 time: 15:30:37 >>>>>> + Kinetic Matrix Time: 0.0s + Potential Matrix Time: 0.0s <<<<<< Before call to FITCD. >>>>>> - <<<<<< date: Nov 15 time: 10:09:48 >>>>>> + <<<<<< date: Oct 25 time: 15:30:37 >>>>>> <<<<<< Before call to GETVCOUL. >>>>>> - <<<<<< date: Nov 15 time: 10:09:48 >>>>>> + <<<<<< date: Oct 25 time: 15:30:38 >>>>>> <<<<<< Before call to GETVXC. >>>>>> - <<<<<< date: Nov 15 time: 10:09:48 >>>>>> + <<<<<< date: Oct 25 time: 15:30:40 >>>>>> + Fock_2e Build Time: 0.0s + Fock_xc Build Time: 3.0s <<<<<< End of parallel region. >>>>>> - <<<<<< date: Nov 15 time: 10:09:55 >>>>>> + <<<<<< date: Oct 25 time: 15:30:43 >>>>>> + Total Fock Matrix Build Time: 5.9s <<<<<< calling diis driver >>>>>> - <<<<<< date: Nov 15 time: 10:09:55 >>>>>> + <<<<<< date: Oct 25 time: 15:30:43 >>>>>> <<<<<< called diis driver >>>>>> - <<<<<< date: Nov 15 time: 10:09:55 >>>>>> + <<<<<< date: Oct 25 time: 15:30:43 >>>>>> <<<<<< calling diag >>>>>> - <<<<<< date: Nov 15 time: 10:09:55 >>>>>> + <<<<<< date: Oct 25 time: 15:30:43 >>>>>> <<<<<< called diag >>>>>> - <<<<<< date: Nov 15 time: 10:09:56 >>>>>> + <<<<<< date: Oct 25 time: 15:30:43 >>>>>> + Diagonalization Time: 0.2s <<<<<< calling densm >>>>>> - <<<<<< date: Nov 15 time: 10:09:56 >>>>>> + <<<<<< date: Oct 25 time: 15:30:43 >>>>>> <<<<<< called densm >>>>>> - <<<<<< date: Nov 15 time: 10:09:56 >>>>>> + <<<<<< date: Oct 25 time: 15:30:43 >>>>>> - d= 0,ls=0.0,diis 9 -2840.7237431075 -4.82D-07 2.29D-06 3.17D-07 101.0 + d= 0,ls=0.0,diis 9 -2840.7237433456 -5.27D-07 1.26D-06 2.17D-07 62.7 <<<<<< calling scfcvg >>>>>> - <<<<<< date: Nov 15 time: 10:09:56 >>>>>> + <<<<<< date: Oct 25 time: 15:30:43 >>>>>> <<<<<< called scfcvg >>>>>> - <<<<<< date: Nov 15 time: 10:09:56 >>>>>> + <<<<<< date: Oct 25 time: 15:30:43 >>>>>> - Total DFT energy = -2840.723743107488 - One electron energy = -8561.194381142341 - Coulomb energy = 3628.154565633760 - Exchange-Corr. energy = -220.926304372413 - Nuclear repulsion energy = 2313.242376773505 + Total DFT energy = -2840.723743345628 + One electron energy = -8561.195102534455 + Coulomb energy = 3628.155319471504 + Exchange-Corr. energy = -220.926337056181 + Nuclear repulsion energy = 2313.242376773504 - Numeric. integr. density = 186.000127899684 + Numeric. integr. density = 186.000130495949 + + Total iterative time = 56.3s - Total iterative time = 75.8s - DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 48 Occ=2.000000D+00 E=-9.739532D-01 Symmetry=a' - MO Center= -6.9D-02, -1.3D-01, -4.4D-14, r^2= 4.8D+00 + + Vector 47 Occ=2.000000D+00 E=-3.498702D+00 Symmetry=a' + MO Center= -1.7D+00, -1.7D+00, 6.9D-09, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.234920 1 O s 115 0.192931 8 O s - 85 0.192931 6 O s 3 -0.183573 1 O s - 37 -0.182492 3 Si s 18 -0.182492 2 Si s - 116 -0.157396 8 O s 86 -0.157396 6 O s - 100 0.152310 7 O s 55 0.152310 4 O s - - Vector 49 Occ=2.000000D+00 E=-9.598142D-01 Symmetry=a" - MO Center= -5.1D-02, 1.4D-01, 4.8D-14, r^2= 6.2D+00 + 168 0.652404 11 Si py 206 0.652404 13 Si py + 167 -0.263309 11 Si px 205 -0.263309 13 Si px + + Vector 48 Occ=2.000000D+00 E=-9.739505D-01 Symmetry=a' + MO Center= -6.9D-02, -1.3D-01, 1.4D-14, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 0.239788 6 O s 115 -0.239788 8 O s - 86 -0.197935 6 O s 116 0.197935 8 O s - 55 0.172617 4 O s 100 -0.172617 7 O s - 70 0.153209 5 O s 130 -0.153209 9 O s - 18 -0.151886 2 Si s 37 0.151886 3 Si s - - Vector 50 Occ=2.000000D+00 E=-9.282916D-01 Symmetry=a' - MO Center= -5.6D-02, 4.7D-01, -6.2D-13, r^2= 5.7D+00 + 2 0.234918 1 O s 85 0.192934 6 O s + 115 0.192934 8 O s 3 -0.183571 1 O s + 37 -0.182487 3 Si s 18 -0.182487 2 Si s + 116 -0.157399 8 O s 86 -0.157399 6 O s + 100 0.152308 7 O s 55 0.152308 4 O s + + Vector 49 Occ=2.000000D+00 E=-9.598120D-01 Symmetry=a" + MO Center= -5.1D-02, 1.4D-01, -1.8D-14, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 115 -0.287057 8 O s 85 -0.287057 6 O s - 116 0.199690 8 O s 86 0.199690 6 O s - 100 0.174701 7 O s 55 0.174701 4 O s - - Vector 51 Occ=2.000000D+00 E=-9.264368D-01 Symmetry=a" - MO Center= 1.9D-01, 2.1D-01, 6.2D-13, r^2= 6.4D+00 + 115 -0.239791 8 O s 85 0.239791 6 O s + 116 0.197938 8 O s 86 -0.197938 6 O s + 100 -0.172614 7 O s 55 0.172614 4 O s + 130 -0.153207 9 O s 70 0.153207 5 O s + 37 0.151881 3 Si s 18 -0.151881 2 Si s + + Vector 50 Occ=2.000000D+00 E=-9.282904D-01 Symmetry=a' + MO Center= -5.6D-02, 4.7D-01, 2.6D-13, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 85 0.252552 6 O s 115 -0.252552 8 O s - 55 -0.217761 4 O s 100 0.217761 7 O s - 86 -0.180710 6 O s 116 0.180710 8 O s - 56 0.164221 4 O s 101 -0.164221 7 O s - - Vector 52 Occ=2.000000D+00 E=-9.205036D-01 Symmetry=a' - MO Center= 1.6D-01, -9.1D-01, -1.2D-12, r^2= 7.1D+00 + 85 -0.287054 6 O s 115 -0.287054 8 O s + 86 0.199689 6 O s 116 0.199689 8 O s + 55 0.174699 4 O s 100 0.174699 7 O s + + Vector 51 Occ=2.000000D+00 E=-9.264356D-01 Symmetry=a" + MO Center= 1.9D-01, 2.1D-01, -2.5D-13, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 130 0.262280 9 O s 70 0.262280 5 O s - 100 -0.237152 7 O s 55 -0.237152 4 O s - 131 -0.185028 9 O s 71 -0.185028 5 O s - 101 0.161653 7 O s 56 0.161653 4 O s - - Vector 53 Occ=2.000000D+00 E=-9.199162D-01 Symmetry=a" - MO Center= -5.2D-02, -1.0D+00, 1.1D-12, r^2= 7.3D+00 + 115 -0.252548 8 O s 85 0.252548 6 O s + 100 0.217759 7 O s 55 -0.217759 4 O s + 116 0.180707 8 O s 86 -0.180707 6 O s + 101 -0.164220 7 O s 56 0.164220 4 O s + + Vector 52 Occ=2.000000D+00 E=-9.205023D-01 Symmetry=a' + MO Center= 1.6D-01, -9.1D-01, 2.7D-12, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 70 -0.286696 5 O s 130 0.286696 9 O s - 55 0.211796 4 O s 100 -0.211796 7 O s - 71 0.203143 5 O s 131 -0.203143 9 O s - 56 -0.152309 4 O s 101 0.152309 7 O s - - Vector 54 Occ=2.000000D+00 E=-9.117185D-01 Symmetry=a' - MO Center= -2.1D-01, -7.4D-01, 1.7D-14, r^2= 3.0D+00 + 70 -0.262279 5 O s 130 -0.262279 9 O s + 55 0.237153 4 O s 100 0.237153 7 O s + 71 0.185028 5 O s 131 0.185028 9 O s + 56 -0.161654 4 O s 101 -0.161654 7 O s + + Vector 53 Occ=2.000000D+00 E=-9.199149D-01 Symmetry=a" + MO Center= -5.2D-02, -1.0D+00, -2.7D-12, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.420851 1 O s 3 0.278600 1 O s - 1 0.191940 1 O s 70 0.165116 5 O s - 130 0.165116 9 O s - - Vector 55 Occ=2.000000D+00 E=-6.103189D-01 Symmetry=a" - MO Center= -6.3D-02, -1.8D-01, 9.0D-15, r^2= 6.6D+00 + 130 -0.286694 9 O s 70 0.286694 5 O s + 100 0.211799 7 O s 55 -0.211799 4 O s + 131 0.203142 9 O s 71 -0.203142 5 O s + 101 -0.152312 7 O s 56 0.152312 4 O s + + Vector 54 Occ=2.000000D+00 E=-9.117166D-01 Symmetry=a' + MO Center= -2.1D-01, -7.4D-01, -4.1D-15, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.328814 2 Si s 37 -0.328814 3 Si s - 6 0.249227 1 O pz 88 -0.183320 6 O py - 118 0.183320 8 O py 57 -0.169660 4 O px - 102 0.169660 7 O px 17 0.153924 2 Si s - 36 -0.153924 3 Si s - - Vector 56 Occ=2.000000D+00 E=-5.832334D-01 Symmetry=a' - MO Center= 1.6D-02, 2.7D-01, -7.5D-15, r^2= 7.9D+00 + 2 0.420854 1 O s 3 -0.278604 1 O s + 1 -0.191941 1 O s 130 -0.165113 9 O s + 70 -0.165113 5 O s + + Vector 55 Occ=2.000000D+00 E=-6.103177D-01 Symmetry=a" + MO Center= -6.3D-02, -1.8D-01, 7.2D-16, r^2= 6.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.258562 3 Si s 18 0.258562 2 Si s - 118 -0.239248 8 O py 88 -0.239248 6 O py - 57 -0.196908 4 O px 102 -0.196908 7 O px - 222 -0.190009 14 Si s 184 -0.190009 12 Si s - - Vector 57 Occ=2.000000D+00 E=-5.434834D-01 Symmetry=a' - MO Center= 6.9D-02, 2.7D-01, -4.1D-17, r^2= 8.9D+00 + 37 -0.328809 3 Si s 18 0.328809 2 Si s + 6 0.249223 1 O pz 118 0.183323 8 O py + 88 -0.183323 6 O py 102 0.169660 7 O px + 57 -0.169660 4 O px 36 -0.153923 3 Si s + 17 0.153923 2 Si s + + Vector 56 Occ=2.000000D+00 E=-5.832331D-01 Symmetry=a' + MO Center= 1.5D-02, 2.7D-01, 3.7D-15, r^2= 7.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 -0.237510 2 Si py 43 -0.237510 3 Si py - 88 -0.226891 6 O py 118 -0.226891 8 O py - 184 -0.213250 12 Si s 222 -0.213250 14 Si s - 102 0.196138 7 O px 57 0.196138 4 O px - 241 0.171682 15 Si s 146 0.171682 10 Si s - - Vector 58 Occ=2.000000D+00 E=-5.416089D-01 Symmetry=a" - MO Center= -3.9D-01, 6.3D-01, 6.3D-15, r^2= 8.2D+00 + 18 -0.258557 2 Si s 37 -0.258557 3 Si s + 118 0.239251 8 O py 88 0.239251 6 O py + 57 0.196904 4 O px 102 0.196904 7 O px + 222 0.190018 14 Si s 184 0.190018 12 Si s + + Vector 57 Occ=2.000000D+00 E=-5.434831D-01 Symmetry=a' + MO Center= 6.9D-02, 2.7D-01, 1.1D-16, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 88 -0.272675 6 O py 118 0.272675 8 O py - 24 -0.264366 2 Si py 43 0.264366 3 Si py - 184 -0.256399 12 Si s 222 0.256399 14 Si s - - Vector 59 Occ=2.000000D+00 E=-5.284210D-01 Symmetry=a' - MO Center= 7.1D-03, -1.0D+00, -5.8D-15, r^2= 1.0D+01 + 24 0.237503 2 Si py 43 0.237503 3 Si py + 118 0.226883 8 O py 88 0.226883 6 O py + 222 0.213252 14 Si s 184 0.213252 12 Si s + 57 -0.196140 4 O px 102 -0.196140 7 O px + 241 -0.171689 15 Si s 146 -0.171689 10 Si s + + Vector 58 Occ=2.000000D+00 E=-5.416090D-01 Symmetry=a" + MO Center= -3.9D-01, 6.3D-01, -1.7D-15, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 203 0.240065 13 Si s 165 0.240065 11 Si s - 134 -0.218315 9 O pz 74 0.218315 5 O pz - 23 -0.209469 2 Si px 42 -0.209469 3 Si px - 57 -0.203206 4 O px 102 -0.203206 7 O px - 146 -0.186652 10 Si s 241 -0.186652 15 Si s - - Vector 60 Occ=2.000000D+00 E=-5.266277D-01 Symmetry=a" - MO Center= 7.1D-01, -7.5D-01, 8.4D-16, r^2= 9.6D+00 + 88 -0.272667 6 O py 118 0.272667 8 O py + 24 -0.264360 2 Si py 43 0.264360 3 Si py + 222 0.256403 14 Si s 184 -0.256403 12 Si s + + Vector 59 Occ=2.000000D+00 E=-5.284201D-01 Symmetry=a' + MO Center= 7.1D-03, -1.0D+00, 4.7D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.269517 7 O px 57 -0.269517 4 O px - 146 -0.242823 10 Si s 241 0.242823 15 Si s - 42 0.230393 3 Si px 23 -0.230393 2 Si px - 165 0.188457 11 Si s 203 -0.188457 13 Si s - 134 0.178523 9 O pz 74 0.178523 5 O pz - - Vector 61 Occ=2.000000D+00 E=-4.883158D-01 Symmetry=a" - MO Center= -4.5D-01, -7.6D-01, -5.1D-16, r^2= 5.7D+00 + 165 0.240070 11 Si s 203 0.240070 13 Si s + 74 0.218314 5 O pz 134 -0.218314 9 O pz + 42 -0.209464 3 Si px 23 -0.209464 2 Si px + 102 -0.203201 7 O px 57 -0.203201 4 O px + 241 -0.186655 15 Si s 146 -0.186655 10 Si s + + Vector 60 Occ=2.000000D+00 E=-5.266269D-01 Symmetry=a" + MO Center= 7.1D-01, -7.5D-01, -4.5D-15, r^2= 9.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -0.497352 1 O pz 25 -0.322443 2 Si pz - 44 -0.322443 3 Si pz 203 0.175808 13 Si s - 165 -0.175808 11 Si s - - Vector 62 Occ=2.000000D+00 E=-4.286522D-01 Symmetry=a' - MO Center= -6.2D-01, 8.2D-01, 2.8D-13, r^2= 1.6D+01 + 102 -0.269511 7 O px 57 0.269511 4 O px + 241 -0.242827 15 Si s 146 0.242827 10 Si s + 42 -0.230388 3 Si px 23 0.230388 2 Si px + 165 -0.188462 11 Si s 203 0.188462 13 Si s + 74 -0.178523 5 O pz 134 -0.178523 9 O pz + + Vector 61 Occ=2.000000D+00 E=-4.883136D-01 Symmetry=a" + MO Center= -4.5D-01, -7.6D-01, -4.3D-15, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 184 0.170981 12 Si s 222 0.170981 14 Si s - - Vector 63 Occ=2.000000D+00 E=-4.267892D-01 Symmetry=a" - MO Center= -4.5D-01, 7.2D-01, -2.8D-13, r^2= 1.5D+01 + 6 0.497356 1 O pz 44 0.322437 3 Si pz + 25 0.322437 2 Si pz 165 0.175809 11 Si s + 203 -0.175809 13 Si s + + Vector 62 Occ=2.000000D+00 E=-4.286552D-01 Symmetry=a' + MO Center= -6.2D-01, 8.2D-01, 7.6D-14, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 222 -0.157391 14 Si s 184 0.157391 12 Si s - - Vector 64 Occ=2.000000D+00 E=-4.203802D-01 Symmetry=a' - MO Center= 8.0D-01, -9.0D-02, 4.8D-14, r^2= 1.3D+01 + 184 0.170992 12 Si s 222 0.170992 14 Si s + + Vector 63 Occ=2.000000D+00 E=-4.267919D-01 Symmetry=a" + MO Center= -4.5D-01, 7.2D-01, -8.1D-14, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 -0.160572 2 Si px 42 -0.160572 3 Si px - 4 0.154132 1 O px - - Vector 65 Occ=2.000000D+00 E=-4.166920D-01 Symmetry=a' - MO Center= -2.1D-01, 7.2D-01, 1.0D-15, r^2= 1.5D+01 + 222 -0.157396 14 Si s 184 0.157396 12 Si s + + Vector 64 Occ=2.000000D+00 E=-4.203815D-01 Symmetry=a' + MO Center= 8.0D-01, -9.0D-02, -5.4D-15, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.160175 1 O py - - Vector 66 Occ=2.000000D+00 E=-4.135898D-01 Symmetry=a" - MO Center= 1.1D+00, 1.2D-03, -8.2D-14, r^2= 1.3D+01 + 23 0.160578 2 Si px 42 0.160578 3 Si px + 4 -0.154130 1 O px + + Vector 65 Occ=2.000000D+00 E=-4.166935D-01 Symmetry=a' + MO Center= -2.1D-01, 7.2D-01, 8.7D-15, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 102 0.177043 7 O px 57 -0.177043 4 O px - 42 0.173597 3 Si px 23 -0.173597 2 Si px - 241 -0.150370 15 Si s 146 0.150370 10 Si s - - Vector 67 Occ=2.000000D+00 E=-4.105306D-01 Symmetry=a" - MO Center= -7.4D-01, 5.7D-01, 3.7D-14, r^2= 1.7D+01 + 5 0.160168 1 O py + + Vector 66 Occ=2.000000D+00 E=-4.135914D-01 Symmetry=a" + MO Center= 1.1D+00, 1.2D-03, -7.4D-15, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.164990 2 Si py 43 -0.164990 3 Si py + 57 0.177054 4 O px 102 -0.177054 7 O px + 23 0.173599 2 Si px 42 -0.173599 3 Si px + 241 0.150370 15 Si s 146 -0.150370 10 Si s + + Vector 67 Occ=2.000000D+00 E=-4.105324D-01 Symmetry=a" + MO Center= -7.4D-01, 5.7D-01, 3.7D-15, r^2= 1.7D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 -0.164991 3 Si py 24 0.164991 2 Si py 190 0.152807 12 Si py 228 -0.152807 14 Si py - - Vector 68 Occ=2.000000D+00 E=-3.952072D-01 Symmetry=a' - MO Center= -1.2D-01, 2.3D-01, 1.9D-14, r^2= 9.9D+00 + + Vector 68 Occ=2.000000D+00 E=-3.952067D-01 Symmetry=a' + MO Center= -1.2D-01, 2.3D-01, -4.3D-15, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 -0.264965 6 O pz 119 0.264965 8 O pz - 3 -0.154551 1 O s 59 -0.153247 4 O pz - 104 0.153247 7 O pz - - Vector 69 Occ=2.000000D+00 E=-3.842074D-01 Symmetry=a' - MO Center= -1.4D-02, 9.5D-02, 5.7D-14, r^2= 9.8D+00 + 89 0.264972 6 O pz 119 -0.264972 8 O pz + 3 0.154548 1 O s 59 0.153240 4 O pz + 104 -0.153240 7 O pz + + Vector 69 Occ=2.000000D+00 E=-3.842067D-01 Symmetry=a' + MO Center= -1.4D-02, 9.6D-02, 2.0D-14, r^2= 9.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 87 0.202406 6 O px 117 0.202406 8 O px - 59 0.187053 4 O pz 104 -0.187053 7 O pz - 89 -0.157663 6 O pz 119 0.157663 8 O pz - - Vector 70 Occ=2.000000D+00 E=-3.808877D-01 Symmetry=a" - MO Center= 2.0D-01, 2.4D-01, -6.4D-13, r^2= 1.1D+01 + 117 -0.202416 8 O px 87 -0.202416 6 O px + 59 -0.187053 4 O pz 104 0.187053 7 O pz + 89 0.157656 6 O pz 119 -0.157656 8 O pz + + Vector 70 Occ=2.000000D+00 E=-3.808872D-01 Symmetry=a" + MO Center= 2.0D-01, 2.4D-01, -1.2D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 -0.279251 8 O px 87 0.279251 6 O px - 103 -0.169606 7 O py 58 0.169606 4 O py - - Vector 71 Occ=2.000000D+00 E=-3.803861D-01 Symmetry=a' - MO Center= 4.0D-01, -3.9D-01, 5.8D-13, r^2= 9.9D+00 + 117 -0.279260 8 O px 87 0.279260 6 O px + 103 -0.169594 7 O py 58 0.169594 4 O py + + Vector 71 Occ=2.000000D+00 E=-3.803857D-01 Symmetry=a' + MO Center= 4.0D-01, -3.9D-01, 2.1D-15, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 0.215910 7 O pz 59 -0.215910 4 O pz - 74 -0.189433 5 O pz 134 0.189433 9 O pz - 87 0.152344 6 O px 117 0.152344 8 O px - 58 0.151525 4 O py 103 0.151525 7 O py - - Vector 72 Occ=2.000000D+00 E=-3.764985D-01 Symmetry=a" - MO Center= -3.4D-01, 1.4D-01, -3.1D-14, r^2= 1.0D+01 + 104 -0.215911 7 O pz 59 0.215911 4 O pz + 74 0.189427 5 O pz 134 -0.189427 9 O pz + 117 -0.152345 8 O px 87 -0.152345 6 O px + 103 -0.151521 7 O py 58 -0.151521 4 O py + + Vector 72 Occ=2.000000D+00 E=-3.764979D-01 Symmetry=a" + MO Center= -3.4D-01, 1.4D-01, -9.1D-15, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 0.280119 8 O pz 89 0.280119 6 O pz - 103 -0.181678 7 O py 58 0.181678 4 O py - 132 0.180696 9 O px 72 -0.180696 5 O px - - Vector 73 Occ=2.000000D+00 E=-3.709191D-01 Symmetry=a' - MO Center= 2.8D-01, -3.5D-01, -1.2D-13, r^2= 9.2D+00 + 89 -0.280123 6 O pz 119 -0.280123 8 O pz + 58 -0.181673 4 O py 103 0.181673 7 O py + 132 -0.180698 9 O px 72 0.180698 5 O px + + Vector 73 Occ=2.000000D+00 E=-3.709185D-01 Symmetry=a' + MO Center= 2.8D-01, -3.5D-01, 2.0D-14, r^2= 9.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 -0.230463 7 O py 58 -0.230463 4 O py - 4 0.173980 1 O px 132 0.162479 9 O px - 72 0.162479 5 O px 133 -0.150046 9 O py - 73 -0.150046 5 O py - - Vector 74 Occ=2.000000D+00 E=-3.692352D-01 Symmetry=a" - MO Center= 8.7D-02, -3.9D-01, 1.2D-13, r^2= 1.0D+01 + 58 -0.230460 4 O py 103 -0.230460 7 O py + 4 0.174014 1 O px 72 0.162506 5 O px + 132 0.162506 9 O px 73 -0.150012 5 O py + 133 -0.150012 9 O py + + Vector 74 Occ=2.000000D+00 E=-3.692353D-01 Symmetry=a" + MO Center= 8.7D-02, -3.9D-01, -2.6D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 0.236818 7 O pz 59 0.236818 4 O pz - 6 0.211296 1 O pz 134 0.204063 9 O pz - 74 0.204063 5 O pz 89 0.165689 6 O pz - 119 0.165689 8 O pz - - Vector 75 Occ=2.000000D+00 E=-3.680304D-01 Symmetry=a' - MO Center= -5.5D-01, -1.0D+00, 4.7D-14, r^2= 8.7D+00 + 104 0.236804 7 O pz 59 0.236804 4 O pz + 6 0.211292 1 O pz 74 0.204055 5 O pz + 134 0.204055 9 O pz 119 0.165700 8 O pz + 89 0.165700 6 O pz + + Vector 75 Occ=2.000000D+00 E=-3.680296D-01 Symmetry=a' + MO Center= -5.5D-01, -1.0D+00, -4.4D-15, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.230075 1 O py 133 -0.222226 9 O py - 73 -0.222226 5 O py 4 -0.198228 1 O px - 72 -0.183190 5 O px 132 -0.183190 9 O px - 74 -0.162737 5 O pz 134 0.162737 9 O pz - - Vector 76 Occ=2.000000D+00 E=-3.559616D-01 Symmetry=a" - MO Center= 5.8D-01, 8.6D-02, -1.2D-14, r^2= 1.0D+01 + 5 -0.230097 1 O py 133 -0.222248 9 O py + 73 -0.222248 5 O py 4 -0.198200 1 O px + 72 -0.183160 5 O px 132 -0.183160 9 O px + 74 -0.162744 5 O pz 134 0.162744 9 O pz + + Vector 76 Occ=2.000000D+00 E=-3.559614D-01 Symmetry=a" + MO Center= 5.8D-01, 8.6D-02, 2.1D-14, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 0.213983 4 O pz 104 0.213983 7 O pz - 119 -0.202569 8 O pz 89 -0.202569 6 O pz - 103 -0.178675 7 O py 58 0.178675 4 O py - - Vector 77 Occ=2.000000D+00 E=-3.524744D-01 Symmetry=a" - MO Center= -2.5D-01, -9.9D-01, -1.9D-14, r^2= 1.2D+01 + 59 -0.213999 4 O pz 104 -0.213999 7 O pz + 119 0.202537 8 O pz 89 0.202537 6 O pz + 103 0.178681 7 O py 58 -0.178681 4 O py + + Vector 77 Occ=2.000000D+00 E=-3.524741D-01 Symmetry=a" + MO Center= -2.5D-01, -9.9D-01, -4.6D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 134 -0.219934 9 O pz 74 -0.219934 5 O pz - 73 -0.191183 5 O py 133 0.191183 9 O py - 59 0.189027 4 O pz 104 0.189027 7 O pz - - Vector 78 Occ=2.000000D+00 E=-3.448022D-01 Symmetry=a' - MO Center= -2.8D-02, -2.5D-01, -1.1D-15, r^2= 1.2D+01 + 134 -0.219944 9 O pz 74 -0.219944 5 O pz + 73 -0.191177 5 O py 133 0.191177 9 O py + 104 0.189023 7 O pz 59 0.189023 4 O pz + + Vector 78 Occ=2.000000D+00 E=-3.448026D-01 Symmetry=a' + MO Center= -2.8D-02, -2.5D-01, -2.8D-16, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 58 0.218069 4 O py 103 0.218069 7 O py - 72 0.187380 5 O px 132 0.187380 9 O px - 87 -0.180402 6 O px 117 -0.180402 8 O px - 133 -0.165271 9 O py 73 -0.165271 5 O py - - Vector 79 Occ=2.000000D+00 E=-3.434302D-01 Symmetry=a" - MO Center= 1.6D-02, -2.4D-01, 1.3D-15, r^2= 1.2D+01 + 72 0.187378 5 O px 132 0.187378 9 O px + 117 -0.180386 8 O px 87 -0.180386 6 O px + 133 -0.165270 9 O py 73 -0.165270 5 O py + + Vector 79 Occ=2.000000D+00 E=-3.434309D-01 Symmetry=a" + MO Center= 1.6D-02, -2.4D-01, -2.2D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 -0.218874 4 O py 103 0.218874 7 O py - 132 0.190943 9 O px 72 -0.190943 5 O px - 87 0.176824 6 O px 117 -0.176824 8 O px - 133 -0.152698 9 O py 73 0.152698 5 O py - - Vector 80 Occ=2.000000D+00 E=-3.267483D-01 Symmetry=a' - MO Center= -4.4D-01, -2.2D-01, -2.7D-15, r^2= 8.3D+00 + 58 0.218877 4 O py 103 -0.218877 7 O py + 132 -0.190928 9 O px 72 0.190928 5 O px + 87 -0.176818 6 O px 117 0.176818 8 O px + 133 0.152712 9 O py 73 -0.152712 5 O py + + Vector 80 Occ=2.000000D+00 E=-3.267487D-01 Symmetry=a' + MO Center= -4.4D-01, -2.2D-01, 3.8D-15, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.486368 1 O py 8 -0.251513 1 O py - 4 -0.172659 1 O px - + 5 0.486360 1 O py 8 0.251506 1 O py + 4 0.172676 1 O px + Vector 81 Occ=2.000000D+00 E=-3.235781D-01 Symmetry=a' - MO Center= 2.7D-01, -2.3D-01, 4.8D-16, r^2= 8.0D+00 + MO Center= 2.7D-01, -2.3D-01, 9.4D-16, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.496417 1 O px 7 0.265750 1 O px - 5 -0.198560 1 O py - - Vector 82 Occ=2.000000D+00 E=-2.903007D-01 Symmetry=a' - MO Center= -5.6D-01, 4.4D-01, -8.9D-14, r^2= 1.9D+01 + 4 0.496413 1 O px 7 0.265745 1 O px + 5 -0.198576 1 O py + + Vector 82 Occ=2.000000D+00 E=-2.903017D-01 Symmetry=a' + MO Center= -5.6D-01, 4.4D-01, 3.3D-16, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 229 0.176019 14 Si pz 191 -0.176019 12 Si pz - 119 0.169249 8 O pz 89 -0.169249 6 O pz - 329 0.150316 30 H s 284 0.150316 21 H s - - Vector 83 Occ=2.000000D+00 E=-2.882344D-01 Symmetry=a' - MO Center= -2.2D-01, 1.2D+00, -6.3D-12, r^2= 1.6D+01 + 191 -0.176020 12 Si pz 229 0.176020 14 Si pz + 89 -0.169284 6 O pz 119 0.169284 8 O pz + 284 0.150325 21 H s 329 0.150325 30 H s + + Vector 83 Occ=2.000000D+00 E=-2.882352D-01 Symmetry=a' + MO Center= -2.2D-01, 1.2D+00, 2.9D-13, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 227 -0.176222 14 Si px 189 -0.176222 12 Si px - - Vector 84 Occ=2.000000D+00 E=-2.881670D-01 Symmetry=a" - MO Center= -9.2D-01, 7.5D-01, 6.3D-12, r^2= 1.8D+01 + 189 -0.176221 12 Si px 227 -0.176221 14 Si px + + Vector 84 Occ=2.000000D+00 E=-2.881683D-01 Symmetry=a" + MO Center= -9.2D-01, 7.5D-01, -3.0D-13, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 191 0.174814 12 Si pz 229 0.174814 14 Si pz - 89 0.159019 6 O pz 119 0.159019 8 O pz - 171 0.154703 11 Si py 209 -0.154703 13 Si py - 284 -0.151875 21 H s 329 0.151875 30 H s - - Vector 85 Occ=2.000000D+00 E=-2.856834D-01 Symmetry=a" - MO Center= -4.1D-01, 1.2D+00, 2.2D-13, r^2= 1.6D+01 + 191 0.174843 12 Si pz 229 0.174843 14 Si pz + 119 0.159071 8 O pz 89 0.159071 6 O pz + 209 -0.154673 13 Si py 171 0.154673 11 Si py + 284 -0.151907 21 H s 329 0.151907 30 H s + + Vector 85 Occ=2.000000D+00 E=-2.856848D-01 Symmetry=a" + MO Center= -4.1D-01, 1.2D+00, 2.4D-14, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 189 -0.185150 12 Si px 227 0.185150 14 Si px - 319 0.162174 28 H s 274 -0.162174 19 H s - - Vector 86 Occ=2.000000D+00 E=-2.847603D-01 Symmetry=a' - MO Center= 1.0D+00, -1.6D-01, -3.7D-13, r^2= 1.7D+01 + 227 -0.185166 14 Si px 189 0.185166 12 Si px + 319 -0.162184 28 H s 274 0.162184 19 H s + + Vector 86 Occ=2.000000D+00 E=-2.847635D-01 Symmetry=a' + MO Center= 1.0D+00, -1.6D-01, 1.7D-14, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 304 -0.168073 25 H s 259 -0.168073 16 H s - 152 0.155518 10 Si py 247 0.155518 15 Si py - - Vector 87 Occ=2.000000D+00 E=-2.819366D-01 Symmetry=a" - MO Center= 9.2D-01, -1.8D-01, 2.5D-13, r^2= 1.8D+01 + 259 -0.168078 16 H s 304 -0.168078 25 H s + 152 0.155535 10 Si py 247 0.155535 15 Si py + + Vector 87 Occ=2.000000D+00 E=-2.819400D-01 Symmetry=a" + MO Center= 9.2D-01, -1.8D-01, -2.9D-14, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 259 -0.156696 16 H s 304 0.156696 25 H s - 152 0.152291 10 Si py 247 -0.152291 15 Si py - - Vector 88 Occ=2.000000D+00 E=-2.760391D-01 Symmetry=a" - MO Center= 5.3D-01, 2.9D-01, -4.8D-16, r^2= 1.7D+01 + 304 -0.156699 25 H s 259 0.156699 16 H s + 247 0.152288 15 Si py 152 -0.152288 10 Si py + + Vector 88 Occ=2.000000D+00 E=-2.760388D-01 Symmetry=a" + MO Center= 5.3D-01, 2.8D-01, 5.5D-14, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.169192 6 O pz 119 0.169192 8 O pz - + 89 -0.169158 6 O pz 119 -0.169158 8 O pz + Vector 89 Occ=2.000000D+00 E=-2.725421D-01 Symmetry=a" - MO Center= 1.4D-01, -9.5D-01, 8.0D-15, r^2= 1.9D+01 + MO Center= 1.4D-01, -9.5D-01, 3.3D-14, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 104 0.167848 7 O pz 59 0.167848 4 O pz - 299 0.153472 24 H s 344 -0.153472 33 H s - - Vector 90 Occ=2.000000D+00 E=-2.720806D-01 Symmetry=a' - MO Center= 2.4D-01, 3.9D-01, 1.4D-14, r^2= 1.4D+01 + 104 -0.167892 7 O pz 59 -0.167892 4 O pz + 299 -0.153492 24 H s 344 0.153492 33 H s + + Vector 90 Occ=2.000000D+00 E=-2.720805D-01 Symmetry=a' + MO Center= 2.4D-01, 3.9D-01, -7.1D-14, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.207735 1 O py 89 -0.193373 6 O pz - 119 0.193373 8 O pz 103 0.168149 7 O py - 58 0.168149 4 O py - - Vector 91 Occ=2.000000D+00 E=-2.706003D-01 Symmetry=a' - MO Center= -7.2D-01, -3.0D-01, 1.3D-14, r^2= 1.7D+01 + 5 -0.207741 1 O py 119 0.193359 8 O pz + 89 -0.193359 6 O pz 103 0.168166 7 O py + 58 0.168166 4 O py + + Vector 91 Occ=2.000000D+00 E=-2.705994D-01 Symmetry=a' + MO Center= -7.2D-01, -3.0D-01, -5.3D-14, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 73 0.217040 5 O py 133 0.217040 9 O py - - Vector 92 Occ=2.000000D+00 E=-2.684059D-01 Symmetry=a" - MO Center= -1.0D-01, 2.3D-01, -2.2D-13, r^2= 1.6D+01 + 133 0.217047 9 O py 73 0.217047 5 O py + + Vector 92 Occ=2.000000D+00 E=-2.684070D-01 Symmetry=a" + MO Center= -1.0D-01, 2.3D-01, 6.0D-14, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 103 0.184161 7 O py 58 -0.184161 4 O py - 117 -0.161690 8 O px 87 0.161690 6 O px - 132 0.155520 9 O px 72 -0.155520 5 O px - - Vector 93 Occ=2.000000D+00 E=-2.674606D-01 Symmetry=a' - MO Center= 2.2D-01, -7.1D-01, 2.4D-13, r^2= 1.6D+01 + 58 -0.184173 4 O py 103 0.184173 7 O py + 87 0.161715 6 O px 117 -0.161715 8 O px + 72 -0.155471 5 O px 132 0.155471 9 O px + + Vector 93 Occ=2.000000D+00 E=-2.674623D-01 Symmetry=a' + MO Center= 2.2D-01, -7.1D-01, -2.5D-14, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 -0.213516 4 O pz 104 0.213516 7 O pz - 72 0.213325 5 O px 132 0.213325 9 O px - 4 -0.209165 1 O px - - Vector 94 Occ=0.000000D+00 E=-5.203805D-02 Symmetry=a' - MO Center= 3.5D-03, 6.5D-01, -5.5D-14, r^2= 1.7D+01 + 104 0.213545 7 O pz 59 -0.213545 4 O pz + 132 0.213317 9 O px 72 0.213317 5 O px + 4 -0.209200 1 O px + + Vector 94 Occ=0.000000D+00 E=-5.203981D-02 Symmetry=a' + MO Center= 3.4D-03, 6.5D-01, -4.4D-16, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 116 0.322500 8 O s 86 0.322500 6 O s - 231 0.311633 14 Si py 193 0.311633 12 Si py - 249 0.300829 15 Si px 154 0.300829 10 Si px - 56 0.253957 4 O s 101 0.253957 7 O s - 71 0.225358 5 O s 131 0.225358 9 O s - - Vector 95 Occ=0.000000D+00 E=-3.553104D-02 Symmetry=a" - MO Center= -3.8D-01, 3.5D-01, 5.3D-14, r^2= 2.0D+01 + 86 0.322511 6 O s 116 0.322511 8 O s + 193 0.311646 12 Si py 231 0.311646 14 Si py + 154 0.300823 10 Si px 249 0.300823 15 Si px + 101 0.253947 7 O s 56 0.253947 4 O s + 131 0.225347 9 O s 71 0.225347 5 O s + + Vector 95 Occ=0.000000D+00 E=-3.553315D-02 Symmetry=a" + MO Center= -3.8D-01, 3.5D-01, -1.8D-14, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.430863 2 Si s 38 -0.430863 3 Si s - 193 0.386414 12 Si py 231 -0.386414 14 Si py - 154 0.318311 10 Si px 249 -0.318311 15 Si px - 175 0.299352 11 Si pz 213 0.299352 13 Si pz - 116 -0.257135 8 O s 86 0.257135 6 O s - - Vector 96 Occ=0.000000D+00 E=-1.833317D-02 Symmetry=a' - MO Center= 1.3D+00, 1.1D+00, 5.4D-14, r^2= 1.7D+01 + 19 0.430876 2 Si s 38 -0.430876 3 Si s + 231 -0.386435 14 Si py 193 0.386435 12 Si py + 249 -0.318305 15 Si px 154 0.318305 10 Si px + 175 0.299332 11 Si pz 213 0.299332 13 Si pz + 86 0.257150 6 O s 116 -0.257150 8 O s + + Vector 96 Occ=0.000000D+00 E=-1.833511D-02 Symmetry=a' + MO Center= 1.3D+00, 1.1D+00, -2.1D-15, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 154 0.441443 10 Si px 249 0.441443 15 Si px - 193 -0.365342 12 Si py 231 -0.365342 14 Si py - 56 0.338375 4 O s 101 0.338375 7 O s - 156 0.301238 10 Si pz 251 -0.301238 15 Si pz - 194 -0.282378 12 Si pz 232 0.282378 14 Si pz - - Vector 97 Occ=0.000000D+00 E=-1.213488D-02 Symmetry=a' - MO Center= -1.2D+00, -7.5D-01, 1.4D-14, r^2= 2.3D+01 + 154 0.441441 10 Si px 249 0.441441 15 Si px + 231 -0.365339 14 Si py 193 -0.365339 12 Si py + 56 0.338376 4 O s 101 0.338376 7 O s + 156 0.301229 10 Si pz 251 -0.301229 15 Si pz + 232 0.282388 14 Si pz 194 -0.282388 12 Si pz + + Vector 97 Occ=0.000000D+00 E=-1.213617D-02 Symmetry=a' + MO Center= -1.2D+00, -7.5D-01, -2.2D-16, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 175 -0.560392 11 Si pz 213 0.560392 13 Si pz - 71 -0.364237 5 O s 131 -0.364237 9 O s - 173 0.313009 11 Si px 211 0.313009 13 Si px - 232 -0.243150 14 Si pz 194 0.243150 12 Si pz - 230 -0.228522 14 Si px 192 -0.228522 12 Si px - - Vector 98 Occ=0.000000D+00 E=-8.119288D-03 Symmetry=a" - MO Center= 2.1D-01, -5.5D-01, 6.6D-15, r^2= 2.5D+01 + 175 0.560390 11 Si pz 213 -0.560390 13 Si pz + 71 0.364239 5 O s 131 0.364239 9 O s + 173 -0.313007 11 Si px 211 -0.313007 13 Si px + 194 -0.243135 12 Si pz 232 0.243135 14 Si pz + 230 0.228522 14 Si px 192 0.228522 12 Si px + + Vector 98 Occ=0.000000D+00 E=-8.120727D-03 Symmetry=a" + MO Center= 2.1D-01, -5.5D-01, -7.5D-15, r^2= 2.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 154 -0.536005 10 Si px 249 0.536005 15 Si px - 175 0.500992 11 Si pz 213 0.500992 13 Si pz - 71 0.308099 5 O s 131 -0.308099 9 O s - 173 -0.302580 11 Si px 211 0.302580 13 Si px - 230 -0.292202 14 Si px 192 0.292202 12 Si px - - Vector 99 Occ=0.000000D+00 E=-6.340208D-03 Symmetry=a" - MO Center= 2.4D-01, 1.3D+00, -4.9D-14, r^2= 2.1D+01 + 249 0.535947 15 Si px 154 -0.535947 10 Si px + 213 0.501012 13 Si pz 175 0.501012 11 Si pz + 71 0.308117 5 O s 131 -0.308117 9 O s + 173 -0.302594 11 Si px 211 0.302594 13 Si px + 230 -0.292246 14 Si px 192 0.292246 12 Si px + + Vector 99 Occ=0.000000D+00 E=-6.342470D-03 Symmetry=a" + MO Center= 2.4D-01, 1.3D+00, -1.1D-15, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 231 0.554955 14 Si py 193 -0.554955 12 Si py - 249 -0.428391 15 Si px 154 0.428391 10 Si px - 86 -0.330768 6 O s 116 0.330768 8 O s - 101 -0.306819 7 O s 56 0.306819 4 O s - 230 -0.252135 14 Si px 192 0.252135 12 Si px - - Vector 100 Occ=0.000000D+00 E= 1.596057D-02 Symmetry=a' - MO Center= -6.8D-01, 2.1D+00, -9.8D-15, r^2= 1.4D+01 + 231 -0.554937 14 Si py 193 0.554937 12 Si py + 249 0.428461 15 Si px 154 -0.428461 10 Si px + 116 -0.330750 8 O s 86 0.330750 6 O s + 101 0.306848 7 O s 56 -0.306848 4 O s + 230 0.252098 14 Si px 192 -0.252098 12 Si px + + Vector 100 Occ=0.000000D+00 E= 1.595705D-02 Symmetry=a' + MO Center= -6.8D-01, 2.1D+00, 8.0D-14, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 284 -0.684213 21 H s 329 -0.684213 30 H s - 194 0.489605 12 Si pz 232 -0.489605 14 Si pz - 223 0.429911 14 Si s 185 0.429911 12 Si s - 231 -0.403835 14 Si py 193 -0.403835 12 Si py - 174 -0.308148 11 Si py 212 -0.308148 13 Si py - - Vector 101 Occ=0.000000D+00 E= 1.906248D-02 Symmetry=a' - MO Center= 6.4D-01, 3.3D-01, 1.3D-14, r^2= 1.9D+01 + 284 0.684244 21 H s 329 0.684244 30 H s + 232 0.489617 14 Si pz 194 -0.489617 12 Si pz + 185 -0.429931 12 Si s 223 -0.429931 14 Si s + 193 0.403855 12 Si py 231 0.403855 14 Si py + 174 0.308128 11 Si py 212 0.308128 13 Si py + + Vector 101 Occ=0.000000D+00 E= 1.906058D-02 Symmetry=a' + MO Center= 6.4D-01, 3.3D-01, -1.3D-13, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 264 0.555614 17 H s 309 0.555614 26 H s - 156 -0.405121 10 Si pz 251 0.405121 15 Si pz - 242 -0.362609 15 Si s 147 -0.362609 10 Si s - 154 0.338697 10 Si px 249 0.338697 15 Si px - 231 -0.337878 14 Si py 193 -0.337878 12 Si py - - Vector 102 Occ=0.000000D+00 E= 2.063914D-02 Symmetry=a" - MO Center= 2.4D-02, 1.0D+00, -8.3D-14, r^2= 2.0D+01 + 309 0.555637 26 H s 264 0.555637 17 H s + 156 -0.405143 10 Si pz 251 0.405143 15 Si pz + 242 -0.362616 15 Si s 147 -0.362616 10 Si s + 154 0.338727 10 Si px 249 0.338727 15 Si px + 193 -0.337868 12 Si py 231 -0.337868 14 Si py + + Vector 102 Occ=0.000000D+00 E= 2.063656D-02 Symmetry=a" + MO Center= 2.3D-02, 1.0D+00, -6.1D-14, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 319 0.511536 28 H s 274 -0.511536 19 H s - 230 0.507958 14 Si px 192 -0.507958 12 Si px - 314 0.372775 27 H s 269 -0.372775 18 H s - 231 0.359557 14 Si py 193 -0.359557 12 Si py - 324 -0.331755 29 H s 279 0.331755 20 H s - - Vector 103 Occ=0.000000D+00 E= 2.144412D-02 Symmetry=a" - MO Center= -7.3D-01, 7.8D-01, 1.6D-13, r^2= 2.1D+01 + 319 0.511532 28 H s 274 -0.511532 19 H s + 192 -0.508000 12 Si px 230 0.508000 14 Si px + 269 -0.372695 18 H s 314 0.372695 27 H s + 231 0.359560 14 Si py 193 -0.359560 12 Si py + 324 -0.331826 29 H s 279 0.331826 20 H s + + Vector 103 Occ=0.000000D+00 E= 2.144220D-02 Symmetry=a" + MO Center= -7.3D-01, 7.8D-01, 6.8D-13, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 185 0.464124 12 Si s 223 -0.464124 14 Si s - 279 -0.458962 20 H s 324 0.458962 29 H s - 28 -0.454359 2 Si pz 47 -0.454359 3 Si pz - 194 -0.436004 12 Si pz 232 -0.436004 14 Si pz - 289 -0.415448 22 H s 334 0.415448 31 H s - - Vector 104 Occ=0.000000D+00 E= 2.526712D-02 Symmetry=a' - MO Center= -2.2D-02, 8.7D-01, -1.9D-13, r^2= 1.9D+01 + 223 0.464171 14 Si s 185 -0.464171 12 Si s + 279 0.458939 20 H s 324 -0.458939 29 H s + 28 0.454315 2 Si pz 47 0.454315 3 Si pz + 194 0.436026 12 Si pz 232 0.436026 14 Si pz + 289 0.415395 22 H s 334 -0.415395 31 H s + + Vector 104 Occ=0.000000D+00 E= 2.526532D-02 Symmetry=a' + MO Center= -2.3D-02, 8.7D-01, -5.2D-13, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 334 -0.393026 31 H s 289 -0.393026 22 H s - 249 0.376519 15 Si px 154 0.376519 10 Si px - 223 0.358224 14 Si s 185 0.358224 12 Si s - 222 0.352624 14 Si s 184 0.352624 12 Si s - 324 -0.340966 29 H s 279 -0.340966 20 H s - - Vector 105 Occ=0.000000D+00 E= 2.917035D-02 Symmetry=a' - MO Center= 8.6D-01, 4.8D-01, 9.1D-14, r^2= 2.0D+01 + 334 0.393039 31 H s 289 0.393039 22 H s + 249 -0.376468 15 Si px 154 -0.376468 10 Si px + 223 -0.358201 14 Si s 185 -0.358201 12 Si s + 222 -0.352629 14 Si s 184 -0.352629 12 Si s + 324 0.341028 29 H s 279 0.341028 20 H s + + Vector 105 Occ=0.000000D+00 E= 2.916876D-02 Symmetry=a' + MO Center= 8.6D-01, 4.8D-01, -1.0D-15, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 192 0.448458 12 Si px 230 0.448458 14 Si px - 147 -0.426268 10 Si s 242 -0.426268 15 Si s - 274 0.412567 19 H s 319 0.412567 28 H s - 269 0.389846 18 H s 314 0.389846 27 H s - 309 0.325900 26 H s 264 0.325900 17 H s - - Vector 106 Occ=0.000000D+00 E= 3.437791D-02 Symmetry=a" - MO Center= 7.0D-01, -7.6D-01, 1.3D-15, r^2= 2.3D+01 + 192 -0.448466 12 Si px 230 -0.448466 14 Si px + 242 0.426267 15 Si s 147 0.426267 10 Si s + 319 -0.412597 28 H s 274 -0.412597 19 H s + 314 -0.389813 27 H s 269 -0.389813 18 H s + 309 -0.325925 26 H s 264 -0.325925 17 H s + + Vector 106 Occ=0.000000D+00 E= 3.437584D-02 Symmetry=a" + MO Center= 7.0D-01, -7.6D-01, 2.6D-13, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 204 -0.587486 13 Si s 166 0.587486 11 Si s - 259 -0.574545 16 H s 304 0.574545 25 H s - 294 -0.539034 23 H s 339 0.539034 32 H s - 47 -0.478255 3 Si pz 28 -0.478255 2 Si pz - 147 0.430921 10 Si s 242 -0.430921 15 Si s - - Vector 107 Occ=0.000000D+00 E= 3.761079D-02 Symmetry=a' - MO Center= 1.1D+00, -6.4D-01, -6.8D-15, r^2= 1.9D+01 + 166 -0.587515 11 Si s 204 0.587515 13 Si s + 259 0.574553 16 H s 304 -0.574553 25 H s + 294 0.539018 23 H s 339 -0.539018 32 H s + 28 0.478304 2 Si pz 47 0.478304 3 Si pz + 147 -0.430935 10 Si s 242 0.430935 15 Si s + + Vector 107 Occ=0.000000D+00 E= 3.760928D-02 Symmetry=a' + MO Center= 1.1D+00, -6.4D-01, -1.4D-13, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 304 -0.656967 25 H s 259 -0.656967 16 H s - 339 -0.478800 32 H s 294 -0.478800 23 H s - 211 -0.410242 13 Si px 173 -0.410242 11 Si px - 156 -0.356790 10 Si pz 251 0.356790 15 Si pz - 147 0.340420 10 Si s 242 0.340420 15 Si s - - Vector 108 Occ=0.000000D+00 E= 4.057559D-02 Symmetry=a" - MO Center= -2.7D-01, -8.6D-01, 3.5D-15, r^2= 2.4D+01 + 304 -0.656983 25 H s 259 -0.656983 16 H s + 339 -0.478801 32 H s 294 -0.478801 23 H s + 211 -0.410194 13 Si px 173 -0.410194 11 Si px + 251 0.356798 15 Si pz 156 -0.356798 10 Si pz + 242 0.340416 15 Si s 147 0.340416 10 Si s + + Vector 108 Occ=0.000000D+00 E= 4.057338D-02 Symmetry=a" + MO Center= -2.7D-01, -8.6D-01, 1.1D-12, r^2= 2.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.943497 2 Si pz 47 0.943497 3 Si pz - 166 -0.853198 11 Si s 204 0.853198 13 Si s - 299 0.675699 24 H s 344 -0.675699 33 H s - 259 -0.505324 16 H s 304 0.505324 25 H s - 212 0.505178 13 Si py 174 -0.505178 11 Si py - - Vector 109 Occ=0.000000D+00 E= 4.289702D-02 Symmetry=a' - MO Center= -7.7D-01, -8.4D-01, -3.9D-14, r^2= 2.1D+01 + 28 0.943368 2 Si pz 47 0.943368 3 Si pz + 166 -0.853201 11 Si s 204 0.853201 13 Si s + 299 0.675640 24 H s 344 -0.675640 33 H s + 259 -0.505386 16 H s 304 0.505386 25 H s + 174 -0.505183 11 Si py 212 0.505183 13 Si py + + Vector 109 Occ=0.000000D+00 E= 4.289502D-02 Symmetry=a' + MO Center= -7.7D-01, -8.4D-01, -1.2D-12, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 204 0.774463 13 Si s 166 0.774463 11 Si s - 344 -0.652407 33 H s 299 -0.652407 24 H s - 174 0.437887 11 Si py 212 0.437887 13 Si py - 47 0.436615 3 Si pz 28 -0.436615 2 Si pz - 294 -0.429503 23 H s 339 -0.429503 32 H s - - Vector 110 Occ=0.000000D+00 E= 4.605470D-02 Symmetry=a" - MO Center= -8.2D-01, -1.1D+00, -2.2D-13, r^2= 2.1D+01 + 204 -0.774480 13 Si s 166 -0.774480 11 Si s + 344 0.652387 33 H s 299 0.652387 24 H s + 212 -0.437875 13 Si py 174 -0.437875 11 Si py + 47 -0.436602 3 Si pz 28 0.436602 2 Si pz + 339 0.429541 32 H s 294 0.429541 23 H s + + Vector 110 Occ=0.000000D+00 E= 4.605347D-02 Symmetry=a" + MO Center= -8.2D-01, -1.1D+00, -2.4D-13, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 211 0.705789 13 Si px 173 -0.705789 11 Si px - 28 0.662351 2 Si pz 47 0.662351 3 Si pz - 339 0.627187 32 H s 294 -0.627187 23 H s - 242 0.536910 15 Si s 147 -0.536910 10 Si s - 45 -0.490048 3 Si px 26 0.490048 2 Si px - - Vector 111 Occ=0.000000D+00 E= 4.953028D-02 Symmetry=a" - MO Center= 4.7D-01, 1.1D+00, -2.6D-15, r^2= 1.9D+01 + 211 -0.705854 13 Si px 173 0.705854 11 Si px + 47 -0.662516 3 Si pz 28 -0.662516 2 Si pz + 294 0.627163 23 H s 339 -0.627163 32 H s + 242 -0.536840 15 Si s 147 0.536840 10 Si s + 45 0.489966 3 Si px 26 -0.489966 2 Si px + + Vector 111 Occ=0.000000D+00 E= 4.952840D-02 Symmetry=a" + MO Center= 4.7D-01, 1.1D+00, 4.1D-13, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 223 -0.669016 14 Si s 185 0.669016 12 Si s - 319 0.591394 28 H s 274 -0.591394 19 H s - 269 0.568696 18 H s 314 -0.568696 27 H s - 242 0.453372 15 Si s 147 -0.453372 10 Si s - 250 -0.449377 15 Si py 155 0.449377 10 Si py - - Vector 112 Occ=0.000000D+00 E= 4.986842D-02 Symmetry=a' - MO Center= -8.3D-01, -1.1D+00, 2.4D-13, r^2= 2.0D+01 + 185 0.669003 12 Si s 223 -0.669003 14 Si s + 274 -0.591345 19 H s 319 0.591345 28 H s + 269 0.568720 18 H s 314 -0.568720 27 H s + 147 -0.453385 10 Si s 242 0.453385 15 Si s + 250 -0.449372 15 Si py 155 0.449372 10 Si py + + Vector 112 Occ=0.000000D+00 E= 4.986708D-02 Symmetry=a' + MO Center= -8.3D-01, -1.1D+00, -1.7D-13, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 173 0.630725 11 Si px 211 0.630725 13 Si px - 299 -0.556423 24 H s 344 -0.556423 33 H s - 294 0.513429 23 H s 339 0.513429 32 H s - 259 -0.403803 16 H s 304 -0.403803 25 H s - 175 0.378645 11 Si pz 213 -0.378645 13 Si pz - - Vector 113 Occ=0.000000D+00 E= 5.554151D-02 Symmetry=a' - MO Center= -5.0D-01, 1.1D+00, -4.5D-14, r^2= 1.5D+01 + 173 -0.630758 11 Si px 211 -0.630758 13 Si px + 299 0.556473 24 H s 344 0.556473 33 H s + 339 -0.513412 32 H s 294 -0.513412 23 H s + 259 0.403760 16 H s 304 0.403760 25 H s + 175 -0.378649 11 Si pz 213 0.378649 13 Si pz + + Vector 113 Occ=0.000000D+00 E= 5.553877D-02 Symmetry=a' + MO Center= -5.0D-01, 1.1D+00, -4.8D-15, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 319 0.498494 28 H s 274 0.498494 19 H s - 223 -0.469066 14 Si s 185 -0.469066 12 Si s - 324 0.425224 29 H s 279 0.425224 20 H s - 304 0.319092 25 H s 259 0.319092 16 H s - 212 -0.317437 13 Si py 174 -0.317437 11 Si py - - Vector 114 Occ=0.000000D+00 E= 6.148261D-02 Symmetry=a" - MO Center= -1.7D-01, 9.1D-01, -1.1D-14, r^2= 1.6D+01 + 319 0.498504 28 H s 274 0.498504 19 H s + 185 -0.469064 12 Si s 223 -0.469064 14 Si s + 279 0.425225 20 H s 324 0.425225 29 H s + 259 0.319074 16 H s 304 0.319074 25 H s + 212 -0.317413 13 Si py 174 -0.317413 11 Si py + + Vector 114 Occ=0.000000D+00 E= 6.147972D-02 Symmetry=a" + MO Center= -1.7D-01, 9.1D-01, 5.3D-14, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 -0.895742 3 Si pz 28 -0.895742 2 Si pz - 329 0.553199 30 H s 284 -0.553199 21 H s - 194 0.451233 12 Si pz 232 0.451233 14 Si pz - 229 -0.444604 14 Si pz 191 -0.444604 12 Si pz - 213 -0.380615 13 Si pz 175 -0.380615 11 Si pz - - Vector 115 Occ=0.000000D+00 E= 6.601620D-02 Symmetry=a' - MO Center= 3.8D-01, 4.3D-01, -7.0D-14, r^2= 1.7D+01 + 28 -0.895679 2 Si pz 47 -0.895679 3 Si pz + 284 -0.553195 21 H s 329 0.553195 30 H s + 232 0.451250 14 Si pz 194 0.451250 12 Si pz + 229 -0.444616 14 Si pz 191 -0.444616 12 Si pz + 175 -0.380601 11 Si pz 213 -0.380601 13 Si pz + + Vector 115 Occ=0.000000D+00 E= 6.601534D-02 Symmetry=a' + MO Center= 3.8D-01, 4.3D-01, -6.8D-15, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 314 -0.545663 27 H s 269 -0.545663 18 H s - 319 0.461085 28 H s 274 0.461085 19 H s - 230 0.429437 14 Si px 192 0.429437 12 Si px - 250 -0.420783 15 Si py 155 -0.420783 10 Si py - 3 0.412578 1 O s 38 -0.388811 3 Si s - - Vector 116 Occ=0.000000D+00 E= 6.930866D-02 Symmetry=a" - MO Center= -4.1D-01, -1.7D-02, 1.1D-13, r^2= 2.2D+01 + 269 -0.545647 18 H s 314 -0.545647 27 H s + 274 0.461052 19 H s 319 0.461052 28 H s + 192 0.429407 12 Si px 230 0.429407 14 Si px + 155 -0.420811 10 Si py 250 -0.420811 15 Si py + 3 0.412540 1 O s 38 -0.388747 3 Si s + + Vector 116 Occ=0.000000D+00 E= 6.930743D-02 Symmetry=a" + MO Center= -4.1D-01, -1.8D-02, -5.6D-14, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 289 0.586831 22 H s 334 -0.586831 31 H s - 279 -0.523794 20 H s 324 0.523794 29 H s - 174 0.421527 11 Si py 212 -0.421527 13 Si py - 171 -0.402848 11 Si py 209 0.402848 13 Si py - 223 -0.388250 14 Si s 185 0.388250 12 Si s - - Vector 117 Occ=0.000000D+00 E= 7.636537D-02 Symmetry=a' - MO Center= 3.0D-01, 3.2D-01, -1.3D-14, r^2= 1.8D+01 + 334 -0.586824 31 H s 289 0.586824 22 H s + 324 0.523777 29 H s 279 -0.523777 20 H s + 212 -0.421502 13 Si py 174 0.421502 11 Si py + 209 0.402839 13 Si py 171 -0.402839 11 Si py + 223 -0.388222 14 Si s 185 0.388222 12 Si s + + Vector 117 Occ=0.000000D+00 E= 7.636522D-02 Symmetry=a' + MO Center= 3.0D-01, 3.2D-01, -2.0D-14, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.699524 3 Si s 19 0.699524 2 Si s - 231 0.506236 14 Si py 193 0.506236 12 Si py - 289 0.433594 22 H s 334 0.433594 31 H s - 324 -0.417144 29 H s 279 -0.417144 20 H s - 46 0.400752 3 Si py 27 0.400752 2 Si py - - Vector 118 Occ=0.000000D+00 E= 7.786180D-02 Symmetry=a' - MO Center= -5.0D-01, 6.1D-02, -3.3D-17, r^2= 1.6D+01 + 19 0.699493 2 Si s 38 0.699493 3 Si s + 193 0.506229 12 Si py 231 0.506229 14 Si py + 334 0.433597 31 H s 289 0.433597 22 H s + 279 -0.417137 20 H s 324 -0.417137 29 H s + 27 0.400764 2 Si py 46 0.400764 3 Si py + + Vector 118 Occ=0.000000D+00 E= 7.786008D-02 Symmetry=a' + MO Center= -5.0D-01, 6.1D-02, -1.1D-14, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.427420 2 Si px 45 0.427420 3 Si px - 38 -0.370805 3 Si s 19 -0.370805 2 Si s - 27 0.370380 2 Si py 46 0.370380 3 Si py - 3 0.350436 1 O s 279 0.346000 20 H s - 324 0.346000 29 H s 334 -0.331177 31 H s - - Vector 119 Occ=0.000000D+00 E= 7.932150D-02 Symmetry=a" - MO Center= 1.5D+00, 6.4D-01, 2.2D-14, r^2= 1.5D+01 + 26 0.427487 2 Si px 45 0.427487 3 Si px + 38 -0.370783 3 Si s 19 -0.370783 2 Si s + 27 0.370313 2 Si py 46 0.370313 3 Si py + 3 0.350425 1 O s 279 0.346003 20 H s + 324 0.346003 29 H s 334 -0.331144 31 H s + + Vector 119 Occ=0.000000D+00 E= 7.931827D-02 Symmetry=a" + MO Center= 1.5D+00, 6.4D-01, 8.0D-15, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 309 0.739014 26 H s 264 -0.739014 17 H s - 156 0.562892 10 Si pz 251 0.562892 15 Si pz - 26 0.433151 2 Si px 45 -0.433151 3 Si px - 248 -0.428902 15 Si pz 153 -0.428902 10 Si pz - 284 0.373884 21 H s 329 -0.373884 30 H s - - Vector 120 Occ=0.000000D+00 E= 8.996344D-02 Symmetry=a' - MO Center= 7.4D-01, -7.9D-01, -2.3D-14, r^2= 1.4D+01 + 264 0.739051 17 H s 309 -0.739051 26 H s + 251 -0.562926 15 Si pz 156 -0.562926 10 Si pz + 45 0.433117 3 Si px 26 -0.433117 2 Si px + 153 0.428938 10 Si pz 248 0.428938 15 Si pz + 284 -0.373870 21 H s 329 0.373870 30 H s + + Vector 120 Occ=0.000000D+00 E= 8.996471D-02 Symmetry=a' + MO Center= 7.4D-01, -7.9D-01, 2.9D-13, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.639397 2 Si s 38 0.639397 3 Si s - 45 0.581095 3 Si px 26 0.581095 2 Si px - 46 -0.514494 3 Si py 27 -0.514494 2 Si py - 249 0.424412 15 Si px 154 0.424412 10 Si px - 3 -0.408474 1 O s 56 -0.274669 4 O s - - Vector 121 Occ=0.000000D+00 E= 9.205680D-02 Symmetry=a" - MO Center= -2.6D-01, 6.4D-02, 5.9D-14, r^2= 2.1D+01 + 38 -0.639386 3 Si s 19 -0.639386 2 Si s + 26 -0.581052 2 Si px 45 -0.581052 3 Si px + 27 0.514505 2 Si py 46 0.514505 3 Si py + 249 -0.424415 15 Si px 154 -0.424415 10 Si px + 3 0.408504 1 O s 101 0.274653 7 O s + + Vector 121 Occ=0.000000D+00 E= 9.205665D-02 Symmetry=a" + MO Center= -2.6D-01, 6.4D-02, -1.1D-12, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.831499 2 Si s 38 -0.831499 3 Si s - 47 0.656905 3 Si pz 28 0.656905 2 Si pz - 194 0.468946 12 Si pz 232 0.468946 14 Si pz - 334 0.464865 31 H s 289 -0.464865 22 H s - 329 0.421590 30 H s 284 -0.421590 21 H s - - Vector 122 Occ=0.000000D+00 E= 9.832816D-02 Symmetry=a" - MO Center= -3.0D-01, -2.4D-02, 8.1D-13, r^2= 1.5D+01 + 38 0.831423 3 Si s 19 -0.831423 2 Si s + 47 -0.656955 3 Si pz 28 -0.656955 2 Si pz + 232 -0.468929 14 Si pz 194 -0.468929 12 Si pz + 334 -0.464899 31 H s 289 0.464899 22 H s + 329 -0.421572 30 H s 284 0.421572 21 H s + + Vector 122 Occ=0.000000D+00 E= 9.832824D-02 Symmetry=a" + MO Center= -3.0D-01, -2.4D-02, 1.6D-13, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.556410 2 Si px 45 -0.556410 3 Si px - 27 -0.526713 2 Si py 46 0.526713 3 Si py - 193 -0.380147 12 Si py 231 0.380147 14 Si py - 249 -0.343353 15 Si px 154 0.343353 10 Si px - 212 0.305811 13 Si py 174 -0.305811 11 Si py - - Vector 123 Occ=0.000000D+00 E= 9.851080D-02 Symmetry=a' - MO Center= -3.1D-01, -2.5D-01, -8.3D-13, r^2= 1.9D+01 + 26 -0.556470 2 Si px 45 0.556470 3 Si px + 46 -0.526692 3 Si py 27 0.526692 2 Si py + 193 0.380144 12 Si py 231 -0.380144 14 Si py + 249 0.343330 15 Si px 154 -0.343330 10 Si px + 212 -0.305753 13 Si py 174 0.305753 11 Si py + + Vector 123 Occ=0.000000D+00 E= 9.851131D-02 Symmetry=a' + MO Center= -3.1D-01, -2.5D-01, 6.0D-13, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.596332 3 Si s 19 1.596332 2 Si s - 3 -0.430081 1 O s 175 0.423806 11 Si pz - 213 -0.423806 13 Si pz 131 -0.373074 9 O s - 71 -0.373074 5 O s 28 0.372863 2 Si pz - 47 -0.372863 3 Si pz 289 -0.320058 22 H s - + 38 -1.596345 3 Si s 19 -1.596345 2 Si s + 3 0.430126 1 O s 175 -0.423807 11 Si pz + 213 0.423807 13 Si pz 71 0.373082 5 O s + 131 0.373082 9 O s 28 -0.372832 2 Si pz + 47 0.372832 3 Si pz 289 0.320068 22 H s + Vector 124 Occ=0.000000D+00 E= 1.124289D-01 Symmetry=a" - MO Center= -5.3D-01, -8.2D-01, -3.2D-14, r^2= 1.9D+01 + MO Center= -5.3D-01, -8.2D-01, 8.2D-15, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 -0.672669 3 Si pz 28 -0.672669 2 Si pz - 27 0.568201 2 Si py 46 -0.568201 3 Si py - 211 -0.483831 13 Si px 173 0.483831 11 Si px - 212 -0.439467 13 Si py 174 0.439467 11 Si py - 45 -0.427749 3 Si px 26 0.427749 2 Si px - - Vector 125 Occ=0.000000D+00 E= 1.231298D-01 Symmetry=a' - MO Center= 6.6D-02, -1.4D-01, 2.1D-14, r^2= 2.0D+01 + 47 0.672753 3 Si pz 28 0.672753 2 Si pz + 46 0.568201 3 Si py 27 -0.568201 2 Si py + 211 0.483823 13 Si px 173 -0.483823 11 Si px + 212 0.439509 13 Si py 174 -0.439509 11 Si py + 45 0.427693 3 Si px 26 -0.427693 2 Si px + + Vector 125 Occ=0.000000D+00 E= 1.231282D-01 Symmetry=a' + MO Center= 6.6D-02, -1.4D-01, 3.6D-15, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.467070 2 Si px 45 0.467070 3 Si px - 27 0.429163 2 Si py 46 0.429163 3 Si py - 174 0.408503 11 Si py 212 0.408503 13 Si py - 227 -0.406507 14 Si px 189 -0.406507 12 Si px - 247 -0.362627 15 Si py 152 -0.362627 10 Si py - - Vector 126 Occ=0.000000D+00 E= 1.303264D-01 Symmetry=a' - MO Center= -2.7D-01, 7.0D-01, -4.2D-14, r^2= 1.9D+01 + 45 0.467095 3 Si px 26 0.467095 2 Si px + 27 0.429188 2 Si py 46 0.429188 3 Si py + 174 0.408488 11 Si py 212 0.408488 13 Si py + 189 -0.406519 12 Si px 227 -0.406519 14 Si px + 152 -0.362625 10 Si py 247 -0.362625 15 Si py + + Vector 126 Occ=0.000000D+00 E= 1.303233D-01 Symmetry=a' + MO Center= -2.7D-01, 7.0D-01, 2.8D-14, r^2= 1.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 229 0.532196 14 Si pz 191 -0.532196 12 Si pz - 19 0.387913 2 Si s 38 0.387913 3 Si s - 170 0.306949 11 Si px 208 0.306949 13 Si px - 155 -0.306625 10 Si py 250 -0.306625 15 Si py - 153 0.294132 10 Si pz 248 -0.294132 15 Si pz - - Vector 127 Occ=0.000000D+00 E= 1.340335D-01 Symmetry=a" - MO Center= -5.0D-01, -3.1D-01, 5.1D-14, r^2= 2.3D+01 + 191 0.532219 12 Si pz 229 -0.532219 14 Si pz + 38 -0.387912 3 Si s 19 -0.387912 2 Si s + 170 -0.306943 11 Si px 208 -0.306943 13 Si px + 250 0.306572 15 Si py 155 0.306572 10 Si py + 153 -0.294165 10 Si pz 248 0.294165 15 Si pz + + Vector 127 Occ=0.000000D+00 E= 1.340317D-01 Symmetry=a" + MO Center= -5.0D-01, -3.1D-01, -5.7D-14, r^2= 2.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 -0.992880 2 Si pz 47 -0.992880 3 Si pz - 174 0.633151 11 Si py 212 -0.633151 13 Si py - 171 0.424172 11 Si py 209 -0.424172 13 Si py - 26 0.414315 2 Si px 45 -0.414315 3 Si px - 251 0.399522 15 Si pz 156 0.399522 10 Si pz - - Vector 128 Occ=0.000000D+00 E= 1.432764D-01 Symmetry=a' - MO Center= 1.8D-01, -7.2D-01, 4.5D-14, r^2= 1.6D+01 + 47 0.992872 3 Si pz 28 0.992872 2 Si pz + 212 0.633144 13 Si py 174 -0.633144 11 Si py + 209 0.424161 13 Si py 171 -0.424161 11 Si py + 26 -0.414368 2 Si px 45 0.414368 3 Si px + 156 -0.399524 10 Si pz 251 -0.399524 15 Si pz + + Vector 128 Occ=0.000000D+00 E= 1.432771D-01 Symmetry=a' + MO Center= 1.8D-01, -7.2D-01, 5.1D-14, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 242 0.529549 15 Si s 147 0.529549 10 Si s - 19 0.519826 2 Si s 38 0.519826 3 Si s - 18 -0.436920 2 Si s 37 -0.436920 3 Si s - 204 0.399288 13 Si s 166 0.399288 11 Si s - 174 -0.370935 11 Si py 212 -0.370935 13 Si py - - Vector 129 Occ=0.000000D+00 E= 1.507961D-01 Symmetry=a" - MO Center= 1.3D-02, -3.3D-01, 9.2D-14, r^2= 1.8D+01 + 147 -0.529527 10 Si s 242 -0.529527 15 Si s + 19 -0.519914 2 Si s 38 -0.519914 3 Si s + 18 0.436915 2 Si s 37 0.436915 3 Si s + 166 -0.399271 11 Si s 204 -0.399271 13 Si s + 174 0.371011 11 Si py 212 0.371011 13 Si py + + Vector 129 Occ=0.000000D+00 E= 1.507959D-01 Symmetry=a" + MO Center= 1.3D-02, -3.3D-01, -2.2D-15, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.762006 2 Si pz 47 0.762006 3 Si pz - 27 0.743031 2 Si py 46 -0.743031 3 Si py - 38 0.625411 3 Si s 19 -0.625411 2 Si s - 185 -0.528006 12 Si s 223 0.528006 14 Si s - 194 -0.479438 12 Si pz 232 -0.479438 14 Si pz - - Vector 130 Occ=0.000000D+00 E= 1.519741D-01 Symmetry=a' - MO Center= 6.0D-01, 1.6D-01, -9.4D-14, r^2= 1.6D+01 + 28 -0.762037 2 Si pz 47 -0.762037 3 Si pz + 27 -0.743086 2 Si py 46 0.743086 3 Si py + 19 0.625327 2 Si s 38 -0.625327 3 Si s + 223 -0.528038 14 Si s 185 0.528038 12 Si s + 232 0.479481 14 Si pz 194 0.479481 12 Si pz + + Vector 130 Occ=0.000000D+00 E= 1.519736D-01 Symmetry=a' + MO Center= 6.0D-01, 1.6D-01, 5.1D-15, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.952733 3 Si pz 28 -0.952733 2 Si pz - 19 -0.695642 2 Si s 38 -0.695642 3 Si s - 248 -0.392861 15 Si pz 153 0.392861 10 Si pz - 251 -0.381667 15 Si pz 156 0.381667 10 Si pz - 204 0.347582 13 Si s 166 0.347582 11 Si s - - Vector 131 Occ=0.000000D+00 E= 1.545413D-01 Symmetry=a" - MO Center= 1.2D-01, -6.0D-02, -2.9D-14, r^2= 2.0D+01 + 28 -0.952718 2 Si pz 47 0.952718 3 Si pz + 19 -0.695609 2 Si s 38 -0.695609 3 Si s + 248 -0.392875 15 Si pz 153 0.392875 10 Si pz + 251 -0.381677 15 Si pz 156 0.381677 10 Si pz + 166 0.347606 11 Si s 204 0.347606 13 Si s + + Vector 131 Occ=0.000000D+00 E= 1.545410D-01 Symmetry=a" + MO Center= 1.2D-01, -6.0D-02, -7.5D-14, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 -1.033757 3 Si px 26 1.033757 2 Si px - 47 0.885863 3 Si pz 28 0.885863 2 Si pz - 249 -0.698400 15 Si px 154 0.698400 10 Si px - 27 0.542161 2 Si py 46 -0.542161 3 Si py - 213 -0.369428 13 Si pz 175 -0.369428 11 Si pz - - Vector 132 Occ=0.000000D+00 E= 1.589628D-01 Symmetry=a' - MO Center= 1.0D-01, 7.8D-01, -6.1D-15, r^2= 2.1D+01 + 45 1.033805 3 Si px 26 -1.033805 2 Si px + 47 -0.885946 3 Si pz 28 -0.885946 2 Si pz + 249 0.698400 15 Si px 154 -0.698400 10 Si px + 46 0.542181 3 Si py 27 -0.542181 2 Si py + 213 0.369460 13 Si pz 175 0.369460 11 Si pz + + Vector 132 Occ=0.000000D+00 E= 1.589609D-01 Symmetry=a' + MO Center= 1.0D-01, 7.8D-01, -7.3D-14, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 230 0.690181 14 Si px 192 0.690181 12 Si px - 155 -0.652776 10 Si py 250 -0.652776 15 Si py - 193 0.488460 12 Si py 231 0.488460 14 Si py - 212 0.378163 13 Si py 174 0.378163 11 Si py - 189 0.373571 12 Si px 227 0.373571 14 Si px - - Vector 133 Occ=0.000000D+00 E= 1.628573D-01 Symmetry=a' - MO Center= -5.2D-01, -4.8D-01, 2.1D-14, r^2= 2.2D+01 + 192 0.690162 12 Si px 230 0.690162 14 Si px + 250 -0.652772 15 Si py 155 -0.652772 10 Si py + 231 0.488483 14 Si py 193 0.488483 12 Si py + 174 0.378194 11 Si py 212 0.378194 13 Si py + 189 0.373538 12 Si px 227 0.373538 14 Si px + + Vector 133 Occ=0.000000D+00 E= 1.628558D-01 Symmetry=a' + MO Center= -5.2D-01, -4.8D-01, 8.5D-14, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -0.749204 2 Si px 45 -0.749204 3 Si px - 173 0.579247 11 Si px 211 0.579247 13 Si px - 170 0.487357 11 Si px 208 0.487357 13 Si px - 156 -0.399743 10 Si pz 251 0.399743 15 Si pz - 153 -0.336603 10 Si pz 248 0.336603 15 Si pz - - Vector 134 Occ=0.000000D+00 E= 1.684207D-01 Symmetry=a" - MO Center= 5.4D-01, -4.5D-02, -7.7D-15, r^2= 2.1D+01 + 26 -0.749232 2 Si px 45 -0.749232 3 Si px + 173 0.579245 11 Si px 211 0.579245 13 Si px + 170 0.487348 11 Si px 208 0.487348 13 Si px + 251 0.399749 15 Si pz 156 -0.399749 10 Si pz + 248 0.336596 15 Si pz 153 -0.336596 10 Si pz + + Vector 134 Occ=0.000000D+00 E= 1.684193D-01 Symmetry=a" + MO Center= 5.4D-01, -4.4D-02, 6.9D-14, r^2= 2.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 156 -0.542680 10 Si pz 251 -0.542680 15 Si pz - 19 0.526899 2 Si s 38 -0.526899 3 Si s - 250 -0.518802 15 Si py 155 0.518802 10 Si py - 192 -0.497752 12 Si px 230 0.497752 14 Si px - 242 0.428135 15 Si s 147 -0.428135 10 Si s - - Vector 135 Occ=0.000000D+00 E= 1.705012D-01 Symmetry=a' - MO Center= -3.9D-01, -5.3D-01, 6.7D-15, r^2= 1.8D+01 + 156 -0.542762 10 Si pz 251 -0.542762 15 Si pz + 19 0.526476 2 Si s 38 -0.526476 3 Si s + 155 0.518879 10 Si py 250 -0.518879 15 Si py + 192 -0.497788 12 Si px 230 0.497788 14 Si px + 147 -0.428175 10 Si s 242 0.428175 15 Si s + + Vector 135 Occ=0.000000D+00 E= 1.705015D-01 Symmetry=a' + MO Center= -3.9D-01, -5.3D-01, -1.5D-13, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 185 0.805161 12 Si s 223 0.805161 14 Si s - 27 -0.784360 2 Si py 46 -0.784360 3 Si py - 212 0.718009 13 Si py 174 0.718009 11 Si py - 171 0.440076 11 Si py 209 0.440076 13 Si py - 38 -0.376555 3 Si s 19 -0.376555 2 Si s - - Vector 136 Occ=0.000000D+00 E= 1.753187D-01 Symmetry=a" - MO Center= 1.3D-01, 2.5D-01, -3.7D-14, r^2= 1.8D+01 + 223 0.805172 14 Si s 185 0.805172 12 Si s + 46 -0.784376 3 Si py 27 -0.784376 2 Si py + 212 0.718023 13 Si py 174 0.718023 11 Si py + 209 0.440082 13 Si py 171 0.440082 11 Si py + 38 -0.376647 3 Si s 19 -0.376647 2 Si s + + Vector 136 Occ=0.000000D+00 E= 1.753183D-01 Symmetry=a" + MO Center= 1.3D-01, 2.5D-01, 1.1D-13, r^2= 1.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -2.159982 2 Si s 38 2.159982 3 Si s - 47 1.925093 3 Si pz 28 1.925093 2 Si pz - 194 -0.675882 12 Si pz 232 -0.675882 14 Si pz - 9 0.647392 1 O pz 251 -0.497704 15 Si pz - 156 -0.497704 10 Si pz 86 0.471382 6 O s - - Vector 137 Occ=0.000000D+00 E= 1.843928D-01 Symmetry=a" - MO Center= 7.8D-01, 7.6D-01, 5.9D-15, r^2= 2.2D+01 + 19 2.159988 2 Si s 38 -2.159988 3 Si s + 47 -1.925007 3 Si pz 28 -1.925007 2 Si pz + 194 0.675940 12 Si pz 232 0.675940 14 Si pz + 9 -0.647397 1 O pz 156 0.497598 10 Si pz + 251 0.497598 15 Si pz 86 -0.471407 6 O s + + Vector 137 Occ=0.000000D+00 E= 1.843911D-01 Symmetry=a" + MO Center= 7.8D-01, 7.6D-01, 6.4D-15, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 156 0.895261 10 Si pz 251 0.895261 15 Si pz - 230 0.671244 14 Si px 192 -0.671244 12 Si px - 19 -0.604344 2 Si s 38 0.604344 3 Si s - 193 -0.469438 12 Si py 231 0.469438 14 Si py - 154 -0.455566 10 Si px 249 0.455566 15 Si px - - Vector 138 Occ=0.000000D+00 E= 1.907464D-01 Symmetry=a" - MO Center= -4.0D-01, 1.0D+00, -2.4D-14, r^2= 2.0D+01 + 156 0.895304 10 Si pz 251 0.895304 15 Si pz + 192 -0.671208 12 Si px 230 0.671208 14 Si px + 38 0.604398 3 Si s 19 -0.604398 2 Si s + 231 0.469397 14 Si py 193 -0.469397 12 Si py + 249 0.455596 15 Si px 154 -0.455596 10 Si px + + Vector 138 Occ=0.000000D+00 E= 1.907448D-01 Symmetry=a" + MO Center= -4.0D-01, 1.0D+00, 4.1D-15, r^2= 2.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.145960 3 Si s 19 -1.145960 2 Si s - 194 1.127913 12 Si pz 232 1.127913 14 Si pz - 156 -0.561219 10 Si pz 251 -0.561219 15 Si pz - 174 -0.473252 11 Si py 212 0.473252 13 Si py - 229 0.468304 14 Si pz 191 0.468304 12 Si pz - - Vector 139 Occ=0.000000D+00 E= 2.139920D-01 Symmetry=a' - MO Center= 1.1D+00, 8.1D-01, -1.1D-13, r^2= 1.6D+01 + 38 1.146207 3 Si s 19 -1.146207 2 Si s + 194 1.127839 12 Si pz 232 1.127839 14 Si pz + 251 -0.561182 15 Si pz 156 -0.561182 10 Si pz + 174 -0.473292 11 Si py 212 0.473292 13 Si py + 191 0.468269 12 Si pz 229 0.468269 14 Si pz + + Vector 139 Occ=0.000000D+00 E= 2.139910D-01 Symmetry=a' + MO Center= 1.1D+00, 8.1D-01, 2.9D-15, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 242 1.311154 15 Si s 147 1.311154 10 Si s - 228 -0.467311 14 Si py 190 -0.467311 12 Si py - 231 -0.428184 14 Si py 193 -0.428184 12 Si py - 43 0.422836 3 Si py 24 0.422836 2 Si py - 314 -0.414794 27 H s 269 -0.414794 18 H s - - Vector 140 Occ=0.000000D+00 E= 2.236169D-01 Symmetry=a' - MO Center= -4.7D-01, -9.0D-01, 2.1D-12, r^2= 2.2D+01 + 147 -1.311102 10 Si s 242 -1.311102 15 Si s + 190 0.467355 12 Si py 228 0.467355 14 Si py + 193 0.428209 12 Si py 231 0.428209 14 Si py + 43 -0.422805 3 Si py 24 -0.422805 2 Si py + 269 0.414786 18 H s 314 0.414786 27 H s + + Vector 140 Occ=0.000000D+00 E= 2.236164D-01 Symmetry=a' + MO Center= -4.7D-01, -9.0D-01, 7.4D-13, r^2= 2.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 166 1.341790 11 Si s 204 1.341790 13 Si s - 242 -0.637278 15 Si s 147 -0.637278 10 Si s - 172 0.512026 11 Si pz 210 -0.512026 13 Si pz - 151 -0.435869 10 Si px 246 -0.435869 15 Si px - 289 -0.408748 22 H s 334 -0.408748 31 H s - - Vector 141 Occ=0.000000D+00 E= 2.245866D-01 Symmetry=a" - MO Center= -2.3D-01, -3.4D-01, -2.2D-12, r^2= 1.4D+01 + 166 -1.341739 11 Si s 204 -1.341739 13 Si s + 147 0.637385 10 Si s 242 0.637385 15 Si s + 172 -0.512023 11 Si pz 210 0.512023 13 Si pz + 151 0.435896 10 Si px 246 0.435896 15 Si px + 289 0.408730 22 H s 334 0.408730 31 H s + + Vector 141 Occ=0.000000D+00 E= 2.245885D-01 Symmetry=a" + MO Center= -2.3D-01, -3.4D-01, -7.6D-13, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.756102 2 Si py 46 -0.756102 3 Si py - 44 -0.712570 3 Si pz 25 -0.712570 2 Si pz - 28 -0.657246 2 Si pz 47 -0.657246 3 Si pz - 204 0.476607 13 Si s 166 -0.476607 11 Si s - 38 -0.466784 3 Si s 19 0.466784 2 Si s - - Vector 142 Occ=0.000000D+00 E= 2.281412D-01 Symmetry=a' - MO Center= -7.5D-01, 1.9D+00, 1.7D-13, r^2= 1.5D+01 + 27 -0.756006 2 Si py 46 0.756006 3 Si py + 44 0.712555 3 Si pz 25 0.712555 2 Si pz + 47 0.657227 3 Si pz 28 0.657227 2 Si pz + 204 -0.476673 13 Si s 166 0.476673 11 Si s + 38 0.466853 3 Si s 19 -0.466853 2 Si s + + Vector 142 Occ=0.000000D+00 E= 2.281391D-01 Symmetry=a' + MO Center= -7.5D-01, 1.9D+00, -8.4D-14, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 185 -1.874737 12 Si s 223 -1.874737 14 Si s - 147 -0.776417 10 Si s 242 -0.776417 15 Si s - 19 0.710641 2 Si s 38 0.710641 3 Si s - 222 0.477300 14 Si s 184 0.477300 12 Si s - 190 -0.464790 12 Si py 228 -0.464790 14 Si py - - Vector 143 Occ=0.000000D+00 E= 2.352033D-01 Symmetry=a" - MO Center= -2.9D-01, -1.7D+00, 7.3D-14, r^2= 1.7D+01 + 223 1.874842 14 Si s 185 1.874842 12 Si s + 147 0.776430 10 Si s 242 0.776430 15 Si s + 19 -0.710726 2 Si s 38 -0.710726 3 Si s + 222 -0.477363 14 Si s 184 -0.477363 12 Si s + 228 0.464714 14 Si py 190 0.464714 12 Si py + + Vector 143 Occ=0.000000D+00 E= 2.352042D-01 Symmetry=a" + MO Center= -2.9D-01, -1.7D+00, -4.3D-14, r^2= 1.7D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.173953 2 Si py 46 -1.173953 3 Si py - 19 -0.737376 2 Si s 38 0.737376 3 Si s - 28 0.709887 2 Si pz 47 0.709887 3 Si pz - 172 0.544646 11 Si pz 210 0.544646 13 Si pz - 174 -0.488973 11 Si py 212 0.488973 13 Si py - - Vector 144 Occ=0.000000D+00 E= 2.453871D-01 Symmetry=a" - MO Center= -3.4D-01, 1.9D+00, 1.3D-14, r^2= 1.5D+01 + 27 -1.173976 2 Si py 46 1.173976 3 Si py + 38 -0.737351 3 Si s 19 0.737351 2 Si s + 28 -0.709829 2 Si pz 47 -0.709829 3 Si pz + 210 -0.544639 13 Si pz 172 -0.544639 11 Si pz + 212 -0.488996 13 Si py 174 0.488996 11 Si py + + Vector 144 Occ=0.000000D+00 E= 2.453852D-01 Symmetry=a" + MO Center= -3.4D-01, 1.9D+00, 1.0D-13, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 223 0.929367 14 Si s 185 -0.929367 12 Si s - 193 -0.699021 12 Si py 231 0.699021 14 Si py - 190 -0.569512 12 Si py 228 0.569512 14 Si py - 147 0.504704 10 Si s 242 -0.504704 15 Si s - 154 0.437250 10 Si px 249 -0.437250 15 Si px - + 185 0.929363 12 Si s 223 -0.929363 14 Si s + 193 0.699012 12 Si py 231 -0.699012 14 Si py + 190 0.569519 12 Si py 228 -0.569519 14 Si py + 242 0.504701 15 Si s 147 -0.504701 10 Si s + 249 0.437218 15 Si px 154 -0.437218 10 Si px + Vector 145 Occ=0.000000D+00 E= 2.543795D-01 Symmetry=a" - MO Center= 9.9D-01, 3.7D-01, -4.6D-13, r^2= 1.6D+01 + MO Center= 9.9D-01, 3.7D-01, -7.1D-14, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 185 0.910015 12 Si s 223 -0.910015 14 Si s - 242 -0.874243 15 Si s 147 0.874243 10 Si s - 47 0.700861 3 Si pz 28 0.700861 2 Si pz - 154 0.577351 10 Si px 249 -0.577351 15 Si px - 37 0.495602 3 Si s 18 -0.495602 2 Si s - - Vector 146 Occ=0.000000D+00 E= 2.564366D-01 Symmetry=a' - MO Center= -1.3D-01, -3.1D-01, 4.1D-13, r^2= 1.1D+01 + 185 0.910038 12 Si s 223 -0.910038 14 Si s + 242 -0.874276 15 Si s 147 0.874276 10 Si s + 47 0.700862 3 Si pz 28 0.700862 2 Si pz + 154 0.577335 10 Si px 249 -0.577335 15 Si px + 18 -0.495606 2 Si s 37 0.495606 3 Si s + + Vector 146 Occ=0.000000D+00 E= 2.564388D-01 Symmetry=a' + MO Center= -1.3D-01, -3.1D-01, 2.3D-13, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.735033 2 Si px 42 0.735033 3 Si px - 147 0.552252 10 Si s 242 0.552252 15 Si s - 25 0.441436 2 Si pz 44 -0.441436 3 Si pz - 28 0.430373 2 Si pz 47 -0.430373 3 Si pz - 166 -0.409687 11 Si s 204 -0.409687 13 Si s - - Vector 147 Occ=0.000000D+00 E= 2.625952D-01 Symmetry=a' - MO Center= 4.9D-02, 1.2D-01, 1.9D-14, r^2= 1.3D+01 + 23 -0.735048 2 Si px 42 -0.735048 3 Si px + 147 -0.552221 10 Si s 242 -0.552221 15 Si s + 25 -0.441428 2 Si pz 44 0.441428 3 Si pz + 28 -0.430362 2 Si pz 47 0.430362 3 Si pz + 166 0.409716 11 Si s 204 0.409716 13 Si s + + Vector 147 Occ=0.000000D+00 E= 2.625960D-01 Symmetry=a' + MO Center= 4.9D-02, 1.2D-01, -7.9D-14, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 223 -1.066391 14 Si s 185 -1.066391 12 Si s - 147 0.620356 10 Si s 242 0.620356 15 Si s - 43 -0.491079 3 Si py 24 -0.491079 2 Si py - 222 0.490630 14 Si s 184 0.490630 12 Si s - 19 0.485558 2 Si s 38 0.485558 3 Si s - - Vector 148 Occ=0.000000D+00 E= 2.726526D-01 Symmetry=a" - MO Center= -9.8D-01, -3.6D-02, -3.4D-14, r^2= 1.1D+01 + 185 1.066407 12 Si s 223 1.066407 14 Si s + 242 -0.620412 15 Si s 147 -0.620412 10 Si s + 43 0.491094 3 Si py 24 0.491094 2 Si py + 222 -0.490648 14 Si s 184 -0.490648 12 Si s + 19 -0.485531 2 Si s 38 -0.485531 3 Si s + + Vector 148 Occ=0.000000D+00 E= 2.726527D-01 Symmetry=a" + MO Center= -9.8D-01, -3.6D-02, -6.3D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 -1.177455 2 Si px 45 1.177455 3 Si px - 28 -0.685336 2 Si pz 47 -0.685336 3 Si pz - 38 -0.676690 3 Si s 19 0.676690 2 Si s - 42 0.660126 3 Si px 23 -0.660126 2 Si px - 204 -0.525801 13 Si s 166 0.525801 11 Si s - - Vector 149 Occ=0.000000D+00 E= 2.925381D-01 Symmetry=a' - MO Center= -2.3D-02, -5.2D-01, 9.9D-14, r^2= 1.5D+01 + 45 1.177411 3 Si px 26 -1.177411 2 Si px + 47 -0.685366 3 Si pz 28 -0.685366 2 Si pz + 19 0.676687 2 Si s 38 -0.676687 3 Si s + 23 -0.660136 2 Si px 42 0.660136 3 Si px + 166 0.525837 11 Si s 204 -0.525837 13 Si s + + Vector 149 Occ=0.000000D+00 E= 2.925389D-01 Symmetry=a' + MO Center= -2.3D-02, -5.2D-01, -2.0D-13, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.040837 3 Si s 19 1.040837 2 Si s - 242 -0.927485 15 Si s 147 -0.927485 10 Si s - 28 0.875902 2 Si pz 47 -0.875902 3 Si pz - 166 -0.714160 11 Si s 204 -0.714160 13 Si s - 25 0.579836 2 Si pz 44 -0.579836 3 Si pz - - Vector 150 Occ=0.000000D+00 E= 2.962035D-01 Symmetry=a" - MO Center= 1.0D+00, 4.0D-01, 7.7D-14, r^2= 1.2D+01 + 19 -1.040839 2 Si s 38 -1.040839 3 Si s + 242 0.927534 15 Si s 147 0.927534 10 Si s + 47 0.875900 3 Si pz 28 -0.875900 2 Si pz + 204 0.714129 13 Si s 166 0.714129 11 Si s + 44 0.579842 3 Si pz 25 -0.579842 2 Si pz + + Vector 150 Occ=0.000000D+00 E= 2.962018D-01 Symmetry=a" + MO Center= 1.0D+00, 4.0D-01, -9.2D-15, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.516804 2 Si s 38 1.516804 3 Si s - 47 1.028277 3 Si pz 28 1.028277 2 Si pz - 45 0.928028 3 Si px 26 -0.928028 2 Si px - 27 -0.721315 2 Si py 46 0.721315 3 Si py - 151 0.563803 10 Si px 246 -0.563803 15 Si px - - Vector 151 Occ=0.000000D+00 E= 3.093123D-01 Symmetry=a" - MO Center= -9.9D-02, -4.1D-01, -8.1D-14, r^2= 1.5D+01 + 38 1.516771 3 Si s 19 -1.516771 2 Si s + 28 1.028280 2 Si pz 47 1.028280 3 Si pz + 26 -0.928064 2 Si px 45 0.928064 3 Si px + 46 0.721279 3 Si py 27 -0.721279 2 Si py + 246 -0.563802 15 Si px 151 0.563802 10 Si px + + Vector 151 Occ=0.000000D+00 E= 3.093127D-01 Symmetry=a" + MO Center= -9.9D-02, -4.1D-01, 1.9D-13, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 204 -1.645285 13 Si s 166 1.645285 11 Si s - 47 -1.628924 3 Si pz 28 -1.628924 2 Si pz - 242 -0.995343 15 Si s 147 0.995343 10 Si s - 223 -0.992411 14 Si s 185 0.992411 12 Si s - 46 0.627339 3 Si py 27 -0.627339 2 Si py - - Vector 152 Occ=0.000000D+00 E= 3.266845D-01 Symmetry=a' - MO Center= 6.3D-01, -2.8D-01, 2.7D-15, r^2= 1.5D+01 + 204 -1.645316 13 Si s 166 1.645316 11 Si s + 28 -1.628899 2 Si pz 47 -1.628899 3 Si pz + 147 0.995351 10 Si s 242 -0.995351 15 Si s + 223 -0.992401 14 Si s 185 0.992401 12 Si s + 46 0.627347 3 Si py 27 -0.627347 2 Si py + + Vector 152 Occ=0.000000D+00 E= 3.266833D-01 Symmetry=a' + MO Center= 6.3D-01, -2.8D-01, 1.6D-14, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 147 1.858436 10 Si s 242 1.858436 15 Si s - 166 -1.386703 11 Si s 204 -1.386703 13 Si s - 45 -0.849316 3 Si px 26 -0.849316 2 Si px - 146 -0.847232 10 Si s 241 -0.847232 15 Si s - 223 -0.665646 14 Si s 185 -0.665646 12 Si s - - Vector 153 Occ=0.000000D+00 E= 3.647173D-01 Symmetry=a' - MO Center= 1.1D-01, 7.9D-01, -9.3D-15, r^2= 1.1D+01 + 242 1.858399 15 Si s 147 1.858399 10 Si s + 166 -1.386749 11 Si s 204 -1.386749 13 Si s + 26 -0.849325 2 Si px 45 -0.849325 3 Si px + 241 -0.847215 15 Si s 146 -0.847215 10 Si s + 185 -0.665642 12 Si s 223 -0.665642 14 Si s + + Vector 153 Occ=0.000000D+00 E= 3.647169D-01 Symmetry=a' + MO Center= 1.1D-01, 7.9D-01, 2.8D-14, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.818839 2 Si s 38 1.818839 3 Si s - 223 -1.776555 14 Si s 185 -1.776555 12 Si s - 18 -0.754676 2 Si s 37 -0.754676 3 Si s - 222 0.640526 14 Si s 184 0.640526 12 Si s - 147 -0.576352 10 Si s 242 -0.576352 15 Si s - - Vector 154 Occ=0.000000D+00 E= 3.721569D-01 Symmetry=a' - MO Center= -4.7D-01, -9.1D-01, 1.8D-14, r^2= 1.6D+01 + 38 1.818627 3 Si s 19 1.818627 2 Si s + 185 -1.776596 12 Si s 223 -1.776596 14 Si s + 37 -0.754624 3 Si s 18 -0.754624 2 Si s + 184 0.640546 12 Si s 222 0.640546 14 Si s + 147 -0.576265 10 Si s 242 -0.576265 15 Si s + + Vector 154 Occ=0.000000D+00 E= 3.721560D-01 Symmetry=a' + MO Center= -4.7D-01, -9.1D-01, 2.6D-14, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 166 2.457771 11 Si s 204 2.457771 13 Si s - 38 -1.945165 3 Si s 19 -1.945165 2 Si s - 242 1.077710 15 Si s 147 1.077710 10 Si s - 165 -0.960728 11 Si s 203 -0.960728 13 Si s - 185 -0.781607 12 Si s 223 -0.781607 14 Si s - - Vector 155 Occ=0.000000D+00 E= 3.755632D-01 Symmetry=a" - MO Center= -3.0D-01, -3.4D-01, -5.0D-15, r^2= 1.6D+01 + 166 -2.457747 11 Si s 204 -2.457747 13 Si s + 38 1.945338 3 Si s 19 1.945338 2 Si s + 147 -1.077768 10 Si s 242 -1.077768 15 Si s + 165 0.960710 11 Si s 203 0.960710 13 Si s + 223 0.781426 14 Si s 185 0.781426 12 Si s + + Vector 155 Occ=0.000000D+00 E= 3.755624D-01 Symmetry=a" + MO Center= -3.0D-01, -3.4D-01, 8.9D-16, r^2= 1.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 204 2.380598 13 Si s 166 -2.380598 11 Si s - 147 1.472744 10 Si s 242 -1.472744 15 Si s - 45 1.358918 3 Si px 26 -1.358918 2 Si px - 203 -0.922834 13 Si s 165 0.922834 11 Si s - 47 0.752401 3 Si pz 28 0.752401 2 Si pz - - Vector 156 Occ=0.000000D+00 E= 4.207140D-01 Symmetry=a" - MO Center= 3.2D-01, 4.3D-01, 3.9D-14, r^2= 1.4D+01 + 204 -2.380584 13 Si s 166 2.380584 11 Si s + 242 1.472788 15 Si s 147 -1.472788 10 Si s + 26 1.358913 2 Si px 45 -1.358913 3 Si px + 203 0.922826 13 Si s 165 -0.922826 11 Si s + 47 -0.752372 3 Si pz 28 -0.752372 2 Si pz + + Vector 156 Occ=0.000000D+00 E= 4.207125D-01 Symmetry=a" + MO Center= 3.2D-01, 4.3D-01, 3.8D-14, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -2.216798 2 Si s 38 2.216798 3 Si s - 185 2.201897 12 Si s 223 -2.201897 14 Si s - 166 -1.073805 11 Si s 204 1.073805 13 Si s - 147 0.964775 10 Si s 242 -0.964775 15 Si s - 27 -0.820935 2 Si py 46 0.820935 3 Si py - - Vector 157 Occ=0.000000D+00 E= 4.390214D-01 Symmetry=a' - MO Center= -1.3D-01, -4.3D-01, -4.6D-14, r^2= 1.1D+01 + 38 -2.216797 3 Si s 19 2.216797 2 Si s + 223 2.201955 14 Si s 185 -2.201955 12 Si s + 166 1.073796 11 Si s 204 -1.073796 13 Si s + 242 0.964664 15 Si s 147 -0.964664 10 Si s + 46 -0.820947 3 Si py 27 0.820947 2 Si py + + Vector 157 Occ=0.000000D+00 E= 4.390213D-01 Symmetry=a' + MO Center= -1.3D-01, -4.3D-01, 8.2D-15, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 218 -0.361140 13 Si dyz 180 0.361140 11 Si dyz - 136 -0.351579 9 O py 76 -0.351579 5 O py - 107 -0.285934 7 O pz 62 0.285934 4 O pz - 133 0.277593 9 O py 73 0.277593 5 O py - 104 0.276489 7 O pz 59 -0.276489 4 O pz - - Vector 158 Occ=0.000000D+00 E= 4.429865D-01 Symmetry=a" - MO Center= 6.0D-01, -5.2D-01, 1.3D-13, r^2= 1.5D+01 + 218 -0.361161 13 Si dyz 180 0.361161 11 Si dyz + 76 -0.351587 5 O py 136 -0.351587 9 O py + 62 0.285916 4 O pz 107 -0.285916 7 O pz + 73 0.277589 5 O py 133 0.277589 9 O py + 59 -0.276484 4 O pz 104 0.276484 7 O pz + + Vector 158 Occ=0.000000D+00 E= 4.429849D-01 Symmetry=a" + MO Center= 6.0D-01, -5.2D-01, 4.7D-15, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 242 1.711933 15 Si s 147 -1.711933 10 Si s - 38 -1.252082 3 Si s 19 1.252082 2 Si s - 223 -0.901555 14 Si s 185 0.901555 12 Si s - 45 -0.675358 3 Si px 26 0.675358 2 Si px - 241 -0.584421 15 Si s 146 0.584421 10 Si s - - Vector 159 Occ=0.000000D+00 E= 4.460882D-01 Symmetry=a' - MO Center= 9.1D-01, -1.7D-01, -1.4D-13, r^2= 8.9D+00 + 242 1.711927 15 Si s 147 -1.711927 10 Si s + 38 -1.251951 3 Si s 19 1.251951 2 Si s + 185 0.901540 12 Si s 223 -0.901540 14 Si s + 45 -0.675385 3 Si px 26 0.675385 2 Si px + 241 -0.584404 15 Si s 146 0.584404 10 Si s + + Vector 159 Occ=0.000000D+00 E= 4.460884D-01 Symmetry=a' + MO Center= 9.1D-01, -1.7D-01, -6.5D-14, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 256 0.456017 15 Si dyz 161 -0.456017 10 Si dyz - 8 -0.328269 1 O py 106 0.321470 7 O py - 61 0.321470 4 O py 5 0.313769 1 O py - 103 -0.311956 7 O py 58 -0.311956 4 O py - 185 0.281168 12 Si s 223 0.281168 14 Si s - - Vector 160 Occ=0.000000D+00 E= 4.482175D-01 Symmetry=a" - MO Center= -1.5D-01, 5.7D-01, 6.3D-15, r^2= 1.3D+01 + 256 0.456009 15 Si dyz 161 -0.456009 10 Si dyz + 8 -0.328246 1 O py 106 0.321446 7 O py + 61 0.321446 4 O py 5 0.313750 1 O py + 103 -0.311939 7 O py 58 -0.311939 4 O py + 185 0.281219 12 Si s 223 0.281219 14 Si s + + Vector 160 Occ=0.000000D+00 E= 4.482158D-01 Symmetry=a" + MO Center= -1.5D-01, 5.7D-01, 3.0D-13, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.413661 2 Si s 38 -1.413661 3 Si s - 147 -0.982686 10 Si s 242 0.982686 15 Si s - 166 -0.593175 11 Si s 204 0.593175 13 Si s - 199 0.402857 12 Si dyz 237 0.402857 14 Si dyz - 146 0.397239 10 Si s 241 -0.397239 15 Si s - - Vector 161 Occ=0.000000D+00 E= 4.532868D-01 Symmetry=a' - MO Center= 3.7D-03, -5.9D-01, -1.4D-14, r^2= 1.3D+01 + 38 -1.413597 3 Si s 19 1.413597 2 Si s + 242 0.982758 15 Si s 147 -0.982758 10 Si s + 204 0.593095 13 Si s 166 -0.593095 11 Si s + 199 0.402875 12 Si dyz 237 0.402875 14 Si dyz + 146 0.397266 10 Si s 241 -0.397266 15 Si s + + Vector 161 Occ=0.000000D+00 E= 4.532865D-01 Symmetry=a' + MO Center= 3.3D-03, -5.9D-01, -1.0D-13, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 166 -0.572172 11 Si s 204 -0.572172 13 Si s - 147 0.479318 10 Si s 242 0.479318 15 Si s - 137 -0.386870 9 O pz 77 0.386870 5 O pz - 218 -0.340562 13 Si dyz 180 0.340562 11 Si dyz - 60 -0.323033 4 O px 105 -0.323033 7 O px - - Vector 162 Occ=0.000000D+00 E= 4.535698D-01 Symmetry=a" - MO Center= -1.5D-02, -6.5D-01, 2.2D-15, r^2= 1.2D+01 + 204 -0.572181 13 Si s 166 -0.572181 11 Si s + 242 0.479221 15 Si s 147 0.479221 10 Si s + 137 -0.386873 9 O pz 77 0.386873 5 O pz + 218 -0.340573 13 Si dyz 180 0.340573 11 Si dyz + 105 -0.322969 7 O px 60 -0.322969 4 O px + + Vector 162 Occ=0.000000D+00 E= 4.535708D-01 Symmetry=a" + MO Center= -1.6D-02, -6.5D-01, 2.1D-14, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 0.823997 3 Si s 19 -0.823997 2 Si s - 204 -0.798340 13 Si s 166 0.798340 11 Si s - 9 0.780513 1 O pz 147 -0.589950 10 Si s - 242 0.589950 15 Si s 223 -0.448186 14 Si s - 185 0.448186 12 Si s 178 -0.378674 11 Si dxz - - Vector 163 Occ=0.000000D+00 E= 4.565901D-01 Symmetry=a' - MO Center= -5.1D-01, 1.1D+00, -6.1D-14, r^2= 1.2D+01 + 19 -0.823982 2 Si s 38 0.823982 3 Si s + 166 0.798327 11 Si s 204 -0.798327 13 Si s + 9 0.780520 1 O pz 242 0.589820 15 Si s + 147 -0.589820 10 Si s 223 -0.448044 14 Si s + 185 0.448044 12 Si s 216 -0.378705 13 Si dxz + + Vector 163 Occ=0.000000D+00 E= 4.565867D-01 Symmetry=a' + MO Center= -5.1D-01, 1.1D+00, -4.5D-13, r^2= 1.2D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 237 -0.490463 14 Si dyz 199 0.490463 12 Si dyz - 204 0.444839 13 Si s 166 0.444839 11 Si s - 223 -0.428600 14 Si s 185 -0.428600 12 Si s - 121 0.345182 8 O py 91 0.345182 6 O py - 196 0.325724 12 Si dxy 234 0.325724 14 Si dxy - - Vector 164 Occ=0.000000D+00 E= 4.615457D-01 Symmetry=a" - MO Center= -5.7D-01, 2.0D-01, 1.8D-13, r^2= 1.5D+01 + 237 0.490471 14 Si dyz 199 -0.490471 12 Si dyz + 204 -0.444725 13 Si s 166 -0.444725 11 Si s + 185 0.428583 12 Si s 223 0.428583 14 Si s + 121 -0.345154 8 O py 91 -0.345154 6 O py + 234 -0.325721 14 Si dxy 196 -0.325721 12 Si dxy + + Vector 164 Occ=0.000000D+00 E= 4.615431D-01 Symmetry=a" + MO Center= -5.7D-01, 2.0D-01, 4.8D-13, r^2= 1.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 166 1.148756 11 Si s 204 -1.148756 13 Si s - 147 0.976776 10 Si s 242 -0.976776 15 Si s - 19 -0.908561 2 Si s 38 0.908561 3 Si s - 223 0.875466 14 Si s 185 -0.875466 12 Si s - 46 -0.470600 3 Si py 27 0.470600 2 Si py - - Vector 165 Occ=0.000000D+00 E= 4.650308D-01 Symmetry=a' - MO Center= -9.2D-01, 7.5D-01, -9.8D-14, r^2= 1.3D+01 + 204 -1.148760 13 Si s 166 1.148760 11 Si s + 147 0.976752 10 Si s 242 -0.976752 15 Si s + 38 0.908651 3 Si s 19 -0.908651 2 Si s + 185 -0.875432 12 Si s 223 0.875432 14 Si s + 27 0.470624 2 Si py 46 -0.470624 3 Si py + + Vector 165 Occ=0.000000D+00 E= 4.650273D-01 Symmetry=a' + MO Center= -9.2D-01, 7.5D-01, -2.9D-13, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 235 0.438295 14 Si dxz 197 -0.438295 12 Si dxz - 218 0.338937 13 Si dyz 180 -0.338937 11 Si dyz - 234 -0.330738 14 Si dxy 196 -0.330738 12 Si dxy - 237 0.320338 14 Si dyz 199 -0.320338 12 Si dyz - 216 -0.266894 13 Si dxz 178 0.266894 11 Si dxz - - Vector 166 Occ=0.000000D+00 E= 4.845415D-01 Symmetry=a" - MO Center= 7.2D-03, 3.7D-01, 2.2D-15, r^2= 1.3D+01 + 235 -0.438284 14 Si dxz 197 0.438284 12 Si dxz + 218 -0.338894 13 Si dyz 180 0.338894 11 Si dyz + 234 0.330752 14 Si dxy 196 0.330752 12 Si dxy + 237 -0.320367 14 Si dyz 199 0.320367 12 Si dyz + 216 0.266892 13 Si dxz 178 -0.266892 11 Si dxz + + Vector 166 Occ=0.000000D+00 E= 4.845394D-01 Symmetry=a" + MO Center= 7.3D-03, 3.7D-01, 1.0D-14, r^2= 1.3D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 242 -1.215108 15 Si s 147 1.215108 10 Si s - 38 1.155293 3 Si s 19 -1.155293 2 Si s - 204 -0.998997 13 Si s 166 0.998997 11 Si s - 27 0.609526 2 Si py 46 -0.609526 3 Si py - 185 -0.491289 12 Si s 223 0.491289 14 Si s - - Vector 167 Occ=0.000000D+00 E= 4.894614D-01 Symmetry=a' - MO Center= -5.6D-02, -2.1D-01, -2.8D-13, r^2= 1.4D+01 + 242 -1.215144 15 Si s 147 1.215144 10 Si s + 38 1.155439 3 Si s 19 -1.155439 2 Si s + 204 -0.999032 13 Si s 166 0.999032 11 Si s + 27 0.609523 2 Si py 46 -0.609523 3 Si py + 185 -0.491242 12 Si s 223 0.491242 14 Si s + + Vector 167 Occ=0.000000D+00 E= 4.894600D-01 Symmetry=a' + MO Center= -5.6D-02, -2.1D-01, 4.4D-14, r^2= 1.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -0.879430 3 Si s 19 -0.879430 2 Si s - 223 0.644870 14 Si s 185 0.644870 12 Si s - 218 0.437149 13 Si dyz 180 -0.437149 11 Si dyz - 46 -0.400637 3 Si py 27 -0.400637 2 Si py - 121 -0.373574 8 O py 91 -0.373574 6 O py - - Vector 168 Occ=0.000000D+00 E= 5.023023D-01 Symmetry=a" - MO Center= -1.5D-01, 2.0D-01, 2.1D-13, r^2= 9.5D+00 + 19 0.879401 2 Si s 38 0.879401 3 Si s + 223 -0.644862 14 Si s 185 -0.644862 12 Si s + 180 0.437165 11 Si dyz 218 -0.437165 13 Si dyz + 46 0.400643 3 Si py 27 0.400643 2 Si py + 91 0.373569 6 O py 121 0.373569 8 O py + + Vector 168 Occ=0.000000D+00 E= 5.023037D-01 Symmetry=a" + MO Center= -1.5D-01, 2.0D-01, -2.7D-14, r^2= 9.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -1.873788 2 Si s 38 1.873788 3 Si s - 185 0.981566 12 Si s 223 -0.981566 14 Si s - 47 0.506667 3 Si pz 28 0.506667 2 Si pz - 31 0.438383 2 Si dxz 50 0.438383 3 Si dxz - 9 0.429886 1 O pz 92 -0.355697 6 O pz - + 19 1.873860 2 Si s 38 -1.873860 3 Si s + 185 -0.981583 12 Si s 223 0.981583 14 Si s + 47 -0.506701 3 Si pz 28 -0.506701 2 Si pz + 50 -0.438402 3 Si dxz 31 -0.438402 2 Si dxz + 9 -0.429915 1 O pz 122 0.355693 8 O pz + center of mass -------------- @@ -2592,36 +2610,30 @@ task dft moments of inertia (a.u.) ------------------ - 10211.947106327352 -0.000000000220 0.000000000000 - -0.000000000220 10986.893236464941 0.000000000000 - 0.000000000000 0.000000000000 5835.541935203853 - + 10211.947106327363 -0.000000000220 0.000000000000 + -0.000000000220 10986.893236464955 0.000000000000 + 0.000000000000 0.000000000000 5835.541935203861 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -93.000000 -93.000000 186.000000 - - 1 1 0 0 -0.011326 -0.005663 -0.005663 0.000000 - 1 0 1 0 0.630318 0.315159 0.315159 0.000000 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -110.630431 -982.833821 -982.833821 1855.037211 - 2 1 1 0 -0.099146 0.303832 0.303832 -0.706811 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -113.858937 -765.244866 -765.244866 1416.630794 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -108.420766 -2151.109305 -2151.109305 4193.797844 - - Task times cpu: 99.0s wall: 101.7s - - - NWChem Input Module - ------------------- - - + 1 1 0 0 -0.011220 -0.005610 -0.005610 0.000000 + 1 0 1 0 0.629931 0.314965 0.314965 0.000000 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -110.629612 -982.833412 -982.833412 1855.037211 + 2 1 1 0 -0.099812 0.303499 0.303499 -0.706811 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -113.857058 -765.243926 -765.243926 1416.630794 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -108.422382 -2151.110113 -2151.110113 4193.797844 + + + Task times cpu: 62.9s wall: 63.5s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -2632,11 +2644,11 @@ task dft ------------------------------ create destroy get put acc scatter gather read&inc -calls: 183 183 8.23e+04 5.68e+04 7.15e+04 0 0 0 -bytes total: 2.13e+08 3.86e+07 1.48e+08 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 1.49e+08 1.28e+07 1.06e+08 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 10079400 bytes - +calls: 253 253 1.75e+05 5.16e+04 9.97e+04 0 0 2.77e+04 +number of processes/call 1.09e+00 1.04e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 3.84e+08 8.12e+07 1.28e+08 0.00e+00 0.00e+00 2.21e+05 +bytes remote: 2.36e+08 3.11e+07 8.91e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 12993592 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -2645,58 +2657,47 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 27 47 + maximum number of blocks 29 52 current total bytes 0 0 - maximum total bytes 2865328 60537256 - maximum total K-bytes 2866 60538 - maximum total M-bytes 3 61 + maximum total bytes 5322136 60103312 + maximum total K-bytes 5323 60104 + maximum total M-bytes 6 61 + + + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.0.1" (2001), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - R. J. Harrison, J. A. Nichols, T. P. Straatsma, M. Dupuis, E. J. Bylaska, - G. I. Fann, T. L. Windus, E. Apra, J. Anchell, D. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, B. de Jong, M. Deegan, K. Dyall, D. Elwood, - H. Fruchtl, E. Glendenning, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, - R. Kendall, R. Kobayashi, R, Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - J. Nieplocha, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, - J. van Lenthe, K. Wolinski, A. Wong, and Z. Zhang, - NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.0.1" (2001), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - REFERENCES - ---------- - - Where appropriate, please cite the following reference(s) - when publishing results obtained with NWChem: - - - 1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison, - R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, - H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha, - "Parallel Computational Chemistry Made Easier: The Development of NWChem," - Int. J. Quantum Chem. Symposium 29, 475-483 (1995). - - - - Total times cpu: 104.3s wall: 108.3s + Total times cpu: 63.0s wall: 63.6s diff --git a/QA/tests/dft_x/dft_x.nw b/QA/tests/dft_x/dft_x.nw index 4fdca4f08d..074e9ccef7 100644 --- a/QA/tests/dft_x/dft_x.nw +++ b/QA/tests/dft_x/dft_x.nw @@ -1,3 +1,4 @@ +echo start bett geometry diff --git a/QA/tests/dft_x/dft_x.out b/QA/tests/dft_x/dft_x.out index 93c1865e83..7112377a4c 100644 --- a/QA/tests/dft_x/dft_x.out +++ b/QA/tests/dft_x/dft_x.out @@ -1,90 +1,102 @@ -ARMCI configured for 2 cluster nodes. Network protocol is 'Mellanox VAPI'. argument 1 = dft_x.nw + + + +============================== echo of input deck ============================== +echo +start bett + +geometry +zmat + C + O 1 AB + H 1 AH3 2 H3AB + H 2 BH9 1 H9BA 3 180. 0 + X 1 1. 2 BAH12 3 180. 0 + H 1 AH1 5 H1AH2 2 90. 0 + H 1 AH1 5 H1AH2 2 -90. 0 + variables + AB 1.42294 + AH1 1.096734 + AH3 1.089541 + BH9 0.97 + H1AH2 54.401488 + BAH12 130.662232 + H3AB 106.27799 + H9BA 107.3899 +end +end + +basis + C library 6-31G* + H library 6-31G* + O library 6-31G* +end + +title "Test with OLYP" +dft + xc optx lyp +end +task dft optimize + +title "Test with B3LYP" +dft + xc b3lyp +end +task dft optimize + +================================================================================ + + - - - Northwest Computational Chemistry Package (NWChem) 4.7 + + + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, - 1999, 2000, 2001, 2002, 2003, 2004 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = compute-0-6.local - program = /home/edo/nwchem/bin/LINUX64/nwchem - date = Tue Oct 11 14:55:53 2005 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:33:22 2010 - compiled = Tue Oct 11 14:45:05 PDT 2005 - source = /home/edo/nwchem + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = dft_x.nw prefix = bett. - data base = bett.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/bett.db status = startup - nproc = 4 + nproc = 4 time left = -1s @@ -92,43 +104,39 @@ ARMCI configured for 2 cluster nodes. Network protocol is 'Mellanox VAPI'. Memory information ------------------ - heap = 13107201 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428802 doubles = 400.0 Mbytes - verify = yes - hardfail = no + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = - 0 scratch = /state/partition2 - - - - + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) CS symmetry detected - ------ - auto-z - ------ - - + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.01105038 0.66596653 0.00000000 @@ -137,14 +145,14 @@ ARMCI configured for 2 cluster nodes. Network protocol is 'Mellanox VAPI'. 4 H 1.0000 -0.82041411 -1.09453450 0.00000000 5 H 1.0000 -0.49506047 1.05509411 -0.89177183 6 H 1.0000 -0.49506047 1.05509411 0.89177183 - + Atomic Mass ----------- - + C 12.000000 O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 40.2078492238 @@ -153,45 +161,20 @@ ARMCI configured for 2 cluster nodes. Network protocol is 'Mellanox VAPI'. X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value - ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.42294 - 2 Stretch 1 3 1.08954 - 3 Stretch 1 5 1.09673 - 4 Stretch 1 6 1.09673 - 5 Stretch 2 4 0.97000 - 6 Bend 1 2 4 107.38990 - 7 Bend 2 1 3 106.27799 - 8 Bend 2 1 5 112.29013 - 9 Bend 2 1 6 112.29013 - 10 Bend 3 1 5 108.51450 - 11 Bend 3 1 6 108.51450 - 12 Bend 5 1 6 108.80298 - 13 Torsion 3 1 2 4 180.00000 - 14 Torsion 4 2 1 5 -61.49588 - 15 Torsion 4 2 1 6 61.49588 - - XYZ format geometry ------------------- 6 @@ -202,7 +185,7 @@ ARMCI configured for 2 cluster nodes. Network protocol is 'Mellanox VAPI'. H -0.82041411 -1.09453450 0.00000000 H -0.49506047 1.05509411 -0.89177183 H -0.49506047 1.05509411 0.89177183 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -237,6 +220,9 @@ ARMCI configured for 2 cluster nodes. Network protocol is 'Mellanox VAPI'. + library name resolved from: .nwchemrc + library file name is: + Basis "ao basis" -> "" (cartesian) ----- C (Carbon) @@ -249,21 +235,21 @@ ARMCI configured for 2 cluster nodes. Network protocol is 'Mellanox VAPI'. 1 S 2.92101550E+01 0.232184 1 S 9.28666300E+00 0.467941 1 S 3.16392700E+00 0.362312 - + 2 S 7.86827240E+00 -0.119332 2 S 1.88128850E+00 -0.160854 2 S 5.44249300E-01 1.143456 - + 3 P 7.86827240E+00 0.068999 3 P 1.88128850E+00 0.316424 3 P 5.44249300E-01 0.744308 - + 4 S 1.68714400E-01 1.000000 - + 5 P 1.68714400E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -271,9 +257,9 @@ ARMCI configured for 2 cluster nodes. Network protocol is 'Mellanox VAPI'. 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + O (Oxygen) ---------- Exponent Coefficients @@ -284,21 +270,21 @@ ARMCI configured for 2 cluster nodes. Network protocol is 'Mellanox VAPI'. 1 S 5.29645000E+01 0.232714 1 S 1.68975700E+01 0.470193 1 S 5.79963530E+00 0.358521 - + 2 S 1.55396160E+01 -0.110778 2 S 3.59993360E+00 -0.148026 2 S 1.01376180E+00 1.130767 - + 3 P 1.55396160E+01 0.070874 3 P 3.59993360E+00 0.339753 3 P 1.01376180E+00 0.727159 - + 4 S 2.70005800E-01 1.000000 - + 5 P 2.70005800E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -312,17 +298,17 @@ ARMCI configured for 2 cluster nodes. Network protocol is 'Mellanox VAPI'. Test with OLYP -------------- - - + + NWChem Geometry Optimization ---------------------------- - - - - + + + + Test with OLYP - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -339,35 +325,26 @@ ARMCI configured for 2 cluster nodes. Network protocol is 'Mellanox VAPI'. initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F - source of zmatrix = autoz + source of zmatrix = ------------------- Energy Minimization ------------------- - - Names of Z-matrix variables - 1 2 3 4 5 - 6 7 8 9 10 - 11 12 13 14 15 - - Variables with the same non-blank name are constrained to be equal - - + Using diagonal initial Hessian - Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.01105038 0.66596653 0.00000000 @@ -376,14 +353,14 @@ ARMCI configured for 2 cluster nodes. Network protocol is 'Mellanox VAPI'. 4 H 1.0000 -0.82041411 -1.09453450 0.00000000 5 H 1.0000 -0.49506047 1.05509411 -0.89177183 6 H 1.0000 -0.49506047 1.05509411 0.89177183 - + Atomic Mass ----------- - + C 12.000000 O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 40.2078492238 @@ -392,28 +369,29 @@ ARMCI configured for 2 cluster nodes. Network protocol is 'Mellanox VAPI'. X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - + + NWChem DFT Module ----------------- - - + + Test with OLYP - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -431,17 +409,13 @@ ARMCI configured for 2 cluster nodes. Network protocol is 'Mellanox VAPI'. Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.052 local OPTX Exchange Functional 1.432 non-local Lee-Yang-Parr Correlation Functional 1.000 - WARNING: Sum of local exchange is 1.05151000000000 - Sum of components do not equal unity. - WARNING: Sum of nonlocal exchange is 1.43169000000000 - Sum of components do not equal unity or 0. - + Grid Information ---------------- Grid used for XC integration: medium @@ -455,7 +429,7 @@ ARMCI configured for 2 cluster nodes. Network protocol is 'Mellanox VAPI'. Grid pruning is: on Number of quadrature shells: 233 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -470,7 +444,7 @@ ARMCI configured for 2 cluster nodes. Network protocol is 'Mellanox VAPI'. dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -478,14 +452,13 @@ ARMCI configured for 2 cluster nodes. Network protocol is 'Mellanox VAPI'. CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 1.85D+01 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -114.40753654 - + Non-variational initial energy ------------------------------ @@ -494,121 +467,127 @@ ARMCI configured for 2 cluster nodes. Network protocol is 'Mellanox VAPI'. 2-e energy = 79.251145 HOMO = -0.366960 LUMO = 0.122576 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a' 6 a" 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a" 14 a' 15 a' 16 a" 17 a' 18 a' 19 a" - - Time after variat. SCF: 0.9 - Time prior to 1st pass: 0.9 + + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 #quartets = 1.615D+04 #integrals = 1.565D+05 #direct = 0.0% #cached =100.0% - Integral file = /state/partition2/bett.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/bett.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 62100 + Max. records in memory = 3 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = /state/partition2/bett.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/bett.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 331181 + Max. records in memory = 11 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12773229 - Stack Space remaining (MW): 13.11 13106845 + Heap Space remaining (MW): 16.05 16049999 + Stack Space remaining (MW): 16.38 16383645 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -115.6242378838 -1.56D+02 2.72D-02 4.03D-01 1.5 - d= 0,ls=0.0,diis 2 -115.5913866296 3.29D-02 1.66D-02 7.82D-01 1.8 - d= 0,ls=0.0,diis 3 -115.6653726558 -7.40D-02 2.62D-03 3.38D-02 2.0 - d= 0,ls=0.0,diis 4 -115.6683165262 -2.94D-03 6.43D-04 8.91D-04 2.2 - d= 0,ls=0.0,diis 5 -115.6684013751 -8.48D-05 2.35D-04 1.41D-04 2.5 - d= 0,ls=0.0,diis 6 -115.6684185125 -1.71D-05 3.55D-05 2.76D-06 2.8 - d= 0,ls=0.0,diis 7 -115.6684188685 -3.56D-07 4.62D-06 3.06D-08 3.0 + d= 0,ls=0.0,diis 1 -115.6242379619 -1.56D+02 2.72D-02 4.03D-01 0.3 + d= 0,ls=0.0,diis 2 -115.5913866284 3.29D-02 1.66D-02 7.82D-01 0.4 + d= 0,ls=0.0,diis 3 -115.6653726562 -7.40D-02 2.62D-03 3.38D-02 0.5 + d= 0,ls=0.0,diis 4 -115.6683165262 -2.94D-03 6.43D-04 8.91D-04 0.6 + d= 0,ls=0.0,diis 5 -115.6684013751 -8.48D-05 2.35D-04 1.41D-04 0.7 + d= 0,ls=0.0,diis 6 -115.6684185125 -1.71D-05 3.55D-05 2.76D-06 0.8 + d= 0,ls=0.0,diis 7 -115.6684188685 -3.56D-07 4.62D-06 3.06D-08 0.9 - Total DFT energy = -115.668418868532 - One electron energy = -236.852150188548 - Coulomb energy = 96.448648844908 - Exchange-Corr. energy = -15.472766748697 - Nuclear repulsion energy = 40.207849223805 + Total DFT energy = -115.668418868534 + One electron energy = -236.852150189077 + Coulomb energy = 96.448648845501 + Exchange-Corr. energy = -15.472766748762 + Nuclear repulsion energy = 40.207849223805 - Numeric. integr. density = 17.999998332642 + Numeric. integr. density = 17.999998334315 + + Total iterative time = 0.9s - Total iterative time = 2.1s - DFT Final Molecular Orbital Analysis ------------------------------------ - + + Vector 1 Occ=2.000000D+00 E=-1.877064D+01 Symmetry=a' + MO Center= 8.8D-02, -7.5D-01, 4.9D-20, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.993069 2 O s + Vector 2 Occ=2.000000D+00 E=-9.944840D+00 Symmetry=a' - MO Center= 1.1D-02, 6.7D-01, -5.1D-19, r^2= 2.8D-02 + MO Center= 1.1D-02, 6.7D-01, -3.0D-18, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.993737 1 C s - + Vector 3 Occ=2.000000D+00 E=-9.223002D-01 Symmetry=a' - MO Center= -7.7D-02, -5.7D-01, -2.1D-18, r^2= 5.9D-01 + MO Center= -7.7D-02, -5.7D-01, 7.2D-19, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.453560 2 O s 21 0.413667 2 O s - 16 -0.200772 2 O s - + 17 -0.453560 2 O s 21 -0.413667 2 O s + 16 0.200772 2 O s + Vector 4 Occ=2.000000D+00 E=-6.105676D-01 Symmetry=a' - MO Center= -5.3D-03, 4.7D-01, 5.4D-17, r^2= 1.5D+00 + MO Center= -5.3D-03, 4.7D-01, -1.2D-18, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.357949 1 C s 6 0.329969 1 C s - 1 -0.179009 1 C s 19 0.177730 2 O py - 21 -0.165521 2 O s - + 2 -0.357949 1 C s 6 -0.329969 1 C s + 1 0.179009 1 C s 19 -0.177730 2 O py + 21 0.165521 2 O s + Vector 5 Occ=2.000000D+00 E=-4.441593D-01 Symmetry=a' - MO Center= -1.5D-01, -9.1D-02, 1.1D-16, r^2= 1.5D+00 + MO Center= -1.5D-01, -9.1D-02, 6.5D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.323771 2 O px 19 -0.276923 2 O py 4 0.248053 1 C py 33 0.209355 4 H s 3 -0.202266 1 C px 22 -0.165699 2 O px - + Vector 6 Occ=2.000000D+00 E=-3.766058D-01 Symmetry=a" - MO Center= -1.7D-01, 5.9D-01, -1.4D-15, r^2= 1.4D+00 + MO Center= -1.7D-01, 5.9D-01, -9.9D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.432295 1 C pz 20 0.228208 2 O pz 35 -0.211017 5 H s 37 0.211017 6 H s 9 0.188892 1 C pz 36 -0.163739 5 H s 38 0.163739 6 H s - + Vector 7 Occ=2.000000D+00 E=-3.640576D-01 Symmetry=a' - MO Center= 3.0D-01, 2.9D-01, 2.0D-17, r^2= 1.5D+00 + MO Center= 3.0D-01, 2.9D-01, -4.2D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.336600 1 C px 19 -0.330482 2 O py - 4 0.248368 1 C py 31 0.246935 3 H s - 23 -0.192056 2 O py 32 0.178447 3 H s - 7 0.176498 1 C px - + 3 -0.336600 1 C px 19 0.330482 2 O py + 4 -0.248368 1 C py 31 -0.246935 3 H s + 23 0.192056 2 O py 32 -0.178447 3 H s + 7 -0.176498 1 C px + Vector 8 Occ=2.000000D+00 E=-2.759887D-01 Symmetry=a' - MO Center= 1.5D-01, -2.6D-01, 5.9D-17, r^2= 1.6D+00 + MO Center= 1.5D-01, -2.6D-01, -4.9D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.416215 2 O px 21 0.336589 2 O s @@ -616,27 +595,27 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 -0.232396 2 O py 32 -0.168317 3 H s 31 -0.167846 3 H s 23 -0.166517 2 O py 33 -0.156442 4 H s - + Vector 9 Occ=2.000000D+00 E=-2.047042D-01 Symmetry=a" - MO Center= -1.1D-02, -4.3D-01, -3.5D-17, r^2= 1.3D+00 + MO Center= -1.1D-02, -4.3D-01, 6.3D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -0.605555 2 O pz 24 -0.468591 2 O pz - 38 0.190307 6 H s 36 -0.190307 5 H s - 5 0.154836 1 C pz - + 20 0.605555 2 O pz 24 0.468591 2 O pz + 38 -0.190307 6 H s 36 0.190307 5 H s + 5 -0.154836 1 C pz + Vector 10 Occ=0.000000D+00 E= 5.009509D-02 Symmetry=a' - MO Center= -8.0D-01, -6.9D-01, -3.2D-16, r^2= 2.5D+00 + MO Center= -8.0D-01, -6.9D-01, 6.7D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -1.256336 4 H s 21 1.120147 2 O s 6 0.554374 1 C s 8 0.505631 1 C py - 22 -0.472343 2 O px 36 -0.410856 5 H s - 38 -0.410856 6 H s 18 -0.274374 2 O px + 22 -0.472343 2 O px 38 -0.410856 6 H s + 36 -0.410856 5 H s 18 -0.274374 2 O px 32 -0.239167 3 H s 4 0.206011 1 C py - + Vector 11 Occ=0.000000D+00 E= 1.098674D-01 Symmetry=a' - MO Center= -5.3D-02, 9.6D-01, 7.2D-16, r^2= 3.7D+00 + MO Center= -5.3D-02, 9.6D-01, 1.1D-15, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 -2.435904 1 C s 38 1.100471 6 H s @@ -644,37 +623,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 0.655754 2 O s 34 -0.443480 4 H s 23 0.220173 2 O py 2 -0.216328 1 C s 8 -0.197344 1 C py 22 -0.184089 2 O px - + Vector 12 Occ=0.000000D+00 E= 1.437699D-01 Symmetry=a' - MO Center= 4.0D-01, 8.4D-01, -1.1D-16, r^2= 2.8D+00 + MO Center= 4.0D-01, 8.4D-01, 2.0D-17, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -1.667340 3 H s 7 1.171646 1 C px - 36 0.667706 5 H s 38 0.667706 6 H s - 8 0.544009 1 C py 3 0.401377 1 C px - 34 0.354498 4 H s 23 0.329755 2 O py - 21 0.211156 2 O s 19 0.198373 2 O py - + 32 1.667340 3 H s 7 -1.171646 1 C px + 36 -0.667706 5 H s 38 -0.667706 6 H s + 8 -0.544009 1 C py 3 -0.401377 1 C px + 34 -0.354498 4 H s 23 -0.329755 2 O py + 21 -0.211156 2 O s 19 -0.198373 2 O py + Vector 13 Occ=0.000000D+00 E= 1.542128D-01 Symmetry=a" - MO Center= -4.6D-01, 1.0D+00, 1.4D-15, r^2= 2.8D+00 + MO Center= -4.6D-01, 1.0D+00, -1.6D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.509617 6 H s 36 -1.509617 5 H s + 36 -1.509617 5 H s 38 1.509617 6 H s 9 -1.311767 1 C pz 5 -0.469224 1 C pz 24 0.237080 2 O pz - + Vector 14 Occ=0.000000D+00 E= 1.740842D-01 Symmetry=a' - MO Center= -1.2D-02, 3.1D-01, -2.8D-17, r^2= 2.7D+00 + MO Center= -1.2D-02, 3.1D-01, 2.8D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.168061 1 C py 34 0.797707 4 H s 23 0.756807 2 O py 32 0.679593 3 H s 7 -0.665308 1 C px 6 -0.615369 1 C s - 21 0.583298 2 O s 38 -0.528313 6 H s - 36 -0.528313 5 H s 19 0.372055 2 O py - + 21 0.583298 2 O s 36 -0.528313 5 H s + 38 -0.528313 6 H s 19 0.372055 2 O py + Vector 15 Occ=0.000000D+00 E= 5.063724D-01 Symmetry=a' - MO Center= 7.2D-02, 6.6D-01, -2.2D-16, r^2= 1.9D+00 + MO Center= 7.2D-02, 6.6D-01, 5.3D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.506336 1 C py 4 -0.915013 1 C py @@ -682,47 +661,47 @@ File balance: exchanges= 0 moved= 0 time= 0.0 2 0.364835 1 C s 7 -0.311755 1 C px 23 0.287626 2 O py 19 -0.283876 2 O py 34 0.274078 4 H s 17 -0.163250 2 O s - + Vector 16 Occ=0.000000D+00 E= 5.503618D-01 Symmetry=a' - MO Center= -2.6D-01, 5.8D-01, 2.6D-15, r^2= 2.1D+00 + MO Center= -2.6D-01, 5.8D-01, -2.8D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -1.630607 1 C px 3 0.717630 1 C px 31 0.494256 3 H s 32 0.397798 3 H s 8 -0.345423 1 C py 4 0.235593 1 C py - 21 -0.221092 2 O s 35 -0.199812 5 H s - 37 -0.199812 6 H s 22 0.179567 2 O px - + 21 -0.221092 2 O s 37 -0.199812 6 H s + 35 -0.199812 5 H s 22 0.179567 2 O px + Vector 17 Occ=0.000000D+00 E= 5.607052D-01 Symmetry=a" - MO Center= 2.4D-01, 5.7D-01, -2.3D-15, r^2= 2.0D+00 + MO Center= 2.4D-01, 5.7D-01, 2.6D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.692799 1 C pz 5 -0.716137 1 C pz - 37 -0.410725 6 H s 35 0.410725 5 H s + 35 0.410725 5 H s 37 -0.410725 6 H s 38 -0.371032 6 H s 36 0.371032 5 H s 20 -0.236808 2 O pz 12 0.195537 1 C dxz 24 -0.153600 2 O pz - + Vector 18 Occ=0.000000D+00 E= 7.367704D-01 Symmetry=a' - MO Center= -3.1D-01, -4.9D-01, -9.0D-17, r^2= 2.4D+00 + MO Center= -3.1D-01, -4.9D-01, -9.2D-16, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.966001 1 C px 33 0.927389 4 H s 32 0.911400 3 H s 34 -0.752353 4 H s - 38 -0.495940 6 H s 36 -0.495940 5 H s + 36 -0.495940 5 H s 38 -0.495940 6 H s 3 0.452144 1 C px 18 0.347115 2 O px 23 0.335457 2 O py 35 0.304403 5 H s - + Vector 19 Occ=0.000000D+00 E= 8.073668D-01 Symmetry=a" - MO Center= -3.6D-01, 9.1D-01, -2.4D-15, r^2= 2.1D+00 + MO Center= -3.6D-01, 9.1D-01, -3.2D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.496385 1 C pz 36 -1.492520 5 H s - 38 1.492520 6 H s 5 0.845526 1 C pz - 35 0.666362 5 H s 37 -0.666362 6 H s - 24 0.317459 2 O pz 14 -0.241169 1 C dyz - 12 0.223991 1 C dxz 20 -0.206762 2 O pz - + 9 1.496385 1 C pz 36 1.492520 5 H s + 38 -1.492520 6 H s 5 -0.845526 1 C pz + 35 -0.666362 5 H s 37 0.666362 6 H s + 24 -0.317459 2 O pz 14 0.241169 1 C dyz + 12 -0.223991 1 C dxz 20 0.206762 2 O pz + center of mass -------------- @@ -733,37 +712,37 @@ File balance: exchanges= 0 moved= 0 time= 0.0 72.947473891966 0.000000000000 0.000000000000 0.000000000000 14.178747257052 0.000000000000 0.000000000000 0.000000000000 75.677676318936 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 - + 1 1 0 0 -0.559775 -0.279888 -0.279888 0.000000 1 0 1 0 0.300152 0.150076 0.150076 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - + 2 2 0 0 -8.715648 -8.474080 -8.474080 8.232512 2 1 1 0 1.572941 0.014311 0.014311 1.544320 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -9.468088 -25.625231 -25.625231 41.782373 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -10.044322 -7.862075 -7.862075 5.679828 - - Parallel integral file used 5 records with 0 large values - - + Parallel integral file used 4 records with 0 large values + + + NWChem DFT Gradient Module -------------------------- - - + + Test with OLYP - - + + charge = 0.00 wavefunction = closed shell @@ -781,54 +760,30 @@ File balance: exchanges= 0 moved= 0 time= 0.0 4 H -1.550358 -2.068370 0.000000 0.001681 -0.000702 0.000000 5 H -0.935529 1.993839 -1.685204 0.002351 -0.003548 0.004330 6 H -0.935529 1.993839 1.685204 0.002351 -0.003548 -0.004330 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.46 | + | CPU | 0.00 | 0.23 | ---------------------------------------- - | WALL | 0.00 | 0.46 | + | WALL | 0.00 | 0.23 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -115.66841887 0.0D+00 0.00586 0.00261 0.00000 0.00000 4.1 +@ 0 -115.66841887 0.0D+00 0.00957 0.00341 0.00000 0.00000 1.5 ok ok - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.42294 0.00007 - 2 Stretch 1 3 1.08954 -0.00520 - 3 Stretch 1 5 1.09673 -0.00586 - 4 Stretch 1 6 1.09673 -0.00586 - 5 Stretch 2 4 0.97000 -0.00133 - 6 Bend 1 2 4 107.38990 0.00121 - 7 Bend 2 1 3 106.27799 -0.00002 - 8 Bend 2 1 5 112.29013 -0.00098 - 9 Bend 2 1 6 112.29013 -0.00098 - 10 Bend 3 1 5 108.51450 0.00065 - 11 Bend 3 1 6 108.51450 0.00065 - 12 Bend 5 1 6 108.80298 0.00077 - 13 Torsion 3 1 2 4 180.00000 0.00000 - 14 Torsion 4 2 1 5 -61.49588 0.00023 - 15 Torsion 4 2 1 6 61.49588 -0.00023 - NWChem DFT Module ----------------- - - + + Test with OLYP - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -846,17 +801,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.052 local OPTX Exchange Functional 1.432 non-local Lee-Yang-Parr Correlation Functional 1.000 - WARNING: Sum of local exchange is 1.05151000000000 - Sum of components do not equal unity. - WARNING: Sum of nonlocal exchange is 1.43169000000000 - Sum of components do not equal unity or 0. - + Grid Information ---------------- Grid used for XC integration: medium @@ -870,7 +821,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 233 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -885,7 +836,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -893,407 +844,338 @@ File balance: exchanges= 0 moved= 0 time= 0.0 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 1.85D+01 Loading old vectors from job with title : Test with OLYP - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a' 6 a" 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" - - Time after variat. SCF: 4.2 - Time prior to 1st pass: 4.2 - #quartets = 1.615D+04 #integrals = 1.565D+05 #direct = 0.0% #cached =100.0% + Time after variat. SCF: 1.4 + Time prior to 1st pass: 1.4 + + #quartets = 1.615D+04 #integrals = 1.566D+05 #direct = 0.0% #cached =100.0% - Integral file = /state/partition2/bett.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/bett.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 62100 + Max. records in memory = 3 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = /state/partition2/bett.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/bett.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 331181 + Max. records in memory = 11 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12773229 - Stack Space remaining (MW): 13.11 13106845 + Heap Space remaining (MW): 16.05 16049999 + Stack Space remaining (MW): 16.38 16383645 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -115.6685702633 -1.56D+02 6.10D-04 2.77D-04 4.6 - d= 0,ls=0.0,diis 2 -115.6685918914 -2.16D-05 3.20D-04 2.31D-04 4.7 - d= 0,ls=0.0,diis 3 -115.6686181765 -2.63D-05 8.95D-05 2.71D-05 4.9 - d= 0,ls=0.0,diis 4 -115.6686209034 -2.73D-06 3.41D-05 3.32D-06 5.1 - d= 0,ls=0.0,diis 5 -115.6686212214 -3.18D-07 5.27D-06 1.08D-07 5.2 + d= 0,ls=0.0,diis 1 -115.6684852934 -1.56D+02 8.58D-04 5.26D-04 1.6 + d= 0,ls=0.0,diis 2 -115.6685611517 -7.59D-05 4.07D-04 2.59D-04 1.7 + d= 0,ls=0.0,diis 3 -115.6685851133 -2.40D-05 1.38D-04 8.16D-05 1.8 + d= 0,ls=0.0,diis 4 -115.6685941154 -9.00D-06 4.38D-05 3.88D-06 1.9 + d= 0,ls=0.0,diis 5 -115.6685944733 -3.58D-07 1.01D-05 4.25D-07 2.0 + d= 0,ls=0.0,diis 6 -115.6685945123 -3.90D-08 1.59D-06 5.38D-09 2.2 - Total DFT energy = -115.668621221422 - One electron energy = -236.634472432841 - Coulomb energy = 96.328929050615 - Exchange-Corr. energy = -15.461985399824 - Nuclear repulsion energy = 40.098907560628 + Total DFT energy = -115.668594512259 + One electron energy = -236.857276465277 + Coulomb energy = 96.438668898345 + Exchange-Corr. energy = -15.464212500960 + Nuclear repulsion energy = 40.214225555633 - Numeric. integr. density = 17.999997709875 + Numeric. integr. density = 17.999997885983 + + Total iterative time = 0.8s - Total iterative time = 1.0s - DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 2 Occ=2.000000D+00 E=-9.947606D+00 Symmetry=a' - MO Center= 9.6D-03, 6.6D-01, 6.1D-18, r^2= 2.8D-02 + + Vector 1 Occ=2.000000D+00 E=-1.877304D+01 Symmetry=a' + MO Center= 9.2D-02, -7.6D-01, -8.6D-20, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.993753 1 C s - - Vector 3 Occ=2.000000D+00 E=-9.233281D-01 Symmetry=a' - MO Center= -7.4D-02, -5.7D-01, -9.6D-18, r^2= 5.9D-01 + 16 -0.993069 2 O s + + Vector 2 Occ=2.000000D+00 E=-9.947139D+00 Symmetry=a' + MO Center= 9.4D-03, 6.6D-01, 1.8D-18, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.453977 2 O s 21 -0.413756 2 O s - 16 0.200845 2 O s - - Vector 4 Occ=2.000000D+00 E=-6.086561D-01 Symmetry=a' - MO Center= -4.4D-03, 4.7D-01, 1.4D-16, r^2= 1.5D+00 + 1 -0.993749 1 C s + + Vector 3 Occ=2.000000D+00 E=-9.256593D-01 Symmetry=a' + MO Center= -7.3D-02, -5.6D-01, -8.4D-19, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.357584 1 C s 6 -0.333793 1 C s - 1 0.178886 1 C s 19 -0.178759 2 O py - 21 0.166013 2 O s - - Vector 5 Occ=2.000000D+00 E=-4.441859D-01 Symmetry=a' - MO Center= -1.5D-01, -9.8D-02, 3.3D-17, r^2= 1.5D+00 + 17 -0.453514 2 O s 21 -0.412578 2 O s + 16 0.200666 2 O s + + Vector 4 Occ=2.000000D+00 E=-6.081163D-01 Symmetry=a' + MO Center= -5.9D-03, 4.5D-01, -6.8D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.325290 2 O px 19 0.276232 2 O py - 4 -0.247040 1 C py 33 -0.209786 4 H s - 3 0.201021 1 C px 22 0.166852 2 O px - - Vector 6 Occ=2.000000D+00 E=-3.748332D-01 Symmetry=a" - MO Center= -1.7D-01, 5.8D-01, -4.3D-16, r^2= 1.4D+00 + 2 -0.356334 1 C s 6 -0.332732 1 C s + 19 -0.182162 2 O py 1 0.178262 1 C s + 21 0.168152 2 O s + + Vector 5 Occ=2.000000D+00 E=-4.457256D-01 Symmetry=a' + MO Center= -1.5D-01, -9.3D-02, 1.5D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.430311 1 C pz 20 -0.232152 2 O pz - 35 0.209549 5 H s 37 -0.209549 6 H s - 9 -0.190586 1 C pz 38 -0.163861 6 H s - 36 0.163861 5 H s - - Vector 7 Occ=2.000000D+00 E=-3.629642D-01 Symmetry=a' - MO Center= 3.0D-01, 2.6D-01, 2.8D-17, r^2= 1.5D+00 + 18 0.323688 2 O px 19 0.278019 2 O py + 4 -0.250281 1 C py 33 -0.209610 4 H s + 3 0.198638 1 C px 22 0.166193 2 O px + + Vector 6 Occ=2.000000D+00 E=-3.753700D-01 Symmetry=a" + MO Center= -1.6D-01, 5.7D-01, 1.8D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.335359 2 O py 3 -0.330035 1 C px - 4 -0.251698 1 C py 31 -0.243046 3 H s - 23 0.195757 2 O py 32 -0.176663 3 H s - 7 -0.176030 1 C px - - Vector 8 Occ=2.000000D+00 E=-2.773952D-01 Symmetry=a' - MO Center= 1.6D-01, -2.3D-01, -1.1D-16, r^2= 1.7D+00 + 5 -0.429408 1 C pz 20 -0.237115 2 O pz + 37 -0.208103 6 H s 35 0.208103 5 H s + 9 -0.190096 1 C pz 38 -0.162345 6 H s + 36 0.162345 5 H s + + Vector 7 Occ=2.000000D+00 E=-3.636642D-01 Symmetry=a' + MO Center= 3.0D-01, 2.5D-01, 3.4D-18, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.411955 2 O px 21 0.333799 2 O s - 22 0.272117 2 O px 3 -0.252356 1 C px - 19 -0.225144 2 O py 31 -0.173023 3 H s - 32 -0.172778 3 H s 23 -0.161267 2 O py - 33 -0.157536 4 H s - - Vector 9 Occ=2.000000D+00 E=-2.057935D-01 Symmetry=a" - MO Center= -1.1D-02, -4.2D-01, 2.5D-16, r^2= 1.3D+00 + 19 0.335285 2 O py 3 -0.328192 1 C px + 4 -0.251710 1 C py 31 -0.241080 3 H s + 23 0.195528 2 O py 7 -0.175927 1 C px + 32 -0.174962 3 H s + + Vector 8 Occ=2.000000D+00 E=-2.764162D-01 Symmetry=a' + MO Center= 1.6D-01, -2.1D-01, 1.5D-16, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -0.604010 2 O pz 24 -0.466529 2 O pz - 38 0.193250 6 H s 36 -0.193250 5 H s - 5 0.155321 1 C pz - - Vector 10 Occ=0.000000D+00 E= 4.946510D-02 Symmetry=a' - MO Center= -8.1D-01, -7.0D-01, -4.2D-17, r^2= 2.5D+00 + 18 0.410701 2 O px 21 0.331316 2 O s + 22 0.272046 2 O px 3 -0.256052 1 C px + 19 -0.221167 2 O py 32 -0.177070 3 H s + 31 -0.176663 3 H s 23 -0.158951 2 O py + 33 -0.157778 4 H s + + Vector 9 Occ=2.000000D+00 E=-2.058363D-01 Symmetry=a" + MO Center= -1.5D-02, -4.0D-01, 1.0D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.256942 4 H s 21 1.114906 2 O s - 6 0.548938 1 C s 8 0.503282 1 C py - 22 -0.475066 2 O px 36 -0.406112 5 H s - 38 -0.406112 6 H s 18 -0.276798 2 O px - 32 -0.242039 3 H s 4 0.203533 1 C py - - Vector 11 Occ=0.000000D+00 E= 1.075183D-01 Symmetry=a' - MO Center= -8.0D-02, 9.6D-01, 5.6D-15, r^2= 3.7D+00 + 20 -0.602108 2 O pz 24 -0.465341 2 O pz + 38 0.196195 6 H s 36 -0.196195 5 H s + 5 0.157737 1 C pz + + Vector 10 Occ=0.000000D+00 E= 4.889282D-02 Symmetry=a' + MO Center= -8.2D-01, -7.2D-01, -7.5D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.395888 1 C s 38 -1.096776 6 H s - 36 -1.096776 5 H s 32 -1.055008 3 H s - 21 -0.650139 2 O s 34 0.435834 4 H s - 23 -0.225078 2 O py 2 0.219026 1 C s - 8 0.194883 1 C py 22 0.186398 2 O px - - Vector 12 Occ=0.000000D+00 E= 1.410239D-01 Symmetry=a' - MO Center= 4.3D-01, 8.4D-01, 8.3D-17, r^2= 2.8D+00 + 34 1.265048 4 H s 21 -1.111436 2 O s + 6 -0.542816 1 C s 8 -0.490932 1 C py + 22 0.476919 2 O px 38 0.403848 6 H s + 36 0.403848 5 H s 18 0.278930 2 O px + 32 0.227333 3 H s 4 -0.197009 1 C py + + Vector 11 Occ=0.000000D+00 E= 1.079055D-01 Symmetry=a' + MO Center= -5.0D-02, 9.6D-01, 1.2D-14, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 1.670106 3 H s 7 -1.161631 1 C px - 38 -0.636254 6 H s 36 -0.636254 5 H s - 8 -0.527851 1 C py 3 -0.406163 1 C px - 34 -0.356009 4 H s 23 -0.312132 2 O py - 19 -0.191864 2 O py 21 -0.182707 2 O s - - Vector 13 Occ=0.000000D+00 E= 1.519265D-01 Symmetry=a" - MO Center= -4.5D-01, 1.0D+00, -5.2D-15, r^2= 2.7D+00 + 6 2.388356 1 C s 32 -1.092981 3 H s + 38 -1.087793 6 H s 36 -1.087793 5 H s + 21 -0.635720 2 O s 34 0.450599 4 H s + 8 0.230227 1 C py 2 0.215947 1 C s + 23 -0.205088 2 O py 22 0.186298 2 O px + + Vector 12 Occ=0.000000D+00 E= 1.413828D-01 Symmetry=a' + MO Center= 4.1D-01, 8.7D-01, -6.9D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.481057 5 H s 38 -1.481057 6 H s - 9 1.290554 1 C pz 5 0.473279 1 C pz - 24 -0.238922 2 O pz - - Vector 14 Occ=0.000000D+00 E= 1.738878D-01 Symmetry=a' - MO Center= -1.4D-02, 3.0D-01, 4.3D-16, r^2= 2.6D+00 + 32 1.653575 3 H s 7 -1.177984 1 C px + 36 -0.682204 5 H s 38 -0.682204 6 H s + 8 -0.495199 1 C py 3 -0.413015 1 C px + 34 -0.299277 4 H s 23 -0.294780 2 O py + 21 -0.206306 2 O s 19 -0.179798 2 O py + + Vector 13 Occ=0.000000D+00 E= 1.526374D-01 Symmetry=a" + MO Center= -4.5D-01, 1.0D+00, -5.6D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.181847 1 C py 34 0.790828 4 H s - 23 0.761612 2 O py 7 -0.644855 1 C px - 32 0.644081 3 H s 6 -0.617573 1 C s - 21 0.599310 2 O s 38 -0.519947 6 H s - 36 -0.519947 5 H s 19 0.375447 2 O py - - Vector 15 Occ=0.000000D+00 E= 5.059458D-01 Symmetry=a' - MO Center= 7.2D-02, 6.5D-01, -3.9D-16, r^2= 1.9D+00 + 36 -1.481809 5 H s 38 1.481809 6 H s + 9 -1.291877 1 C pz 5 -0.474073 1 C pz + 24 0.243211 2 O pz + + Vector 14 Occ=0.000000D+00 E= 1.770445D-01 Symmetry=a' + MO Center= -1.2D-02, 3.0D-01, 1.1D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.516519 1 C py 4 -0.912404 1 C py - 21 0.877703 2 O s 6 -0.553451 1 C s - 2 0.369535 1 C s 7 -0.307208 1 C px - 23 0.292940 2 O py 34 0.287866 4 H s - 19 -0.282219 2 O py 17 -0.162234 2 O s - - Vector 16 Occ=0.000000D+00 E= 5.529442D-01 Symmetry=a' - MO Center= -2.6D-01, 5.8D-01, 1.2D-15, r^2= 2.1D+00 + 8 1.227549 1 C py 23 0.785880 2 O py + 34 0.784287 4 H s 6 -0.679928 1 C s + 21 0.661771 2 O s 7 -0.605666 1 C px + 32 0.596142 3 H s 36 -0.482809 5 H s + 38 -0.482809 6 H s 19 0.380481 2 O py + + Vector 15 Occ=0.000000D+00 E= 5.081856D-01 Symmetry=a' + MO Center= 7.4D-02, 6.2D-01, -4.7D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.623730 1 C px 3 -0.724687 1 C px - 31 -0.492414 3 H s 32 -0.389689 3 H s - 8 0.344112 1 C py 4 -0.237249 1 C py - 21 0.219208 2 O s 35 0.199098 5 H s - 37 0.199098 6 H s 17 -0.182090 2 O s - - Vector 17 Occ=0.000000D+00 E= 5.631271D-01 Symmetry=a" - MO Center= 2.3D-01, 5.6D-01, -3.9D-16, r^2= 2.0D+00 + 8 1.500888 1 C py 4 -0.913419 1 C py + 21 0.869595 2 O s 6 -0.551412 1 C s + 2 0.375751 1 C s 7 -0.317523 1 C px + 19 -0.288120 2 O py 34 0.284170 4 H s + 23 0.278292 2 O py 17 -0.162755 2 O s + + Vector 16 Occ=0.000000D+00 E= 5.538088D-01 Symmetry=a' + MO Center= -2.7D-01, 5.7D-01, 1.7D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.675313 1 C pz 5 -0.721172 1 C pz - 37 -0.410624 6 H s 35 0.410624 5 H s - 38 -0.355656 6 H s 36 0.355656 5 H s - 20 -0.242030 2 O pz 12 0.194760 1 C dxz - - Vector 18 Occ=0.000000D+00 E= 7.340669D-01 Symmetry=a' - MO Center= -3.1D-01, -4.7D-01, -9.4D-16, r^2= 2.4D+00 + 7 -1.620717 1 C px 3 0.724947 1 C px + 31 0.490547 3 H s 32 0.386676 3 H s + 8 -0.356998 1 C py 4 0.246071 1 C py + 21 -0.229276 2 O s 37 -0.199082 6 H s + 35 -0.199082 5 H s 17 0.183790 2 O s + + Vector 17 Occ=0.000000D+00 E= 5.637340D-01 Symmetry=a" + MO Center= 2.3D-01, 5.6D-01, 1.1D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.970310 1 C px 33 -0.919637 4 H s - 32 -0.915177 3 H s 34 0.753310 4 H s - 36 0.511520 5 H s 38 0.511520 6 H s - 3 -0.456260 1 C px 18 -0.340442 2 O px - 23 -0.328993 2 O py 35 -0.310978 5 H s - - Vector 19 Occ=0.000000D+00 E= 8.011305D-01 Symmetry=a" - MO Center= -3.7D-01, 9.2D-01, 9.4D-16, r^2= 2.2D+00 + 9 -1.683710 1 C pz 5 0.722566 1 C pz + 35 -0.409409 5 H s 37 0.409409 6 H s + 36 -0.362189 5 H s 38 0.362189 6 H s + 20 0.241889 2 O pz 12 -0.194285 1 C dxz + 24 0.150060 2 O pz + + Vector 18 Occ=0.000000D+00 E= 7.315399D-01 Symmetry=a' + MO Center= -3.1D-01, -4.8D-01, -1.2D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -1.487901 6 H s 36 1.487901 5 H s - 9 1.486254 1 C pz 5 -0.838002 1 C pz - 37 0.668168 6 H s 35 -0.668168 5 H s - 24 -0.309072 2 O pz 14 0.241505 1 C dyz - 12 -0.220212 1 C dxz 20 0.197530 2 O pz - + 7 0.969375 1 C px 33 -0.921108 4 H s + 32 -0.919130 3 H s 34 0.766368 4 H s + 36 0.503484 5 H s 38 0.503484 6 H s + 3 -0.453175 1 C px 18 -0.342099 2 O px + 23 -0.327373 2 O py 35 -0.303408 5 H s + + Vector 19 Occ=0.000000D+00 E= 8.010957D-01 Symmetry=a" + MO Center= -3.7D-01, 9.2D-01, -1.6D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.487466 5 H s 38 -1.487466 6 H s + 9 1.481505 1 C pz 5 -0.835015 1 C pz + 37 0.669566 6 H s 35 -0.669566 5 H s + 24 -0.306033 2 O pz 14 0.242125 1 C dyz + 12 -0.220379 1 C dxz 20 0.196487 2 O pz + center of mass -------------- - x = 0.04779891 y = -0.12853757 z = 0.00000000 + x = 0.04713125 y = -0.12647282 z = 0.00000000 moments of inertia (a.u.) ------------------ - 73.167190537750 0.253616989426 0.000000000000 - 0.253616989426 14.337293559694 0.000000000000 - 0.000000000000 0.000000000000 75.925672727727 - + 72.496387862714 0.187101072930 0.000000000000 + 0.187101072930 14.331676312349 0.000000000000 + 0.000000000000 0.000000000000 75.261564938349 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 - - 1 1 0 0 -0.560846 -0.300406 -0.300406 0.039965 - 1 0 1 0 0.294954 0.215082 0.215082 -0.135211 + + 1 1 0 0 -0.560882 -0.295456 -0.295456 0.030029 + 1 0 1 0 0.280956 0.192144 0.192144 -0.103331 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -8.739743 -8.526341 -8.526341 8.312939 - 2 1 1 0 1.571353 0.089343 0.089343 1.392667 + + 2 2 0 0 -8.745786 -8.530233 -8.530233 8.314680 + 2 1 1 0 1.577054 0.067704 0.067704 1.441647 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -9.494746 -25.714716 -25.714716 41.934686 + 2 0 2 0 -9.492892 -25.541144 -25.541144 41.589395 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.073495 -7.908975 -7.908975 5.744455 - + 2 0 0 2 -10.079949 -7.909148 -7.909148 5.738347 + Parallel integral file used 5 records with 0 large values Line search: - step= 1.00 grad=-3.8D-04 hess= 1.8D-04 energy= -115.668621 mode=accept - new step= 1.00 predicted energy= -115.668621 + step= 1.00 grad=-4.2D-04 hess= 2.4D-04 energy= -115.668595 mode=downhill + new step= 0.86 predicted energy= -115.668599 -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.00955881 0.65976191 0.00000000 - 2 O 8.0000 0.09226265 -0.76067139 0.00000000 - 3 H 1.0000 1.04335027 1.02817009 0.00000000 - 4 H 1.0000 -0.82089286 -1.09371436 0.00000000 - 5 H 1.0000 -0.49838146 1.06039675 -0.89683096 - 6 H 1.0000 -0.49838146 1.06039675 0.89683096 - + 1 C 6.0000 0.00959395 0.65725344 0.00000000 + 2 O 8.0000 0.09116950 -0.75537914 0.00000000 + 3 H 1.0000 1.04309986 1.02970934 0.00000000 + 4 H 1.0000 -0.82194659 -1.09389425 0.00000000 + 5 H 1.0000 -0.49720038 1.05832518 -0.89571434 + 6 H 1.0000 -0.49720038 1.05832518 0.89571434 + Atomic Mass ----------- - + C 12.000000 O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 40.0989075606 + + Effective nuclear repulsion energy (a.u.) 40.2132119791 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0399650001 -0.1352106112 0.0000000000 - + 0.0258367447 -0.0889060023 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - + + NWChem DFT Module ----------------- - - + + Test with OLYP - - - - The DFT is already converged - - Total DFT energy = -115.668621221422 - - - - NWChem DFT Gradient Module - -------------------------- - - - Test with OLYP - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C 0.018064 1.246769 0.000000 -0.000267 0.002669 0.000000 - 2 O 0.174351 -1.437460 0.000000 0.000305 -0.001113 0.000000 - 3 H 1.971646 1.942960 0.000000 0.000031 -0.000499 0.000000 - 4 H -1.551263 -2.066820 0.000000 -0.000194 -0.000102 0.000000 - 5 H -0.941804 2.003859 -1.694765 0.000063 -0.000477 0.000169 - 6 H -0.941804 2.003859 1.694765 0.000063 -0.000477 -0.000169 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.38 | - ---------------------------------------- - | WALL | 0.00 | 0.38 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -115.66862122 -2.0D-04 0.00122 0.00037 0.00692 0.01176 6.6 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.42284 0.00122 - 2 Stretch 1 3 1.09747 -0.00014 - 3 Stretch 1 5 1.10581 -0.00034 - 4 Stretch 1 6 1.10581 -0.00034 - 5 Stretch 2 4 0.97199 0.00022 - 6 Bend 1 2 4 106.70550 0.00003 - 7 Bend 2 1 3 106.28209 -0.00028 - 8 Bend 2 1 5 112.85414 -0.00019 - 9 Bend 2 1 6 112.85414 -0.00019 - 10 Bend 3 1 5 108.12338 0.00024 - 11 Bend 3 1 6 108.12338 0.00024 - 12 Bend 5 1 6 108.39077 0.00021 - 13 Torsion 3 1 2 4 180.00000 0.00000 - 14 Torsion 4 2 1 5 -61.65542 0.00001 - 15 Torsion 4 2 1 6 61.65542 -0.00001 - - NWChem DFT Module - ----------------- - - - Test with OLYP - - Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1311,17 +1193,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- Slater Exchange Functional 1.052 local OPTX Exchange Functional 1.432 non-local Lee-Yang-Parr Correlation Functional 1.000 - WARNING: Sum of local exchange is 1.05151000000000 - Sum of components do not equal unity. - WARNING: Sum of nonlocal exchange is 1.43169000000000 - Sum of components do not equal unity or 0. - + Grid Information ---------------- Grid used for XC integration: medium @@ -1335,7 +1213,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 233 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -1350,7 +1228,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -1358,1127 +1236,284 @@ File balance: exchanges= 0 moved= 0 time= 0.0 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 1.85D+01 Loading old vectors from job with title : Test with OLYP - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a' 6 a" 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" - - Time after variat. SCF: 6.1 - Time prior to 1st pass: 6.1 + + Time after variat. SCF: 2.2 + Time prior to 1st pass: 2.2 #quartets = 1.615D+04 #integrals = 1.566D+05 #direct = 0.0% #cached =100.0% - Integral file = /state/partition2/bett.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/bett.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 62100 + Max. records in memory = 3 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = /state/partition2/bett.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/bett.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 331181 + Max. records in memory = 11 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12773229 - Stack Space remaining (MW): 13.11 13106845 + Heap Space remaining (MW): 16.05 16049999 + Stack Space remaining (MW): 16.38 16383645 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -115.6686261454 -1.56D+02 1.37D-04 1.45D-05 6.5 - d= 0,ls=0.0,diis 2 -115.6686286180 -2.47D-06 5.08D-05 4.77D-06 6.6 - d= 0,ls=0.0,diis 3 -115.6686287332 -1.15D-07 2.97D-05 3.71D-06 6.8 - d= 0,ls=0.0,diis 4 -115.6686290889 -3.56D-07 6.43D-06 5.75D-08 6.8 + d= 0,ls=0.0,diis 1 -115.6685970029 -1.56D+02 1.19D-04 1.03D-05 2.4 + d= 0,ls=0.0,diis 2 -115.6685984896 -1.49D-06 5.64D-05 5.05D-06 2.5 + d= 0,ls=0.0,diis 3 -115.6685989515 -4.62D-07 1.94D-05 1.61D-06 2.6 + d= 0,ls=0.0,diis 4 -115.6685991282 -1.77D-07 6.20D-06 7.97D-08 2.7 - Total DFT energy = -115.668629088863 - One electron energy = -236.673022993392 - Coulomb energy = 96.347264302516 - Exchange-Corr. energy = -15.462289215891 - Nuclear repulsion energy = 40.119418817904 + Total DFT energy = -115.668599128207 + One electron energy = -236.855601538879 + Coulomb energy = 96.439093698117 + Exchange-Corr. energy = -15.465303266505 + Nuclear repulsion energy = 40.213211979060 - Numeric. integr. density = 17.999997686723 - - Total iterative time = 0.7s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 2 Occ=2.000000D+00 E=-9.947655D+00 Symmetry=a' - MO Center= 9.7D-03, 6.6D-01, 3.3D-18, r^2= 2.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 -0.993753 1 C s - - Vector 3 Occ=2.000000D+00 E=-9.241408D-01 Symmetry=a' - MO Center= -7.4D-02, -5.7D-01, -4.9D-18, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.453962 2 O s 21 -0.413312 2 O s - 16 0.200816 2 O s - - Vector 4 Occ=2.000000D+00 E=-6.085525D-01 Symmetry=a' - MO Center= -4.1D-03, 4.6D-01, 3.5D-18, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 -0.357331 1 C s 6 -0.333764 1 C s - 19 -0.179425 2 O py 1 0.178775 1 C s - 21 0.165894 2 O s - - Vector 5 Occ=2.000000D+00 E=-4.446436D-01 Symmetry=a' - MO Center= -1.5D-01, -9.9D-02, 1.6D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.325371 2 O px 19 -0.276819 2 O py - 4 0.248067 1 C py 33 0.209956 4 H s - 3 -0.199703 1 C px 22 -0.166810 2 O px - - Vector 6 Occ=2.000000D+00 E=-3.746674D-01 Symmetry=a" - MO Center= -1.7D-01, 5.8D-01, 1.5D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.429898 1 C pz 20 0.233811 2 O pz - 37 0.209023 6 H s 35 -0.209023 5 H s - 9 0.190713 1 C pz 38 0.163561 6 H s - 36 -0.163561 5 H s - - Vector 7 Occ=2.000000D+00 E=-3.631561D-01 Symmetry=a' - MO Center= 3.0D-01, 2.5D-01, -5.0D-18, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.335527 2 O py 3 0.329416 1 C px - 4 0.251583 1 C py 31 0.242249 3 H s - 23 -0.195916 2 O py 7 0.176101 1 C px - 32 0.175907 3 H s - - Vector 8 Occ=2.000000D+00 E=-2.774251D-01 Symmetry=a' - MO Center= 1.6D-01, -2.2D-01, -3.5D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.411026 2 O px 21 -0.332861 2 O s - 22 -0.271526 2 O px 3 0.254031 1 C px - 19 0.223893 2 O py 31 0.174312 3 H s - 32 0.174258 3 H s 23 0.160477 2 O py - 33 0.157549 4 H s - - Vector 9 Occ=2.000000D+00 E=-2.059842D-01 Symmetry=a" - MO Center= -1.2D-02, -4.2D-01, -1.9D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -0.603362 2 O pz 24 -0.465994 2 O pz - 36 -0.194268 5 H s 38 0.194268 6 H s - 5 0.156017 1 C pz - - Vector 10 Occ=0.000000D+00 E= 4.952512D-02 Symmetry=a' - MO Center= -8.1D-01, -7.0D-01, -4.2D-17, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -1.260069 4 H s 21 1.116020 2 O s - 6 0.547766 1 C s 8 0.501895 1 C py - 22 -0.475632 2 O px 36 -0.405919 5 H s - 38 -0.405919 6 H s 18 -0.276960 2 O px - 32 -0.239613 3 H s 4 0.201995 1 C py - - Vector 11 Occ=0.000000D+00 E= 1.074021D-01 Symmetry=a' - MO Center= -8.0D-02, 9.7D-01, -4.7D-15, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -2.393682 1 C s 36 1.096526 5 H s - 38 1.096526 6 H s 32 1.054883 3 H s - 21 0.648242 2 O s 34 -0.436175 4 H s - 23 0.223801 2 O py 2 -0.218706 1 C s - 8 -0.200252 1 C py 22 -0.186230 2 O px - - Vector 12 Occ=0.000000D+00 E= 1.410925D-01 Symmetry=a' - MO Center= 4.4D-01, 8.4D-01, -1.8D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.674989 3 H s 7 -1.165509 1 C px - 36 -0.638667 5 H s 38 -0.638667 6 H s - 8 -0.520957 1 C py 3 -0.408192 1 C px - 34 -0.346034 4 H s 23 -0.305732 2 O py - 19 -0.188115 2 O py 21 -0.182082 2 O s - - Vector 13 Occ=0.000000D+00 E= 1.518919D-01 Symmetry=a" - MO Center= -4.5D-01, 1.0D+00, 5.9D-15, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.478184 6 H s 36 -1.478184 5 H s - 9 -1.288073 1 C pz 5 -0.473900 1 C pz - 24 0.240068 2 O pz - - Vector 14 Occ=0.000000D+00 E= 1.745997D-01 Symmetry=a' - MO Center= -1.6D-02, 2.9D-01, 1.4D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.193814 1 C py 34 -0.792279 4 H s - 23 -0.766989 2 O py 7 0.633013 1 C px - 32 -0.626338 3 H s 6 0.625561 1 C s - 21 -0.610914 2 O s 36 0.513759 5 H s - 38 0.513759 6 H s 19 -0.376828 2 O py - - Vector 15 Occ=0.000000D+00 E= 5.063728D-01 Symmetry=a' - MO Center= 7.3D-02, 6.4D-01, 7.8D-16, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.515629 1 C py 4 0.912137 1 C py - 21 -0.877114 2 O s 6 0.554423 1 C s - 2 -0.371849 1 C s 7 0.308151 1 C px - 23 -0.290774 2 O py 34 -0.289146 4 H s - 19 0.283190 2 O py 17 0.162149 2 O s - - Vector 16 Occ=0.000000D+00 E= 5.532389D-01 Symmetry=a' - MO Center= -2.6D-01, 5.7D-01, 2.1D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.621790 1 C px 3 -0.724558 1 C px - 31 -0.492516 3 H s 32 -0.388746 3 H s - 8 0.348428 1 C py 4 -0.238982 1 C py - 21 0.221363 2 O s 35 0.199029 5 H s - 37 0.199029 6 H s 17 -0.182821 2 O s - - Vector 17 Occ=0.000000D+00 E= 5.633743D-01 Symmetry=a" - MO Center= 2.3D-01, 5.6D-01, -2.1D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.673609 1 C pz 5 -0.721595 1 C pz - 37 -0.410580 6 H s 35 0.410580 5 H s - 38 -0.354095 6 H s 36 0.354095 5 H s - 20 -0.242641 2 O pz 12 0.194341 1 C dxz - - Vector 18 Occ=0.000000D+00 E= 7.337925D-01 Symmetry=a' - MO Center= -3.1D-01, -4.6D-01, 1.4D-17, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.973715 1 C px 32 -0.920809 3 H s - 33 -0.917738 4 H s 34 0.752585 4 H s - 38 0.513942 6 H s 36 0.513942 5 H s - 3 -0.457774 1 C px 18 -0.339302 2 O px - 23 -0.329293 2 O py 35 -0.310484 5 H s - - Vector 19 Occ=0.000000D+00 E= 8.005291D-01 Symmetry=a" - MO Center= -3.7D-01, 9.2D-01, -1.7D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 1.487898 6 H s 36 -1.487898 5 H s - 9 -1.484666 1 C pz 5 0.836807 1 C pz - 35 0.668544 5 H s 37 -0.668544 6 H s - 24 0.307271 2 O pz 14 -0.242006 1 C dyz - 12 0.219571 1 C dxz 20 -0.195806 2 O pz - - - center of mass - -------------- - x = 0.04780627 y = -0.13020651 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 73.063832307613 0.247327977452 0.000000000000 - 0.247327977452 14.328780745137 0.000000000000 - 0.000000000000 0.000000000000 75.817071640733 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 - - 1 1 0 0 -0.560578 -0.300314 -0.300314 0.040050 - 1 0 1 0 0.292146 0.225882 0.225882 -0.159619 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -8.743994 -8.525211 -8.525211 8.306429 - 2 1 1 0 1.572981 0.089106 0.089106 1.394768 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -9.495334 -25.695972 -25.695972 41.896610 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.078591 -7.910712 -7.910712 5.742833 - - - Parallel integral file used 5 records with 0 large values - - Line search: - step= 1.00 grad=-1.2D-05 hess= 4.6D-06 energy= -115.668629 mode=downhill - new step= 1.36 predicted energy= -115.668630 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.00969317 0.65677326 0.00000000 - 2 O 8.0000 0.09217573 -0.76104827 0.00000000 - 3 H 1.0000 1.04256349 1.02951409 0.00000000 - 4 H 1.0000 -0.82089787 -1.09312268 0.00000000 - 5 H 1.0000 -0.49800928 1.06111168 -0.89665743 - 6 H 1.0000 -0.49800928 1.06111168 0.89665743 - - Atomic Mass - ----------- - - C 12.000000 - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 40.1268680793 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0400847154 -0.1684348000 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - NWChem DFT Module - ----------------- - - - Test with OLYP - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 18 - Alpha electrons : 9 - Beta electrons : 9 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 38 - number of shells: 20 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.052 local - OPTX Exchange Functional 1.432 non-local - Lee-Yang-Parr Correlation Functional 1.000 - WARNING: Sum of local exchange is 1.05151000000000 - Sum of components do not equal unity. - WARNING: Sum of nonlocal exchange is 1.43169000000000 - Sum of components do not equal unity or 0. - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 7.0 434 - O 0.60 49 7.0 434 - H 0.35 45 8.0 434 - Grid pruning is: on - Number of quadrature shells: 233 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 1.85D+01 - - - Loading old vectors from job with title : - -Test with OLYP - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a' - 6 a" 7 a' 8 a' 9 a" 10 a' - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" - - Time after variat. SCF: 6.8 - Time prior to 1st pass: 6.8 - - #quartets = 1.615D+04 #integrals = 1.566D+05 #direct = 0.0% #cached =100.0% - - - Integral file = /state/partition2/bett.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 62100 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = /state/partition2/bett.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 331181 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12773229 - Stack Space remaining (MW): 13.11 13106845 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -115.6686292928 -1.56D+02 4.90D-05 1.94D-06 7.2 - d= 0,ls=0.0,diis 2 -115.6686296193 -3.27D-07 1.82D-05 6.36D-07 7.4 - d= 0,ls=0.0,diis 3 -115.6686296307 -1.14D-08 1.12D-05 5.12D-07 7.5 - d= 0,ls=0.0,diis 4 -115.6686296786 -4.79D-08 2.06D-06 4.99D-09 7.7 - - - Total DFT energy = -115.668629678634 - One electron energy = -236.686038620764 - Coulomb energy = 96.352841093370 - Exchange-Corr. energy = -15.462300230525 - Nuclear repulsion energy = 40.126868079285 - - Numeric. integr. density = 17.999997678595 - - Total iterative time = 0.9s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 2 Occ=2.000000D+00 E=-9.947701D+00 Symmetry=a' - MO Center= 9.7D-03, 6.6D-01, 1.4D-18, r^2= 2.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.993753 1 C s - - Vector 3 Occ=2.000000D+00 E=-9.244453D-01 Symmetry=a' - MO Center= -7.4D-02, -5.7D-01, -1.8D-19, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -0.453958 2 O s 21 -0.413150 2 O s - 16 0.200805 2 O s - - Vector 4 Occ=2.000000D+00 E=-6.085256D-01 Symmetry=a' - MO Center= -4.0D-03, 4.6D-01, -6.1D-18, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.357244 1 C s 6 0.333757 1 C s - 19 0.179660 2 O py 1 -0.178735 1 C s - 21 -0.165858 2 O s - - Vector 5 Occ=2.000000D+00 E=-4.448189D-01 Symmetry=a' - MO Center= -1.5D-01, -1.0D-01, 1.1D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.325399 2 O px 19 0.277033 2 O py - 4 -0.248441 1 C py 33 -0.210012 4 H s - 3 0.199236 1 C px 22 0.166793 2 O px - - Vector 6 Occ=2.000000D+00 E=-3.746184D-01 Symmetry=a" - MO Center= -1.7D-01, 5.7D-01, -2.4D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.429755 1 C pz 20 0.234412 2 O pz - 35 -0.208831 5 H s 37 0.208831 6 H s - 9 0.190760 1 C pz 36 -0.163444 5 H s - 38 0.163444 6 H s - - Vector 7 Occ=2.000000D+00 E=-3.632359D-01 Symmetry=a' - MO Center= 3.0D-01, 2.5D-01, -4.5D-17, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 0.335588 2 O py 3 -0.329195 1 C px - 4 -0.251543 1 C py 31 -0.241957 3 H s - 23 0.195969 2 O py 7 -0.176125 1 C px - 32 -0.175626 3 H s - - Vector 8 Occ=2.000000D+00 E=-2.774418D-01 Symmetry=a' - MO Center= 1.6D-01, -2.2D-01, 3.1D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.410696 2 O px 21 0.332519 2 O s - 22 0.271314 2 O px 3 -0.254634 1 C px - 19 -0.223439 2 O py 32 -0.174785 3 H s - 31 -0.174774 3 H s 23 -0.160186 2 O py - 33 -0.157551 4 H s - - Vector 9 Occ=2.000000D+00 E=-2.060604D-01 Symmetry=a" - MO Center= -1.3D-02, -4.2D-01, -7.4D-16, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.603130 2 O pz 24 0.465796 2 O pz - 36 0.194632 5 H s 38 -0.194632 6 H s - 5 -0.156272 1 C pz - - Vector 10 Occ=0.000000D+00 E= 4.954444D-02 Symmetry=a' - MO Center= -8.1D-01, -7.0D-01, 2.2D-16, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 -1.261153 4 H s 21 1.116426 2 O s - 6 0.547347 1 C s 8 0.501434 1 C py - 22 -0.475819 2 O px 38 -0.405863 6 H s - 36 -0.405863 5 H s 18 -0.277010 2 O px - 32 -0.238761 3 H s 4 0.201459 1 C py - - Vector 11 Occ=0.000000D+00 E= 1.073546D-01 Symmetry=a' - MO Center= -8.0D-02, 9.7D-01, 1.3D-14, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 2.392874 1 C s 38 -1.096428 6 H s - 36 -1.096428 5 H s 32 -1.054798 3 H s - 21 -0.647581 2 O s 34 0.436275 4 H s - 23 -0.223368 2 O py 2 0.218601 1 C s - 8 0.202132 1 C py 22 0.186164 2 O px - - Vector 12 Occ=0.000000D+00 E= 1.411094D-01 Symmetry=a' - MO Center= 4.4D-01, 8.5D-01, 6.9D-15, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 -1.676656 3 H s 7 1.166796 1 C px - 38 0.639439 6 H s 36 0.639439 5 H s - 8 0.518545 1 C py 3 0.408904 1 C px - 34 0.342554 4 H s 23 0.303476 2 O py - 19 0.186796 2 O py 21 0.181833 2 O s - - Vector 13 Occ=0.000000D+00 E= 1.518728D-01 Symmetry=a" - MO Center= -4.5D-01, 1.0D+00, -2.1D-14, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.477136 5 H s 38 -1.477136 6 H s - 9 1.287159 1 C pz 5 0.474129 1 C pz - 24 -0.240478 2 O pz - - Vector 14 Occ=0.000000D+00 E= 1.748506D-01 Symmetry=a' - MO Center= -1.7D-02, 2.9D-01, 1.4D-16, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.198053 1 C py 34 0.792797 4 H s - 23 0.768870 2 O py 7 -0.628849 1 C px - 6 -0.628362 1 C s 32 0.620068 3 H s - 21 0.615034 2 O s 38 -0.511616 6 H s - 36 -0.511616 5 H s 19 0.377297 2 O py - - Vector 15 Occ=0.000000D+00 E= 5.065181D-01 Symmetry=a' - MO Center= 7.4D-02, 6.4D-01, -3.3D-17, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.515313 1 C py 4 -0.912038 1 C py - 21 0.876903 2 O s 6 -0.554761 1 C s - 2 0.372679 1 C s 7 -0.308490 1 C px - 23 0.289990 2 O py 34 0.289606 4 H s - 19 -0.283540 2 O py 17 -0.162119 2 O s - - Vector 16 Occ=0.000000D+00 E= 5.533382D-01 Symmetry=a' - MO Center= -2.6D-01, 5.7D-01, -9.4D-17, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -1.621112 1 C px 3 0.724517 1 C px - 31 0.492543 3 H s 32 0.388434 3 H s - 8 -0.349988 1 C py 4 0.239603 1 C py - 21 -0.222129 2 O s 35 -0.199001 5 H s - 37 -0.199001 6 H s 17 0.183080 2 O s - - Vector 17 Occ=0.000000D+00 E= 5.634555D-01 Symmetry=a" - MO Center= 2.3D-01, 5.6D-01, 3.7D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 -1.673011 1 C pz 5 0.721754 1 C pz - 37 0.410555 6 H s 35 -0.410555 5 H s - 38 0.353549 6 H s 36 -0.353549 5 H s - 20 0.242860 2 O pz 12 -0.194189 1 C dxz - - Vector 18 Occ=0.000000D+00 E= 7.336898D-01 Symmetry=a' - MO Center= -3.0D-01, -4.6D-01, 1.1D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 0.974956 1 C px 32 -0.922880 3 H s - 33 -0.917025 4 H s 34 0.752301 4 H s - 38 0.514846 6 H s 36 0.514846 5 H s - 3 -0.458328 1 C px 18 -0.338872 2 O px - 23 -0.329394 2 O py 37 -0.310325 6 H s - - Vector 19 Occ=0.000000D+00 E= 8.003031D-01 Symmetry=a" - MO Center= -3.7D-01, 9.2D-01, -1.9D-15, r^2= 2.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.487901 5 H s 38 -1.487901 6 H s - 9 1.484081 1 C pz 5 -0.836360 1 C pz - 35 -0.668682 5 H s 37 0.668682 6 H s - 24 -0.306623 2 O pz 14 0.242188 1 C dyz - 12 -0.219343 1 C dxz 20 0.195189 2 O pz - - - center of mass - -------------- - x = 0.04780919 y = -0.13080930 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 73.026442326975 0.245065818690 0.000000000000 - 0.245065818690 14.325670807985 0.000000000000 - 0.000000000000 0.000000000000 75.777782254702 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 - - 1 1 0 0 -0.560515 -0.300300 -0.300300 0.040085 - 1 0 1 0 0.291110 0.229773 0.229773 -0.168435 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -8.745321 -8.524689 -8.524689 8.304057 - 2 1 1 0 1.573620 0.089051 0.089051 1.395518 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -9.495272 -25.689062 -25.689062 41.882852 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.080257 -7.911245 -7.911245 5.742232 - - - Parallel integral file used 5 records with 0 large values - - - - NWChem DFT Gradient Module - -------------------------- - - - Test with OLYP - - - - charge = 0.00 - wavefunction = closed shell - - Using symmetry - - - DFT ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C 0.018317 1.241121 0.000000 -0.000137 0.000017 0.000000 - 2 O 0.174187 -1.438173 0.000000 0.000042 -0.000322 0.000000 - 3 H 1.970159 1.945500 0.000000 0.000142 0.000012 0.000000 - 4 H -1.551272 -2.065702 0.000000 0.000090 0.000205 0.000000 - 5 H -0.941101 2.005210 -1.694437 -0.000069 0.000044 -0.000138 - 6 H -0.941101 2.005210 1.694437 -0.000069 0.000044 0.000138 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.36 | - ---------------------------------------- - | WALL | 0.00 | 0.37 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -115.66862968 -8.5D-06 0.00016 0.00010 0.00162 0.00565 10.1 - ok ok - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.42022 0.00012 - 2 Stretch 1 3 1.09807 0.00014 - 3 Stretch 1 5 1.10691 0.00016 - 4 Stretch 1 6 1.10691 0.00016 - 5 Stretch 2 4 0.97158 -0.00016 - 6 Bend 1 2 4 106.65629 -0.00016 - 7 Bend 2 1 3 106.51397 -0.00003 - 8 Bend 2 1 5 113.03591 0.00000 - 9 Bend 2 1 6 113.03591 0.00000 - 10 Bend 3 1 5 107.90480 0.00001 - 11 Bend 3 1 6 107.90480 0.00001 - 12 Bend 5 1 6 108.20276 0.00001 - 13 Torsion 3 1 2 4 180.00000 0.00000 - 14 Torsion 4 2 1 5 -61.67215 -0.00001 - 15 Torsion 4 2 1 6 61.67215 0.00001 - - NWChem DFT Module - ----------------- - - - Test with OLYP - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 18 - Alpha electrons : 9 - Beta electrons : 9 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 38 - number of shells: 20 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - Slater Exchange Functional 1.052 local - OPTX Exchange Functional 1.432 non-local - Lee-Yang-Parr Correlation Functional 1.000 - WARNING: Sum of local exchange is 1.05151000000000 - Sum of components do not equal unity. - WARNING: Sum of nonlocal exchange is 1.43169000000000 - Sum of components do not equal unity or 0. - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 7.0 434 - O 0.60 49 7.0 434 - H 0.35 45 8.0 434 - Grid pruning is: on - Number of quadrature shells: 233 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 1.85D+01 - - - Loading old vectors from job with title : - -Test with OLYP - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a' - 6 a" 7 a' 8 a' 9 a" 10 a' - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" - - Time after variat. SCF: 8.6 - Time prior to 1st pass: 8.6 - - #quartets = 1.615D+04 #integrals = 1.566D+05 #direct = 0.0% #cached =100.0% - - - Integral file = /state/partition2/bett.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 62100 - No. of bits per label = 8 No. of bits per value = 64 - - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = /state/partition2/bett.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 331181 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12773229 - Stack Space remaining (MW): 13.11 13106845 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -115.6686298861 -1.56D+02 3.02D-05 1.07D-06 8.9 - d= 0,ls=0.0,diis 2 -115.6686300696 -1.84D-07 9.78D-06 1.12D-07 9.1 - - - Total DFT energy = -115.668630069623 - One electron energy = -236.692725137464 - Coulomb energy = 96.356441923914 - Exchange-Corr. energy = -15.462474517126 - Nuclear repulsion energy = 40.130127661053 - - Numeric. integr. density = 17.999997724356 + Numeric. integr. density = 17.999997939831 Total iterative time = 0.5s - + DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 2 Occ=2.000000D+00 E=-9.947545D+00 Symmetry=a' - MO Center= 9.8D-03, 6.6D-01, -2.7D-18, r^2= 2.8D-02 + + Vector 1 Occ=2.000000D+00 E=-1.877272D+01 Symmetry=a' + MO Center= 9.1D-02, -7.6D-01, 8.4D-20, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.993752 1 C s - - Vector 3 Occ=2.000000D+00 E=-9.244199D-01 Symmetry=a' - MO Center= -7.4D-02, -5.7D-01, 1.3D-17, r^2= 5.9D-01 + 16 0.993069 2 O s + + Vector 2 Occ=2.000000D+00 E=-9.946822D+00 Symmetry=a' + MO Center= 9.6D-03, 6.6D-01, 1.4D-18, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.453982 2 O s 21 0.413209 2 O s - 16 -0.200818 2 O s - - Vector 4 Occ=2.000000D+00 E=-6.085600D-01 Symmetry=a' - MO Center= -4.1D-03, 4.6D-01, -8.9D-17, r^2= 1.5D+00 + 1 0.993748 1 C s + + Vector 3 Occ=2.000000D+00 E=-9.251888D-01 Symmetry=a' + MO Center= -7.3D-02, -5.6D-01, -1.6D-17, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.357187 1 C s 6 -0.333578 1 C s - 19 -0.179830 2 O py 1 0.178711 1 C s - 21 0.165853 2 O s - - Vector 5 Occ=2.000000D+00 E=-4.448695D-01 Symmetry=a' - MO Center= -1.5D-01, -9.9D-02, 1.0D-16, r^2= 1.5D+00 + 17 -0.453525 2 O s 21 -0.412737 2 O s + 16 0.200682 2 O s + + Vector 4 Occ=2.000000D+00 E=-6.084585D-01 Symmetry=a' + MO Center= -5.8D-03, 4.6D-01, 4.3D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.325099 2 O px 19 -0.277493 2 O py - 4 0.248872 1 C py 33 0.210028 4 H s - 3 -0.198813 1 C px 22 -0.166642 2 O px - - Vector 6 Occ=2.000000D+00 E=-3.746005D-01 Symmetry=a" - MO Center= -1.7D-01, 5.7D-01, -1.1D-15, r^2= 1.4D+00 + 2 -0.356560 1 C s 6 -0.332356 1 C s + 19 -0.181532 2 O py 1 0.178367 1 C s + 21 0.167786 2 O s + + Vector 5 Occ=2.000000D+00 E=-4.455105D-01 Symmetry=a' + MO Center= -1.5D-01, -9.3D-02, 8.2D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.429743 1 C pz 20 -0.234551 2 O pz - 35 0.208801 5 H s 37 -0.208801 6 H s - 9 -0.190725 1 C pz 36 0.163411 5 H s - 38 -0.163411 6 H s - - Vector 7 Occ=2.000000D+00 E=-3.632850D-01 Symmetry=a' - MO Center= 3.0D-01, 2.5D-01, 5.9D-17, r^2= 1.5D+00 + 18 0.323713 2 O px 19 0.277902 2 O py + 4 -0.249989 1 C py 33 -0.209586 4 H s + 3 0.199106 1 C px 22 0.166129 2 O px + + Vector 6 Occ=2.000000D+00 E=-3.755382D-01 Symmetry=a" + MO Center= -1.6D-01, 5.7D-01, -1.1D-15, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.335094 2 O py 3 0.329621 1 C px - 4 0.251065 1 C py 31 0.242064 3 H s - 23 -0.195677 2 O py 7 0.176234 1 C px - 32 0.175679 3 H s - - Vector 8 Occ=2.000000D+00 E=-2.773118D-01 Symmetry=a' - MO Center= 1.6D-01, -2.2D-01, 7.3D-17, r^2= 1.7D+00 + 5 0.429815 1 C pz 20 0.235861 2 O pz + 35 -0.208517 5 H s 37 0.208517 6 H s + 9 0.189935 1 C pz 36 -0.162547 5 H s + 38 0.162547 6 H s + + Vector 7 Occ=2.000000D+00 E=-3.637077D-01 Symmetry=a' + MO Center= 3.0D-01, 2.5D-01, -1.4D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.410896 2 O px 21 0.332460 2 O s - 22 0.271519 2 O px 3 -0.254432 1 C px - 19 -0.223509 2 O py 32 -0.174811 3 H s - 31 -0.174705 3 H s 23 -0.160291 2 O py - 33 -0.157483 4 H s - - Vector 9 Occ=2.000000D+00 E=-2.060457D-01 Symmetry=a" - MO Center= -1.3D-02, -4.1D-01, -3.2D-16, r^2= 1.3D+00 + 19 0.334611 2 O py 3 -0.329416 1 C px + 4 -0.251235 1 C py 31 -0.241928 3 H s + 23 0.195044 2 O py 7 -0.176043 1 C px + 32 -0.175479 3 H s + + Vector 8 Occ=2.000000D+00 E=-2.763733D-01 Symmetry=a' + MO Center= 1.6D-01, -2.2D-01, -2.5D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.603084 2 O pz 24 0.465771 2 O pz - 38 -0.194695 6 H s 36 0.194695 5 H s - 5 -0.156363 1 C pz - - Vector 10 Occ=0.000000D+00 E= 4.949879D-02 Symmetry=a' - MO Center= -8.1D-01, -7.1D-01, 9.9D-16, r^2= 2.5D+00 + 18 0.411520 2 O px 21 0.332086 2 O s + 22 0.272545 2 O px 3 -0.254538 1 C px + 19 -0.222757 2 O py 32 -0.175843 3 H s + 31 -0.175437 3 H s 23 -0.160016 2 O py + 33 -0.157603 4 H s + + Vector 9 Occ=2.000000D+00 E=-2.056855D-01 Symmetry=a" + MO Center= -1.4D-02, -4.1D-01, -1.0D-17, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.261768 4 H s 21 -1.116949 2 O s - 6 -0.544536 1 C s 8 -0.500802 1 C py - 22 0.475915 2 O px 38 0.404828 6 H s - 36 0.404828 5 H s 18 0.277201 2 O px - 32 0.236771 3 H s 4 -0.201233 1 C py - - Vector 11 Occ=0.000000D+00 E= 1.073938D-01 Symmetry=a' - MO Center= -7.8D-02, 9.7D-01, 0.0D+00, r^2= 3.7D+00 + 20 0.602608 2 O pz 24 0.465799 2 O pz + 36 0.195373 5 H s 38 -0.195373 6 H s + 5 -0.157329 1 C pz + + Vector 10 Occ=0.000000D+00 E= 4.906968D-02 Symmetry=a' + MO Center= -8.2D-01, -7.1D-01, 1.0D-17, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -2.394371 1 C s 36 1.096650 5 H s - 38 1.096650 6 H s 32 1.057582 3 H s - 21 0.645550 2 O s 34 -0.434984 4 H s - 23 0.222525 2 O py 2 -0.218467 1 C s - 8 -0.204370 1 C py 22 -0.185408 2 O px - - Vector 12 Occ=0.000000D+00 E= 1.412139D-01 Symmetry=a' - MO Center= 4.4D-01, 8.5D-01, 3.6D-15, r^2= 2.8D+00 + 34 -1.263894 4 H s 21 1.112665 2 O s + 6 0.544573 1 C s 8 0.492992 1 C py + 22 -0.476301 2 O px 36 -0.404893 5 H s + 38 -0.404893 6 H s 18 -0.278299 2 O px + 32 -0.229072 3 H s 4 0.198243 1 C py + + Vector 11 Occ=0.000000D+00 E= 1.081844D-01 Symmetry=a' + MO Center= -5.1D-02, 9.6D-01, 1.6D-14, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -1.675927 3 H s 7 1.167178 1 C px - 38 0.641151 6 H s 36 0.641151 5 H s - 8 0.518525 1 C py 3 0.408922 1 C px - 34 0.340370 4 H s 23 0.303836 2 O py - 19 0.186833 2 O py 21 0.184143 2 O s - - Vector 13 Occ=0.000000D+00 E= 1.519747D-01 Symmetry=a" - MO Center= -4.5D-01, 1.0D+00, -3.0D-15, r^2= 2.7D+00 + 6 -2.394910 1 C s 32 1.093965 3 H s + 38 1.089522 6 H s 36 1.089522 5 H s + 21 0.638606 2 O s 34 -0.449927 4 H s + 8 -0.225832 1 C py 2 -0.215984 1 C s + 23 0.207055 2 O py 22 -0.186097 2 O px + + Vector 12 Occ=0.000000D+00 E= 1.417270D-01 Symmetry=a' + MO Center= 4.1D-01, 8.6D-01, 9.0D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.477659 5 H s 38 -1.477659 6 H s - 9 1.287474 1 C pz 5 0.474076 1 C pz - 24 -0.240598 2 O pz - - Vector 14 Occ=0.000000D+00 E= 1.749750D-01 Symmetry=a' - MO Center= -1.7D-02, 2.9D-01, 8.0D-16, r^2= 2.6D+00 + 32 -1.656094 3 H s 7 1.177801 1 C px + 38 0.680907 6 H s 36 0.680907 5 H s + 8 0.501223 1 C py 3 0.411582 1 C px + 34 0.306101 4 H s 23 0.299152 2 O py + 21 0.206951 2 O s 19 0.182113 2 O py + + Vector 13 Occ=0.000000D+00 E= 1.528586D-01 Symmetry=a" + MO Center= -4.5D-01, 1.0D+00, -2.5D-14, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.199191 1 C py 34 -0.792335 4 H s - 23 -0.769472 2 O py 6 0.629573 1 C s - 7 0.628617 1 C px 32 -0.620119 3 H s - 21 -0.616762 2 O s 38 0.511403 6 H s - 36 0.511403 5 H s 19 -0.377307 2 O py - - Vector 15 Occ=0.000000D+00 E= 5.066327D-01 Symmetry=a' - MO Center= 7.4D-02, 6.4D-01, -1.8D-16, r^2= 1.9D+00 + 36 -1.485679 5 H s 38 1.485679 6 H s + 9 -1.294646 1 C pz 5 -0.473397 1 C pz + 24 0.242360 2 O pz + + Vector 14 Occ=0.000000D+00 E= 1.766146D-01 Symmetry=a' + MO Center= -1.2D-02, 3.0D-01, 7.4D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.515032 1 C py 4 0.912327 1 C py - 21 -0.876873 2 O s 6 0.554237 1 C s - 2 -0.372929 1 C s 7 0.308121 1 C px - 23 -0.289640 2 O py 34 -0.288517 4 H s - 19 0.283779 2 O py 17 0.162275 2 O s - - Vector 16 Occ=0.000000D+00 E= 5.532397D-01 Symmetry=a' - MO Center= -2.6D-01, 5.7D-01, 1.4D-15, r^2= 2.1D+00 + 8 -1.219789 1 C py 34 -0.786462 4 H s + 23 -0.782224 2 O py 6 0.671330 1 C s + 21 -0.651090 2 O s 7 0.612872 1 C px + 32 -0.606321 3 H s 36 0.488387 5 H s + 38 0.488387 6 H s 19 -0.379569 2 O py + + Vector 15 Occ=0.000000D+00 E= 5.079212D-01 Symmetry=a' + MO Center= 7.4D-02, 6.3D-01, -3.5D-17, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.620299 1 C px 3 -0.724189 1 C px - 31 -0.492558 3 H s 32 -0.387656 3 H s - 8 0.348896 1 C py 4 -0.239250 1 C py - 21 0.222037 2 O s 35 0.199302 5 H s - 37 0.199302 6 H s 17 -0.182891 2 O s - - Vector 17 Occ=0.000000D+00 E= 5.634298D-01 Symmetry=a" - MO Center= 2.3D-01, 5.6D-01, -5.3D-16, r^2= 2.1D+00 + 8 -1.501726 1 C py 4 0.913642 1 C py + 21 -0.869894 2 O s 6 0.549303 1 C s + 2 -0.374245 1 C s 7 0.316773 1 C px + 19 0.287535 2 O py 34 -0.282721 4 H s + 23 -0.279653 2 O py 17 0.162836 2 O s + + Vector 16 Occ=0.000000D+00 E= 5.533270D-01 Symmetry=a' + MO Center= -2.7D-01, 5.7D-01, -1.9D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.673074 1 C pz 5 -0.721591 1 C pz - 37 -0.410599 6 H s 35 0.410599 5 H s - 36 0.353606 5 H s 38 -0.353606 6 H s - 20 -0.242808 2 O pz 12 0.194115 1 C dxz - - Vector 18 Occ=0.000000D+00 E= 7.335979D-01 Symmetry=a' - MO Center= -3.1D-01, -4.6D-01, -4.1D-16, r^2= 2.5D+00 + 7 1.621982 1 C px 3 -0.723896 1 C px + 31 -0.491116 3 H s 32 -0.388079 3 H s + 8 0.355415 1 C py 4 -0.244619 1 C py + 21 0.228174 2 O s 37 0.199194 6 H s + 35 0.199194 5 H s 17 -0.183195 2 O s + + Vector 17 Occ=0.000000D+00 E= 5.633130D-01 Symmetry=a" + MO Center= 2.3D-01, 5.6D-01, 1.8D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -0.975515 1 C px 32 0.923012 3 H s - 33 0.917696 4 H s 34 -0.753735 4 H s - 38 -0.513321 6 H s 36 -0.513321 5 H s - 3 0.458086 1 C px 18 0.339552 2 O px - 23 0.329114 2 O py 35 0.309485 5 H s - - Vector 19 Occ=0.000000D+00 E= 8.004470D-01 Symmetry=a" - MO Center= -3.7D-01, 9.2D-01, 1.4D-16, r^2= 2.2D+00 + 9 -1.684941 1 C pz 5 0.721646 1 C pz + 35 -0.409616 5 H s 37 0.409616 6 H s + 36 -0.363373 5 H s 38 0.363373 6 H s + 20 0.241189 2 O pz 12 -0.194475 1 C dxz + 24 0.150558 2 O pz + + Vector 18 Occ=0.000000D+00 E= 7.322634D-01 Symmetry=a' + MO Center= -3.1D-01, -4.8D-01, 1.7D-15, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.488122 5 H s 38 -1.488122 6 H s - 9 1.484297 1 C pz 5 -0.836502 1 C pz - 35 -0.668652 5 H s 37 0.668652 6 H s - 24 -0.306609 2 O pz 14 0.242312 1 C dyz - 12 -0.219294 1 C dxz 20 0.195157 2 O pz - + 7 -0.969124 1 C px 33 0.921953 4 H s + 32 0.918194 3 H s 34 -0.764425 4 H s + 38 -0.502538 6 H s 36 -0.502538 5 H s + 3 0.453151 1 C px 18 0.342760 2 O px + 23 0.328490 2 O py 37 0.303562 6 H s + + Vector 19 Occ=0.000000D+00 E= 8.019605D-01 Symmetry=a" + MO Center= -3.7D-01, 9.2D-01, -1.3D-14, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.488208 5 H s 38 1.488208 6 H s + 9 -1.483645 1 C pz 5 0.836534 1 C pz + 35 0.669120 5 H s 37 -0.669120 6 H s + 24 0.307552 2 O pz 14 -0.241994 1 C dyz + 12 0.220874 1 C dxz 20 -0.197839 2 O pz + center of mass -------------- - x = 0.04760068 y = -0.13053881 z = 0.00000000 + x = 0.04685501 y = -0.12548452 z = 0.00000000 moments of inertia (a.u.) ------------------ - 73.016693311201 0.226859959460 0.000000000000 - 0.226859959460 14.318082004229 0.000000000000 - 0.000000000000 0.000000000000 75.766626571496 - + 72.558989655454 0.161106404789 0.000000000000 + 0.161106404789 14.310208895085 0.000000000000 + 0.000000000000 0.000000000000 75.319202242168 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 - - 1 1 0 0 -0.560384 -0.298666 -0.298666 0.036949 - 1 0 1 0 0.290534 0.227467 0.227467 -0.164400 + + 1 1 0 0 -0.560774 -0.293306 -0.293306 0.025837 + 1 0 1 0 0.283676 0.186291 0.186291 -0.088906 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -8.745700 -8.523051 -8.523051 8.300403 - 2 1 1 0 1.575026 0.083928 0.083928 1.407170 + + 2 2 0 0 -8.741448 -8.522296 -8.522296 8.303143 + 2 1 1 0 1.576551 0.060302 0.060302 1.455946 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -9.491473 -25.687915 -25.687915 41.884357 + 2 0 2 0 -9.489248 -25.552652 -25.552652 41.616055 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.080725 -7.909945 -7.909945 5.739165 - + 2 0 0 2 -10.074864 -7.902512 -7.902512 5.730160 + Parallel integral file used 5 records with 0 large values - Line search: - step= 1.00 grad=-7.6D-07 hess= 3.7D-07 energy= -115.668630 mode=accept - new step= 1.00 predicted energy= -115.668630 - -------- - Step 3 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.00975858 0.65681940 0.00000000 - 2 O 8.0000 0.09189197 -0.76077625 0.00000000 - 3 H 1.0000 1.04241716 1.02963873 0.00000000 - 4 H 1.0000 -0.82098346 -1.09406301 0.00000000 - 5 H 1.0000 -0.49778414 1.06136044 -0.89641793 - 6 H 1.0000 -0.49778414 1.06136044 0.89641793 - - Atomic Mass - ----------- - - C 12.000000 - O 15.994910 - H 1.007825 - - Effective nuclear repulsion energy (a.u.) 40.1301276611 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0369491461 -0.1644004032 0.0000000000 - - Symmetry information - -------------------- - - Group name Cs - Group number 2 - Group order 2 - No. of unique centers 5 - - Symmetry unique atoms - - 1 2 3 4 5 - - NWChem DFT Module - ----------------- - - - Test with OLYP - - - - The DFT is already converged - - Total DFT energy = -115.668630069623 - - - NWChem DFT Gradient Module -------------------------- - - + + Test with OLYP - - + + charge = 0.00 wavefunction = closed shell @@ -2490,52 +1525,1678 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C 0.018441 1.241209 0.000000 0.000001 -0.000004 0.000000 - 2 O 0.173651 -1.437659 0.000000 0.000081 -0.000054 0.000000 - 3 H 1.969883 1.945735 0.000000 0.000019 0.000033 0.000000 - 4 H -1.551434 -2.067479 0.000000 -0.000084 -0.000009 0.000000 - 5 H -0.940676 2.005680 -1.693984 -0.000008 0.000017 -0.000026 - 6 H -0.940676 2.005680 1.693984 -0.000008 0.000017 0.000026 - + 1 C 0.018130 1.242029 0.000000 -0.000929 -0.001146 0.000000 + 2 O 0.172285 -1.427460 0.000000 0.001213 0.004439 0.000000 + 3 H 1.971173 1.945869 0.000000 0.000417 -0.000120 0.000000 + 4 H -1.553254 -2.067160 0.000000 -0.001867 -0.000993 0.000000 + 5 H -0.939572 1.999945 -1.692655 0.000583 -0.001090 0.000911 + 6 H -0.939572 1.999945 1.692655 0.000583 -0.001090 -0.000911 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.38 | + | CPU | 0.00 | 0.23 | ---------------------------------------- - | WALL | 0.00 | 0.38 | + | WALL | 0.00 | 0.23 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -115.66863007 -3.9D-07 0.00008 0.00003 0.00053 0.00178 12.2 +@ 1 -115.66859913 -1.8D-04 0.00444 0.00135 0.00587 0.01647 3.5 + + + + NWChem DFT Module + ----------------- + + + Test with OLYP + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 38 + number of shells: 20 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.052 local + OPTX Exchange Functional 1.432 non-local + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 7.0 434 + O 0.60 49 7.0 434 + H 0.35 45 8.0 434 + Grid pruning is: on + Number of quadrature shells: 233 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Test with OLYP + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a' + 6 a" 7 a' 8 a' 9 a" 10 a' + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" + + Time after variat. SCF: 3.2 + Time prior to 1st pass: 3.2 + + #quartets = 1.615D+04 #integrals = 1.566D+05 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/bett.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 20851 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/bett.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 11 Max. recs in file = 111204 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 16.05 16049999 + Stack Space remaining (MW): 16.38 16383645 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -115.6686064628 -1.56D+02 2.64D-04 9.50D-05 3.4 + d= 0,ls=0.0,diis 2 -115.6686184229 -1.20D-05 1.56D-04 4.43D-05 3.5 + d= 0,ls=0.0,diis 3 -115.6686205000 -2.08D-06 7.03D-05 2.51D-05 3.6 + d= 0,ls=0.0,diis 4 -115.6686228888 -2.39D-06 1.47D-05 4.47D-07 3.7 + d= 0,ls=0.0,diis 5 -115.6686229310 -4.22D-08 4.02D-06 4.90D-08 3.8 + + + Total DFT energy = -115.668622931007 + One electron energy = -236.721022777362 + Coulomb energy = 96.369935677348 + Exchange-Corr. energy = -15.463106308203 + Nuclear repulsion energy = 40.145570477211 + + Numeric. integr. density = 17.999997868425 + + Total iterative time = 0.6s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.877261D+01 Symmetry=a' + MO Center= 9.0D-02, -7.6D-01, -4.6D-20, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.993069 2 O s + + Vector 2 Occ=2.000000D+00 E=-9.947849D+00 Symmetry=a' + MO Center= 1.0D-02, 6.6D-01, 4.0D-18, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.993754 1 C s + + Vector 3 Occ=2.000000D+00 E=-9.249422D-01 Symmetry=a' + MO Center= -7.6D-02, -5.7D-01, 1.4D-18, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.453957 2 O s 21 -0.412585 2 O s + 16 0.200792 2 O s + + Vector 4 Occ=2.000000D+00 E=-6.085956D-01 Symmetry=a' + MO Center= -4.0D-03, 4.6D-01, -1.4D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.357154 1 C s 6 0.333551 1 C s + 19 0.180771 2 O py 1 -0.178672 1 C s + 21 -0.165150 2 O s + + Vector 5 Occ=2.000000D+00 E=-4.450477D-01 Symmetry=a' + MO Center= -1.5D-01, -9.7D-02, -1.2D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.325344 2 O px 19 0.277229 2 O py + 4 -0.249699 1 C py 33 -0.209979 4 H s + 3 0.197758 1 C px 22 0.166461 2 O px + + Vector 6 Occ=2.000000D+00 E=-3.746953D-01 Symmetry=a" + MO Center= -1.7D-01, 5.7D-01, 5.6D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.429565 1 C pz 20 0.234929 2 O pz + 37 0.208672 6 H s 35 -0.208672 5 H s + 9 0.190625 1 C pz 38 0.163343 6 H s + 36 -0.163343 5 H s + + Vector 7 Occ=2.000000D+00 E=-3.635268D-01 Symmetry=a' + MO Center= 3.0D-01, 2.6D-01, -3.4D-18, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.334086 2 O py 3 -0.330510 1 C px + 4 -0.250266 1 C py 31 -0.242463 3 H s + 23 0.195045 2 O py 7 -0.176532 1 C px + 32 -0.175891 3 H s + + Vector 8 Occ=2.000000D+00 E=-2.770821D-01 Symmetry=a' + MO Center= 1.6D-01, -2.2D-01, -9.3D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.410861 2 O px 21 -0.332322 2 O s + 22 -0.271572 2 O px 3 0.253885 1 C px + 19 0.224886 2 O py 32 0.174755 3 H s + 31 0.174352 3 H s 23 0.161324 2 O py + 33 0.156980 4 H s + + Vector 9 Occ=2.000000D+00 E=-2.059733D-01 Symmetry=a" + MO Center= -1.4D-02, -4.1D-01, -2.5D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.602910 2 O pz 24 0.465882 2 O pz + 36 0.194626 5 H s 38 -0.194626 6 H s + 5 -0.156567 1 C pz + + Vector 10 Occ=0.000000D+00 E= 4.994581D-02 Symmetry=a' + MO Center= -8.1D-01, -7.0D-01, 3.8D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.261912 4 H s 21 1.118745 2 O s + 6 0.554257 1 C s 8 0.503230 1 C py + 22 -0.474101 2 O px 36 -0.410857 5 H s + 38 -0.410857 6 H s 18 -0.275017 2 O px + 32 -0.239600 3 H s 4 0.202381 1 C py + + Vector 11 Occ=0.000000D+00 E= 1.073878D-01 Symmetry=a' + MO Center= -7.4D-02, 9.6D-01, 7.3D-15, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -2.387830 1 C s 38 1.091022 6 H s + 36 1.091022 5 H s 32 1.061926 3 H s + 21 0.652956 2 O s 34 -0.445449 4 H s + 23 0.220784 2 O py 2 -0.218475 1 C s + 8 -0.202718 1 C py 22 -0.187485 2 O px + + Vector 12 Occ=0.000000D+00 E= 1.413099D-01 Symmetry=a' + MO Center= 4.4D-01, 8.6D-01, 3.2D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.676711 3 H s 7 -1.173912 1 C px + 38 -0.651613 6 H s 36 -0.651613 5 H s + 8 -0.507660 1 C py 3 -0.411149 1 C px + 34 -0.329036 4 H s 23 -0.297820 2 O py + 21 -0.183522 2 O s 19 -0.182910 2 O py + + Vector 13 Occ=0.000000D+00 E= 1.516813D-01 Symmetry=a" + MO Center= -4.5D-01, 1.0D+00, -9.4D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.475825 5 H s 38 -1.475825 6 H s + 9 1.286963 1 C pz 5 0.474121 1 C pz + 24 -0.240499 2 O pz + + Vector 14 Occ=0.000000D+00 E= 1.751404D-01 Symmetry=a' + MO Center= -2.3D-02, 2.8D-01, 2.5D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.203857 1 C py 34 0.802289 4 H s + 23 0.773484 2 O py 6 -0.638299 1 C s + 21 0.615458 2 O s 7 -0.613589 1 C px + 32 0.601608 3 H s 36 -0.499616 5 H s + 38 -0.499616 6 H s 19 0.378933 2 O py + + Vector 15 Occ=0.000000D+00 E= 5.067708D-01 Symmetry=a' + MO Center= 7.4D-02, 6.4D-01, 7.9D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.513212 1 C py 4 0.913894 1 C py + 21 -0.876146 2 O s 6 0.555839 1 C s + 2 -0.373623 1 C s 7 0.301412 1 C px + 23 -0.287681 2 O py 34 -0.287265 4 H s + 19 0.284174 2 O py 17 0.163165 2 O s + + Vector 16 Occ=0.000000D+00 E= 5.535426D-01 Symmetry=a' + MO Center= -2.6D-01, 5.7D-01, 6.2D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.622801 1 C px 3 0.725362 1 C px + 31 0.492965 3 H s 32 0.388533 3 H s + 8 -0.345822 1 C py 4 0.235116 1 C py + 21 -0.220665 2 O s 35 -0.199391 5 H s + 37 -0.199391 6 H s 17 0.182392 2 O s + + Vector 17 Occ=0.000000D+00 E= 5.636341D-01 Symmetry=a" + MO Center= 2.3D-01, 5.6D-01, 5.5D-17, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 1.675117 1 C pz 5 -0.723058 1 C pz + 37 -0.409977 6 H s 35 0.409977 5 H s + 38 -0.354869 6 H s 36 0.354869 5 H s + 20 -0.241888 2 O pz 12 0.194628 1 C dxz + + Vector 18 Occ=0.000000D+00 E= 7.343024D-01 Symmetry=a' + MO Center= -3.0D-01, -4.4D-01, -4.9D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.985478 1 C px 32 0.935762 3 H s + 33 0.911644 4 H s 34 -0.741197 4 H s + 38 -0.523340 6 H s 36 -0.523340 5 H s + 3 0.464154 1 C px 18 0.334884 2 O px + 23 0.329485 2 O py 35 0.314559 5 H s + + Vector 19 Occ=0.000000D+00 E= 8.000195D-01 Symmetry=a" + MO Center= -3.7D-01, 9.2D-01, -2.9D-17, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.486231 5 H s 38 -1.486231 6 H s + 9 1.481349 1 C pz 5 -0.835033 1 C pz + 37 0.669128 6 H s 35 -0.669128 5 H s + 24 -0.306733 2 O pz 14 0.241515 1 C dyz + 12 -0.219902 1 C dxz 20 0.196176 2 O pz + + + center of mass + -------------- + x = 0.04666507 y = -0.12996296 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 72.959447015865 0.148635464916 0.000000000000 + 0.148635464916 14.325082506298 0.000000000000 + 0.000000000000 0.000000000000 75.691118480395 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 -0.559531 -0.291172 -0.291172 0.022813 + 1 0 1 0 0.289921 0.222862 0.222862 -0.155803 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.743312 -8.521300 -8.521300 8.299288 + 2 1 1 0 1.575781 0.063422 0.063422 1.448938 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.495578 -25.664899 -25.664899 41.834220 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.078359 -7.915029 -7.915029 5.751698 + + + Parallel integral file used 4 records with 0 large values + + Line search: + step= 1.00 grad=-6.6D-05 hess= 4.2D-05 energy= -115.668623 mode=downhill + new step= 0.78 predicted energy= -115.668625 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.01015919 0.65696429 0.00000000 + 2 O 8.0000 0.09058638 -0.75914106 0.00000000 + 3 H 1.0000 1.04336327 1.03010842 0.00000000 + 4 H 1.0000 -0.82061469 -1.09297679 0.00000000 + 5 H 1.0000 -0.49798910 1.05969245 -0.89703411 + 6 H 1.0000 -0.49798910 1.05969245 0.89703411 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 40.1600862703 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0234639602 -0.1414010836 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + Test with OLYP + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 38 + number of shells: 20 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.052 local + OPTX Exchange Functional 1.432 non-local + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 7.0 434 + O 0.60 49 7.0 434 + H 0.35 45 8.0 434 + Grid pruning is: on + Number of quadrature shells: 233 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Test with OLYP + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a' + 6 a" 7 a' 8 a' 9 a" 10 a' + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" + + Time after variat. SCF: 3.8 + Time prior to 1st pass: 3.8 + + #quartets = 1.615D+04 #integrals = 1.566D+05 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/bett.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 20851 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/bett.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 11 Max. recs in file = 111204 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 16.05 16049999 + Stack Space remaining (MW): 16.38 16383645 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -115.6686240942 -1.56D+02 5.69D-05 4.40D-06 4.0 + d= 0,ls=0.0,diis 2 -115.6686246445 -5.50D-07 3.38D-05 2.09D-06 4.1 + d= 0,ls=0.0,diis 3 -115.6686247437 -9.92D-08 1.52D-05 1.17D-06 4.2 + d= 0,ls=0.0,diis 4 -115.6686248545 -1.11D-07 3.12D-06 1.99D-08 4.3 + + + Total DFT energy = -115.668624854519 + One electron energy = -236.750231206836 + Coulomb energy = 96.385129885836 + Exchange-Corr. energy = -15.463609803797 + Nuclear repulsion energy = 40.160086270278 + + Numeric. integr. density = 17.999997885530 + + Total iterative time = 0.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.877264D+01 Symmetry=a' + MO Center= 9.1D-02, -7.6D-01, 3.3D-19, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.993069 2 O s + + Vector 2 Occ=2.000000D+00 E=-9.947637D+00 Symmetry=a' + MO Center= 1.0D-02, 6.6D-01, 2.9D-18, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.993752 1 C s + + Vector 3 Occ=2.000000D+00 E=-9.249954D-01 Symmetry=a' + MO Center= -7.5D-02, -5.7D-01, 6.7D-18, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 -0.453865 2 O s 21 -0.412620 2 O s + 16 0.200768 2 O s + + Vector 4 Occ=2.000000D+00 E=-6.085703D-01 Symmetry=a' + MO Center= -4.4D-03, 4.6D-01, 4.2D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.357028 1 C s 6 0.333295 1 C s + 19 0.180936 2 O py 1 -0.178607 1 C s + 21 -0.165718 2 O s + + Vector 5 Occ=2.000000D+00 E=-4.451501D-01 Symmetry=a' + MO Center= -1.5D-01, -9.6D-02, -1.5D-18, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.324990 2 O px 19 0.277376 2 O py + 4 -0.249766 1 C py 33 -0.209894 4 H s + 3 0.198048 1 C px 22 0.166389 2 O px + + Vector 6 Occ=2.000000D+00 E=-3.748787D-01 Symmetry=a" + MO Center= -1.7D-01, 5.7D-01, 2.1D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.429621 1 C pz 20 -0.235130 2 O pz + 35 0.208638 5 H s 37 -0.208638 6 H s + 9 -0.190479 1 C pz 38 -0.163169 6 H s + 36 0.163169 5 H s + + Vector 7 Occ=2.000000D+00 E=-3.635687D-01 Symmetry=a' + MO Center= 3.0D-01, 2.5D-01, -1.7D-18, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.334197 2 O py 3 -0.330280 1 C px + 4 -0.250473 1 C py 31 -0.242349 3 H s + 23 0.195044 2 O py 7 -0.176428 1 C px + 32 -0.175802 3 H s + + Vector 8 Occ=2.000000D+00 E=-2.769321D-01 Symmetry=a' + MO Center= 1.6D-01, -2.2D-01, 3.0D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.411008 2 O px 21 0.332272 2 O s + 22 0.271785 2 O px 3 -0.254025 1 C px + 19 -0.224428 2 O py 32 -0.174985 3 H s + 31 -0.174584 3 H s 23 -0.161042 2 O py + 33 -0.157113 4 H s + + Vector 9 Occ=2.000000D+00 E=-2.059138D-01 Symmetry=a" + MO Center= -1.4D-02, -4.1D-01, -1.1D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.602845 2 O pz 24 0.465864 2 O pz + 36 0.194784 5 H s 38 -0.194784 6 H s + 5 -0.156733 1 C pz + + Vector 10 Occ=0.000000D+00 E= 4.976004D-02 Symmetry=a' + MO Center= -8.1D-01, -7.0D-01, -1.2D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.262361 4 H s 21 1.117452 2 O s + 6 0.552207 1 C s 8 0.501032 1 C py + 22 -0.474583 2 O px 36 -0.409590 5 H s + 38 -0.409590 6 H s 18 -0.275726 2 O px + 32 -0.237351 3 H s 4 0.201487 1 C py + + Vector 11 Occ=0.000000D+00 E= 1.075625D-01 Symmetry=a' + MO Center= -6.9D-02, 9.6D-01, -8.0D-17, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.389483 1 C s 36 -1.090772 5 H s + 38 -1.090772 6 H s 32 -1.068848 3 H s + 21 -0.649982 2 O s 34 0.446530 4 H s + 2 0.217943 1 C s 23 -0.217823 2 O py + 8 0.207694 1 C py 22 0.187242 2 O px + + Vector 12 Occ=0.000000D+00 E= 1.413952D-01 Symmetry=a' + MO Center= 4.3D-01, 8.6D-01, -3.0D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.672315 3 H s 7 1.174750 1 C px + 36 0.657884 5 H s 38 0.657884 6 H s + 8 0.506373 1 C py 3 0.411253 1 C px + 34 0.324097 4 H s 23 0.298169 2 O py + 21 0.188652 2 O s 19 0.182777 2 O py + + Vector 13 Occ=0.000000D+00 E= 1.519331D-01 Symmetry=a" + MO Center= -4.5D-01, 1.0D+00, 4.1D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -1.477937 6 H s 36 1.477937 5 H s + 9 1.288608 1 C pz 5 0.473966 1 C pz + 24 -0.240898 2 O pz + + Vector 14 Occ=0.000000D+00 E= 1.754540D-01 Symmetry=a' + MO Center= -2.1D-02, 2.9D-01, 1.0D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.207284 1 C py 34 0.798854 4 H s + 23 0.775379 2 O py 6 -0.645376 1 C s + 21 0.623138 2 O s 7 -0.613456 1 C px + 32 0.602652 3 H s 38 -0.497226 6 H s + 36 -0.497226 5 H s 19 0.379088 2 O py + + Vector 15 Occ=0.000000D+00 E= 5.070108D-01 Symmetry=a' + MO Center= 7.4D-02, 6.4D-01, -4.1D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.510787 1 C py 4 -0.913859 1 C py + 21 0.874851 2 O s 6 -0.554484 1 C s + 2 0.373771 1 C s 7 -0.304633 1 C px + 34 0.286288 4 H s 23 0.285964 2 O py + 19 -0.284896 2 O py 17 -0.163105 2 O s + + Vector 16 Occ=0.000000D+00 E= 5.534941D-01 Symmetry=a' + MO Center= -2.6D-01, 5.7D-01, 6.9D-17, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -1.622659 1 C px 3 0.725060 1 C px + 31 0.492573 3 H s 32 0.388444 3 H s + 8 -0.347812 1 C py 4 0.237105 1 C py + 21 -0.222239 2 O s 35 -0.199358 5 H s + 37 -0.199358 6 H s 17 0.182554 2 O s + + Vector 17 Occ=0.000000D+00 E= 5.635628D-01 Symmetry=a" + MO Center= 2.3D-01, 5.6D-01, 3.6D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.677224 1 C pz 5 0.722755 1 C pz + 35 -0.409899 5 H s 37 0.409899 6 H s + 38 0.356691 6 H s 36 -0.356691 5 H s + 20 0.241738 2 O pz 12 -0.194596 1 C dxz + + Vector 18 Occ=0.000000D+00 E= 7.338672D-01 Symmetry=a' + MO Center= -3.0D-01, -4.5D-01, 1.3D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 -0.981922 1 C px 32 0.931981 3 H s + 33 0.913934 4 H s 34 -0.746263 4 H s + 38 -0.518791 6 H s 36 -0.518791 5 H s + 3 0.461758 1 C px 18 0.336631 2 O px + 23 0.329332 2 O py 37 0.312155 6 H s + + Vector 19 Occ=0.000000D+00 E= 8.004327D-01 Symmetry=a" + MO Center= -3.7D-01, 9.2D-01, 8.7D-15, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.486660 6 H s 36 -1.486660 5 H s + 9 -1.481849 1 C pz 5 0.835355 1 C pz + 37 -0.669125 6 H s 35 0.669125 5 H s + 24 0.306913 2 O pz 14 -0.241619 1 C dyz + 12 0.220111 1 C dxz 20 -0.196534 2 O pz + + + center of mass + -------------- + x = 0.04670596 y = -0.12899881 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 72.873111474631 0.151347326555 0.000000000000 + 0.151347326555 14.321865036310 0.000000000000 + 0.000000000000 0.000000000000 75.610918967307 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 -0.559820 -0.291642 -0.291642 0.023464 + 1 0 1 0 0.288572 0.214986 0.214986 -0.141401 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.742841 -8.521476 -8.521476 8.300111 + 2 1 1 0 1.575967 0.062768 0.062768 1.450431 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.494115 -25.640625 -25.640625 41.787136 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.077554 -7.912306 -7.912306 5.747058 + + + Parallel integral file used 4 records with 0 large values + + + + NWChem DFT Gradient Module + -------------------------- + + + Test with OLYP + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.019198 1.241482 0.000000 0.000219 -0.000505 0.000000 + 2 O 0.171183 -1.434569 0.000000 -0.001551 0.000746 0.000000 + 3 H 1.971671 1.946623 0.000000 0.000406 0.000158 0.000000 + 4 H -1.550737 -2.065427 0.000000 0.001101 0.000256 0.000000 + 5 H -0.941063 2.002528 -1.695149 -0.000087 -0.000327 -0.000185 + 6 H -0.941063 2.002528 1.695149 -0.000087 -0.000327 0.000185 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.23 | + ---------------------------------------- + | WALL | 0.00 | 0.23 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -115.66862485 -2.6D-05 0.00155 0.00053 0.00228 0.00711 5.4 + + + + NWChem DFT Module + ----------------- + + + Test with OLYP + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 38 + number of shells: 20 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.052 local + OPTX Exchange Functional 1.432 non-local + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 7.0 434 + O 0.60 49 7.0 434 + H 0.35 45 8.0 434 + Grid pruning is: on + Number of quadrature shells: 233 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Test with OLYP + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a' + 6 a" 7 a' 8 a' 9 a" 10 a' + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" + + Time after variat. SCF: 4.8 + Time prior to 1st pass: 4.8 + + #quartets = 1.615D+04 #integrals = 1.566D+05 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/bett.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 20851 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/bett.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 11 Max. recs in file = 111204 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 16.05 16049999 + Stack Space remaining (MW): 16.38 16383645 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -115.6686253060 -1.56D+02 1.69D-04 1.82D-05 5.0 + d= 0,ls=0.0,diis 2 -115.6686279436 -2.64D-06 7.73D-05 8.86D-06 5.1 + d= 0,ls=0.0,diis 3 -115.6686282507 -3.07D-07 3.50D-05 5.62D-06 5.2 + d= 0,ls=0.0,diis 4 -115.6686287646 -5.14D-07 3.34D-06 2.51D-08 5.3 + + + Total DFT energy = -115.668628764646 + One electron energy = -236.675189813269 + Coulomb energy = 96.347972164990 + Exchange-Corr. energy = -15.461947814559 + Nuclear repulsion energy = 40.120536698192 + + Numeric. integr. density = 17.999997730705 + + Total iterative time = 0.5s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.877288D+01 Symmetry=a' + MO Center= 9.2D-02, -7.6D-01, -5.1D-19, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 -0.993071 2 O s + + Vector 2 Occ=2.000000D+00 E=-9.947709D+00 Symmetry=a' + MO Center= 1.0D-02, 6.6D-01, 1.7D-18, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 0.993753 1 C s + + Vector 3 Occ=2.000000D+00 E=-9.241620D-01 Symmetry=a' + MO Center= -7.4D-02, -5.7D-01, 9.5D-19, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.453928 2 O s 21 0.413322 2 O s + 16 -0.200806 2 O s + + Vector 4 Occ=2.000000D+00 E=-6.084406D-01 Symmetry=a' + MO Center= -3.9D-03, 4.6D-01, -4.4D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.357267 1 C s 6 0.333818 1 C s + 19 0.179519 2 O py 1 -0.178740 1 C s + 21 -0.166214 2 O s + + Vector 5 Occ=2.000000D+00 E=-4.446090D-01 Symmetry=a' + MO Center= -1.5D-01, -1.0D-01, 1.7D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.325480 2 O px 19 -0.276775 2 O py + 4 0.248164 1 C py 33 0.210000 4 H s + 3 -0.199480 1 C px 22 -0.166919 2 O px + + Vector 6 Occ=2.000000D+00 E=-3.746985D-01 Symmetry=a" + MO Center= -1.7D-01, 5.7D-01, -4.4D-17, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 -0.429809 1 C pz 20 -0.234030 2 O pz + 35 0.208951 5 H s 37 -0.208951 6 H s + 9 -0.190683 1 C pz 36 0.163511 5 H s + 38 -0.163511 6 H s + + Vector 7 Occ=2.000000D+00 E=-3.632425D-01 Symmetry=a' + MO Center= 3.0D-01, 2.5D-01, -2.8D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 -0.335375 2 O py 3 0.329454 1 C px + 4 0.251516 1 C py 31 0.242259 3 H s + 23 -0.195787 2 O py 7 0.176119 1 C px + 32 0.175883 3 H s + + Vector 8 Occ=2.000000D+00 E=-2.773263D-01 Symmetry=a' + MO Center= 1.6D-01, -2.2D-01, -5.7D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.410835 2 O px 21 0.332602 2 O s + 22 0.271470 2 O px 3 -0.254069 1 C px + 19 -0.224169 2 O py 32 -0.174415 3 H s + 31 -0.174304 3 H s 23 -0.160640 2 O py + 33 -0.157508 4 H s + + Vector 9 Occ=2.000000D+00 E=-2.059370D-01 Symmetry=a" + MO Center= -1.2D-02, -4.2D-01, 2.2D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.603292 2 O pz 24 0.465981 2 O pz + 38 -0.194327 6 H s 36 0.194327 5 H s + 5 -0.156109 1 C pz + + Vector 10 Occ=0.000000D+00 E= 4.939144D-02 Symmetry=a' + MO Center= -8.1D-01, -7.0D-01, 1.6D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.260029 4 H s 21 1.114927 2 O s + 6 0.547263 1 C s 8 0.500602 1 C py + 22 -0.475539 2 O px 38 -0.406184 6 H s + 36 -0.406184 5 H s 18 -0.277151 2 O px + 32 -0.237424 3 H s 4 0.201584 1 C py + + Vector 11 Occ=0.000000D+00 E= 1.073735D-01 Symmetry=a' + MO Center= -7.7D-02, 9.7D-01, -2.4D-14, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -2.392038 1 C s 36 1.095103 5 H s + 38 1.095103 6 H s 32 1.058237 3 H s + 21 0.647259 2 O s 34 -0.437703 4 H s + 23 0.222244 2 O py 2 -0.218557 1 C s + 8 -0.202509 1 C py 22 -0.186189 2 O px + + Vector 12 Occ=0.000000D+00 E= 1.411626D-01 Symmetry=a' + MO Center= 4.3D-01, 8.5D-01, 4.7D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.674761 3 H s 7 -1.167632 1 C px + 38 -0.642926 6 H s 36 -0.642926 5 H s + 8 -0.518507 1 C py 3 -0.408921 1 C px + 34 -0.339240 4 H s 23 -0.303825 2 O py + 19 -0.186787 2 O py 21 -0.185109 2 O s + + Vector 13 Occ=0.000000D+00 E= 1.518139D-01 Symmetry=a" + MO Center= -4.5D-01, 1.0D+00, 1.9D-14, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.477535 6 H s 36 -1.477535 5 H s + 9 -1.287942 1 C pz 5 -0.473943 1 C pz + 24 0.240126 2 O pz + + Vector 14 Occ=0.000000D+00 E= 1.746138D-01 Symmetry=a' + MO Center= -1.7D-02, 2.9D-01, -3.8D-16, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.195994 1 C py 34 0.792158 4 H s + 23 0.768553 2 O py 6 -0.630324 1 C s + 7 -0.627832 1 C px 32 0.619983 3 H s + 21 0.614325 2 O s 36 -0.508977 5 H s + 38 -0.508977 6 H s 19 0.377489 2 O py + + Vector 15 Occ=0.000000D+00 E= 5.064756D-01 Symmetry=a' + MO Center= 7.3D-02, 6.4D-01, -2.8D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.514423 1 C py 4 -0.912485 1 C py + 21 0.876500 2 O s 6 -0.554854 1 C s + 2 0.372266 1 C s 7 -0.307055 1 C px + 23 0.289876 2 O py 34 0.288921 4 H s + 19 -0.283514 2 O py 17 -0.162300 2 O s + + Vector 16 Occ=0.000000D+00 E= 5.533263D-01 Symmetry=a' + MO Center= -2.6D-01, 5.7D-01, -3.6D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.621396 1 C px 3 -0.724503 1 C px + 31 -0.492738 3 H s 32 -0.388485 3 H s + 8 0.349682 1 C py 4 -0.238544 1 C py + 21 0.222990 2 O s 37 0.199096 6 H s + 35 0.199096 5 H s 17 -0.182965 2 O s + + Vector 17 Occ=0.000000D+00 E= 5.634953D-01 Symmetry=a" + MO Center= 2.3D-01, 5.6D-01, 3.7D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.674573 1 C pz 5 0.722145 1 C pz + 35 -0.410345 5 H s 37 0.410345 6 H s + 36 -0.354747 5 H s 38 0.354747 6 H s + 20 0.242375 2 O pz 12 -0.194518 1 C dxz + + Vector 18 Occ=0.000000D+00 E= 7.334305D-01 Symmetry=a' + MO Center= -3.1D-01, -4.6D-01, -5.8D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.974222 1 C px 32 -0.920248 3 H s + 33 -0.917841 4 H s 34 0.754510 4 H s + 38 0.513977 6 H s 36 0.513977 5 H s + 3 -0.457833 1 C px 18 -0.339572 2 O px + 23 -0.328502 2 O py 35 -0.309929 5 H s + + Vector 19 Occ=0.000000D+00 E= 8.003834D-01 Symmetry=a" + MO Center= -3.7D-01, 9.2D-01, 4.5D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -1.487191 6 H s 36 1.487191 5 H s + 9 1.483578 1 C pz 5 -0.836238 1 C pz + 37 0.668730 6 H s 35 -0.668730 5 H s + 24 -0.307310 2 O pz 14 0.241702 1 C dyz + 12 -0.219797 1 C dxz 20 0.196180 2 O pz + + + center of mass + -------------- + x = 0.04797628 y = -0.13004705 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 73.035910038207 0.222328611981 0.000000000000 + 0.222328611981 14.337523974661 0.000000000000 + 0.000000000000 0.000000000000 75.787733073282 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 -0.560495 -0.301495 -0.301495 0.042496 + 1 0 1 0 0.291698 0.224451 0.224451 -0.157204 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.743428 -8.527158 -8.527158 8.310888 + 2 1 1 0 1.574758 0.081787 0.081787 1.411184 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.497374 -25.687254 -25.687254 41.877134 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.078820 -7.913347 -7.913347 5.747873 + + + Parallel integral file used 4 records with 0 large values + + Line search: + step= 1.00 grad=-1.0D-05 hess= 6.2D-06 energy= -115.668629 mode=accept + new step= 1.00 predicted energy= -115.668629 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.01004232 0.65745051 0.00000000 + 2 O 8.0000 0.09210859 -0.76068303 0.00000000 + 3 H 1.0000 1.04298241 1.03001737 0.00000000 + 4 H 1.0000 -0.82151478 -1.09306402 0.00000000 + 5 H 1.0000 -0.49805128 1.06030946 -0.89709774 + 6 H 1.0000 -0.49805128 1.06030946 0.89709774 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 40.1205366982 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0424955297 -0.1572042787 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + Test with OLYP + + + + The DFT is already converged + + Total DFT energy = -115.668628764646 + + + + NWChem DFT Gradient Module + -------------------------- + + + Test with OLYP + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.018977 1.242401 0.000000 0.000087 0.000442 0.000000 + 2 O 0.174060 -1.437482 0.000000 0.000390 -0.000105 0.000000 + 3 H 1.970951 1.946451 0.000000 0.000179 0.000008 0.000000 + 4 H -1.552438 -2.065591 0.000000 -0.000444 -0.000070 0.000000 + 5 H -0.941180 2.003694 -1.695269 -0.000106 -0.000137 -0.000236 + 6 H -0.941180 2.003694 1.695269 -0.000106 -0.000137 0.000236 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.23 | + ---------------------------------------- + | WALL | 0.00 | 0.23 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -115.66862876 -3.9D-06 0.00044 0.00021 0.00115 0.00291 6.5 + ok ok ok + + + NWChem DFT Module + ----------------- + + + Test with OLYP + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 38 + number of shells: 20 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + Slater Exchange Functional 1.052 local + OPTX Exchange Functional 1.432 non-local + Lee-Yang-Parr Correlation Functional 1.000 + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 7.0 434 + O 0.60 49 7.0 434 + H 0.35 45 8.0 434 + Grid pruning is: on + Number of quadrature shells: 233 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Test with OLYP + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a' + 6 a" 7 a' 8 a' 9 a" 10 a' + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" + + Time after variat. SCF: 5.8 + Time prior to 1st pass: 5.8 + + #quartets = 1.615D+04 #integrals = 1.565D+05 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/bett.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 20851 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/bett.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 11 Max. recs in file = 111204 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 16.05 16049999 + Stack Space remaining (MW): 16.38 16383645 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -115.6686293463 -1.56D+02 3.54D-05 1.00D-06 6.0 + d= 0,ls=0.0,diis 2 -115.6686294773 -1.31D-07 1.78D-05 5.12D-07 6.1 + d= 0,ls=0.0,diis 3 -115.6686295041 -2.68D-08 8.16D-06 2.32D-07 6.2 + + + Total DFT energy = -115.668629504132 + One electron energy = -236.691569554295 + Coulomb energy = 96.355160749345 + Exchange-Corr. energy = -15.462262953819 + Nuclear repulsion energy = 40.130042254637 + + Numeric. integr. density = 17.999997737562 + + Total iterative time = 0.4s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.877289D+01 Symmetry=a' + MO Center= 9.2D-02, -7.6D-01, 4.8D-20, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.993070 2 O s + + Vector 2 Occ=2.000000D+00 E=-9.947652D+00 Symmetry=a' + MO Center= 9.9D-03, 6.6D-01, -7.0D-18, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.993753 1 C s + + Vector 3 Occ=2.000000D+00 E=-9.243890D-01 Symmetry=a' + MO Center= -7.4D-02, -5.7D-01, 2.9D-18, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.453924 2 O s 21 0.413162 2 O s + 16 -0.200798 2 O s + + Vector 4 Occ=2.000000D+00 E=-6.084976D-01 Symmetry=a' + MO Center= -4.0D-03, 4.6D-01, 1.1D-16, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.357220 1 C s 6 -0.333685 1 C s + 19 -0.179746 2 O py 1 0.178718 1 C s + 21 0.166049 2 O s + + Vector 5 Occ=2.000000D+00 E=-4.447684D-01 Symmetry=a' + MO Center= -1.5D-01, -9.9D-02, -1.2D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.325397 2 O px 19 -0.276986 2 O py + 4 0.248503 1 C py 33 0.210007 4 H s + 3 -0.199171 1 C px 22 -0.166813 2 O px + + Vector 6 Occ=2.000000D+00 E=-3.747193D-01 Symmetry=a" + MO Center= -1.7D-01, 5.7D-01, 3.8D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.429778 1 C pz 20 0.234325 2 O pz + 35 -0.208866 5 H s 37 0.208866 6 H s + 9 0.190660 1 C pz 38 0.163421 6 H s + 36 -0.163421 5 H s + + Vector 7 Occ=2.000000D+00 E=-3.632951D-01 Symmetry=a' + MO Center= 3.0D-01, 2.5D-01, -4.3D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.335280 2 O py 3 -0.329468 1 C px + 4 -0.251378 1 C py 31 -0.242150 3 H s + 23 0.195742 2 O py 7 -0.176165 1 C px + 32 -0.175757 3 H s + + Vector 8 Occ=2.000000D+00 E=-2.773036D-01 Symmetry=a' + MO Center= 1.6D-01, -2.2D-01, 2.9D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 -0.410781 2 O px 21 -0.332494 2 O s + 22 -0.271444 2 O px 3 0.254313 1 C px + 19 0.223944 2 O py 32 0.174675 3 H s + 31 0.174538 3 H s 23 0.160530 2 O py + 33 0.157469 4 H s + + Vector 9 Occ=2.000000D+00 E=-2.059769D-01 Symmetry=a" + MO Center= -1.3D-02, -4.1D-01, 2.0D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.603175 2 O pz 24 0.465901 2 O pz + 38 -0.194497 6 H s 36 0.194497 5 H s + 5 -0.156277 1 C pz + + Vector 10 Occ=0.000000D+00 E= 4.948766D-02 Symmetry=a' + MO Center= -8.1D-01, -7.0D-01, -1.0D-15, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 1.260896 4 H s 21 -1.115813 2 O s + 6 -0.547666 1 C s 8 -0.500774 1 C py + 22 0.475568 2 O px 36 0.406409 5 H s + 38 0.406409 6 H s 18 0.276965 2 O px + 32 0.237541 3 H s 4 -0.201423 1 C py + + Vector 11 Occ=0.000000D+00 E= 1.074201D-01 Symmetry=a' + MO Center= -7.6D-02, 9.7D-01, 1.2D-14, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 -2.392583 1 C s 38 1.095001 6 H s + 36 1.095001 5 H s 32 1.059436 3 H s + 21 0.647454 2 O s 34 -0.438298 4 H s + 23 0.221889 2 O py 2 -0.218432 1 C s + 8 -0.203583 1 C py 22 -0.186164 2 O px + + Vector 12 Occ=0.000000D+00 E= 1.412070D-01 Symmetry=a' + MO Center= 4.3D-01, 8.5D-01, -4.5D-16, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.674918 3 H s 7 1.168537 1 C px + 36 0.644528 5 H s 38 0.644528 6 H s + 8 0.516740 1 C py 3 0.409277 1 C px + 34 0.337666 4 H s 23 0.302882 2 O py + 19 0.186169 2 O py 21 0.184991 2 O s + + Vector 13 Occ=0.000000D+00 E= 1.518980D-01 Symmetry=a" + MO Center= -4.5D-01, 1.0D+00, -8.3D-15, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.477846 5 H s 38 1.477846 6 H s + 9 -1.288033 1 C pz 5 -0.473978 1 C pz + 24 0.240384 2 O pz + + Vector 14 Occ=0.000000D+00 E= 1.748328D-01 Symmetry=a' + MO Center= -1.8D-02, 2.9D-01, -2.6D-15, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 -1.198662 1 C py 34 -0.793233 4 H s + 23 -0.769741 2 O py 6 0.631641 1 C s + 7 0.625903 1 C px 32 -0.617004 3 H s + 21 -0.616230 2 O s 36 0.508232 5 H s + 38 0.508232 6 H s 19 -0.377672 2 O py + + Vector 15 Occ=0.000000D+00 E= 5.065836D-01 Symmetry=a' + MO Center= 7.4D-02, 6.4D-01, 3.3D-16, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.514010 1 C py 4 -0.912449 1 C py + 21 0.876241 2 O s 6 -0.554510 1 C s + 2 0.372637 1 C s 7 -0.307711 1 C px + 23 0.289234 2 O py 34 0.288744 4 H s + 19 -0.283780 2 O py 17 -0.162302 2 O s + + Vector 16 Occ=0.000000D+00 E= 5.533408D-01 Symmetry=a' + MO Center= -2.6D-01, 5.7D-01, -2.0D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.621192 1 C px 3 -0.724442 1 C px + 31 -0.492660 3 H s 32 -0.388309 3 H s + 8 0.350313 1 C py 4 -0.239057 1 C py + 21 0.223098 2 O s 37 0.199105 6 H s + 35 0.199105 5 H s 17 -0.183006 2 O s + + Vector 17 Occ=0.000000D+00 E= 5.634690D-01 Symmetry=a" + MO Center= 2.3D-01, 5.6D-01, 1.2D-15, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.674638 1 C pz 5 0.722000 1 C pz + 35 -0.410367 5 H s 37 0.410367 6 H s + 38 0.354828 6 H s 36 -0.354828 5 H s + 20 0.242446 2 O pz 12 -0.194394 1 C dxz + + Vector 18 Occ=0.000000D+00 E= 7.335668D-01 Symmetry=a' + MO Center= -3.1D-01, -4.6D-01, -5.3D-17, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.975446 1 C px 32 -0.922787 3 H s + 33 -0.917192 4 H s 34 0.753042 4 H s + 36 0.514523 5 H s 38 0.514523 6 H s + 3 -0.458464 1 C px 18 -0.339082 2 O px + 23 -0.329039 2 O py 37 -0.309980 6 H s + + Vector 19 Occ=0.000000D+00 E= 8.004471D-01 Symmetry=a" + MO Center= -3.7D-01, 9.2D-01, 4.8D-16, r^2= 2.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.487480 5 H s 38 -1.487480 6 H s + 9 1.483701 1 C pz 5 -0.836266 1 C pz + 37 0.668743 6 H s 35 -0.668743 5 H s + 24 -0.307086 2 O pz 14 0.241905 1 C dyz + 12 -0.219685 1 C dxz 20 0.195948 2 O pz + + + center of mass + -------------- + x = 0.04772588 y = -0.13016481 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 73.003443630553 0.218219813585 0.000000000000 + 0.218219813585 14.329016244363 0.000000000000 + 0.000000000000 0.000000000000 75.753135926087 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 -0.560459 -0.299618 -0.299618 0.038777 + 1 0 1 0 0.291110 0.224994 0.224994 -0.158879 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.743947 -8.524952 -8.524952 8.305956 + 2 1 1 0 1.574645 0.080845 0.080845 1.412956 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.495953 -25.679809 -25.679809 41.863665 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.078953 -7.911831 -7.911831 5.744710 + + + Parallel integral file used 5 records with 0 large values + + Line search: + step= 1.00 grad=-1.1D-06 hess= 3.6D-07 energy= -115.668630 mode=accept + new step= 1.00 predicted energy= -115.668630 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.00993648 0.65710694 0.00000000 + 2 O 8.0000 0.09190307 -0.76056420 0.00000000 + 3 H 1.0000 1.04279346 1.02998927 0.00000000 + 4 H 1.0000 -0.82124664 -1.09304220 0.00000000 + 5 H 1.0000 -0.49793520 1.06042498 -0.89685081 + 6 H 1.0000 -0.49793520 1.06042498 0.89685081 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 40.1300422546 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0387768868 -0.1588787028 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + Test with OLYP + + + + The DFT is already converged + + Total DFT energy = -115.668629504132 + + + + NWChem DFT Gradient Module + -------------------------- + + + Test with OLYP + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.018777 1.241752 0.000000 -0.000011 0.000151 0.000000 + 2 O 0.173672 -1.437258 0.000000 0.000034 0.000002 0.000000 + 3 H 1.970594 1.946397 0.000000 0.000167 0.000045 0.000000 + 4 H -1.551931 -2.065550 0.000000 -0.000093 0.000055 0.000000 + 5 H -0.940961 2.003913 -1.694802 -0.000049 -0.000127 -0.000136 + 6 H -0.940961 2.003913 1.694802 -0.000049 -0.000127 0.000136 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.23 | + ---------------------------------------- + | WALL | 0.00 | 0.23 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 4 -115.66862950 -7.4D-07 0.00017 0.00009 0.00031 0.00065 7.4 ok ok ok ok - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.41997 0.00006 - 2 Stretch 1 3 1.09790 0.00003 - 3 Stretch 1 5 1.10671 0.00003 - 4 Stretch 1 6 1.10671 0.00003 - 5 Stretch 2 4 0.97181 0.00008 - 6 Bend 1 2 4 106.74099 -0.00002 - 7 Bend 2 1 3 106.53511 0.00002 - 8 Bend 2 1 5 113.04459 0.00000 - 9 Bend 2 1 6 113.04459 0.00000 - 10 Bend 3 1 5 107.89213 -0.00001 - 11 Bend 3 1 6 107.89213 -0.00001 - 12 Bend 5 1 6 108.18811 0.00000 - 13 Torsion 3 1 2 4 180.00000 0.00000 - 14 Torsion 4 2 1 5 -61.66917 0.00000 - 15 Torsion 4 2 1 6 61.66917 0.00000 - - ---------------------- Optimization converged ---------------------- @@ -2543,117 +3204,63 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -115.66863007 -3.9D-07 0.00008 0.00003 0.00053 0.00178 12.2 +@ 4 -115.66862950 -7.4D-07 0.00017 0.00009 0.00031 0.00065 7.4 ok ok ok ok - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.41997 0.00006 - 2 Stretch 1 3 1.09790 0.00003 - 3 Stretch 1 5 1.10671 0.00003 - 4 Stretch 1 6 1.10671 0.00003 - 5 Stretch 2 4 0.97181 0.00008 - 6 Bend 1 2 4 106.74099 -0.00002 - 7 Bend 2 1 3 106.53511 0.00002 - 8 Bend 2 1 5 113.04459 0.00000 - 9 Bend 2 1 6 113.04459 0.00000 - 10 Bend 3 1 5 107.89213 -0.00001 - 11 Bend 3 1 6 107.89213 -0.00001 - 12 Bend 5 1 6 108.18811 0.00000 - 13 Torsion 3 1 2 4 180.00000 0.00000 - 14 Torsion 4 2 1 5 -61.66917 0.00000 - 15 Torsion 4 2 1 6 61.66917 0.00000 - - - Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.00975858 0.65681940 0.00000000 - 2 O 8.0000 0.09189197 -0.76077625 0.00000000 - 3 H 1.0000 1.04241716 1.02963873 0.00000000 - 4 H 1.0000 -0.82098346 -1.09406301 0.00000000 - 5 H 1.0000 -0.49778414 1.06136044 -0.89641793 - 6 H 1.0000 -0.49778414 1.06136044 0.89641793 - + 1 C 6.0000 0.00993648 0.65710694 0.00000000 + 2 O 8.0000 0.09190307 -0.76056420 0.00000000 + 3 H 1.0000 1.04279346 1.02998927 0.00000000 + 4 H 1.0000 -0.82124664 -1.09304220 0.00000000 + 5 H 1.0000 -0.49793520 1.06042498 -0.89685081 + 6 H 1.0000 -0.49793520 1.06042498 0.89685081 + Atomic Mass ----------- - + C 12.000000 O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 40.1301276611 + + Effective nuclear repulsion energy (a.u.) 40.1300422546 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0369491461 -0.1644004032 0.0000000000 - + 0.0387768868 -0.1588787028 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - Final and change from initial internal coordinates - -------------------------------------------------- - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Change - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.41997 -0.00297 - 2 Stretch 1 3 1.09790 0.00836 - 3 Stretch 1 5 1.10671 0.00998 - 4 Stretch 1 6 1.10671 0.00998 - 5 Stretch 2 4 0.97181 0.00181 - 6 Bend 1 2 4 106.74099 -0.64891 - 7 Bend 2 1 3 106.53511 0.25712 - 8 Bend 2 1 5 113.04459 0.75447 - 9 Bend 2 1 6 113.04459 0.75447 - 10 Bend 3 1 5 107.89213 -0.62237 - 11 Bend 3 1 6 107.89213 -0.62237 - 12 Bend 5 1 6 108.18811 -0.61486 - 13 Torsion 3 1 2 4 180.00000 0.00000 - 14 Torsion 4 2 1 5 -61.66917 -0.17328 - 15 Torsion 4 2 1 6 61.66917 0.17328 - ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 O | 1 C | 2.68336 | 1.41997 - 3 H | 1 C | 2.07472 | 1.09790 - 4 H | 2 O | 1.83646 | 0.97181 - 5 H | 1 C | 2.09139 | 1.10672 - 6 H | 1 C | 2.09139 | 1.10672 + 2 O | 1 C | 2.68348 | 1.42004 + 3 H | 1 C | 2.07512 | 1.09811 + 4 H | 2 O | 1.83642 | 0.97179 + 5 H | 1 C | 2.09149 | 1.10677 + 6 H | 1 C | 2.09149 | 1.10677 ------------------------------------------------------------------------------ number of included internuclear distances: 5 ============================================================================== @@ -2666,12 +3273,12 @@ File balance: exchanges= 0 moved= 0 time= 0.0 center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 2 O | 1 C | 3 H | 106.54 - 2 O | 1 C | 5 H | 113.04 - 2 O | 1 C | 6 H | 113.04 - 3 H | 1 C | 5 H | 107.89 - 3 H | 1 C | 6 H | 107.89 - 5 H | 1 C | 6 H | 108.19 - 1 C | 2 O | 4 H | 106.74 + 2 O | 1 C | 5 H | 112.97 + 2 O | 1 C | 6 H | 112.97 + 3 H | 1 C | 5 H | 107.93 + 3 H | 1 C | 6 H | 107.93 + 5 H | 1 C | 6 H | 108.26 + 1 C | 2 O | 4 H | 106.70 ------------------------------------------------------------------------------ number of included internuclear angles: 7 ============================================================================== @@ -2679,26 +3286,26 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 9.5s wall: 12.1s - - + Task times cpu: 6.6s wall: 7.4s + + NWChem Input Module ------------------- - - + + Test with B3LYP --------------- - - + + NWChem Geometry Optimization ---------------------------- - - - - + + + + Test with B3LYP - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -2715,80 +3322,73 @@ File balance: exchanges= 0 moved= 0 time= 0.0 initial variable to follow (vardir) = 0 follow first negative mode (firstneg) = T apply conjugacy (opcg) = F - source of zmatrix = autoz + source of zmatrix = ------------------- Energy Minimization ------------------- - - Names of Z-matrix variables - 1 2 3 4 5 - 6 7 8 9 10 - 11 12 13 14 15 - - Variables with the same non-blank name are constrained to be equal - - + Using old Hessian from previous optimization -------- Step 0 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.00975858 0.65681940 0.00000000 - 2 O 8.0000 0.09189197 -0.76077625 0.00000000 - 3 H 1.0000 1.04241716 1.02963873 0.00000000 - 4 H 1.0000 -0.82098346 -1.09406301 0.00000000 - 5 H 1.0000 -0.49778414 1.06136044 -0.89641793 - 6 H 1.0000 -0.49778414 1.06136044 0.89641793 - + 1 C 6.0000 0.00993648 0.65710694 0.00000000 + 2 O 8.0000 0.09190307 -0.76056420 0.00000000 + 3 H 1.0000 1.04279346 1.02998927 0.00000000 + 4 H 1.0000 -0.82124664 -1.09304220 0.00000000 + 5 H 1.0000 -0.49793520 1.06042498 -0.89685081 + 6 H 1.0000 -0.49793520 1.06042498 0.89685081 + Atomic Mass ----------- - + C 12.000000 O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 40.1301276611 + + Effective nuclear repulsion energy (a.u.) 40.1300422546 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0369491461 -0.1644004032 0.0000000000 - + 0.0387768868 -0.1588787028 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - + + NWChem DFT Module ----------------- - - + + Test with B3LYP - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -2806,7 +3406,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -2815,11 +3415,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - WARNING: Sum of nonlocal correlation is 0.810000000000000 - Sum of components do not equal unity or 0. - WARNING: Sum of nonlocal exchange is 0.920000000000000 - Sum of components do not equal unity or 0. - + Grid Information ---------------- Grid used for XC integration: medium @@ -2833,7 +3429,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 233 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -2848,7 +3444,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -2856,280 +3452,285 @@ File balance: exchanges= 0 moved= 0 time= 0.0 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 1.85D+01 Loading old vectors from job with title : Test with OLYP - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a' 6 a" 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" - - Time after variat. SCF: 10.1 - Time prior to 1st pass: 10.1 - #quartets = 1.615D+04 #integrals = 1.566D+05 #direct = 0.0% #cached =100.0% + Time after variat. SCF: 6.6 + Time prior to 1st pass: 6.6 + + #quartets = 1.615D+04 #integrals = 1.565D+05 #direct = 0.0% #cached =100.0% - Integral file = /state/partition2/bett.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/bett.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 62100 + Max. records in memory = 3 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = /state/partition2/bett.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/bett.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 331181 + Max. records in memory = 11 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12773229 - Stack Space remaining (MW): 13.11 13106845 + Heap Space remaining (MW): 16.05 16049999 + Stack Space remaining (MW): 16.38 16383645 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -115.7133794794 -1.56D+02 2.16D-03 1.12D-02 10.5 - d= 0,ls=0.0,diis 2 -115.7142437780 -8.64D-04 7.57D-04 7.08D-04 10.7 - d= 0,ls=0.0,diis 3 -115.7142094625 3.43D-05 4.32D-04 1.10D-03 10.9 - d= 0,ls=0.0,diis 4 -115.7143149209 -1.05D-04 4.89D-05 8.06D-06 11.1 - d= 0,ls=0.0,diis 5 -115.7143155644 -6.43D-07 1.85D-05 9.18D-07 11.3 - d= 0,ls=0.0,diis 6 -115.7143156710 -1.07D-07 2.63D-06 2.60D-08 11.5 + d= 0,ls=0.0,diis 1 -115.7133780405 -1.56D+02 2.16D-03 1.12D-02 6.8 + d= 0,ls=0.0,diis 2 -115.7142412899 -8.63D-04 7.66D-04 7.29D-04 6.9 + d= 0,ls=0.0,diis 3 -115.7142065593 3.47D-05 4.36D-04 1.13D-03 7.1 + d= 0,ls=0.0,diis 4 -115.7143144188 -1.08D-04 4.94D-05 8.17D-06 7.2 + d= 0,ls=0.0,diis 5 -115.7143150738 -6.55D-07 1.86D-05 9.27D-07 7.3 + d= 0,ls=0.0,diis 6 -115.7143151815 -1.08D-07 2.61D-06 2.57D-08 7.4 - Total DFT energy = -115.714315671021 - One electron energy = -236.671201028312 - Coulomb energy = 96.326673899613 - Exchange-Corr. energy = -15.499916203374 - Nuclear repulsion energy = 40.130127661053 + Total DFT energy = -115.714315181515 + One electron energy = -236.671463400441 + Coulomb energy = 96.326962463800 + Exchange-Corr. energy = -15.499856499512 + Nuclear repulsion energy = 40.130042254637 - Numeric. integr. density = 17.999997706953 + Numeric. integr. density = 17.999997720609 + + Total iterative time = 0.8s - Total iterative time = 1.3s - DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 2 Occ=2.000000D+00 E=-1.022635D+01 Symmetry=a' - MO Center= 9.8D-03, 6.6D-01, 9.7D-19, r^2= 2.8D-02 + + Vector 1 Occ=2.000000D+00 E=-1.914158D+01 Symmetry=a' + MO Center= 9.2D-02, -7.6D-01, 2.4D-19, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.992906 1 C s - - Vector 3 Occ=2.000000D+00 E=-1.010700D+00 Symmetry=a' - MO Center= -6.9D-02, -5.8D-01, -1.0D-18, r^2= 5.9D-01 + 16 -0.992813 2 O s + + Vector 2 Occ=2.000000D+00 E=-1.022639D+01 Symmetry=a' + MO Center= 9.9D-03, 6.6D-01, -4.3D-18, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.451859 2 O s 21 -0.426551 2 O s - 16 0.202540 2 O s - - Vector 4 Occ=2.000000D+00 E=-6.767050D-01 Symmetry=a' - MO Center= -4.1D-03, 4.8D-01, 1.9D-17, r^2= 1.5D+00 + 1 0.992906 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.010679D+00 Symmetry=a' + MO Center= -6.9D-02, -5.7D-01, -9.9D-18, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.361337 1 C s 6 0.333561 1 C s - 1 -0.179963 1 C s 19 0.179008 2 O py - 21 -0.173677 2 O s - - Vector 5 Occ=2.000000D+00 E=-5.018198D-01 Symmetry=a' - MO Center= -1.4D-01, -1.2D-01, 8.0D-17, r^2= 1.5D+00 + 17 0.451816 2 O s 21 0.426511 2 O s + 16 -0.202525 2 O s + + Vector 4 Occ=2.000000D+00 E=-6.766247D-01 Symmetry=a' + MO Center= -4.1D-03, 4.8D-01, 1.2D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.335789 2 O px 19 -0.263085 2 O py - 4 0.236497 1 C py 33 0.207812 4 H s - 3 -0.207475 1 C px 22 -0.177467 2 O px - - Vector 6 Occ=2.000000D+00 E=-4.329290D-01 Symmetry=a" - MO Center= -1.6D-01, 5.3D-01, 1.4D-17, r^2= 1.4D+00 + 2 0.361358 1 C s 6 0.333655 1 C s + 1 -0.179970 1 C s 19 0.178967 2 O py + 21 -0.173847 2 O s + + Vector 5 Occ=2.000000D+00 E=-5.017196D-01 Symmetry=a' + MO Center= -1.4D-01, -1.2D-01, 3.3D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.423135 1 C pz 20 0.256083 2 O pz - 37 0.201934 6 H s 35 -0.201934 5 H s - 9 0.185183 1 C pz 38 0.163815 6 H s - 36 -0.163815 5 H s 24 0.161902 2 O pz - - Vector 7 Occ=2.000000D+00 E=-4.180760D-01 Symmetry=a' - MO Center= 3.0D-01, 2.1D-01, -1.0D-17, r^2= 1.5D+00 + 18 0.336089 2 O px 19 0.262545 2 O py + 4 -0.236093 1 C py 33 -0.207789 4 H s + 3 0.207789 1 C px 22 0.177639 2 O px + + Vector 6 Occ=2.000000D+00 E=-4.330334D-01 Symmetry=a" + MO Center= -1.6D-01, 5.3D-01, -2.8D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.352951 2 O py 3 0.314816 1 C px - 4 0.263838 1 C py 31 0.233136 3 H s - 23 -0.206192 2 O py 32 0.175303 3 H s - 7 0.167603 1 C px - - Vector 8 Occ=2.000000D+00 E=-3.316872D-01 Symmetry=a' - MO Center= 1.6D-01, -1.8D-01, 2.1D-17, r^2= 1.7D+00 + 5 -0.423157 1 C pz 20 -0.255880 2 O pz + 37 -0.201999 6 H s 35 0.201999 5 H s + 9 -0.185111 1 C pz 38 -0.163842 6 H s + 36 0.163842 5 H s 24 -0.161769 2 O pz + + Vector 7 Occ=2.000000D+00 E=-4.180643D-01 Symmetry=a' + MO Center= 3.0D-01, 2.1D-01, -7.1D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.406683 2 O px 21 -0.327161 2 O s - 22 -0.274410 2 O px 3 0.269923 1 C px - 19 0.217163 2 O py 32 0.178856 3 H s - 31 0.178021 3 H s 23 0.156305 2 O py - 33 0.152920 4 H s - - Vector 9 Occ=2.000000D+00 E=-2.651661D-01 Symmetry=a" - MO Center= -2.0D-02, -3.8D-01, -4.2D-17, r^2= 1.3D+00 + 19 -0.353149 2 O py 3 0.314629 1 C px + 4 0.264135 1 C py 31 0.233210 3 H s + 23 -0.206269 2 O py 32 0.175380 3 H s + 7 0.167521 1 C px + + Vector 8 Occ=2.000000D+00 E=-3.316783D-01 Symmetry=a' + MO Center= 1.6D-01, -1.8D-01, -2.6D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 -0.595358 2 O pz 24 -0.462778 2 O pz - 36 -0.193904 5 H s 38 0.193904 6 H s - 5 0.177818 1 C pz - - Vector 10 Occ=0.000000D+00 E= 7.431639D-02 Symmetry=a' - MO Center= -7.8D-01, -6.2D-01, 2.3D-15, r^2= 2.7D+00 + 18 -0.406551 2 O px 21 -0.327173 2 O s + 22 -0.274316 2 O px 3 0.269833 1 C px + 19 0.217600 2 O py 32 0.178738 3 H s + 31 0.177880 3 H s 23 0.156550 2 O py + 33 0.152900 4 H s + + Vector 9 Occ=2.000000D+00 E=-2.651143D-01 Symmetry=a" + MO Center= -2.0D-02, -3.8D-01, 3.4D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.221028 4 H s 21 1.114709 2 O s - 6 0.628953 1 C s 8 0.566659 1 C py - 22 -0.460869 2 O px 38 -0.457272 6 H s - 36 -0.457272 5 H s 32 -0.311154 3 H s - 18 -0.259566 2 O px 4 0.197944 1 C py - - Vector 11 Occ=0.000000D+00 E= 1.293067D-01 Symmetry=a' - MO Center= -1.3D-01, 9.2D-01, 0.0D+00, r^2= 3.8D+00 + 20 0.595459 2 O pz 24 0.462898 2 O pz + 38 -0.193709 6 H s 36 0.193709 5 H s + 5 -0.177737 1 C pz + + Vector 10 Occ=0.000000D+00 E= 7.428608D-02 Symmetry=a' + MO Center= -7.8D-01, -6.1D-01, -3.6D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -2.374327 1 C s 36 1.100129 5 H s - 38 1.100129 6 H s 32 1.017271 3 H s - 21 0.706398 2 O s 34 -0.508714 4 H s - 23 0.218932 2 O py 22 -0.214654 2 O px - 2 -0.211936 1 C s 8 -0.175850 1 C py - - Vector 12 Occ=0.000000D+00 E= 1.647811D-01 Symmetry=a' - MO Center= 4.9D-01, 9.0D-01, -5.2D-15, r^2= 2.8D+00 + 34 -1.220096 4 H s 21 1.113473 2 O s + 6 0.631879 1 C s 8 0.566460 1 C py + 22 -0.460497 2 O px 36 -0.458727 5 H s + 38 -0.458727 6 H s 32 -0.311787 3 H s + 18 -0.259332 2 O px 4 0.198095 1 C py + + Vector 11 Occ=0.000000D+00 E= 1.293523D-01 Symmetry=a' + MO Center= -1.2D-01, 9.1D-01, -2.8D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -1.755951 3 H s 7 1.231156 1 C px - 36 0.684433 5 H s 38 0.684433 6 H s - 8 0.438794 1 C py 3 0.411994 1 C px - 34 0.308525 4 H s 23 0.247836 2 O py - - Vector 13 Occ=0.000000D+00 E= 1.736548D-01 Symmetry=a" - MO Center= -4.6D-01, 1.0D+00, 1.8D-15, r^2= 2.8D+00 + 6 -2.372678 1 C s 36 1.098572 5 H s + 38 1.098572 6 H s 32 1.018730 3 H s + 21 0.708367 2 O s 34 -0.511707 4 H s + 23 0.218536 2 O py 22 -0.215346 2 O px + 2 -0.211887 1 C s 8 -0.174726 1 C py + + Vector 12 Occ=0.000000D+00 E= 1.647716D-01 Symmetry=a' + MO Center= 4.9D-01, 9.0D-01, -2.0D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -1.502504 6 H s 36 1.502504 5 H s - 9 1.305718 1 C pz 5 0.463526 1 C pz - 24 -0.238762 2 O pz - - Vector 14 Occ=0.000000D+00 E= 2.050933D-01 Symmetry=a' - MO Center= -5.9D-02, 2.6D-01, 9.7D-16, r^2= 2.7D+00 + 32 1.755069 3 H s 7 -1.232289 1 C px + 36 -0.687105 5 H s 38 -0.687105 6 H s + 8 -0.437304 1 C py 3 -0.412238 1 C px + 34 -0.305861 4 H s 23 -0.246865 2 O py + + Vector 13 Occ=0.000000D+00 E= 1.735868D-01 Symmetry=a" + MO Center= -4.6D-01, 1.0D+00, 2.1D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.302401 1 C py 34 0.853294 4 H s - 23 0.827673 2 O py 6 -0.718464 1 C s - 21 0.676766 2 O s 7 -0.548173 1 C px - 32 0.511300 3 H s 38 -0.445528 6 H s - 36 -0.445528 5 H s 19 0.371440 2 O py - - Vector 15 Occ=0.000000D+00 E= 5.332400D-01 Symmetry=a' - MO Center= 8.2D-02, 5.9D-01, -3.4D-16, r^2= 1.9D+00 + 38 1.502691 6 H s 36 -1.502691 5 H s + 9 -1.306305 1 C pz 5 -0.463418 1 C pz + 24 0.238544 2 O pz + + Vector 14 Occ=0.000000D+00 E= 2.049685D-01 Symmetry=a' + MO Center= -6.0D-02, 2.6D-01, 8.0D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.435346 1 C py 4 -0.928043 1 C py - 21 0.812645 2 O s 6 -0.464287 1 C s - 7 -0.384141 1 C px 2 0.368003 1 C s - 19 -0.290764 2 O py 34 0.251924 4 H s - 23 0.226468 2 O py 3 0.173810 1 C px - - Vector 16 Occ=0.000000D+00 E= 5.689920D-01 Symmetry=a' - MO Center= -2.8D-01, 5.7D-01, 4.4D-16, r^2= 2.1D+00 + 8 -1.301739 1 C py 34 -0.853939 4 H s + 23 -0.827738 2 O py 6 0.720241 1 C s + 21 -0.676202 2 O s 7 0.545588 1 C px + 32 -0.508301 3 H s 38 0.442453 6 H s + 36 0.442453 5 H s 19 -0.371667 2 O py + + Vector 15 Occ=0.000000D+00 E= 5.332127D-01 Symmetry=a' + MO Center= 8.1D-02, 5.9D-01, -1.4D-16, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 -1.659493 1 C px 3 0.738181 1 C px - 31 0.474050 3 H s 32 0.446561 3 H s - 8 -0.408270 1 C py 4 0.282219 1 C py - 21 -0.232308 2 O s 34 -0.200876 4 H s - 35 -0.185985 5 H s 37 -0.185985 6 H s - - Vector 17 Occ=0.000000D+00 E= 5.787824D-01 Symmetry=a" - MO Center= 2.4D-01, 5.6D-01, -1.1D-15, r^2= 2.0D+00 + 8 -1.434387 1 C py 4 0.928262 1 C py + 21 -0.812040 2 O s 6 0.464457 1 C s + 7 0.383373 1 C px 2 -0.367709 1 C s + 19 0.290747 2 O py 34 -0.252150 4 H s + 23 -0.226053 2 O py 3 -0.173884 1 C px + + Vector 16 Occ=0.000000D+00 E= 5.691014D-01 Symmetry=a' + MO Center= -2.8D-01, 5.7D-01, -4.3D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.721824 1 C pz 5 0.739483 1 C pz - 37 0.397844 6 H s 35 -0.397844 5 H s - 36 -0.397768 5 H s 38 0.397768 6 H s - 20 0.235444 2 O pz 12 -0.179125 1 C dxz - 24 0.160259 2 O pz - - Vector 18 Occ=0.000000D+00 E= 7.841225D-01 Symmetry=a' - MO Center= -2.4D-01, -3.7D-01, 3.2D-15, r^2= 2.5D+00 + 7 -1.660368 1 C px 3 0.738434 1 C px + 31 0.474164 3 H s 32 0.447109 3 H s + 8 -0.409361 1 C py 4 0.281809 1 C py + 21 -0.233253 2 O s 34 -0.201759 4 H s + 37 -0.185877 6 H s 35 -0.185877 5 H s + + Vector 17 Occ=0.000000D+00 E= 5.788296D-01 Symmetry=a" + MO Center= 2.4D-01, 5.6D-01, 4.9D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -0.966171 3 H s 7 0.945065 1 C px - 33 -0.888020 4 H s 34 0.649827 4 H s - 38 0.521778 6 H s 36 0.521778 5 H s - 3 -0.465055 1 C px 23 -0.366210 2 O py - 37 -0.342620 6 H s 35 -0.342620 5 H s - - Vector 19 Occ=0.000000D+00 E= 8.447882D-01 Symmetry=a" - MO Center= -3.7D-01, 9.1D-01, -3.4D-15, r^2= 2.1D+00 + 9 -1.723232 1 C pz 5 0.739837 1 C pz + 36 -0.398839 5 H s 38 0.398839 6 H s + 35 -0.397659 5 H s 37 0.397659 6 H s + 20 0.235102 2 O pz 12 -0.179376 1 C dxz + 24 0.160584 2 O pz + + Vector 18 Occ=0.000000D+00 E= 7.840877D-01 Symmetry=a' + MO Center= -2.4D-01, -3.7D-01, -3.3D-18, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.453124 5 H s 38 -1.453124 6 H s - 9 1.427860 1 C pz 5 -0.826417 1 C pz - 35 -0.678682 5 H s 37 0.678682 6 H s - 24 -0.318303 2 O pz 14 0.236893 1 C dyz - 12 -0.223315 1 C dxz 20 0.214043 2 O pz - + 32 -0.965631 3 H s 7 0.944862 1 C px + 33 -0.887555 4 H s 34 0.649251 4 H s + 38 0.522873 6 H s 36 0.522873 5 H s + 3 -0.465363 1 C px 23 -0.366132 2 O py + 35 -0.343000 5 H s 37 -0.343000 6 H s + + Vector 19 Occ=0.000000D+00 E= 8.448139D-01 Symmetry=a" + MO Center= -3.7D-01, 9.1D-01, -2.8D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 1.452443 5 H s 38 -1.452443 6 H s + 9 1.427366 1 C pz 5 -0.826215 1 C pz + 35 -0.678708 5 H s 37 0.678708 6 H s + 24 -0.318908 2 O pz 14 0.236460 1 C dyz + 12 -0.223663 1 C dxz 20 0.214898 2 O pz + center of mass -------------- - x = 0.04760068 y = -0.13053881 z = 0.00000000 + x = 0.04772588 y = -0.13016481 z = 0.00000000 moments of inertia (a.u.) ------------------ - 73.016693311201 0.226859959460 0.000000000000 - 0.226859959460 14.318082004229 0.000000000000 - 0.000000000000 0.000000000000 75.766626571496 - + 73.003443630553 0.218219813585 0.000000000000 + 0.218219813585 14.329016244363 0.000000000000 + 0.000000000000 0.000000000000 75.753135926087 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 - - 1 1 0 0 -0.586085 -0.311517 -0.311517 0.036949 - 1 0 1 0 0.323480 0.243940 0.243940 -0.164400 + + 1 1 0 0 -0.586116 -0.312446 -0.312446 0.038777 + 1 0 1 0 0.324160 0.241519 0.241519 -0.158879 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -8.771060 -8.535731 -8.535731 8.300403 - 2 1 1 0 1.620018 0.106424 0.106424 1.407170 + + 2 2 0 0 -8.769520 -8.537738 -8.537738 8.305956 + 2 1 1 0 1.619641 0.103343 0.103343 1.412956 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -9.556180 -25.720268 -25.720268 41.884357 + 2 0 2 0 -9.561054 -25.712359 -25.712359 41.863665 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.115797 -7.927481 -7.927481 5.739165 - + 2 0 0 2 -10.114277 -7.929493 -7.929493 5.744710 + + + Parallel integral file used 4 records with 0 large values + - Parallel integral file used 6 records with 0 large values - - NWChem DFT Gradient Module -------------------------- - - + + Test with B3LYP - - + + charge = 0.00 wavefunction = closed shell @@ -3141,60 +3742,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C 0.018441 1.241209 0.000000 -0.001971 -0.003671 0.000000 - 2 O 0.173651 -1.437659 0.000000 0.004944 -0.001508 0.000000 - 3 H 1.969883 1.945735 0.000000 0.002742 0.000698 0.000000 - 4 H -1.551434 -2.067479 0.000000 -0.002982 0.000619 0.000000 - 5 H -0.940676 2.005680 -1.693984 -0.001366 0.001931 -0.002482 - 6 H -0.940676 2.005680 1.693984 -0.001366 0.001931 0.002482 - + 1 C 0.018777 1.241752 0.000000 -0.001987 -0.003504 0.000000 + 2 O 0.173672 -1.437258 0.000000 0.004894 -0.001468 0.000000 + 3 H 1.970594 1.946397 0.000000 0.002896 0.000711 0.000000 + 4 H -1.551931 -2.065550 0.000000 -0.002986 0.000692 0.000000 + 5 H -0.940961 2.003913 -1.694802 -0.001408 0.001784 -0.002595 + 6 H -0.940961 2.003913 1.694802 -0.001408 0.001784 0.002595 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.39 | + | CPU | 0.00 | 0.23 | ---------------------------------------- - | WALL | 0.00 | 0.38 | + | WALL | 0.00 | 0.23 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -115.71431567 0.0D+00 0.00334 0.00166 0.00000 0.00000 14.7 +@ 0 -115.71431518 0.0D+00 0.00489 0.00217 0.00000 0.00000 8.7 ok ok - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.41997 0.00100 - 2 Stretch 1 3 1.09790 0.00282 - 3 Stretch 1 5 1.10671 0.00334 - 4 Stretch 1 6 1.10671 0.00334 - 5 Stretch 2 4 0.97181 0.00259 - 6 Bend 1 2 4 106.74099 -0.00156 - 7 Bend 2 1 3 106.53511 -0.00048 - 8 Bend 2 1 5 113.04459 0.00055 - 9 Bend 2 1 6 113.04459 0.00055 - 10 Bend 3 1 5 107.89213 -0.00017 - 11 Bend 3 1 6 107.89213 -0.00017 - 12 Bend 5 1 6 108.18811 -0.00035 - 13 Torsion 3 1 2 4 180.00000 0.00000 - 14 Torsion 4 2 1 5 -61.66917 -0.00020 - 15 Torsion 4 2 1 6 61.66917 0.00020 - NWChem DFT Module ----------------- - - + + Test with B3LYP - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -3212,7 +3789,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -3221,11 +3798,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - WARNING: Sum of nonlocal correlation is 0.810000000000000 - Sum of components do not equal unity or 0. - WARNING: Sum of nonlocal exchange is 0.920000000000000 - Sum of components do not equal unity or 0. - + Grid Information ---------------- Grid used for XC integration: medium @@ -3239,7 +3812,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 233 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -3254,7 +3827,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -3262,669 +3835,348 @@ File balance: exchanges= 0 moved= 0 time= 0.0 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 1.85D+01 Loading old vectors from job with title : Test with B3LYP - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a' 6 a" 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" - - Time after variat. SCF: 12.4 - Time prior to 1st pass: 12.4 + + Time after variat. SCF: 7.9 + Time prior to 1st pass: 7.9 #quartets = 1.615D+04 #integrals = 1.566D+05 #direct = 0.0% #cached =100.0% - Integral file = /state/partition2/bett.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/bett.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 62100 + Max. records in memory = 3 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = /state/partition2/bett.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/bett.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 331181 + Max. records in memory = 11 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12773229 - Stack Space remaining (MW): 13.11 13106845 + Heap Space remaining (MW): 16.05 16049999 + Stack Space remaining (MW): 16.38 16383645 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -115.7143565348 -1.56D+02 5.22D-04 2.46D-04 12.7 - d= 0,ls=0.0,diis 2 -115.7143944253 -3.79D-05 2.04D-04 6.20D-05 12.9 - d= 0,ls=0.0,diis 3 -115.7143997261 -5.30D-06 7.09D-05 2.06D-05 13.1 - d= 0,ls=0.0,diis 4 -115.7144021545 -2.43D-06 6.41D-06 1.49D-07 13.2 - d= 0,ls=0.0,diis 5 -115.7144021653 -1.08D-08 2.97D-06 3.35D-08 13.4 + d= 0,ls=0.0,diis 1 -115.7143708876 -1.56D+02 4.17D-04 1.62D-04 8.1 + d= 0,ls=0.0,diis 2 -115.7143927622 -2.19D-05 1.76D-04 6.05D-05 8.2 + d= 0,ls=0.0,diis 3 -115.7143990358 -6.27D-06 4.92D-05 1.08D-05 8.3 + d= 0,ls=0.0,diis 4 -115.7144003306 -1.29D-06 5.42D-06 7.60D-08 8.4 + d= 0,ls=0.0,diis 5 -115.7144003369 -6.31D-09 1.90D-06 1.34D-08 8.5 - Total DFT energy = -115.714402165337 - One electron energy = -236.880548526402 - Coulomb energy = 96.438688760124 - Exchange-Corr. energy = -15.509205723795 - Nuclear repulsion energy = 40.236663324736 + Total DFT energy = -115.714400336871 + One electron energy = -236.885476017384 + Coulomb energy = 96.440283587313 + Exchange-Corr. energy = -15.508771275536 + Nuclear repulsion energy = 40.239563368737 - Numeric. integr. density = 17.999998420406 + Numeric. integr. density = 17.999998262906 + + Total iterative time = 0.7s - Total iterative time = 1.0s - DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 2 Occ=2.000000D+00 E=-1.022452D+01 Symmetry=a' - MO Center= 1.1D-02, 6.6D-01, 6.3D-19, r^2= 2.8D-02 + + Vector 1 Occ=2.000000D+00 E=-1.914017D+01 Symmetry=a' + MO Center= 8.8D-02, -7.6D-01, -6.9D-20, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.992809 2 O s + + Vector 2 Occ=2.000000D+00 E=-1.022454D+01 Symmetry=a' + MO Center= 1.2D-02, 6.6D-01, 1.6D-18, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.992897 1 C s - - Vector 3 Occ=2.000000D+00 E=-1.010718D+00 Symmetry=a' - MO Center= -7.5D-02, -5.7D-01, 8.5D-18, r^2= 5.9D-01 + + Vector 3 Occ=2.000000D+00 E=-1.010949D+00 Symmetry=a' + MO Center= -7.2D-02, -5.7D-01, 8.3D-18, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 -0.451735 2 O s 21 -0.425920 2 O s - 16 0.202551 2 O s - - Vector 4 Occ=2.000000D+00 E=-6.785134D-01 Symmetry=a' - MO Center= -5.6D-03, 4.8D-01, 3.3D-17, r^2= 1.5D+00 + 17 0.451573 2 O s 21 0.425824 2 O s + 16 -0.202476 2 O s + + Vector 4 Occ=2.000000D+00 E=-6.782120D-01 Symmetry=a' + MO Center= -3.8D-03, 4.8D-01, 1.2D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.361273 1 C s 6 0.330312 1 C s - 19 0.180601 2 O py 1 -0.179907 1 C s - 21 -0.171671 2 O s - - Vector 5 Occ=2.000000D+00 E=-5.025744D-01 Symmetry=a' - MO Center= -1.4D-01, -1.1D-01, 5.2D-17, r^2= 1.5D+00 + 2 0.361263 1 C s 6 0.330649 1 C s + 1 -0.179912 1 C s 19 0.179786 2 O py + 21 -0.172627 2 O s + + Vector 5 Occ=2.000000D+00 E=-5.024839D-01 Symmetry=a' + MO Center= -1.4D-01, -1.1D-01, 8.4D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.333033 2 O px 19 -0.266650 2 O py - 4 0.241297 1 C py 33 0.207541 4 H s - 3 -0.204491 1 C px 22 -0.175258 2 O px - - Vector 6 Occ=2.000000D+00 E=-4.341177D-01 Symmetry=a" - MO Center= -1.6D-01, 5.4D-01, 2.2D-16, r^2= 1.4D+00 + 18 0.334284 2 O px 19 0.264243 2 O py + 4 -0.239120 1 C py 33 -0.207388 4 H s + 3 0.206646 1 C px 22 0.176107 2 O px + + Vector 6 Occ=2.000000D+00 E=-4.339824D-01 Symmetry=a" + MO Center= -1.6D-01, 5.4D-01, -8.6D-17, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.424481 1 C pz 20 0.254083 2 O pz - 35 -0.202714 5 H s 37 0.202714 6 H s - 9 0.184010 1 C pz 38 0.163619 6 H s - 36 -0.163619 5 H s 24 0.160495 2 O pz - - Vector 7 Occ=2.000000D+00 E=-4.193161D-01 Symmetry=a' - MO Center= 3.0D-01, 2.4D-01, 2.2D-17, r^2= 1.5D+00 + 5 0.424121 1 C pz 20 0.254830 2 O pz + 35 -0.202456 5 H s 37 0.202456 6 H s + 9 0.184167 1 C pz 38 0.163586 6 H s + 36 -0.163586 5 H s 24 0.160994 2 O pz + + Vector 7 Occ=2.000000D+00 E=-4.194177D-01 Symmetry=a' + MO Center= 3.0D-01, 2.3D-01, 1.7D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.345681 2 O py 3 0.323332 1 C px - 4 0.257786 1 C py 31 0.236903 3 H s - 23 -0.201417 2 O py 32 0.177308 3 H s - 7 0.169390 1 C px - - Vector 8 Occ=2.000000D+00 E=-3.300607D-01 Symmetry=a' - MO Center= 1.6D-01, -2.0D-01, 0.0D+00, r^2= 1.7D+00 + 19 0.348273 2 O py 3 -0.321213 1 C px + 4 -0.260150 1 C py 31 -0.236312 3 H s + 23 0.202729 2 O py 32 -0.176596 3 H s + 7 -0.168578 1 C px + + Vector 8 Occ=2.000000D+00 E=-3.306734D-01 Symmetry=a' + MO Center= 1.6D-01, -2.0D-01, -5.8D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 -0.411137 2 O px 21 -0.329002 2 O s - 22 -0.278162 2 O px 3 0.263537 1 C px - 19 0.223561 2 O py 32 0.175846 3 H s - 31 0.174127 3 H s 23 0.161373 2 O py - 33 0.151171 4 H s - - Vector 9 Occ=2.000000D+00 E=-2.644919D-01 Symmetry=a" - MO Center= -2.3D-02, -3.8D-01, 1.5D-16, r^2= 1.3D+00 + 18 -0.410085 2 O px 21 -0.328927 2 O s + 22 -0.277162 2 O px 3 0.264572 1 C px + 19 0.223232 2 O py 32 0.175799 3 H s + 31 0.174439 3 H s 23 0.160839 2 O py + 33 0.151772 4 H s + + Vector 9 Occ=2.000000D+00 E=-2.644941D-01 Symmetry=a" + MO Center= -2.2D-02, -3.8D-01, -1.5D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.596121 2 O pz 24 0.464217 2 O pz - 38 -0.192273 6 H s 36 0.192273 5 H s - 5 -0.177704 1 C pz - - Vector 10 Occ=0.000000D+00 E= 7.558019D-02 Symmetry=a' - MO Center= -7.8D-01, -6.2D-01, 1.3D-15, r^2= 2.7D+00 + 20 0.595853 2 O pz 24 0.463938 2 O pz + 36 0.192707 5 H s 38 -0.192707 6 H s + 5 -0.178026 1 C pz + + Vector 10 Occ=0.000000D+00 E= 7.519845D-02 Symmetry=a' + MO Center= -7.8D-01, -6.1D-01, 2.3D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 1.223882 4 H s 21 -1.125907 2 O s - 6 -0.631957 1 C s 8 -0.571600 1 C py - 38 0.463145 6 H s 36 0.463145 5 H s - 22 0.456655 2 O px 32 0.306980 3 H s - 18 0.255717 2 O px 4 -0.200513 1 C py - - Vector 11 Occ=0.000000D+00 E= 1.309438D-01 Symmetry=a' - MO Center= -9.8D-02, 9.1D-01, 9.4D-16, r^2= 3.8D+00 + 34 1.222636 4 H s 21 -1.120901 2 O s + 6 -0.637464 1 C s 8 -0.569168 1 C py + 38 0.464499 6 H s 36 0.464499 5 H s + 22 0.457337 2 O px 32 0.308219 3 H s + 18 0.256503 2 O px 4 -0.199302 1 C py + + Vector 11 Occ=0.000000D+00 E= 1.310164D-01 Symmetry=a' + MO Center= -1.1D-01, 9.1D-01, 6.5D-15, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 -2.399356 1 C s 38 1.097055 6 H s - 36 1.097055 5 H s 32 1.058739 3 H s - 21 0.712123 2 O s 34 -0.517680 4 H s - 23 0.212257 2 O py 22 -0.211536 2 O px - 2 -0.210478 1 C s 8 -0.182101 1 C py - - Vector 12 Occ=0.000000D+00 E= 1.668672D-01 Symmetry=a' - MO Center= 4.7D-01, 9.1D-01, 1.5D-14, r^2= 2.8D+00 + 6 -2.397521 1 C s 38 1.100368 6 H s + 36 1.100368 5 H s 32 1.047472 3 H s + 21 0.714430 2 O s 34 -0.519661 4 H s + 22 -0.214222 2 O px 23 0.214029 2 O py + 2 -0.210155 1 C s 8 -0.178858 1 C py + + Vector 12 Occ=0.000000D+00 E= 1.670669D-01 Symmetry=a' + MO Center= 4.8D-01, 9.1D-01, 5.8D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -1.754729 3 H s 7 1.246601 1 C px - 38 0.719782 6 H s 36 0.719782 5 H s - 8 0.432631 1 C py 3 0.411530 1 C px - 34 0.286320 4 H s 23 0.251907 2 O py - 21 0.150148 2 O s - - Vector 13 Occ=0.000000D+00 E= 1.753350D-01 Symmetry=a" - MO Center= -4.7D-01, 1.0D+00, -1.7D-14, r^2= 2.8D+00 + 32 1.766876 3 H s 7 -1.247975 1 C px + 38 -0.710877 6 H s 36 -0.710877 5 H s + 8 -0.438925 1 C py 3 -0.411076 1 C px + 34 -0.291151 4 H s 23 -0.250987 2 O py + + Vector 13 Occ=0.000000D+00 E= 1.749664D-01 Symmetry=a" + MO Center= -4.6D-01, 1.0D+00, -6.0D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.520819 5 H s 38 -1.520819 6 H s - 9 1.319384 1 C pz 5 0.460991 1 C pz - 24 -0.238402 2 O pz - - Vector 14 Occ=0.000000D+00 E= 2.062269D-01 Symmetry=a' - MO Center= -6.7D-02, 2.6D-01, -1.9D-16, r^2= 2.7D+00 + 36 -1.517693 5 H s 38 1.517693 6 H s + 9 -1.317149 1 C pz 5 -0.461182 1 C pz + 24 0.238475 2 O pz + + Vector 14 Occ=0.000000D+00 E= 2.061119D-01 Symmetry=a' + MO Center= -6.2D-02, 2.7D-01, 4.8D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.306245 1 C py 34 -0.870034 4 H s - 23 -0.832913 2 O py 6 0.730206 1 C s - 21 -0.671285 2 O s 7 0.540901 1 C px - 32 -0.510508 3 H s 36 0.436943 5 H s - 38 0.436943 6 H s 19 -0.371016 2 O py - - Vector 15 Occ=0.000000D+00 E= 5.344348D-01 Symmetry=a' - MO Center= 8.2D-02, 5.9D-01, 2.3D-16, r^2= 1.8D+00 + 8 -1.306004 1 C py 34 -0.864765 4 H s + 23 -0.831741 2 O py 6 0.734312 1 C s + 21 -0.676130 2 O s 7 0.543609 1 C px + 32 -0.513813 3 H s 38 0.436961 6 H s + 36 0.436961 5 H s 19 -0.370730 2 O py + + Vector 15 Occ=0.000000D+00 E= 5.344580D-01 Symmetry=a' + MO Center= 8.3D-02, 5.9D-01, -4.6D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.425483 1 C py 4 0.932477 1 C py - 21 -0.806187 2 O s 6 0.450743 1 C s - 7 0.382659 1 C px 2 -0.366840 1 C s - 19 0.293372 2 O py 34 -0.235279 4 H s - 23 -0.219173 2 O py 3 -0.169999 1 C px - - Vector 16 Occ=0.000000D+00 E= 5.670743D-01 Symmetry=a' - MO Center= -2.8D-01, 5.8D-01, -4.5D-15, r^2= 2.1D+00 + 8 -1.424555 1 C py 4 0.931308 1 C py + 21 -0.805339 2 O s 6 0.453190 1 C s + 7 0.385713 1 C px 2 -0.367268 1 C s + 19 0.293225 2 O py 34 -0.240323 4 H s + 23 -0.218668 2 O py 3 -0.172126 1 C px + + Vector 16 Occ=0.000000D+00 E= 5.673773D-01 Symmetry=a' + MO Center= -2.8D-01, 5.7D-01, -4.0D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.661791 1 C px 3 -0.734011 1 C px - 31 -0.475144 3 H s 32 -0.447606 3 H s - 8 0.399219 1 C py 4 -0.277379 1 C py - 21 0.229058 2 O s 34 0.188530 4 H s - 37 0.188132 6 H s 35 0.188132 5 H s - - Vector 17 Occ=0.000000D+00 E= 5.773056D-01 Symmetry=a" - MO Center= 2.5D-01, 5.7D-01, 4.9D-15, r^2= 2.0D+00 + 7 1.667055 1 C px 3 -0.733419 1 C px + 31 -0.476150 3 H s 32 -0.455254 3 H s + 8 0.406434 1 C py 4 -0.279710 1 C py + 21 0.231708 2 O s 34 0.194499 4 H s + 37 0.186375 6 H s 35 0.186375 5 H s + + Vector 17 Occ=0.000000D+00 E= 5.772855D-01 Symmetry=a" + MO Center= 2.5D-01, 5.7D-01, 4.2D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.733779 1 C pz 5 -0.736292 1 C pz - 36 0.407937 5 H s 38 -0.407937 6 H s - 35 0.397939 5 H s 37 -0.397939 6 H s - 20 -0.231703 2 O pz 12 0.179329 1 C dxz - 24 -0.165740 2 O pz - - Vector 18 Occ=0.000000D+00 E= 7.869998D-01 Symmetry=a' - MO Center= -2.3D-01, -3.7D-01, -6.2D-16, r^2= 2.5D+00 + 9 -1.731101 1 C pz 5 0.737055 1 C pz + 36 -0.405316 5 H s 38 0.405316 6 H s + 35 -0.397826 5 H s 37 0.397826 6 H s + 20 0.231503 2 O pz 12 -0.179622 1 C dxz + 24 0.165455 2 O pz + + Vector 18 Occ=0.000000D+00 E= 7.864361D-01 Symmetry=a' + MO Center= -2.4D-01, -3.8D-01, -5.5D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -0.986987 3 H s 7 0.958832 1 C px - 33 -0.886981 4 H s 34 0.633370 4 H s - 38 0.515915 6 H s 36 0.515915 5 H s - 3 -0.469982 1 C px 23 -0.373245 2 O py - 35 -0.342437 5 H s 37 -0.342437 6 H s - - Vector 19 Occ=0.000000D+00 E= 8.491702D-01 Symmetry=a" - MO Center= -3.7D-01, 9.0D-01, -3.5D-15, r^2= 2.1D+00 + 32 0.970605 3 H s 7 -0.947211 1 C px + 33 0.890032 4 H s 34 -0.639899 4 H s + 36 -0.515760 5 H s 38 -0.515760 6 H s + 3 0.464568 1 C px 23 0.373603 2 O py + 35 0.341598 5 H s 37 0.341598 6 H s + + Vector 19 Occ=0.000000D+00 E= 8.484428D-01 Symmetry=a" + MO Center= -3.7D-01, 9.0D-01, 7.8D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 1.455879 5 H s 38 -1.455879 6 H s - 9 1.434025 1 C pz 5 -0.830848 1 C pz - 35 -0.677392 5 H s 37 0.677392 6 H s - 24 -0.324060 2 O pz 14 0.236896 1 C dyz - 12 -0.225205 1 C dxz 20 0.220331 2 O pz - + 38 -1.454942 6 H s 36 1.454942 5 H s + 9 1.431778 1 C pz 5 -0.829775 1 C pz + 37 0.677722 6 H s 35 -0.677722 5 H s + 24 -0.322864 2 O pz 14 0.236093 1 C dyz + 12 -0.225803 1 C dxz 20 0.219529 2 O pz + center of mass -------------- - x = 0.04250152 y = -0.12289503 z = 0.00000000 + x = 0.04519752 y = -0.12403304 z = 0.00000000 moments of inertia (a.u.) ------------------ - 72.797969142345 -0.099343463912 0.000000000000 - -0.099343463912 14.168125694233 0.000000000000 - 0.000000000000 0.000000000000 75.491606167150 - + 72.725475614296 -0.024972993312 0.000000000000 + -0.024972993312 14.194025895540 0.000000000000 + 0.000000000000 0.000000000000 75.440030164999 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 - - 1 1 0 0 -0.583117 -0.271777 -0.271777 -0.039563 - 1 0 1 0 0.320804 0.185965 0.185965 -0.051126 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -8.757117 -8.486171 -8.486171 8.215226 - 2 1 1 0 1.626638 0.014741 0.014741 1.597156 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -9.512013 -25.642238 -25.642238 41.772462 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.095814 -7.894256 -7.894256 5.692699 - - Parallel integral file used 6 records with 0 large values + 1 1 0 0 -0.583621 -0.292061 -0.292061 0.000502 + 1 0 1 0 0.322684 0.195292 0.195292 -0.067899 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.753997 -8.494169 -8.494169 8.234340 + 2 1 1 0 1.623651 0.038360 0.038360 1.546930 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.532439 -25.621498 -25.621498 41.710557 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.099343 -7.897257 -7.897257 5.695171 + + + Parallel integral file used 4 records with 0 large values Line search: - step= 1.00 grad=-2.0D-04 hess= 1.2D-04 energy= -115.714402 mode=downhill - new step= 0.87 predicted energy= -115.714404 + step= 1.00 grad=-1.8D-04 hess= 9.1D-05 energy= -115.714400 mode=accept + new step= 1.00 predicted energy= -115.714400 -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.01056845 0.66046527 0.00000000 - 2 O 8.0000 0.08630051 -0.75595234 0.00000000 - 3 H 1.0000 1.04023546 1.02905933 0.00000000 - 4 H 1.0000 -0.81885271 -1.09881044 0.00000000 - 5 H 1.0000 -0.49536787 1.05978896 -0.89326694 - 6 H 1.0000 -0.49536787 1.05978896 0.89326694 - + 1 C 6.0000 0.01172891 0.66003406 0.00000000 + 2 O 8.0000 0.08772933 -0.75577722 0.00000000 + 3 H 1.0000 1.03929071 1.02883629 0.00000000 + 4 H 1.0000 -0.81947067 -1.09497788 0.00000000 + 5 H 1.0000 -0.49588115 1.05811225 -0.89297551 + 6 H 1.0000 -0.49588115 1.05811225 0.89297551 + Atomic Mass ----------- - + C 12.000000 O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 40.2224246686 + + Effective nuclear repulsion energy (a.u.) 40.2395633687 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0293629719 -0.0661409497 0.0000000000 - + 0.0005022726 -0.0678988244 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - + + NWChem DFT Module ----------------- - - + + Test with B3LYP - - - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: closed shell. - No. of atoms : 6 - No. of electrons : 18 - Alpha electrons : 9 - Beta electrons : 9 - Charge : 0 - Spin multiplicity: 1 - Use of symmetry is: on ; symmetry adaption is: on - Maximum number of iterations: 30 - AO basis - number of functions: 38 - number of shells: 20 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - - XC Information - -------------- - B3LYP Method XC Potential - Hartree-Fock (Exact) Exchange 0.200 - Slater Exchange Functional 0.800 local - Becke 1988 Exchange Functional 0.720 non-local - Lee-Yang-Parr Correlation Functional 0.810 - VWN I RPA Correlation Functional 0.190 local - WARNING: Sum of nonlocal correlation is 0.810000000000000 - Sum of components do not equal unity or 0. - WARNING: Sum of nonlocal exchange is 0.920000000000000 - Sum of components do not equal unity or 0. - - Grid Information - ---------------- - Grid used for XC integration: medium - Radial quadrature: Mura-Knowles - Angular quadrature: Lebedev. - Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. - --- ---------- --------- --------- --------- - C 0.70 49 7.0 434 - O 0.60 49 7.0 434 - H 0.35 45 8.0 434 - Grid pruning is: on - Number of quadrature shells: 233 - Spatial weights used: Erf1 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 30 iters 30 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 1.85D+01 - Loading old vectors from job with title : -Test with B3LYP + The DFT is already converged - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a' 2 a" - - Orbital symmetries: - - 1 a' 2 a' 3 a' 4 a' 5 a' - 6 a" 7 a' 8 a' 9 a" 10 a' - 11 a' 12 a' 13 a" 14 a' 15 a' - 16 a' 17 a" 18 a' 19 a" - - Time after variat. SCF: 13.6 - Time prior to 1st pass: 13.6 - - #quartets = 1.615D+04 #integrals = 1.566D+05 #direct = 0.0% #cached =100.0% + Total DFT energy = -115.714400336871 - Integral file = /state/partition2/bett.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 62100 - No. of bits per label = 8 No. of bits per value = 64 - -File balance: exchanges= 0 moved= 0 time= 0.0 - - - Grid_pts file = /state/partition2/bett.gridpts.0 - Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 331181 - - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12773229 - Stack Space remaining (MW): 13.11 13106845 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -115.7144035156 -1.56D+02 7.00D-05 4.35D-06 14.1 - d= 0,ls=0.0,diis 2 -115.7144041849 -6.69D-07 2.74D-05 1.11D-06 14.3 - d= 0,ls=0.0,diis 3 -115.7144042781 -9.31D-08 9.64D-06 3.75D-07 14.6 - - - Total DFT energy = -115.714404278056 - One electron energy = -236.854630753237 - Coulomb energy = 96.425980839681 - Exchange-Corr. energy = -15.508179033139 - Nuclear repulsion energy = 40.222424668638 - - Numeric. integr. density = 17.999998328427 - - Total iterative time = 1.0s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 2 Occ=2.000000D+00 E=-1.022477D+01 Symmetry=a' - MO Center= 1.1D-02, 6.6D-01, -1.7D-18, r^2= 2.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 0.992898 1 C s - - Vector 3 Occ=2.000000D+00 E=-1.010708D+00 Symmetry=a' - MO Center= -7.4D-02, -5.7D-01, -8.2D-18, r^2= 5.9D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.451748 2 O s 21 0.426000 2 O s - 16 -0.202548 2 O s - - Vector 4 Occ=2.000000D+00 E=-6.782766D-01 Symmetry=a' - MO Center= -5.4D-03, 4.8D-01, -1.2D-16, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 -0.361284 1 C s 6 -0.330746 1 C s - 19 -0.180379 2 O py 1 0.179915 1 C s - 21 0.171936 2 O s - - Vector 5 Occ=2.000000D+00 E=-5.024725D-01 Symmetry=a' - MO Center= -1.4D-01, -1.1D-01, 5.2D-17, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.333389 2 O px 19 0.266180 2 O py - 4 -0.240669 1 C py 33 -0.207575 4 H s - 3 0.204902 1 C px 22 0.175546 2 O px - - Vector 6 Occ=2.000000D+00 E=-4.339617D-01 Symmetry=a" - MO Center= -1.6D-01, 5.4D-01, -2.9D-16, r^2= 1.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.424311 1 C pz 20 0.254326 2 O pz - 35 -0.202616 5 H s 37 0.202616 6 H s - 9 0.184167 1 C pz 38 0.163650 6 H s - 36 -0.163650 5 H s 24 0.160668 2 O pz - - Vector 7 Occ=2.000000D+00 E=-4.191490D-01 Symmetry=a' - MO Center= 3.0D-01, 2.3D-01, 2.1D-17, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 19 -0.346630 2 O py 3 0.322243 1 C px - 4 0.258586 1 C py 31 0.236426 3 H s - 23 -0.202042 2 O py 32 0.177062 3 H s - 7 0.169172 1 C px - - Vector 8 Occ=2.000000D+00 E=-3.302800D-01 Symmetry=a' - MO Center= 1.6D-01, -2.0D-01, 8.7D-17, r^2= 1.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 -0.410562 2 O px 21 -0.328799 2 O s - 22 -0.277673 2 O px 3 0.264354 1 C px - 19 0.222755 2 O py 32 0.176225 3 H s - 31 0.174621 3 H s 23 0.160728 2 O py - 33 0.151409 4 H s - - Vector 9 Occ=2.000000D+00 E=-2.645767D-01 Symmetry=a" - MO Center= -2.3D-02, -3.8D-01, 3.5D-17, r^2= 1.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 -0.596024 2 O pz 24 -0.464036 2 O pz - 36 -0.192486 5 H s 38 0.192486 6 H s - 5 0.177705 1 C pz - - Vector 10 Occ=0.000000D+00 E= 7.541246D-02 Symmetry=a' - MO Center= -7.8D-01, -6.2D-01, 4.2D-16, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 1.223493 4 H s 21 -1.124412 2 O s - 6 -0.631608 1 C s 8 -0.570957 1 C py - 38 0.462405 6 H s 36 0.462405 5 H s - 22 0.457217 2 O px 32 0.307543 3 H s - 18 0.256225 2 O px 4 -0.200177 1 C py - - Vector 11 Occ=0.000000D+00 E= 1.307278D-01 Symmetry=a' - MO Center= -1.0D-01, 9.1D-01, -1.7D-15, r^2= 3.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 -2.396034 1 C s 36 1.097435 5 H s - 38 1.097435 6 H s 32 1.053358 3 H s - 21 0.711413 2 O s 34 -0.516603 4 H s - 23 0.213119 2 O py 22 -0.211980 2 O px - 2 -0.210674 1 C s 8 -0.181318 1 C py - - Vector 12 Occ=0.000000D+00 E= 1.665859D-01 Symmetry=a' - MO Center= 4.7D-01, 9.1D-01, 1.7D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 1.754830 3 H s 7 -1.244555 1 C px - 38 -0.715171 6 H s 36 -0.715171 5 H s - 8 -0.433425 1 C py 3 -0.411608 1 C px - 34 -0.289205 4 H s 23 -0.251393 2 O py - - Vector 13 Occ=0.000000D+00 E= 1.751099D-01 Symmetry=a" - MO Center= -4.7D-01, 1.0D+00, 3.3D-16, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 38 -1.518367 6 H s 36 1.518367 5 H s - 9 1.317552 1 C pz 5 0.461334 1 C pz - 24 -0.238456 2 O pz - - Vector 14 Occ=0.000000D+00 E= 2.060780D-01 Symmetry=a' - MO Center= -6.6D-02, 2.6D-01, -1.4D-17, r^2= 2.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 -1.305746 1 C py 34 -0.867821 4 H s - 23 -0.832232 2 O py 6 0.728680 1 C s - 21 -0.672029 2 O s 7 0.541862 1 C px - 32 -0.510615 3 H s 36 0.438067 5 H s - 38 0.438067 6 H s 19 -0.371078 2 O py - - Vector 15 Occ=0.000000D+00 E= 5.342741D-01 Symmetry=a' - MO Center= 8.2D-02, 5.9D-01, -9.0D-16, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.426750 1 C py 4 -0.931867 1 C py - 21 0.807036 2 O s 6 -0.452485 1 C s - 7 -0.383000 1 C px 2 0.366979 1 C s - 19 -0.293038 2 O py 34 0.237468 4 H s - 23 0.220119 2 O py 3 0.170576 1 C px - - Vector 16 Occ=0.000000D+00 E= 5.673252D-01 Symmetry=a' - MO Center= -2.8D-01, 5.8D-01, -1.3D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 -1.661419 1 C px 3 0.734542 1 C px - 31 0.474999 3 H s 32 0.447445 3 H s - 8 -0.400559 1 C py 4 0.278137 1 C py - 21 -0.229565 2 O s 34 -0.190150 4 H s - 37 -0.187838 6 H s 35 -0.187838 5 H s - - Vector 17 Occ=0.000000D+00 E= 5.775015D-01 Symmetry=a" - MO Center= 2.5D-01, 5.6D-01, 2.6D-15, r^2= 2.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 1.732199 1 C pz 5 -0.736715 1 C pz - 36 0.406585 5 H s 38 -0.406585 6 H s - 35 0.397927 5 H s 37 -0.397927 6 H s - 20 -0.232199 2 O pz 12 0.179308 1 C dxz - 24 -0.165022 2 O pz - - Vector 18 Occ=0.000000D+00 E= 7.866081D-01 Symmetry=a' - MO Center= -2.3D-01, -3.7D-01, -2.0D-15, r^2= 2.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 32 0.984271 3 H s 7 -0.957114 1 C px - 33 0.887117 4 H s 34 -0.635567 4 H s - 36 -0.516761 5 H s 38 -0.516761 6 H s - 3 0.469373 1 C px 23 0.372286 2 O py - 35 0.342472 5 H s 37 0.342472 6 H s - - Vector 19 Occ=0.000000D+00 E= 8.485776D-01 Symmetry=a" - MO Center= -3.7D-01, 9.0D-01, -3.4D-15, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 36 1.455522 5 H s 38 -1.455522 6 H s - 9 1.433197 1 C pz 5 -0.830265 1 C pz - 35 -0.677572 5 H s 37 0.677572 6 H s - 24 -0.323245 2 O pz 14 0.236893 1 C dyz - 12 -0.224958 1 C dxz 20 0.219456 2 O pz - - - center of mass - -------------- - x = 0.04318131 y = -0.12390822 z = 0.00000000 - - moments of inertia (a.u.) - ------------------ - 72.827209318741 -0.056104899612 0.000000000000 - -0.056104899612 14.187932485657 0.000000000000 - 0.000000000000 0.000000000000 75.528176521533 - - Multipole analysis of the density - --------------------------------- - - L x y z total alpha beta nuclear - - - - - ----- ----- ---- ------- - 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 - - 1 1 0 0 -0.583495 -0.277066 -0.277066 -0.029363 - 1 0 1 0 0.321142 0.193641 0.193641 -0.066141 - 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -8.758957 -8.492703 -8.492703 8.226449 - 2 1 1 0 1.625772 0.026850 0.026850 1.572072 - 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -9.517941 -25.652644 -25.652644 41.787347 - 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.098467 -7.898678 -7.898678 5.698889 - - - Parallel integral file used 5 records with 0 large values - - - NWChem DFT Gradient Module -------------------------- - - + + Test with B3LYP - - + + charge = 0.00 wavefunction = closed shell @@ -3936,60 +4188,36 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C 0.019971 1.248098 0.000000 -0.000156 -0.000217 0.000000 - 2 O 0.163084 -1.428543 0.000000 -0.000585 -0.000178 0.000000 - 3 H 1.965760 1.944640 0.000000 0.000178 -0.000066 0.000000 - 4 H -1.547407 -2.076451 0.000000 0.000701 0.000261 0.000000 - 5 H -0.936110 2.002711 -1.688030 -0.000069 0.000100 -0.000094 - 6 H -0.936110 2.002711 1.688030 -0.000069 0.000100 0.000094 - + 1 C 0.022164 1.247284 0.000000 0.001056 -0.000246 0.000000 + 2 O 0.165784 -1.428212 0.000000 0.000307 0.000351 0.000000 + 3 H 1.963975 1.944219 0.000000 -0.000941 -0.000580 0.000000 + 4 H -1.548575 -2.069208 0.000000 0.000011 0.000516 0.000000 + 5 H -0.937080 1.999542 -1.687479 -0.000216 -0.000020 -0.000072 + 6 H -0.937080 1.999542 1.687479 -0.000216 -0.000020 0.000072 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.47 | + | CPU | 0.00 | 0.23 | ---------------------------------------- - | WALL | 0.00 | 0.46 | + | WALL | 0.00 | 0.23 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -115.71440428 -8.9D-05 0.00075 0.00021 0.00521 0.01059 18.9 - ok +@ 1 -115.71440034 -8.5D-05 0.00106 0.00041 0.00492 0.00905 10.0 + - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.41844 -0.00008 - 2 Stretch 1 3 1.09365 0.00015 - 3 Stretch 1 5 1.10152 0.00014 - 4 Stretch 1 6 1.10152 0.00014 - 5 Stretch 2 4 0.96791 -0.00075 - 6 Bend 1 2 4 107.68538 0.00001 - 7 Bend 2 1 3 106.63551 -0.00011 - 8 Bend 2 1 5 112.73843 0.00005 - 9 Bend 2 1 6 112.73843 0.00005 - 10 Bend 3 1 5 108.07450 0.00002 - 11 Bend 3 1 6 108.07450 0.00002 - 12 Bend 5 1 6 108.37512 -0.00003 - 13 Torsion 3 1 2 4 180.00000 0.00000 - 14 Torsion 4 2 1 5 -61.55502 -0.00002 - 15 Torsion 4 2 1 6 61.55502 0.00002 - NWChem DFT Module ----------------- - - + + Test with B3LYP - - + + Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -4007,7 +4235,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 - + XC Information -------------- B3LYP Method XC Potential @@ -4016,11 +4244,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - WARNING: Sum of nonlocal correlation is 0.810000000000000 - Sum of components do not equal unity or 0. - WARNING: Sum of nonlocal exchange is 0.920000000000000 - Sum of components do not equal unity or 0. - + Grid Information ---------------- Grid used for XC integration: medium @@ -4034,7 +4258,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Grid pruning is: on Number of quadrature shells: 233 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -4049,7 +4273,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 @@ -4057,341 +4281,346 @@ File balance: exchanges= 0 moved= 0 time= 0.0 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - Spatial weight screening/radius(au): 1.85D+01 Loading old vectors from job with title : Test with B3LYP - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a' 6 a" 7 a' 8 a' 9 a" 10 a' 11 a' 12 a' 13 a" 14 a' 15 a' 16 a' 17 a" 18 a' 19 a" - - Time after variat. SCF: 15.7 - Time prior to 1st pass: 15.7 + + Time after variat. SCF: 9.0 + Time prior to 1st pass: 9.0 #quartets = 1.615D+04 #integrals = 1.566D+05 #direct = 0.0% #cached =100.0% - Integral file = /state/partition2/bett.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/bett.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 62100 + Max. records in memory = 3 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = /state/partition2/bett.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/bett.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 11 Max. recs in file = 331181 + Max. records in memory = 11 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.77 12773229 - Stack Space remaining (MW): 13.11 13106845 + Heap Space remaining (MW): 16.05 16049999 + Stack Space remaining (MW): 16.38 16383645 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -115.7144047582 -1.56D+02 4.43D-05 2.35D-06 16.3 - d= 0,ls=0.0,diis 2 -115.7144050199 -2.62D-07 2.11D-05 1.27D-06 16.5 - d= 0,ls=0.0,diis 3 -115.7144051040 -8.41D-08 8.07D-06 3.54D-07 16.8 + d= 0,ls=0.0,diis 1 -115.7144013129 -1.56D+02 7.10D-05 5.72D-06 9.2 + d= 0,ls=0.0,diis 2 -115.7144025766 -1.26D-06 9.77D-06 1.51D-07 9.3 + d= 0,ls=0.0,diis 3 -115.7144025888 -1.22D-08 5.11D-06 5.89D-08 9.5 - Total DFT energy = -115.714405104020 - One electron energy = -236.847222514397 - Coulomb energy = 96.422035008092 - Exchange-Corr. energy = -15.507911189314 - Nuclear repulsion energy = 40.218693591599 + Total DFT energy = -115.714402588797 + One electron energy = -236.863159984006 + Coulomb energy = 96.429767321833 + Exchange-Corr. energy = -15.508468608212 + Nuclear repulsion energy = 40.227458681588 - Numeric. integr. density = 17.999998346254 + Numeric. integr. density = 17.999998265701 + + Total iterative time = 0.5s - Total iterative time = 1.0s - DFT Final Molecular Orbital Analysis ------------------------------------ - - Vector 2 Occ=2.000000D+00 E=-1.022469D+01 Symmetry=a' - MO Center= 1.1D-02, 6.6D-01, 2.2D-18, r^2= 2.8D-02 + + Vector 1 Occ=2.000000D+00 E=-1.914008D+01 Symmetry=a' + MO Center= 8.7D-02, -7.6D-01, 4.6D-19, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 -0.992898 1 C s - - Vector 3 Occ=2.000000D+00 E=-1.010477D+00 Symmetry=a' - MO Center= -7.3D-02, -5.7D-01, 3.1D-18, r^2= 5.9D-01 + 16 0.992809 2 O s + + Vector 2 Occ=2.000000D+00 E=-1.022458D+01 Symmetry=a' + MO Center= 1.1D-02, 6.6D-01, 1.2D-18, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.451718 2 O s 21 0.426185 2 O s - 16 -0.202545 2 O s - - Vector 4 Occ=2.000000D+00 E=-6.782345D-01 Symmetry=a' - MO Center= -5.2D-03, 4.8D-01, -6.1D-17, r^2= 1.5D+00 + 1 0.992897 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.010686D+00 Symmetry=a' + MO Center= -7.3D-02, -5.7D-01, 5.2D-18, r^2= 5.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 -0.361298 1 C s 6 -0.330747 1 C s - 19 -0.180020 2 O py 1 0.179922 1 C s - 21 0.172341 2 O s - - Vector 5 Occ=2.000000D+00 E=-5.023135D-01 Symmetry=a' - MO Center= -1.4D-01, -1.1D-01, -8.0D-17, r^2= 1.5D+00 + 17 -0.451613 2 O s 21 -0.425953 2 O s + 16 0.202495 2 O s + + Vector 4 Occ=2.000000D+00 E=-6.781991D-01 Symmetry=a' + MO Center= -5.5D-03, 4.8D-01, -7.2D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.333497 2 O px 19 0.266069 2 O py - 4 -0.240385 1 C py 33 -0.207622 4 H s - 3 0.205158 1 C px 22 0.175706 2 O px - - Vector 6 Occ=2.000000D+00 E=-4.340104D-01 Symmetry=a" - MO Center= -1.6D-01, 5.4D-01, 9.2D-16, r^2= 1.4D+00 + 2 -0.361370 1 C s 6 -0.330851 1 C s + 1 0.179969 1 C s 19 -0.179610 2 O py + 21 0.172492 2 O s + + Vector 5 Occ=2.000000D+00 E=-5.023304D-01 Symmetry=a' + MO Center= -1.4D-01, -1.1D-01, -8.5D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.424390 1 C pz 20 0.254110 2 O pz - 37 0.202685 6 H s 35 -0.202685 5 H s - 9 0.184125 1 C pz 38 0.163684 6 H s - 36 -0.163684 5 H s 24 0.160511 2 O pz - - Vector 7 Occ=2.000000D+00 E=-4.191772D-01 Symmetry=a' - MO Center= 3.0D-01, 2.3D-01, 4.3D-17, r^2= 1.5D+00 + 18 -0.334262 2 O px 19 -0.264616 2 O py + 4 0.238987 1 C py 33 0.207507 4 H s + 3 -0.206658 1 C px 22 -0.176095 2 O px + + Vector 6 Occ=2.000000D+00 E=-4.341958D-01 Symmetry=a" + MO Center= -1.6D-01, 5.4D-01, 7.3D-16, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 -0.346633 2 O py 3 0.322285 1 C px - 4 0.258678 1 C py 31 0.236536 3 H s - 23 -0.201994 2 O py 32 0.177105 3 H s - 7 0.169137 1 C px - - Vector 8 Occ=2.000000D+00 E=-3.302449D-01 Symmetry=a' - MO Center= 1.6D-01, -2.0D-01, 0.0D+00, r^2= 1.7D+00 + 5 0.424487 1 C pz 20 0.253856 2 O pz + 37 0.202786 6 H s 35 -0.202786 5 H s + 9 0.184030 1 C pz 38 0.163704 6 H s + 36 -0.163704 5 H s 24 0.160349 2 O pz + + Vector 7 Occ=2.000000D+00 E=-4.190344D-01 Symmetry=a' + MO Center= 3.0D-01, 2.3D-01, 2.3D-17, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.410529 2 O px 21 0.328782 2 O s - 22 0.277671 2 O px 3 -0.264156 1 C px - 19 -0.223146 2 O py 32 -0.176103 3 H s - 31 -0.174392 3 H s 23 -0.160927 2 O py - 33 -0.151464 4 H s - - Vector 9 Occ=2.000000D+00 E=-2.645185D-01 Symmetry=a" - MO Center= -2.2D-02, -3.8D-01, -9.6D-16, r^2= 1.3D+00 + 19 0.348186 2 O py 3 -0.320829 1 C px + 4 -0.260189 1 C py 31 -0.236209 3 H s + 23 0.202852 2 O py 32 -0.176885 3 H s + 7 -0.168698 1 C px + + Vector 8 Occ=2.000000D+00 E=-3.305854D-01 Symmetry=a' + MO Center= 1.6D-01, -2.0D-01, -1.1D-17, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.596141 2 O pz 24 0.464117 2 O pz - 36 0.192338 5 H s 38 -0.192338 6 H s - 5 -0.177636 1 C pz - - Vector 10 Occ=0.000000D+00 E= 7.521578D-02 Symmetry=a' - MO Center= -7.8D-01, -6.2D-01, -1.9D-16, r^2= 2.7D+00 + 18 -0.410034 2 O px 21 -0.329037 2 O s + 22 -0.277130 2 O px 3 0.264753 1 C px + 19 0.222917 2 O py 32 0.176115 3 H s + 31 0.174675 3 H s 23 0.160622 2 O py + 33 0.151729 4 H s + + Vector 9 Occ=2.000000D+00 E=-2.645412D-01 Symmetry=a" + MO Center= -2.1D-02, -3.8D-01, -3.7D-16, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 -1.223509 4 H s 21 1.123525 2 O s - 6 0.628742 1 C s 8 0.569551 1 C py - 36 -0.461294 5 H s 38 -0.461294 6 H s - 22 -0.457564 2 O px 32 -0.304735 3 H s - 18 -0.256815 2 O px 4 0.199814 1 C py - - Vector 11 Occ=0.000000D+00 E= 1.307562D-01 Symmetry=a' - MO Center= -9.9D-02, 9.2D-01, -1.7D-14, r^2= 3.8D+00 + 20 0.596274 2 O pz 24 0.464192 2 O pz + 36 0.192200 5 H s 38 -0.192200 6 H s + 5 -0.177596 1 C pz + + Vector 10 Occ=0.000000D+00 E= 7.527120D-02 Symmetry=a' + MO Center= -7.8D-01, -6.1D-01, 1.8D-15, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 2.397809 1 C s 36 -1.097581 5 H s - 38 -1.097581 6 H s 32 -1.056683 3 H s - 21 -0.708993 2 O s 34 0.514921 4 H s - 23 -0.212665 2 O py 22 0.211106 2 O px - 2 0.210613 1 C s 8 0.182988 1 C py - - Vector 12 Occ=0.000000D+00 E= 1.667036D-01 Symmetry=a' - MO Center= 4.7D-01, 9.1D-01, 7.5D-16, r^2= 2.8D+00 + 34 -1.222121 4 H s 21 1.121482 2 O s + 6 0.636609 1 C s 8 0.570114 1 C py + 38 -0.463682 6 H s 36 -0.463682 5 H s + 22 -0.457559 2 O px 32 -0.309734 3 H s + 18 -0.256527 2 O px 4 0.199821 1 C py + + Vector 11 Occ=0.000000D+00 E= 1.309640D-01 Symmetry=a' + MO Center= -1.0D-01, 9.1D-01, -6.2D-15, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 -1.754672 3 H s 7 1.245118 1 C px - 38 0.717053 6 H s 36 0.717053 5 H s - 8 0.434781 1 C py 3 0.411517 1 C px - 34 0.286428 4 H s 23 0.251774 2 O py - 21 0.150581 2 O s - - Vector 13 Occ=0.000000D+00 E= 1.751568D-01 Symmetry=a" - MO Center= -4.7D-01, 1.0D+00, 1.6D-14, r^2= 2.8D+00 + 6 -2.397677 1 C s 36 1.097190 5 H s + 38 1.097190 6 H s 32 1.054819 3 H s + 21 0.714071 2 O s 34 -0.519270 4 H s + 23 0.213956 2 O py 22 -0.212880 2 O px + 2 -0.210402 1 C s 8 -0.178898 1 C py + + Vector 12 Occ=0.000000D+00 E= 1.666422D-01 Symmetry=a' + MO Center= 4.7D-01, 9.1D-01, 3.9D-15, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -1.519153 6 H s 36 1.519153 5 H s - 9 1.318189 1 C pz 5 0.461183 1 C pz - 24 -0.238285 2 O pz - - Vector 14 Occ=0.000000D+00 E= 2.059181D-01 Symmetry=a' - MO Center= -6.5D-02, 2.6D-01, -4.4D-16, r^2= 2.7D+00 + 32 -1.754183 3 H s 7 1.245368 1 C px + 38 0.717737 6 H s 36 0.717737 5 H s + 8 0.435207 1 C py 3 0.411313 1 C px + 34 0.290814 4 H s 23 0.252022 2 O py + + Vector 13 Occ=0.000000D+00 E= 1.752188D-01 Symmetry=a" + MO Center= -4.7D-01, 1.0D+00, 3.1D-16, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 -1.304967 1 C py 34 -0.865915 4 H s - 23 -0.831780 2 O py 6 0.728072 1 C s - 21 -0.672825 2 O s 7 0.541443 1 C px - 32 -0.509801 3 H s 38 0.437555 6 H s - 36 0.437555 5 H s 19 -0.371136 2 O py - - Vector 15 Occ=0.000000D+00 E= 5.342655D-01 Symmetry=a' - MO Center= 8.2D-02, 5.9D-01, 6.7D-16, r^2= 1.8D+00 + 36 1.520737 5 H s 38 -1.520737 6 H s + 9 1.319367 1 C pz 5 0.460960 1 C pz + 24 -0.238126 2 O pz + + Vector 14 Occ=0.000000D+00 E= 2.058369D-01 Symmetry=a' + MO Center= -6.5D-02, 2.6D-01, -7.5D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.426264 1 C py 4 -0.931816 1 C py - 21 0.806577 2 O s 6 -0.451927 1 C s - 7 -0.383372 1 C px 2 0.366843 1 C s - 19 -0.293057 2 O py 34 0.237507 4 H s - 23 0.220087 2 O py 3 0.171059 1 C px - - Vector 16 Occ=0.000000D+00 E= 5.672756D-01 Symmetry=a' - MO Center= -2.8D-01, 5.8D-01, -4.4D-16, r^2= 2.1D+00 + 8 -1.303770 1 C py 34 -0.866201 4 H s + 23 -0.830610 2 O py 6 0.725835 1 C s + 21 -0.671063 2 O s 7 0.543819 1 C px + 32 -0.511403 3 H s 36 0.439111 5 H s + 38 0.439111 6 H s 19 -0.370907 2 O py + + Vector 15 Occ=0.000000D+00 E= 5.341520D-01 Symmetry=a' + MO Center= 8.2D-02, 5.9D-01, 1.5D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.660951 1 C px 3 -0.734006 1 C px - 31 -0.475318 3 H s 32 -0.447451 3 H s - 8 0.402611 1 C py 4 -0.278360 1 C py - 21 0.231538 2 O s 34 0.189452 4 H s - 37 0.187861 6 H s 35 0.187861 5 H s - - Vector 17 Occ=0.000000D+00 E= 5.774237D-01 Symmetry=a" - MO Center= 2.5D-01, 5.7D-01, -5.0D-16, r^2= 2.0D+00 + 8 -1.425038 1 C py 4 0.930543 1 C py + 21 -0.805581 2 O s 6 0.451257 1 C s + 7 0.388617 1 C px 2 -0.365937 1 C s + 19 0.292848 2 O py 34 -0.239717 4 H s + 23 -0.219899 2 O py 3 -0.173587 1 C px + + Vector 16 Occ=0.000000D+00 E= 5.675519D-01 Symmetry=a' + MO Center= -2.8D-01, 5.8D-01, -2.3D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 -1.732740 1 C pz 5 0.736625 1 C pz - 38 0.407033 6 H s 36 -0.407033 5 H s - 37 0.397921 6 H s 35 -0.397921 5 H s - 20 0.231951 2 O pz 12 -0.179386 1 C dxz - 24 0.165238 2 O pz - - Vector 18 Occ=0.000000D+00 E= 7.862893D-01 Symmetry=a' - MO Center= -2.3D-01, -3.7D-01, 2.8D-15, r^2= 2.5D+00 + 7 1.663177 1 C px 3 -0.733957 1 C px + 31 -0.475286 3 H s 32 -0.450017 3 H s + 8 0.408638 1 C py 4 -0.281675 1 C py + 21 0.233953 2 O s 34 0.195106 4 H s + 35 0.186766 5 H s 37 0.186766 6 H s + + Vector 17 Occ=0.000000D+00 E= 5.772094D-01 Symmetry=a" + MO Center= 2.5D-01, 5.7D-01, -1.8D-15, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 32 0.980633 3 H s 7 -0.955113 1 C px - 33 0.889133 4 H s 34 -0.640208 4 H s - 38 -0.514280 6 H s 36 -0.514280 5 H s - 3 0.467981 1 C px 23 0.372020 2 O py - 37 0.340521 6 H s 35 0.340521 5 H s - - Vector 19 Occ=0.000000D+00 E= 8.487798D-01 Symmetry=a" - MO Center= -3.7D-01, 9.0D-01, 8.1D-15, r^2= 2.1D+00 + 9 -1.733541 1 C pz 5 0.736283 1 C pz + 38 0.407774 6 H s 36 -0.407774 5 H s + 37 0.397955 6 H s 35 -0.397955 5 H s + 20 0.231764 2 O pz 12 -0.179477 1 C dxz + 24 0.165495 2 O pz + + Vector 18 Occ=0.000000D+00 E= 7.865999D-01 Symmetry=a' + MO Center= -2.3D-01, -3.7D-01, -1.9D-16, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 -1.455476 6 H s 36 1.455476 5 H s - 9 1.433430 1 C pz 5 -0.830457 1 C pz - 37 0.677479 6 H s 35 -0.677479 5 H s - 24 -0.323765 2 O pz 14 0.236729 1 C dyz - 12 -0.225157 1 C dxz 20 0.220004 2 O pz - + 32 0.977479 3 H s 7 -0.950879 1 C px + 33 0.888962 4 H s 34 -0.638683 4 H s + 36 -0.514787 5 H s 38 -0.514787 6 H s + 3 0.467138 1 C px 23 0.373916 2 O py + 35 0.340339 5 H s 37 0.340339 6 H s + + Vector 19 Occ=0.000000D+00 E= 8.490889D-01 Symmetry=a" + MO Center= -3.7D-01, 9.0D-01, 8.2D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 -1.455685 6 H s 36 1.455685 5 H s + 9 1.434128 1 C pz 5 -0.830941 1 C pz + 37 0.677307 6 H s 35 -0.677307 5 H s + 24 -0.324422 2 O pz 14 0.236483 1 C dyz + 12 -0.225512 1 C dxz 20 0.220656 2 O pz + center of mass -------------- - x = 0.04356774 y = -0.12379735 z = 0.00000000 + x = 0.04422829 y = -0.12393503 z = 0.00000000 moments of inertia (a.u.) ------------------ - 72.831967148856 -0.069419809443 0.000000000000 - -0.069419809443 14.190116856785 0.000000000000 - 0.000000000000 0.000000000000 75.537345162041 - + 72.784846731795 -0.018471044784 0.000000000000 + -0.018471044784 14.197085589799 0.000000000000 + 0.000000000000 0.000000000000 75.504226151014 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 - - 1 1 0 0 -0.583656 -0.279991 -0.279991 -0.023674 - 1 0 1 0 0.321749 0.193135 0.193135 -0.064521 + + 1 1 0 0 -0.584383 -0.285317 -0.285317 -0.013748 + 1 0 1 0 0.323683 0.195124 0.195124 -0.066564 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - - 2 2 0 0 -8.757575 -8.493678 -8.493678 8.229781 - 2 1 1 0 1.627110 0.022290 0.022290 1.582530 + + 2 2 0 0 -8.755108 -8.496468 -8.496468 8.237828 + 2 1 1 0 1.622121 0.035799 0.035799 1.550522 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -9.518872 -25.653733 -25.653733 41.788594 + 2 0 2 0 -9.530767 -25.637249 -25.637249 41.743731 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -10.098260 -7.898022 -7.898022 5.697784 - + 2 0 0 2 -10.096686 -7.895491 -7.895491 5.694295 + Parallel integral file used 5 records with 0 large values Line search: - step= 1.00 grad=-1.9D-06 hess= 1.0D-06 energy= -115.714405 mode=accept - new step= 1.00 predicted energy= -115.714405 + step= 1.00 grad=-5.7D-06 hess= 3.4D-06 energy= -115.714403 mode=accept + new step= 1.00 predicted energy= -115.714403 -------- Step 2 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.01092769 0.66061829 0.00000000 - 2 O 8.0000 0.08647400 -0.75593920 0.00000000 - 3 H 1.0000 1.04010061 1.02987970 0.00000000 - 4 H 1.0000 -0.81967567 -1.09874020 0.00000000 - 5 H 1.0000 -0.49515534 1.05926058 -0.89318036 - 6 H 1.0000 -0.49515534 1.05926058 0.89318036 - + 1 C 6.0000 0.01075189 0.66055165 0.00000000 + 2 O 8.0000 0.08734990 -0.75604601 0.00000000 + 3 H 1.0000 1.04024986 1.02941344 0.00000000 + 4 H 1.0000 -0.81953127 -1.09555781 0.00000000 + 5 H 1.0000 -0.49565221 1.05798925 -0.89290685 + 6 H 1.0000 -0.49565221 1.05798925 0.89290685 + Atomic Mass ----------- - + C 12.000000 O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 40.2186935916 + + Effective nuclear repulsion energy (a.u.) 40.2274586816 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0236736831 -0.0645213495 0.0000000000 - + -0.0137482498 -0.0665638735 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - + + NWChem DFT Module ----------------- - - + + Test with B3LYP - - + + The DFT is already converged - Total DFT energy = -115.714405104020 + Total DFT energy = -115.714402588797 + + - - NWChem DFT Gradient Module -------------------------- - - + + Test with B3LYP - - + + charge = 0.00 wavefunction = closed shell @@ -4403,52 +4632,470 @@ File balance: exchanges= 0 moved= 0 time= 0.0 atom coordinates gradient x y z x y z - 1 C 0.020650 1.248388 0.000000 0.000017 0.000003 0.000000 - 2 O 0.163412 -1.428518 0.000000 0.000113 0.000113 0.000000 - 3 H 1.965505 1.946190 0.000000 0.000003 -0.000027 0.000000 - 4 H -1.548962 -2.076318 0.000000 -0.000122 -0.000059 0.000000 - 5 H -0.935708 2.001712 -1.687866 -0.000005 -0.000015 0.000003 - 6 H -0.935708 2.001712 1.687866 -0.000005 -0.000015 -0.000003 - + 1 C 0.020318 1.248262 0.000000 -0.000705 0.000217 0.000000 + 2 O 0.165067 -1.428720 0.000000 0.000159 -0.000158 0.000000 + 3 H 1.965787 1.945309 0.000000 0.000187 -0.000206 0.000000 + 4 H -1.548690 -2.070304 0.000000 0.000213 0.000551 0.000000 + 5 H -0.936647 1.999310 -1.687349 0.000073 -0.000202 0.000242 + 6 H -0.936647 1.999310 1.687349 0.000073 -0.000202 -0.000242 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.46 | + | CPU | 0.00 | 0.24 | ---------------------------------------- - | WALL | 0.00 | 0.46 | + | WALL | 0.00 | 0.24 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -115.71440510 -8.3D-07 0.00013 0.00004 0.00066 0.00156 21.5 +@ 2 -115.71440259 -2.3D-06 0.00070 0.00026 0.00079 0.00185 11.1 + ok ok + + + NWChem DFT Module + ----------------- + + + Test with B3LYP + + + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 18 + Alpha electrons : 9 + Beta electrons : 9 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 38 + number of shells: 20 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 5.00D-04 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange 0.200 + Slater Exchange Functional 0.800 local + Becke 1988 Exchange Functional 0.720 non-local + Lee-Yang-Parr Correlation Functional 0.810 + VWN I RPA Correlation Functional 0.190 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Mura-Knowles + Angular quadrature: Lebedev. + Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. + --- ---------- --------- --------- --------- + C 0.70 49 7.0 434 + O 0.60 49 7.0 434 + H 0.35 45 8.0 434 + Grid pruning is: on + Number of quadrature shells: 233 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + Loading old vectors from job with title : + +Test with B3LYP + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a' 2 a" + + Orbital symmetries: + + 1 a' 2 a' 3 a' 4 a' 5 a' + 6 a" 7 a' 8 a' 9 a" 10 a' + 11 a' 12 a' 13 a" 14 a' 15 a' + 16 a' 17 a" 18 a' 19 a" + + Time after variat. SCF: 10.0 + Time prior to 1st pass: 10.0 + + #quartets = 1.615D+04 #integrals = 1.566D+05 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/bett.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 3 Max. records in file = 20851 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/bett.gridpts.0 + Record size in doubles = 12289 No. of grid_pts per rec = 3070 + Max. records in memory = 11 Max. recs in file = 111204 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 16.05 16049999 + Stack Space remaining (MW): 16.38 16383645 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -115.7144037015 -1.56D+02 2.85D-05 7.64D-07 10.2 + d= 0,ls=0.0,diis 2 -115.7144038348 -1.33D-07 9.17D-06 1.55D-07 10.3 + + + Total DFT energy = -115.714403834754 + One electron energy = -236.857853564293 + Coulomb energy = 96.426379487331 + Exchange-Corr. energy = -15.508084463676 + Nuclear repulsion energy = 40.225154705884 + + Numeric. integr. density = 17.999998304134 + + Total iterative time = 0.3s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 1 Occ=2.000000D+00 E=-1.914007D+01 Symmetry=a' + MO Center= 8.7D-02, -7.6D-01, -5.8D-19, r^2= 1.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.992809 2 O s + + Vector 2 Occ=2.000000D+00 E=-1.022477D+01 Symmetry=a' + MO Center= 1.1D-02, 6.6D-01, 7.0D-19, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 -0.992898 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.010679D+00 Symmetry=a' + MO Center= -7.3D-02, -5.7D-01, -3.8D-18, r^2= 5.9D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 0.451624 2 O s 21 0.425971 2 O s + 16 -0.202501 2 O s + + Vector 4 Occ=2.000000D+00 E=-6.781895D-01 Symmetry=a' + MO Center= -5.2D-03, 4.8D-01, -5.8D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 -0.361356 1 C s 6 -0.330878 1 C s + 1 0.179948 1 C s 19 -0.179750 2 O py + 21 0.172523 2 O s + + Vector 5 Occ=2.000000D+00 E=-5.023428D-01 Symmetry=a' + MO Center= -1.4D-01, -1.1D-01, -9.5D-18, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.334130 2 O px 19 0.264884 2 O py + 4 -0.239392 1 C py 33 -0.207533 4 H s + 3 0.206229 1 C px 22 0.176022 2 O px + + Vector 6 Occ=2.000000D+00 E=-4.341233D-01 Symmetry=a" + MO Center= -1.6D-01, 5.4D-01, 1.1D-16, r^2= 1.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.424411 1 C pz 20 0.254070 2 O pz + 37 0.202698 6 H s 35 -0.202698 5 H s + 9 0.184074 1 C pz 36 -0.163691 5 H s + 38 0.163691 6 H s 24 0.160494 2 O pz + + Vector 7 Occ=2.000000D+00 E=-4.191570D-01 Symmetry=a' + MO Center= 3.0D-01, 2.3D-01, 8.6D-17, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 0.347703 2 O py 3 -0.321325 1 C px + 4 -0.259772 1 C py 31 -0.236352 3 H s + 23 0.202549 2 O py 32 -0.176934 3 H s + 7 -0.168828 1 C px + + Vector 8 Occ=2.000000D+00 E=-3.304997D-01 Symmetry=a' + MO Center= 1.6D-01, -2.0D-01, 6.3D-17, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 0.410125 2 O px 21 0.328934 2 O s + 22 0.277253 2 O px 3 -0.264503 1 C px + 19 -0.223208 2 O py 32 -0.176052 3 H s + 31 -0.174500 3 H s 23 -0.160852 2 O py + 33 -0.151639 4 H s + + Vector 9 Occ=2.000000D+00 E=-2.645133D-01 Symmetry=a" + MO Center= -2.2D-02, -3.8D-01, -1.1D-16, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.596171 2 O pz 24 0.464154 2 O pz + 38 -0.192288 6 H s 36 0.192288 5 H s + 5 -0.177674 1 C pz + + Vector 10 Occ=0.000000D+00 E= 7.522993D-02 Symmetry=a' + MO Center= -7.8D-01, -6.1D-01, 5.5D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -1.222287 4 H s 21 1.121688 2 O s + 6 0.635306 1 C s 8 0.569867 1 C py + 38 -0.463740 6 H s 36 -0.463740 5 H s + 22 -0.457337 2 O px 32 -0.308051 3 H s + 18 -0.256493 2 O px 4 0.199822 1 C py + + Vector 11 Occ=0.000000D+00 E= 1.308729D-01 Symmetry=a' + MO Center= -1.0D-01, 9.1D-01, -4.3D-15, r^2= 3.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 2.396509 1 C s 36 -1.096711 5 H s + 38 -1.096711 6 H s 32 -1.055104 3 H s + 21 -0.713289 2 O s 34 0.519018 4 H s + 23 -0.213497 2 O py 22 0.212664 2 O px + 2 0.210488 1 C s 8 0.179798 1 C py + + Vector 12 Occ=0.000000D+00 E= 1.666787D-01 Symmetry=a' + MO Center= 4.7D-01, 9.1D-01, -5.3D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 -1.755274 3 H s 7 1.245966 1 C px + 36 0.717732 5 H s 38 0.717732 6 H s + 8 0.434783 1 C py 3 0.411561 1 C px + 34 0.287871 4 H s 23 0.251289 2 O py + + Vector 13 Occ=0.000000D+00 E= 1.750834D-01 Symmetry=a" + MO Center= -4.7D-01, 1.0D+00, 9.5D-15, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 38 1.519348 6 H s 36 -1.519348 5 H s + 9 -1.318382 1 C pz 5 -0.461090 1 C pz + 24 0.238154 2 O pz + + Vector 14 Occ=0.000000D+00 E= 2.058587D-01 Symmetry=a' + MO Center= -6.5D-02, 2.6D-01, 4.0D-16, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.304463 1 C py 34 0.866498 4 H s + 23 0.831226 2 O py 6 -0.727873 1 C s + 21 0.671997 2 O s 7 -0.541473 1 C px + 32 0.508985 3 H s 38 -0.437197 6 H s + 36 -0.437197 5 H s 19 0.371080 2 O py + + Vector 15 Occ=0.000000D+00 E= 5.341998D-01 Symmetry=a' + MO Center= 8.2D-02, 5.9D-01, -1.5D-16, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.425544 1 C py 4 -0.931362 1 C py + 21 0.805919 2 O s 6 -0.452015 1 C s + 7 -0.384845 1 C px 2 0.366539 1 C s + 19 -0.292932 2 O py 34 0.239419 4 H s + 23 0.219651 2 O py 3 0.171979 1 C px + + Vector 16 Occ=0.000000D+00 E= 5.675208D-01 Symmetry=a' + MO Center= -2.8D-01, 5.8D-01, 6.6D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 1.663701 1 C px 3 -0.734217 1 C px + 31 -0.475532 3 H s 32 -0.450100 3 H s + 8 0.405690 1 C py 4 -0.279353 1 C py + 21 0.232783 2 O s 34 0.193264 4 H s + 35 0.187099 5 H s 37 0.187099 6 H s + + Vector 17 Occ=0.000000D+00 E= 5.772722D-01 Symmetry=a" + MO Center= 2.5D-01, 5.7D-01, 3.7D-16, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 -1.732947 1 C pz 5 0.736712 1 C pz + 36 -0.407127 5 H s 38 0.407127 6 H s + 37 0.397831 6 H s 35 -0.397831 5 H s + 20 0.231633 2 O pz 12 -0.179547 1 C dxz + 24 0.165488 2 O pz + + Vector 18 Occ=0.000000D+00 E= 7.864355D-01 Symmetry=a' + MO Center= -2.3D-01, -3.7D-01, -9.0D-16, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 0.978321 3 H s 7 -0.952505 1 C px + 33 0.888658 4 H s 34 -0.638866 4 H s + 36 -0.515690 5 H s 38 -0.515690 6 H s + 3 0.467616 1 C px 23 0.373039 2 O py + 35 0.340776 5 H s 37 0.340776 6 H s + + Vector 19 Occ=0.000000D+00 E= 8.487790D-01 Symmetry=a" + MO Center= -3.7D-01, 9.0D-01, -6.1D-15, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 -1.455236 5 H s 38 1.455236 6 H s + 9 -1.433058 1 C pz 5 0.830368 1 C pz + 35 0.677496 5 H s 37 -0.677496 6 H s + 24 0.323941 2 O pz 14 -0.236354 1 C dyz + 12 0.225569 1 C dxz 20 -0.220369 2 O pz + + + center of mass + -------------- + x = 0.04422119 y = -0.12395610 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 72.789355342884 -0.043120813586 0.000000000000 + -0.043120813586 14.199312292815 0.000000000000 + 0.000000000000 0.000000000000 75.505645951365 + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 0.000000 -9.000000 -9.000000 18.000000 + + 1 1 0 0 -0.584019 -0.285038 -0.285038 -0.013942 + 1 0 1 0 0.323029 0.194944 0.194944 -0.066859 + 1 0 0 1 0.000000 0.000000 0.000000 0.000000 + + 2 2 0 0 -8.754773 -8.496637 -8.496637 8.238501 + 2 1 1 0 1.623971 0.029706 0.029706 1.564558 + 2 1 0 1 0.000000 0.000000 0.000000 0.000000 + 2 0 2 0 -9.528541 -25.639001 -25.639001 41.749461 + 2 0 1 1 0.000000 0.000000 0.000000 0.000000 + 2 0 0 2 -10.097440 -7.897186 -7.897186 5.696932 + + + Parallel integral file used 4 records with 0 large values + + Line search: + step= 1.00 grad=-1.7D-06 hess= 4.3D-07 energy= -115.714404 mode=accept + new step= 1.00 predicted energy= -115.714404 + + -------- + Step 3 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 0.01109684 0.66047135 0.00000000 + 2 O 8.0000 0.08708886 -0.75601094 0.00000000 + 3 H 1.0000 1.04035248 1.02975328 0.00000000 + 4 H 1.0000 -0.81969977 -1.09615879 0.00000000 + 5 H 1.0000 -0.49566122 1.05814243 -0.89311359 + 6 H 1.0000 -0.49566122 1.05814243 0.89311359 + + Atomic Mass + ----------- + + C 12.000000 + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 40.2251547059 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + -0.0139420037 -0.0668586951 0.0000000000 + + Symmetry information + -------------------- + + Group name Cs + Group number 2 + Group order 2 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 3 4 5 + + + NWChem DFT Module + ----------------- + + + Test with B3LYP + + + + The DFT is already converged + + Total DFT energy = -115.714403834754 + + + + NWChem DFT Gradient Module + -------------------------- + + + Test with B3LYP + + + + charge = 0.00 + wavefunction = closed shell + + Using symmetry + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.020970 1.248110 0.000000 -0.000207 0.000012 0.000000 + 2 O 0.164574 -1.428654 0.000000 0.000091 0.000002 0.000000 + 3 H 1.965981 1.945952 0.000000 0.000113 -0.000135 0.000000 + 4 H -1.549008 -2.071440 0.000000 0.000108 0.000378 0.000000 + 5 H -0.936664 1.999599 -1.687740 -0.000052 -0.000128 0.000049 + 6 H -0.936664 1.999599 1.687740 -0.000052 -0.000128 -0.000049 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.23 | + ---------------------------------------- + | WALL | 0.00 | 0.23 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -115.71440383 -1.2D-06 0.00038 0.00012 0.00041 0.00114 12.0 ok ok ok ok - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.41857 -0.00005 - 2 Stretch 1 3 1.09341 -0.00001 - 3 Stretch 1 5 1.10127 0.00000 - 4 Stretch 1 6 1.10127 0.00000 - 5 Stretch 2 4 0.96882 0.00013 - 6 Bend 1 2 4 107.66914 0.00001 - 7 Bend 2 1 3 106.68495 -0.00001 - 8 Bend 2 1 5 112.70222 -0.00001 - 9 Bend 2 1 6 112.70222 -0.00001 - 10 Bend 3 1 5 108.07714 0.00001 - 11 Bend 3 1 6 108.07714 0.00001 - 12 Bend 5 1 6 108.39572 0.00001 - 13 Torsion 3 1 2 4 180.00000 0.00000 - 14 Torsion 4 2 1 5 -61.54075 0.00000 - 15 Torsion 4 2 1 6 61.54075 0.00000 - - ---------------------- Optimization converged ---------------------- @@ -4456,117 +5103,63 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -115.71440510 -8.3D-07 0.00013 0.00004 0.00066 0.00156 21.5 +@ 3 -115.71440383 -1.2D-06 0.00038 0.00012 0.00041 0.00114 12.0 ok ok ok ok - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.41857 -0.00005 - 2 Stretch 1 3 1.09341 -0.00001 - 3 Stretch 1 5 1.10127 0.00000 - 4 Stretch 1 6 1.10127 0.00000 - 5 Stretch 2 4 0.96882 0.00013 - 6 Bend 1 2 4 107.66914 0.00001 - 7 Bend 2 1 3 106.68495 -0.00001 - 8 Bend 2 1 5 112.70222 -0.00001 - 9 Bend 2 1 6 112.70222 -0.00001 - 10 Bend 3 1 5 108.07714 0.00001 - 11 Bend 3 1 6 108.07714 0.00001 - 12 Bend 5 1 6 108.39572 0.00001 - 13 Torsion 3 1 2 4 180.00000 0.00000 - 14 Torsion 4 2 1 5 -61.54075 0.00000 - 15 Torsion 4 2 1 6 61.54075 0.00000 - - - Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.01092769 0.66061829 0.00000000 - 2 O 8.0000 0.08647400 -0.75593920 0.00000000 - 3 H 1.0000 1.04010061 1.02987970 0.00000000 - 4 H 1.0000 -0.81967567 -1.09874020 0.00000000 - 5 H 1.0000 -0.49515534 1.05926058 -0.89318036 - 6 H 1.0000 -0.49515534 1.05926058 0.89318036 - + 1 C 6.0000 0.01109684 0.66047135 0.00000000 + 2 O 8.0000 0.08708886 -0.75601094 0.00000000 + 3 H 1.0000 1.04035248 1.02975328 0.00000000 + 4 H 1.0000 -0.81969977 -1.09615879 0.00000000 + 5 H 1.0000 -0.49566122 1.05814243 -0.89311359 + 6 H 1.0000 -0.49566122 1.05814243 0.89311359 + Atomic Mass ----------- - + C 12.000000 O 15.994910 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 40.2186935916 + + Effective nuclear repulsion energy (a.u.) 40.2251547059 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0236736831 -0.0645213495 0.0000000000 - + -0.0139420037 -0.0668586951 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 3 4 5 - - - Final and change from initial internal coordinates - -------------------------------------------------- - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Change - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.41857 -0.00140 - 2 Stretch 1 3 1.09341 -0.00448 - 3 Stretch 1 5 1.10127 -0.00544 - 4 Stretch 1 6 1.10127 -0.00544 - 5 Stretch 2 4 0.96882 -0.00299 - 6 Bend 1 2 4 107.66914 0.92815 - 7 Bend 2 1 3 106.68495 0.14985 - 8 Bend 2 1 5 112.70222 -0.34237 - 9 Bend 2 1 6 112.70222 -0.34237 - 10 Bend 3 1 5 108.07714 0.18501 - 11 Bend 3 1 6 108.07714 0.18501 - 12 Bend 5 1 6 108.39572 0.20761 - 13 Torsion 3 1 2 4 180.00000 0.00000 - 14 Torsion 4 2 1 5 -61.54075 0.12841 - 15 Torsion 4 2 1 6 61.54075 -0.12841 - ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ - 2 O | 1 C | 2.68071 | 1.41857 - 3 H | 1 C | 2.06625 | 1.09341 - 4 H | 2 O | 1.83081 | 0.96882 - 5 H | 1 C | 2.08111 | 1.10128 - 6 H | 1 C | 2.08111 | 1.10128 + 2 O | 1 C | 2.68061 | 1.41852 + 3 H | 1 C | 2.06641 | 1.09350 + 4 H | 2 O | 1.83017 | 0.96849 + 5 H | 1 C | 2.08093 | 1.10118 + 6 H | 1 C | 2.08093 | 1.10118 ------------------------------------------------------------------------------ number of included internuclear distances: 5 ============================================================================== @@ -4578,13 +5171,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ - 2 O | 1 C | 3 H | 106.68 - 2 O | 1 C | 5 H | 112.70 - 2 O | 1 C | 6 H | 112.70 - 3 H | 1 C | 5 H | 108.08 - 3 H | 1 C | 6 H | 108.08 + 2 O | 1 C | 3 H | 106.67 + 2 O | 1 C | 5 H | 112.66 + 2 O | 1 C | 6 H | 112.66 + 3 H | 1 C | 5 H | 108.13 + 3 H | 1 C | 6 H | 108.13 5 H | 1 C | 6 H | 108.40 - 1 C | 2 O | 4 H | 107.67 + 1 C | 2 O | 4 H | 107.49 ------------------------------------------------------------------------------ number of included internuclear angles: 7 ============================================================================== @@ -4592,13 +5185,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 - Task times cpu: 7.8s wall: 9.4s - - - NWChem Input Module - ------------------- - - + Task times cpu: 4.1s wall: 4.5s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -4609,12 +5196,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1139 1139 5.70e+04 5964 1.15e+04 7 0 0 -number of processes/call 1.25e+00 1.47e+00 1.16e+00 4.00e+00 0.00e+00 -bytes total: 2.70e+07 6.54e+06 1.09e+07 5.04e+02 0.00e+00 0.00e+00 -bytes remote: 9.75e+06 1.57e+06 4.41e+06 3.36e+02 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 257952 bytes - +calls: 1725 1725 7.59e+04 5781 1.72e+04 0 0 3851 +number of processes/call 1.14e+00 1.61e+00 1.00e+00 0.00e+00 0.00e+00 +bytes total: 3.36e+07 9.00e+06 6.55e+06 0.00e+00 0.00e+00 3.08e+04 +bytes remote: 9.34e+06 1.94e+06 1.93e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 272352 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -4623,48 +5209,47 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 25 50 + maximum number of blocks 25 52 current total bytes 0 0 - maximum total bytes 2671776 31123608 - maximum total K-bytes 2672 31124 + maximum total bytes 2672016 31123608 + maximum total K-bytes 2673 31124 maximum total M-bytes 3 32 + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.7" (2005), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - E. Apra, T. L. Windus, T. P. Straatsma, E. J. Bylaska, W. de Jong, - S. Hirata, M. Valiev, M. T. Hackler, L. Pollack, K. Kowalski, - R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, - V. Tipparaju, M. Krishnan, A. A. Auer, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, - B. Meng, T. Nakajima, S. Niu, M. Rosing, G. Sandrone, M. Stave, - H. Taylor, G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.7" (2005), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - - Total times cpu: 17.3s wall: 21.6s + Total times cpu: 10.7s wall: 12.0s diff --git a/QA/tests/dielsalder/dielsalder.out b/QA/tests/dielsalder/dielsalder.out index 70648b620b..ac93b398da 100644 --- a/QA/tests/dielsalder/dielsalder.out +++ b/QA/tests/dielsalder/dielsalder.out @@ -68,7 +68,7 @@ task scf saddle # go for the TS - Northwest Computational Chemistry Package (NWChem) 4.0 + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ @@ -76,78 +76,43 @@ task scf saddle # go for the TS Pacific Northwest National Laboratory Richland, WA 99352 - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = snickers - program = /msrc/home/sohirata/nwchem/bin/LINUX/nwchem - date = Fri Jan 4 16:28:50 2002 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:34:07 2010 - compiled = Fri Jan 4 13:57:12 PST 2002 - source = /msrc/home/sohirata/nwchem + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = dielsalder.nw prefix = dielsalder. - data base = ./dielsalder.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -155,19 +120,19 @@ task scf saddle # go for the TS Memory information ------------------ - heap = 8847354 doubles = 67.5 Mbytes - stack = 2949107 doubles = 22.5 Mbytes - global = 11796484 doubles = 90.0 Mbytes (within heap+stack) - total = 11796461 doubles = 90.0 Mbytes - verify = yes - hardfail = no + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - 0 permanent = . - 0 scratch = . + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir @@ -176,9 +141,8 @@ task scf saddle # go for the TS ------------------- - parent diels-alder - constrained geometry optimization + saddle search - ---------------------------------------------------------------------- - + parent diels-alder - constrained geometry optimization + saddle search + ---------------------------------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -367,6 +331,29 @@ task scf saddle # go for the TS 114 Torsion 13 2 1 14 0.00000 115 Torsion 16 6 7 17 0.00000 + + XYZ format geometry + ------------------- + 17 + geometry + C 0.51736776 -1.27307394 0.66145412 + C 0.51736776 -1.27307394 -0.66145412 + C -0.32721991 -0.08740284 1.13282212 + C -0.32721991 -0.08740284 -1.13282212 + C -1.38763410 -0.03891873 0.00000000 + C 0.51579187 1.18907994 0.78501047 + C 0.51579187 1.18907994 -0.78501047 + H -0.68715068 -0.12954641 -2.14778696 + H -0.68715068 -0.12954641 2.14778696 + H -1.96557378 0.87756377 0.00000000 + H 1.51406292 1.12990977 -1.19517710 + H 1.51406292 1.12990977 1.19517710 + H 1.06785483 -1.92154068 -1.31030500 + H 1.06785483 -1.92154068 1.31030500 + H -2.03743015 -0.90298264 0.00000000 + H 0.03399885 2.07902398 1.17132500 + H 0.03399885 2.07902398 -1.17132500 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -444,7 +431,7 @@ task scf saddle # go for the TS library name resolved from: .nwchemrc - library file name is: + library file name is: Basis "ao basis" -> "" (cartesian) ----- @@ -684,6 +671,29 @@ task scf saddle # go for the TS 114 Torsion 13 2 1 14 0.00000 115 Torsion 16 6 7 17 0.00000 + + XYZ format geometry + ------------------- + 17 + geometry + C 0.41904559 -1.44953633 0.67734149 + C 0.41904559 -1.44953633 -0.67734149 + C -0.44229648 -0.27204472 1.17092544 + C -0.44229648 -0.27204472 -1.17092544 + C -1.51608290 -0.23897588 0.00000000 + C 0.72826300 1.54114217 0.74414234 + C 0.72826300 1.54114217 -0.74414234 + H -0.80872035 -0.32844533 -2.18291716 + H -0.80872035 -0.32844533 2.18291716 + H -2.11535824 0.66383296 0.00000000 + H 1.72307844 1.49097324 -1.16387689 + H 1.72307844 1.49097324 1.16387689 + H 0.97168042 -2.10072291 -1.32163626 + H 0.97168042 -2.10072291 1.32163626 + H -2.14194745 -1.12071655 0.00000000 + H 0.23503031 2.42084465 1.13952537 + H 0.23503031 2.42084465 -1.13952537 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -763,7 +773,7 @@ task scf saddle # go for the TS rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 - energy precision (eprec) = 1.0E-07 + energy precision (eprec) = 1.0D-07 maximum number of steps (nptopt) = 20 initial hessian option (inhess) = 0 line search option (linopt) = 1 @@ -889,27 +899,27 @@ task scf saddle # go for the TS charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 1.5s + Forming initial guess at 0.3s - Starting SCF solution at 2.8s + Starting SCF solution at 0.4s Final RHF results ------------------ - Total SCF energy = -269.211796673145 - One-electron energy = -925.208201369818 - Two-electron energy = 372.126710174548 + Total SCF energy = -269.211796672699 + One-electron energy = -925.208201369835 + Two-electron energy = 372.126710175012 Nuclear repulsion energy = 283.869694522125 - Time for solution = 9.4s + Time for solution = 1.0s NWChem Gradients Module @@ -942,7 +952,7 @@ task scf saddle # go for the TS @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -269.21179667 0.0E+00 0.03357 0.00625 0.00000 0.00000 24.2 +@ 0 -269.21179667 0.0D+00 0.03357 0.00625 0.00000 0.00000 2.7 ok ok Internal coordinate gradient before constraints @@ -1207,8 +1217,8 @@ task scf saddle # go for the TS 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 - Restricting large step in mode 17 eval= 3.7E-02 step= 5.2E-01 new= 3.0E-01 - Restricting large step in mode 22 eval= 4.0E-02 step=-3.8E-01 new=-3.0E-01 + Restricting large step in mode 17 eval= 3.7D-02 step= 5.2D-01 new= 3.0D-01 + Restricting large step in mode 22 eval= 4.0D-02 step=-3.8D-01 new=-3.0D-01 NWChem SCF Module ----------------- @@ -1224,32 +1234,32 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 25.4s + Forming initial guess at 2.9s - Starting SCF solution at 25.5s + Starting SCF solution at 3.0s Final RHF results ------------------ - Total SCF energy = -269.236222463473 - One-electron energy = -933.645157439876 - Two-electron energy = 376.308305594608 - Nuclear repulsion energy = 288.100629381795 + Total SCF energy = -269.236222463055 + One-electron energy = -933.645157481420 + Two-electron energy = 376.308305615514 + Nuclear repulsion energy = 288.100629402851 - Time for solution = 9.2s + Time for solution = 0.8s Line search: - step= 1.00 grad=-3.1E-02 hess= 6.6E-03 energy= -269.236222 mode=downhill + step= 1.00 grad=-3.1D-02 hess= 6.6D-03 energy= -269.236222 mode=downhill new step= 2.36 predicted energy= -269.248334 -------- @@ -1278,9 +1288,9 @@ task scf saddle # go for the TS 12 H 1.0000 1.63184075 1.36593772 1.23749936 13 H 1.0000 1.00989348 -1.96073911 -1.29598157 14 H 1.0000 1.00989348 -1.96073911 1.29598157 - 15 H 1.0000 -2.03968178 -0.98539316 0.00000000 - 16 H 1.0000 0.17502435 2.27355136 1.24142802 - 17 H 1.0000 0.17502435 2.27355136 -1.24142802 + 15 H 1.0000 -2.03968178 -0.98539317 0.00000000 + 16 H 1.0000 0.17502435 2.27355137 1.24142802 + 17 H 1.0000 0.17502435 2.27355137 -1.24142802 Atomic Mass ----------- @@ -1289,13 +1299,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 294.2670026590 + Effective nuclear repulsion energy (a.u.) 294.2670024655 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -1.3711332083 -1.0600132788 0.0000000000 + -1.3711331954 -1.0600133058 0.0000000000 Symmetry information -------------------- @@ -1324,28 +1334,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 36.3s + Forming initial guess at 4.1s - Starting SCF solution at 36.4s + Starting SCF solution at 4.1s Final RHF results ------------------ - Total SCF energy = -269.247880486051 - One-electron energy = -945.885512661900 - Two-electron energy = 382.370629516799 - Nuclear repulsion energy = 294.267002659049 + Total SCF energy = -269.247880485479 + One-electron energy = -945.885512277779 + Two-electron energy = 382.370629326782 + Nuclear repulsion energy = 294.267002465518 - Time for solution = 9.3s + Time for solution = 0.8s NWChem Gradients Module @@ -1378,7 +1388,7 @@ task scf saddle # go for the TS Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -269.24788049 -3.6E-02 0.02408 0.00485 0.15304 0.29792 58.1 +@ 1 -269.24788049 -3.6D-02 0.02408 0.00485 0.15304 0.29792 5.5 Internal coordinate gradient before constraints @@ -1643,8 +1653,8 @@ task scf saddle # go for the TS 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 - Restricting large step in mode 3 eval= 1.6E-02 step=-4.9E-01 new=-3.0E-01 - Restricting large step in mode 7 eval= 2.4E-02 step= 3.1E-01 new= 3.0E-01 + Restricting large step in mode 3 eval= 1.6D-02 step=-4.9D-01 new=-3.0D-01 + Restricting large step in mode 7 eval= 2.4D-02 step= 3.1D-01 new= 3.0D-01 NWChem SCF Module ----------------- @@ -1660,32 +1670,32 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 59.3s + Forming initial guess at 5.8s - Starting SCF solution at 59.3s + Starting SCF solution at 5.8s Final RHF results ------------------ - Total SCF energy = -269.258566516384 - One-electron energy = -945.413311591601 - Two-electron energy = 382.158245167099 - Nuclear repulsion energy = 293.996499908118 + Total SCF energy = -269.258566515668 + One-electron energy = -945.413311492643 + Two-electron energy = 382.158245118024 + Nuclear repulsion energy = 293.996499858951 - Time for solution = 9.8s + Time for solution = 0.8s Line search: - step= 1.00 grad=-1.5E-02 hess= 4.0E-03 energy= -269.258567 mode=downhill + step= 1.00 grad=-1.5D-02 hess= 4.0D-03 energy= -269.258567 mode=downhill new step= 1.83 predicted energy= -269.261317 -------- @@ -1704,19 +1714,19 @@ task scf saddle # go for the TS 2 C 6.0000 0.46294143 -1.32139260 -0.69242283 3 C 6.0000 -0.47332724 -0.34579499 1.15878891 4 C 6.0000 -0.47332724 -0.34579499 -1.15878891 - 5 C 6.0000 -1.42184445 -0.07478955 0.00000000 + 5 C 6.0000 -1.42184445 -0.07478956 0.00000000 6 C 6.0000 0.69270703 1.46165603 0.69674466 7 C 6.0000 0.69270703 1.46165603 -0.69674466 8 H 1.0000 -0.82150475 -0.34319577 -2.17204034 9 H 1.0000 -0.82150475 -0.34319577 2.17204034 - 10 H 1.0000 -1.94866754 0.86342147 0.00000000 - 11 H 1.0000 1.62667249 1.25541095 -1.19514346 - 12 H 1.0000 1.62667249 1.25541095 1.19514346 + 10 H 1.0000 -1.94866755 0.86342147 0.00000000 + 11 H 1.0000 1.62667249 1.25541095 -1.19514345 + 12 H 1.0000 1.62667249 1.25541095 1.19514345 13 H 1.0000 1.09623545 -1.91097161 -1.32431160 14 H 1.0000 1.09623545 -1.91097161 1.32431160 15 H 1.0000 -2.13422206 -0.91664871 0.00000000 - 16 H 1.0000 0.10802926 2.22257742 1.19460211 - 17 H 1.0000 0.10802926 2.22257742 -1.19460211 + 16 H 1.0000 0.10802926 2.22257742 1.19460210 + 17 H 1.0000 0.10802926 2.22257742 -1.19460210 Atomic Mass ----------- @@ -1725,13 +1735,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 293.8640507983 + Effective nuclear repulsion energy (a.u.) 293.8640508589 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.7695660344 -0.9839828803 0.0000000000 + -0.7695660280 -0.9839828681 0.0000000000 Symmetry information -------------------- @@ -1760,28 +1770,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 70.4s + Forming initial guess at 6.9s - Starting SCF solution at 70.5s + Starting SCF solution at 6.9s Final RHF results ------------------ - Total SCF energy = -269.261551431570 - One-electron energy = -945.186909342350 - Two-electron energy = 382.061307112530 - Nuclear repulsion energy = 293.864050798250 + Total SCF energy = -269.261551431036 + One-electron energy = -945.186909463170 + Two-electron energy = 382.061307173216 + Nuclear repulsion energy = 293.864050858919 - Time for solution = 9.8s + Time for solution = 0.8s NWChem Gradients Module @@ -1814,7 +1824,7 @@ task scf saddle # go for the TS Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -269.26155143 -1.4E-02 0.01313 0.00261 0.08449 0.20885 92.6 +@ 2 -269.26155143 -1.4D-02 0.01313 0.00261 0.08449 0.20885 8.4 Internal coordinate gradient before constraints @@ -2079,7 +2089,7 @@ task scf saddle # go for the TS 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 - Restricting large step in mode 2 eval= 1.1E-02 step=-6.0E-01 new=-3.0E-01 + Restricting large step in mode 2 eval= 1.1D-02 step=-6.0D-01 new=-3.0D-01 NWChem SCF Module ----------------- @@ -2095,32 +2105,32 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 93.9s + Forming initial guess at 8.6s - Starting SCF solution at 94.0s + Starting SCF solution at 8.7s Final RHF results ------------------ - Total SCF energy = -269.265813579073 - One-electron energy = -947.946053213401 - Two-electron energy = 383.425417884310 - Nuclear repulsion energy = 295.254821750018 + Total SCF energy = -269.265813578602 + One-electron energy = -947.946053167823 + Two-electron energy = 383.425417862341 + Nuclear repulsion energy = 295.254821726880 - Time for solution = 9.5s + Time for solution = 0.8s Line search: - step= 1.00 grad=-5.4E-03 hess= 1.2E-03 energy= -269.265814 mode=downhill + step= 1.00 grad=-5.4D-03 hess= 1.2D-03 energy= -269.265814 mode=downhill new step= 2.31 predicted energy= -269.267842 -------- @@ -2142,11 +2152,11 @@ task scf saddle # go for the TS 5 C 6.0000 -1.38347376 -0.07510258 0.00000000 6 C 6.0000 0.69557541 1.45633211 0.69132602 7 C 6.0000 0.69557541 1.45633211 -0.69132602 - 8 H 1.0000 -0.76841107 -0.29420400 -2.18912171 - 9 H 1.0000 -0.76841107 -0.29420400 2.18912171 + 8 H 1.0000 -0.76841107 -0.29420401 -2.18912171 + 9 H 1.0000 -0.76841107 -0.29420401 2.18912171 10 H 1.0000 -1.87035094 0.88211347 0.00000000 - 11 H 1.0000 1.57761320 1.19845617 -1.23551091 - 12 H 1.0000 1.57761320 1.19845617 1.23551091 + 11 H 1.0000 1.57761319 1.19845617 -1.23551092 + 12 H 1.0000 1.57761319 1.19845617 1.23551092 13 H 1.0000 1.09909647 -1.86232476 -1.31233884 14 H 1.0000 1.09909647 -1.86232476 1.31233884 15 H 1.0000 -2.14390676 -0.86263864 0.00000000 @@ -2160,13 +2170,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 297.1445724890 + Effective nuclear repulsion energy (a.u.) 297.1445722926 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.4432666354 -0.7965904564 0.0000000000 + -0.4432666392 -0.7965904455 0.0000000000 Symmetry information -------------------- @@ -2195,28 +2205,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 104.7s + Forming initial guess at 9.8s - Starting SCF solution at 104.8s + Starting SCF solution at 9.8s Final RHF results ------------------ - Total SCF energy = -269.267675011568 - One-electron energy = -951.678172578038 - Two-electron energy = 385.265925077500 - Nuclear repulsion energy = 297.144572488970 + Total SCF energy = -269.267675011049 + One-electron energy = -951.678172188924 + Two-electron energy = 385.265924885250 + Nuclear repulsion energy = 297.144572292625 - Time for solution = 9.5s + Time for solution = 0.8s NWChem Gradients Module @@ -2249,7 +2259,7 @@ task scf saddle # go for the TS Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -269.26767501 -6.1E-03 0.01590 0.00242 0.06923 0.16422 126.9 +@ 3 -269.26767501 -6.1D-03 0.01590 0.00242 0.06923 0.16422 11.2 Internal coordinate gradient before constraints @@ -2514,7 +2524,7 @@ task scf saddle # go for the TS 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 - Restricting large step in mode 1 eval= 7.6E-03 step= 4.2E-01 new= 3.0E-01 + Restricting large step in mode 1 eval= 7.6D-03 step= 4.2D-01 new= 3.0D-01 NWChem SCF Module ----------------- @@ -2530,32 +2540,32 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 128.0s + Forming initial guess at 11.5s - Starting SCF solution at 128.1s + Starting SCF solution at 11.5s Final RHF results ------------------ - Total SCF energy = -269.269592235951 - One-electron energy = -950.882474304038 - Two-electron energy = 384.867985580950 - Nuclear repulsion energy = 296.744896487137 + Total SCF energy = -269.269592235434 + One-electron energy = -950.882474315381 + Two-electron energy = 384.867985587421 + Nuclear repulsion energy = 296.744896492527 - Time for solution = 9.9s + Time for solution = 0.8s Line search: - step= 1.00 grad=-3.1E-03 hess= 1.2E-03 energy= -269.269592 mode=downhill + step= 1.00 grad=-3.1D-03 hess= 1.2D-03 energy= -269.269592 mode=downhill new step= 1.28 predicted energy= -269.269688 -------- @@ -2572,16 +2582,16 @@ task scf saddle # go for the TS ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.45559573 -1.31371584 0.69576694 2 C 6.0000 0.45559573 -1.31371584 -0.69576694 - 3 C 6.0000 -0.44948783 -0.36154006 1.15421518 - 4 C 6.0000 -0.44948783 -0.36154006 -1.15421518 + 3 C 6.0000 -0.44948783 -0.36154006 1.15421517 + 4 C 6.0000 -0.44948783 -0.36154006 -1.15421517 5 C 6.0000 -1.38950294 -0.05723781 0.00000000 6 C 6.0000 0.68908908 1.46241404 0.68856079 7 C 6.0000 0.68908908 1.46241404 -0.68856079 8 H 1.0000 -0.75136061 -0.26318508 -2.17601245 9 H 1.0000 -0.75136061 -0.26318508 2.17601245 10 H 1.0000 -1.85422401 0.91558776 0.00000000 - 11 H 1.0000 1.56216225 1.18009919 -1.23797553 - 12 H 1.0000 1.56216225 1.18009919 1.23797553 + 11 H 1.0000 1.56216225 1.18009918 -1.23797552 + 12 H 1.0000 1.56216225 1.18009918 1.23797552 13 H 1.0000 1.12748760 -1.87515046 -1.31059627 14 H 1.0000 1.12748760 -1.87515046 1.31059627 15 H 1.0000 -2.17178327 -0.81522762 0.00000000 @@ -2595,13 +2605,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.6390462463 + Effective nuclear repulsion energy (a.u.) 296.6390462899 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.2206662159 -0.9562875596 0.0000000000 + -0.2206662206 -0.9562875476 0.0000000000 Symmetry information -------------------- @@ -2630,28 +2640,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 139.1s + Forming initial guess at 12.6s - Starting SCF solution at 139.2s + Starting SCF solution at 12.6s Final RHF results ------------------ - Total SCF energy = -269.269692439722 - One-electron energy = -950.670200104117 - Two-electron energy = 384.761461418083 - Nuclear repulsion energy = 296.639046246312 + Total SCF energy = -269.269692439220 + One-electron energy = -950.670200190926 + Two-electron energy = 384.761461461783 + Nuclear repulsion energy = 296.639046289923 - Time for solution = 8.1s + Time for solution = 0.7s NWChem Gradients Module @@ -2684,7 +2694,7 @@ task scf saddle # go for the TS Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -269.26969244 -2.0E-03 0.00268 0.00056 0.03491 0.09009 159.9 +@ 4 -269.26969244 -2.0D-03 0.00268 0.00056 0.03491 0.09009 13.9 Internal coordinate gradient before constraints @@ -2964,32 +2974,32 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 161.1s + Forming initial guess at 14.1s - Starting SCF solution at 161.1s + Starting SCF solution at 14.1s Final RHF results ------------------ - Total SCF energy = -269.270006087380 - One-electron energy = -951.041402389858 - Two-electron energy = 384.943929332282 - Nuclear repulsion energy = 296.827466970196 + Total SCF energy = -269.270006086908 + One-electron energy = -951.041402440256 + Two-electron energy = 384.943929357811 + Nuclear repulsion energy = 296.827466995537 - Time for solution = 9.2s + Time for solution = 0.8s Line search: - step= 1.00 grad=-5.4E-04 hess= 2.3E-04 energy= -269.270006 mode=downhill + step= 1.00 grad=-5.4D-04 hess= 2.3D-04 energy= -269.270006 mode=downhill new step= 1.19 predicted energy= -269.270014 -------- @@ -3011,13 +3021,13 @@ task scf saddle # go for the TS 5 C 6.0000 -1.38079760 -0.05751013 0.00000000 6 C 6.0000 0.68491912 1.46205706 0.68629606 7 C 6.0000 0.68491912 1.46205706 -0.68629606 - 8 H 1.0000 -0.73760865 -0.24248801 -2.18306878 - 9 H 1.0000 -0.73760865 -0.24248801 2.18306878 + 8 H 1.0000 -0.73760866 -0.24248802 -2.18306878 + 9 H 1.0000 -0.73760866 -0.24248802 2.18306878 10 H 1.0000 -1.82545576 0.92355300 0.00000000 11 H 1.0000 1.55768151 1.17024609 -1.23379732 12 H 1.0000 1.55768151 1.17024609 1.23379732 - 13 H 1.0000 1.12959913 -1.87010408 -1.31345629 - 14 H 1.0000 1.12959913 -1.87010408 1.31345629 + 13 H 1.0000 1.12959914 -1.87010408 -1.31345629 + 14 H 1.0000 1.12959914 -1.87010408 1.31345629 15 H 1.0000 -2.17550369 -0.80499384 0.00000000 16 H 1.0000 -0.00755563 2.08305616 1.22358644 17 H 1.0000 -0.00755563 2.08305616 -1.22358644 @@ -3029,13 +3039,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.8644401831 + Effective nuclear repulsion energy (a.u.) 296.8644401858 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.2716040338 -1.0365618192 0.0000000000 + -0.2716040219 -1.0365618109 0.0000000000 Symmetry information -------------------- @@ -3064,28 +3074,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 171.5s + Forming initial guess at 15.2s - Starting SCF solution at 171.5s + Starting SCF solution at 15.2s Final RHF results ------------------ - Total SCF energy = -269.270014386414 - One-electron energy = -951.114021047195 - Two-electron energy = 384.979566477699 - Nuclear repulsion energy = 296.864440183082 + Total SCF energy = -269.270014385937 + One-electron energy = -951.114021053101 + Two-electron energy = 384.979566481333 + Nuclear repulsion energy = 296.864440185831 - Time for solution = 8.5s + Time for solution = 0.7s NWChem Gradients Module @@ -3118,7 +3128,7 @@ task scf saddle # go for the TS Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -269.27001439 -3.2E-04 0.00122 0.00028 0.01814 0.05447 192.6 +@ 5 -269.27001439 -3.2D-04 0.00122 0.00028 0.01814 0.05447 16.5 ok Internal coordinate gradient before constraints @@ -3398,32 +3408,32 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 193.6s + Forming initial guess at 16.8s - Starting SCF solution at 193.7s + Starting SCF solution at 16.8s Final RHF results ------------------ - Total SCF energy = -269.270099556597 - One-electron energy = -951.345068918761 - Two-electron energy = 385.093336076282 - Nuclear repulsion energy = 296.981633285882 + Total SCF energy = -269.270099556129 + One-electron energy = -951.345068952847 + Two-electron energy = 385.093336093580 + Nuclear repulsion energy = 296.981633303138 - Time for solution = 8.5s + Time for solution = 0.7s Line search: - step= 1.00 grad=-1.2E-04 hess= 4.0E-05 energy= -269.270100 mode=downhill + step= 1.00 grad=-1.2D-04 hess= 4.0D-05 energy= -269.270100 mode=downhill new step= 1.57 predicted energy= -269.270113 -------- @@ -3440,8 +3450,8 @@ task scf saddle # go for the TS ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.44793929 -1.31597714 0.69897491 2 C 6.0000 0.44793929 -1.31597714 -0.69897491 - 3 C 6.0000 -0.45009356 -0.36609466 1.15549754 - 4 C 6.0000 -0.45009356 -0.36609466 -1.15549754 + 3 C 6.0000 -0.45009355 -0.36609466 1.15549754 + 4 C 6.0000 -0.45009355 -0.36609466 -1.15549754 5 C 6.0000 -1.38482775 -0.05895625 0.00000000 6 C 6.0000 0.68412639 1.46008422 0.68793382 7 C 6.0000 0.68412639 1.46008422 -0.68793382 @@ -3463,13 +3473,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 297.0491859135 + Effective nuclear repulsion energy (a.u.) 297.0491859364 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.4264056178 -1.1453536432 0.0000000000 + -0.4264056051 -1.1453536419 0.0000000000 Symmetry information -------------------- @@ -3498,28 +3508,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 203.4s + Forming initial guess at 17.8s - Starting SCF solution at 203.5s + Starting SCF solution at 17.8s Final RHF results ------------------ - Total SCF energy = -269.270112469526 - One-electron energy = -951.478177587952 - Two-electron energy = 385.158879204919 - Nuclear repulsion energy = 297.049185913507 + Total SCF energy = -269.270112469057 + One-electron energy = -951.478177632817 + Two-electron energy = 385.158879227399 + Nuclear repulsion energy = 297.049185936361 - Time for solution = 7.9s + Time for solution = 0.7s NWChem Gradients Module @@ -3552,7 +3562,7 @@ task scf saddle # go for the TS Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -269.27011247 -9.8E-05 0.00144 0.00028 0.00664 0.01625 224.5 +@ 6 -269.27011247 -9.8D-05 0.00144 0.00028 0.00664 0.01625 19.1 ok Internal coordinate gradient before constraints @@ -3832,32 +3842,32 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 225.5s + Forming initial guess at 19.3s - Starting SCF solution at 225.6s + Starting SCF solution at 19.4s Final RHF results ------------------ - Total SCF energy = -269.270151169432 - One-electron energy = -951.266136929742 - Two-electron energy = 385.054499123876 - Nuclear repulsion energy = 296.941486636433 + Total SCF energy = -269.270151168969 + One-electron energy = -951.266137022117 + Two-electron energy = 385.054499169812 + Nuclear repulsion energy = 296.941486683336 - Time for solution = 8.7s + Time for solution = 0.7s Line search: - step= 1.00 grad=-5.8E-05 hess= 1.9E-05 energy= -269.270151 mode=downhill + step= 1.00 grad=-5.8D-05 hess= 1.9D-05 energy= -269.270151 mode=downhill new step= 1.52 predicted energy= -269.270156 -------- @@ -3886,9 +3896,9 @@ task scf saddle # go for the TS 12 H 1.0000 1.56542140 1.18246288 1.22684620 13 H 1.0000 1.12662924 -1.86885037 -1.31552609 14 H 1.0000 1.12662924 -1.86885037 1.31552609 - 15 H 1.0000 -2.17857822 -0.80997093 0.00000000 - 16 H 1.0000 -0.00821096 2.07628925 1.22767218 - 17 H 1.0000 -0.00821096 2.07628925 -1.22767218 + 15 H 1.0000 -2.17857822 -0.80997092 0.00000000 + 16 H 1.0000 -0.00821097 2.07628925 1.22767218 + 17 H 1.0000 -0.00821097 2.07628925 -1.22767218 Atomic Mass ----------- @@ -3897,13 +3907,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.8852612332 + Effective nuclear repulsion energy (a.u.) 296.8852612514 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.5331946650 -1.2731849019 0.0000000000 + -0.5331946731 -1.2731849280 0.0000000000 Symmetry information -------------------- @@ -3932,28 +3942,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 235.5s + Forming initial guess at 20.3s - Starting SCF solution at 235.6s + Starting SCF solution at 20.4s Final RHF results ------------------ - Total SCF energy = -269.270156372571 - One-electron energy = -951.155393930295 - Two-electron energy = 384.999976324485 - Nuclear repulsion energy = 296.885261233239 + Total SCF energy = -269.270156372108 + One-electron energy = -951.155393966132 + Two-electron energy = 384.999976342619 + Nuclear repulsion energy = 296.885261251405 - Time for solution = 8.3s + Time for solution = 0.7s NWChem Gradients Module @@ -3986,7 +3996,7 @@ task scf saddle # go for the TS Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -269.27015637 -4.4E-05 0.00040 0.00010 0.00443 0.01496 256.6 +@ 7 -269.27015637 -4.4D-05 0.00040 0.00010 0.00443 0.01496 21.7 ok ok Internal coordinate gradient before constraints @@ -4266,32 +4276,32 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 257.6s + Forming initial guess at 21.9s - Starting SCF solution at 257.7s + Starting SCF solution at 21.9s Final RHF results ------------------ - Total SCF energy = -269.270164469321 - One-electron energy = -951.265768227693 - Two-electron energy = 385.054571709341 - Nuclear repulsion energy = 296.941032049030 + Total SCF energy = -269.270164468855 + One-electron energy = -951.265768268280 + Two-electron energy = 385.054571729875 + Nuclear repulsion energy = 296.941032069550 - Time for solution = 8.3s + Time for solution = 0.7s Line search: - step= 1.00 grad=-1.2E-05 hess= 4.1E-06 energy= -269.270164 mode=downhill + step= 1.00 grad=-1.2D-05 hess= 4.1D-06 energy= -269.270164 mode=downhill new step= 1.49 predicted energy= -269.270165 -------- @@ -4311,18 +4321,18 @@ task scf saddle # go for the TS 3 C 6.0000 -0.45244391 -0.36854390 1.15670501 4 C 6.0000 -0.45244391 -0.36854390 -1.15670501 5 C 6.0000 -1.38700499 -0.05892205 0.00000000 - 6 C 6.0000 0.68306168 1.45620034 0.68666720 - 7 C 6.0000 0.68306168 1.45620034 -0.68666720 - 8 H 1.0000 -0.72726863 -0.23252880 -2.18203101 - 9 H 1.0000 -0.72726863 -0.23252880 2.18203101 + 6 C 6.0000 0.68306168 1.45620035 0.68666720 + 7 C 6.0000 0.68306168 1.45620035 -0.68666720 + 8 H 1.0000 -0.72726863 -0.23252881 -2.18203101 + 9 H 1.0000 -0.72726863 -0.23252881 2.18203101 10 H 1.0000 -1.82210785 0.92591859 0.00000000 11 H 1.0000 1.56484068 1.18231004 -1.22903405 12 H 1.0000 1.56484068 1.18231004 1.22903405 13 H 1.0000 1.12763641 -1.86821243 -1.31491602 14 H 1.0000 1.12763641 -1.86821243 1.31491602 - 15 H 1.0000 -2.17934570 -0.80839339 0.00000000 - 16 H 1.0000 -0.00942561 2.07421470 1.22652317 - 17 H 1.0000 -0.00942561 2.07421470 -1.22652317 + 15 H 1.0000 -2.17934570 -0.80839338 0.00000000 + 16 H 1.0000 -0.00942561 2.07421470 1.22652318 + 17 H 1.0000 -0.00942561 2.07421470 -1.22652318 Atomic Mass ----------- @@ -4331,13 +4341,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9686861176 + Effective nuclear repulsion energy (a.u.) 296.9686860775 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.5251944989 -1.3116376087 0.0000000000 + -0.5251944970 -1.3116375817 0.0000000000 Symmetry information -------------------- @@ -4366,28 +4376,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 267.2s + Forming initial guess at 22.9s - Starting SCF solution at 267.2s + Starting SCF solution at 22.9s Final RHF results ------------------ - Total SCF energy = -269.270165466685 - One-electron energy = -951.320489041547 - Two-electron energy = 385.081637457268 - Nuclear repulsion energy = 296.968686117594 + Total SCF energy = -269.270165466218 + One-electron energy = -951.320488962162 + Two-electron energy = 385.081637418484 + Nuclear repulsion energy = 296.968686077460 - Time for solution = 8.1s + Time for solution = 0.7s NWChem Gradients Module @@ -4420,7 +4430,7 @@ task scf saddle # go for the TS Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -269.27016547 -9.1E-06 0.00056 0.00007 0.00200 0.00457 288.0 +@ 8 -269.27016547 -9.1D-06 0.00056 0.00007 0.00200 0.00457 24.1 ok Internal coordinate gradient before constraints @@ -4700,32 +4710,32 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 288.6s + Forming initial guess at 24.3s - Starting SCF solution at 288.7s + Starting SCF solution at 24.3s Final RHF results ------------------ - Total SCF energy = -269.270167941060 - One-electron energy = -951.247832163663 - Two-electron energy = 385.045747287963 - Nuclear repulsion energy = 296.931916934639 + Total SCF energy = -269.270167940594 + One-electron energy = -951.247832207091 + Two-electron energy = 385.045747309965 + Nuclear repulsion energy = 296.931916956531 - Time for solution = 8.0s + Time for solution = 0.6s Line search: - step= 1.00 grad=-3.8E-06 hess= 1.3E-06 energy= -269.270168 mode=downhill + step= 1.00 grad=-3.8D-06 hess= 1.3D-06 energy= -269.270168 mode=downhill new step= 1.45 predicted energy= -269.270168 -------- @@ -4750,8 +4760,8 @@ task scf saddle # go for the TS 8 H 1.0000 -0.72698917 -0.23089991 -2.18222270 9 H 1.0000 -0.72698917 -0.23089991 2.18222270 10 H 1.0000 -1.82396654 0.92450571 0.00000000 - 11 H 1.0000 1.56475685 1.18259962 -1.23064707 - 12 H 1.0000 1.56475685 1.18259962 1.23064707 + 11 H 1.0000 1.56475685 1.18259962 -1.23064708 + 12 H 1.0000 1.56475685 1.18259962 1.23064708 13 H 1.0000 1.12745008 -1.86900816 -1.31463169 14 H 1.0000 1.12745008 -1.86900816 1.31463169 15 H 1.0000 -2.17947852 -0.80930908 0.00000000 @@ -4765,13 +4775,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9153995385 + Effective nuclear repulsion energy (a.u.) 296.9153995232 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.5140384080 -1.3229194316 0.0000000000 + -0.5140383898 -1.3229194647 0.0000000000 Symmetry information -------------------- @@ -4800,28 +4810,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 297.4s + Forming initial guess at 25.1s - Starting SCF solution at 297.5s + Starting SCF solution at 25.2s Final RHF results ------------------ - Total SCF energy = -269.270168199213 - One-electron energy = -951.215191608826 - Two-electron energy = 385.029623871121 - Nuclear repulsion energy = 296.915399538491 + Total SCF energy = -269.270168198752 + One-electron energy = -951.215191578958 + Two-electron energy = 385.029623856968 + Nuclear repulsion energy = 296.915399523239 - Time for solution = 7.7s + Time for solution = 0.6s NWChem Gradients Module @@ -4854,7 +4864,7 @@ task scf saddle # go for the TS Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -269.27016820 -2.7E-06 0.00033 0.00005 0.00125 0.00351 317.8 +@ 9 -269.27016820 -2.7D-06 0.00033 0.00005 0.00125 0.00351 26.4 ok ok Internal coordinate gradient before constraints @@ -4975,12 +4985,12 @@ task scf saddle # go for the TS 101 Torsion 8 4 7 11 -74.02989 0.00002 102 Torsion 8 4 7 17 41.43598 -0.00001 103 Torsion 8 4 2 13 14.44190 0.00002 - 104 Torsion 8 4 5 10 -52.51338 -0.00004 + 104 Torsion 8 4 5 10 -52.51337 -0.00004 105 Torsion 8 4 5 15 70.55118 -0.00003 106 Torsion 9 3 6 12 74.02989 -0.00002 107 Torsion 9 3 6 16 -41.43598 0.00001 108 Torsion 9 3 1 14 -14.44190 -0.00002 - 109 Torsion 9 3 5 10 52.51338 0.00004 + 109 Torsion 9 3 5 10 52.51337 0.00004 110 Torsion 9 3 5 15 -70.55118 0.00003 111 Torsion 11 7 6 12 0.00000 0.00000 112 Torsion 11 7 6 16 155.46115 0.00002 @@ -5106,12 +5116,12 @@ task scf saddle # go for the TS 101 Torsion 8 4 7 11 -74.02989 0.00001 102 Torsion 8 4 7 17 41.43598 -0.00002 103 Torsion 8 4 2 13 14.44190 0.00002 - 104 Torsion 8 4 5 10 -52.51338 -0.00004 + 104 Torsion 8 4 5 10 -52.51337 -0.00004 105 Torsion 8 4 5 15 70.55118 -0.00002 106 Torsion 9 3 6 12 74.02989 -0.00001 107 Torsion 9 3 6 16 -41.43598 0.00002 108 Torsion 9 3 1 14 -14.44190 -0.00002 - 109 Torsion 9 3 5 10 52.51338 0.00004 + 109 Torsion 9 3 5 10 52.51337 0.00004 110 Torsion 9 3 5 15 -70.55118 0.00002 111 Torsion 11 7 6 12 0.00000 0.00000 112 Torsion 11 7 6 16 155.46115 0.00000 @@ -5134,32 +5144,32 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 318.3s + Forming initial guess at 26.5s - Starting SCF solution at 318.4s + Starting SCF solution at 26.5s Final RHF results ------------------ - Total SCF energy = -269.270169439389 - One-electron energy = -951.239648374134 - Two-electron energy = 385.041721154556 - Nuclear repulsion energy = 296.927757780188 + Total SCF energy = -269.270169438928 + One-electron energy = -951.239648482985 + Two-electron energy = 385.041721208903 + Nuclear repulsion energy = 296.927757835154 - Time for solution = 6.3s + Time for solution = 0.5s Line search: - step= 1.00 grad=-1.6E-06 hess= 3.8E-07 energy= -269.270169 mode=downhill + step= 1.00 grad=-1.6D-06 hess= 3.8D-07 energy= -269.270169 mode=downhill new step= 2.12 predicted energy= -269.270170 -------- @@ -5176,21 +5186,21 @@ task scf saddle # go for the TS ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.44718902 -1.31869851 0.69936318 2 C 6.0000 0.44718902 -1.31869851 -0.69936318 - 3 C 6.0000 -0.45231202 -0.36833227 1.15687105 - 4 C 6.0000 -0.45231202 -0.36833227 -1.15687105 + 3 C 6.0000 -0.45231202 -0.36833228 1.15687105 + 4 C 6.0000 -0.45231202 -0.36833228 -1.15687105 5 C 6.0000 -1.38675824 -0.05986912 0.00000000 6 C 6.0000 0.68355714 1.45623995 0.68704403 7 C 6.0000 0.68355714 1.45623995 -0.68704403 8 H 1.0000 -0.72635652 -0.22981674 -2.18202581 9 H 1.0000 -0.72635652 -0.22981674 2.18202581 - 10 H 1.0000 -1.82572928 0.92326818 0.00000000 + 10 H 1.0000 -1.82572927 0.92326818 0.00000000 11 H 1.0000 1.56460340 1.18218001 -1.22988488 12 H 1.0000 1.56460340 1.18218001 1.22988488 13 H 1.0000 1.12684422 -1.86975044 -1.31446876 14 H 1.0000 1.12684422 -1.86975044 1.31446876 15 H 1.0000 -2.17841519 -0.81040943 0.00000000 - 16 H 1.0000 -0.00868724 2.07596422 1.22487151 - 17 H 1.0000 -0.00868724 2.07596422 -1.22487151 + 16 H 1.0000 -0.00868724 2.07596421 1.22487151 + 17 H 1.0000 -0.00868724 2.07596421 -1.22487151 Atomic Mass ----------- @@ -5199,13 +5209,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9415608224 + Effective nuclear repulsion energy (a.u.) 296.9415609775 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.5115044098 -1.3203361811 0.0000000000 + -0.5115044257 -1.3203361911 0.0000000000 Symmetry information -------------------- @@ -5234,28 +5244,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 325.7s + Forming initial guess at 27.3s - Starting SCF solution at 325.8s + Starting SCF solution at 27.3s Final RHF results ------------------ - Total SCF energy = -269.270169919202 - One-electron energy = -951.266964760391 - Two-electron energy = 385.055234018790 - Nuclear repulsion energy = 296.941560822399 + Total SCF energy = -269.270169918738 + One-electron energy = -951.266965067246 + Two-electron energy = 385.055234170964 + Nuclear repulsion energy = 296.941560977544 - Time for solution = 7.4s + Time for solution = 0.6s NWChem Gradients Module @@ -5282,13 +5292,13 @@ task scf saddle # go for the TS 13 H 2.129427 -3.533316 -2.483986 0.000014 0.000019 0.000045 14 H 2.129427 -3.533316 2.483986 0.000014 0.000019 -0.000045 15 H -4.116608 -1.531452 0.000000 -0.000113 0.000086 0.000000 - 16 H -0.016416 3.923004 2.314672 0.000030 -0.000009 -0.000122 - 17 H -0.016416 3.923004 -2.314672 0.000030 -0.000009 0.000122 + 16 H -0.016417 3.923004 2.314672 0.000030 -0.000009 -0.000122 + 17 H -0.016417 3.923004 -2.314672 0.000030 -0.000009 0.000122 Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -269.27016992 -1.7E-06 0.00011 0.00003 0.00117 0.00333 345.8 +@ 10 -269.27016992 -1.7D-06 0.00011 0.00003 0.00117 0.00333 28.5 ok ok ok Internal coordinate gradient before constraints @@ -5568,32 +5578,32 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 346.3s + Forming initial guess at 28.6s - Starting SCF solution at 346.3s + Starting SCF solution at 28.6s Final RHF results ------------------ - Total SCF energy = -269.270170414270 - One-electron energy = -951.260936949782 - Two-electron energy = 385.052312299754 - Nuclear repulsion energy = 296.938454235758 + Total SCF energy = -269.270170413807 + One-electron energy = -951.260937054366 + Two-electron energy = 385.052312351930 + Nuclear repulsion energy = 296.938454288629 - Time for solution = 6.6s + Time for solution = 0.6s Line search: - step= 1.00 grad=-6.7E-07 hess= 1.8E-07 energy= -269.270170 mode=downhill + step= 1.00 grad=-6.7D-07 hess= 1.8D-07 energy= -269.270170 mode=downhill new step= 1.90 predicted energy= -269.270171 -------- @@ -5608,23 +5618,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.44715035 -1.31855243 0.69940286 - 2 C 6.0000 0.44715035 -1.31855243 -0.69940286 - 3 C 6.0000 -0.45236214 -0.36815217 1.15686742 - 4 C 6.0000 -0.45236214 -0.36815217 -1.15686742 + 1 C 6.0000 0.44715035 -1.31855242 0.69940286 + 2 C 6.0000 0.44715035 -1.31855242 -0.69940286 + 3 C 6.0000 -0.45236214 -0.36815216 1.15686742 + 4 C 6.0000 -0.45236214 -0.36815216 -1.15686742 5 C 6.0000 -1.38671052 -0.05967484 0.00000000 - 6 C 6.0000 0.68339064 1.45650145 0.68707513 - 7 C 6.0000 0.68339064 1.45650145 -0.68707513 - 8 H 1.0000 -0.72576640 -0.22958142 -2.18219406 - 9 H 1.0000 -0.72576640 -0.22958142 2.18219406 + 6 C 6.0000 0.68339064 1.45650146 0.68707513 + 7 C 6.0000 0.68339064 1.45650146 -0.68707513 + 8 H 1.0000 -0.72576639 -0.22958142 -2.18219406 + 9 H 1.0000 -0.72576639 -0.22958142 2.18219406 10 H 1.0000 -1.82695851 0.92293969 0.00000000 - 11 H 1.0000 1.56451438 1.18158060 -1.22980611 - 12 H 1.0000 1.56451438 1.18158060 1.22980611 - 13 H 1.0000 1.12646380 -1.86982655 -1.31479314 - 14 H 1.0000 1.12646380 -1.86982655 1.31479314 - 15 H 1.0000 -2.17749502 -0.81112144 0.00000000 - 16 H 1.0000 -0.00842197 2.07623984 1.22579256 - 17 H 1.0000 -0.00842197 2.07623984 -1.22579256 + 11 H 1.0000 1.56451438 1.18158059 -1.22980611 + 12 H 1.0000 1.56451438 1.18158059 1.22980611 + 13 H 1.0000 1.12646380 -1.86982655 -1.31479315 + 14 H 1.0000 1.12646380 -1.86982655 1.31479315 + 15 H 1.0000 -2.17749501 -0.81112145 0.00000000 + 16 H 1.0000 -0.00842197 2.07623984 1.22579257 + 17 H 1.0000 -0.00842197 2.07623984 -1.22579257 Atomic Mass ----------- @@ -5633,13 +5643,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9356710735 + Effective nuclear repulsion energy (a.u.) 296.9356709952 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.5158777961 -1.3073947268 0.0000000000 + -0.5158778220 -1.3073946450 0.0000000000 Symmetry information -------------------- @@ -5668,28 +5678,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 354.7s + Forming initial guess at 29.4s - Starting SCF solution at 354.8s + Starting SCF solution at 29.4s Final RHF results ------------------ - Total SCF energy = -269.270170551690 - One-electron energy = -951.255535169002 - Two-electron energy = 385.049693543778 - Nuclear repulsion energy = 296.935671073533 + Total SCF energy = -269.270170551222 + One-electron energy = -951.255535015611 + Two-electron energy = 385.049693469159 + Nuclear repulsion energy = 296.935670995230 - Time for solution = 6.6s + Time for solution = 0.5s NWChem Gradients Module @@ -5722,7 +5732,7 @@ task scf saddle # go for the TS Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 11 -269.27017055 -6.3E-07 0.00007 0.00001 0.00072 0.00232 374.2 +@ 11 -269.27017055 -6.3D-07 0.00007 0.00001 0.00072 0.00232 30.6 ok ok ok Internal coordinate gradient before constraints @@ -5813,13 +5823,13 @@ task scf saddle # go for the TS 71 Torsion 2 4 5 10 152.68302 0.00001 72 Torsion 2 4 5 15 -84.35169 -0.00001 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.57161 0.00001 + 74 Torsion 3 6 7 11 -104.57160 0.00001 75 Torsion 3 6 7 17 99.95443 0.00000 76 Torsion 3 1 2 4 0.00000 0.00000 77 Torsion 3 1 2 13 172.48420 0.00003 78 Torsion 3 5 4 7 -71.71552 -0.00005 79 Torsion 3 5 4 8 -177.06654 -0.00002 - 80 Torsion 4 7 6 12 104.57161 -0.00001 + 80 Torsion 4 7 6 12 104.57160 -0.00001 81 Torsion 4 7 6 16 -99.95443 0.00000 82 Torsion 4 2 1 14 -172.48420 -0.00003 83 Torsion 4 5 3 6 71.71552 0.00005 @@ -5851,8 +5861,8 @@ task scf saddle # go for the TS 109 Torsion 9 3 5 10 52.24085 -0.00001 110 Torsion 9 3 5 15 -70.72444 0.00002 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 155.47396 0.00001 - 113 Torsion 12 6 7 17 -155.47396 -0.00001 + 112 Torsion 11 7 6 16 155.47397 0.00001 + 113 Torsion 12 6 7 17 -155.47397 -0.00001 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -5944,13 +5954,13 @@ task scf saddle # go for the TS 71 Torsion 2 4 5 10 152.68302 0.00000 72 Torsion 2 4 5 15 -84.35169 -0.00001 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.57161 0.00000 + 74 Torsion 3 6 7 11 -104.57160 0.00000 75 Torsion 3 6 7 17 99.95443 0.00001 76 Torsion 3 1 2 4 0.00000 0.00000 77 Torsion 3 1 2 13 172.48420 0.00000 78 Torsion 3 5 4 7 -71.71552 -0.00001 79 Torsion 3 5 4 8 -177.06654 0.00000 - 80 Torsion 4 7 6 12 104.57161 0.00000 + 80 Torsion 4 7 6 12 104.57160 0.00000 81 Torsion 4 7 6 16 -99.95443 -0.00001 82 Torsion 4 2 1 14 -172.48420 0.00000 83 Torsion 4 5 3 6 71.71552 0.00001 @@ -5982,8 +5992,8 @@ task scf saddle # go for the TS 109 Torsion 9 3 5 10 52.24085 -0.00001 110 Torsion 9 3 5 15 -70.72444 0.00001 111 Torsion 11 7 6 12 0.00000 0.00000 - 112 Torsion 11 7 6 16 155.47396 -0.00001 - 113 Torsion 12 6 7 17 -155.47396 0.00001 + 112 Torsion 11 7 6 16 155.47397 -0.00001 + 113 Torsion 12 6 7 17 -155.47397 0.00001 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 @@ -6002,32 +6012,32 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 374.7s + Forming initial guess at 30.7s - Starting SCF solution at 374.8s + Starting SCF solution at 30.7s Final RHF results ------------------ - Total SCF energy = -269.270170659904 - One-electron energy = -951.257030242321 - Two-electron energy = 385.050381204549 - Nuclear repulsion energy = 296.936478377868 + Total SCF energy = -269.270170659441 + One-electron energy = -951.257030252819 + Two-electron energy = 385.050381210228 + Nuclear repulsion energy = 296.936478383151 - Time for solution = 6.6s + Time for solution = 0.5s Line search: - step= 1.00 grad=-1.5E-07 hess= 4.1E-08 energy= -269.270171 mode=downhill + step= 1.00 grad=-1.5D-07 hess= 4.1D-08 energy= -269.270171 mode=downhill new step= 1.83 predicted energy= -269.270171 -------- @@ -6042,23 +6052,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.44712722 -1.31846170 0.69941373 - 2 C 6.0000 0.44712722 -1.31846170 -0.69941373 - 3 C 6.0000 -0.45228180 -0.36802454 1.15689065 - 4 C 6.0000 -0.45228180 -0.36802454 -1.15689065 - 5 C 6.0000 -1.38683877 -0.05963798 0.00000000 - 6 C 6.0000 0.68350739 1.45658546 0.68701700 - 7 C 6.0000 0.68350739 1.45658546 -0.68701700 - 8 H 1.0000 -0.72571152 -0.22933948 -2.18219805 - 9 H 1.0000 -0.72571152 -0.22933948 2.18219805 - 10 H 1.0000 -1.82730979 0.92278535 0.00000000 - 11 H 1.0000 1.56440543 1.18148921 -1.22976310 - 12 H 1.0000 1.56440543 1.18148921 1.22976310 - 13 H 1.0000 1.12628652 -1.86977366 -1.31485740 - 14 H 1.0000 1.12628652 -1.86977366 1.31485740 - 15 H 1.0000 -2.17720594 -0.81158436 0.00000000 - 16 H 1.0000 -0.00826934 2.07602424 1.22590171 - 17 H 1.0000 -0.00826934 2.07602424 -1.22590171 + 1 C 6.0000 0.44712722 -1.31846169 0.69941374 + 2 C 6.0000 0.44712722 -1.31846169 -0.69941374 + 3 C 6.0000 -0.45228180 -0.36802453 1.15689065 + 4 C 6.0000 -0.45228180 -0.36802453 -1.15689065 + 5 C 6.0000 -1.38683879 -0.05963798 0.00000000 + 6 C 6.0000 0.68350741 1.45658546 0.68701700 + 7 C 6.0000 0.68350741 1.45658546 -0.68701700 + 8 H 1.0000 -0.72571152 -0.22933945 -2.18219805 + 9 H 1.0000 -0.72571152 -0.22933945 2.18219805 + 10 H 1.0000 -1.82730982 0.92278534 0.00000000 + 11 H 1.0000 1.56440541 1.18148921 -1.22976310 + 12 H 1.0000 1.56440541 1.18148921 1.22976310 + 13 H 1.0000 1.12628651 -1.86977366 -1.31485740 + 14 H 1.0000 1.12628651 -1.86977366 1.31485740 + 15 H 1.0000 -2.17720591 -0.81158441 0.00000000 + 16 H 1.0000 -0.00826933 2.07602421 1.22590171 + 17 H 1.0000 -0.00826933 2.07602421 -1.22590171 Atomic Mass ----------- @@ -6067,13 +6077,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9371521961 + Effective nuclear repulsion energy (a.u.) 296.9371524332 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.5138023170 -1.3013328059 0.0000000000 + -0.5138020625 -1.3013322317 0.0000000000 Symmetry information -------------------- @@ -6102,28 +6112,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 382.0s + Forming initial guess at 31.4s - Starting SCF solution at 382.1s + Starting SCF solution at 31.4s Final RHF results ------------------ - Total SCF energy = -269.270170686782 - One-electron energy = -951.258277253321 - Two-electron energy = 385.050954370459 - Nuclear repulsion energy = 296.937152196080 + Total SCF energy = -269.270170686314 + One-electron energy = -951.258277700560 + Two-electron energy = 385.050954581053 + Nuclear repulsion energy = 296.937152433192 - Time for solution = 6.6s + Time for solution = 0.5s NWChem Gradients Module @@ -6156,7 +6166,7 @@ task scf saddle # go for the TS Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -269.27017069 -1.4E-07 0.00004 0.00001 0.00026 0.00087 401.4 +@ 12 -269.27017069 -1.4D-07 0.00004 0.00001 0.00026 0.00087 32.5 ok ok ok ok Internal coordinate gradient before constraints @@ -6196,12 +6206,12 @@ task scf saddle # go for the TS 20 Bend 1 2 13 125.12863 0.00000 21 Bend 1 3 6 99.39231 0.00001 22 Bend 1 3 5 106.68249 -0.00003 - 23 Bend 1 3 9 124.80745 0.00001 + 23 Bend 1 3 9 124.80746 0.00001 24 Bend 2 1 3 109.27012 0.00002 25 Bend 2 1 14 125.12863 0.00000 26 Bend 2 4 7 99.39231 0.00001 27 Bend 2 4 5 106.68249 -0.00003 - 28 Bend 2 4 8 124.80745 0.00001 + 28 Bend 2 4 8 124.80746 0.00001 29 Bend 3 6 7 102.33217 -0.00006 30 Bend 3 6 12 95.93508 0.00002 31 Bend 3 6 16 92.21562 0.00003 @@ -6216,9 +6226,9 @@ task scf saddle # go for the TS 40 Bend 4 5 10 115.91269 0.00001 41 Bend 4 5 15 107.80853 -0.00001 42 Bend 5 3 6 89.23149 0.00005 - 43 Bend 5 3 9 123.10932 0.00001 + 43 Bend 5 3 9 123.10931 0.00001 44 Bend 5 4 7 89.23149 0.00005 - 45 Bend 5 4 8 123.10932 0.00001 + 45 Bend 5 4 8 123.10931 0.00001 46 Bend 6 3 9 103.24141 -0.00004 47 Bend 6 7 11 120.46051 0.00001 48 Bend 6 7 17 120.12799 0.00001 @@ -6229,7 +6239,7 @@ task scf saddle # go for the TS 53 Bend 11 7 17 115.08463 -0.00001 54 Bend 12 6 16 115.08463 -0.00001 55 Torsion 1 2 4 7 73.31206 0.00006 - 56 Torsion 1 2 4 5 -18.71539 0.00001 + 56 Torsion 1 2 4 5 -18.71540 0.00001 57 Torsion 1 2 4 8 -173.25002 0.00002 58 Torsion 1 3 6 7 67.75487 -0.00001 59 Torsion 1 3 6 12 -55.23170 -0.00001 @@ -6238,7 +6248,7 @@ task scf saddle # go for the TS 62 Torsion 1 3 5 10 -152.69969 -0.00001 63 Torsion 1 3 5 15 84.31656 0.00000 64 Torsion 2 1 3 6 -73.31206 -0.00006 - 65 Torsion 2 1 3 5 18.71539 -0.00001 + 65 Torsion 2 1 3 5 18.71540 -0.00001 66 Torsion 2 1 3 9 173.25002 -0.00002 67 Torsion 2 4 7 6 -67.75487 0.00001 68 Torsion 2 4 7 11 55.23170 0.00001 @@ -6247,13 +6257,13 @@ task scf saddle # go for the TS 71 Torsion 2 4 5 10 152.69969 0.00001 72 Torsion 2 4 5 15 -84.31656 0.00000 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.55848 0.00001 + 74 Torsion 3 6 7 11 -104.55847 0.00001 75 Torsion 3 6 7 17 99.94070 0.00000 76 Torsion 3 1 2 4 0.00000 0.00000 77 Torsion 3 1 2 13 172.48808 0.00002 78 Torsion 3 5 4 7 -71.70631 -0.00003 79 Torsion 3 5 4 8 -177.05737 -0.00002 - 80 Torsion 4 7 6 12 104.55848 -0.00001 + 80 Torsion 4 7 6 12 104.55847 -0.00001 81 Torsion 4 7 6 16 -99.94070 0.00000 82 Torsion 4 2 1 14 -172.48808 -0.00002 83 Torsion 4 5 3 6 71.70631 0.00003 @@ -6276,14 +6286,14 @@ task scf saddle # go for the TS 100 Torsion 7 6 3 9 -162.95096 -0.00001 101 Torsion 8 4 7 11 -74.06247 0.00001 102 Torsion 8 4 7 17 41.44205 0.00000 - 103 Torsion 8 4 2 13 14.26256 0.00000 - 104 Torsion 8 4 5 10 -52.22760 0.00000 - 105 Torsion 8 4 5 15 70.75615 -0.00001 + 103 Torsion 8 4 2 13 14.26255 0.00000 + 104 Torsion 8 4 5 10 -52.22759 0.00000 + 105 Torsion 8 4 5 15 70.75616 -0.00001 106 Torsion 9 3 6 12 74.06247 -0.00001 107 Torsion 9 3 6 16 -41.44205 0.00000 - 108 Torsion 9 3 1 14 -14.26256 0.00000 - 109 Torsion 9 3 5 10 52.22760 0.00000 - 110 Torsion 9 3 5 15 -70.75615 0.00001 + 108 Torsion 9 3 1 14 -14.26255 0.00000 + 109 Torsion 9 3 5 10 52.22759 0.00000 + 110 Torsion 9 3 5 15 -70.75616 0.00001 111 Torsion 11 7 6 12 0.00000 0.00000 112 Torsion 11 7 6 16 155.50083 0.00001 113 Torsion 12 6 7 17 -155.50083 -0.00001 @@ -6327,12 +6337,12 @@ task scf saddle # go for the TS 20 Bend 1 2 13 125.12863 0.00000 21 Bend 1 3 6 99.39231 0.00000 22 Bend 1 3 5 106.68249 0.00000 - 23 Bend 1 3 9 124.80745 0.00000 + 23 Bend 1 3 9 124.80746 0.00000 24 Bend 2 1 3 109.27012 0.00000 25 Bend 2 1 14 125.12863 0.00000 26 Bend 2 4 7 99.39231 0.00000 27 Bend 2 4 5 106.68249 0.00000 - 28 Bend 2 4 8 124.80745 0.00000 + 28 Bend 2 4 8 124.80746 0.00000 29 Bend 3 6 7 102.33217 0.00000 30 Bend 3 6 12 95.93508 0.00000 31 Bend 3 6 16 92.21562 0.00000 @@ -6347,9 +6357,9 @@ task scf saddle # go for the TS 40 Bend 4 5 10 115.91269 0.00000 41 Bend 4 5 15 107.80853 0.00001 42 Bend 5 3 6 89.23149 0.00000 - 43 Bend 5 3 9 123.10932 0.00000 + 43 Bend 5 3 9 123.10931 0.00000 44 Bend 5 4 7 89.23149 0.00000 - 45 Bend 5 4 8 123.10932 0.00000 + 45 Bend 5 4 8 123.10931 0.00000 46 Bend 6 3 9 103.24141 0.00000 47 Bend 6 7 11 120.46051 0.00000 48 Bend 6 7 17 120.12799 0.00001 @@ -6360,7 +6370,7 @@ task scf saddle # go for the TS 53 Bend 11 7 17 115.08463 -0.00001 54 Bend 12 6 16 115.08463 -0.00001 55 Torsion 1 2 4 7 73.31206 0.00000 - 56 Torsion 1 2 4 5 -18.71539 0.00000 + 56 Torsion 1 2 4 5 -18.71540 0.00000 57 Torsion 1 2 4 8 -173.25002 0.00000 58 Torsion 1 3 6 7 67.75487 0.00000 59 Torsion 1 3 6 12 -55.23170 0.00000 @@ -6369,7 +6379,7 @@ task scf saddle # go for the TS 62 Torsion 1 3 5 10 -152.69969 0.00000 63 Torsion 1 3 5 15 84.31656 0.00001 64 Torsion 2 1 3 6 -73.31206 0.00000 - 65 Torsion 2 1 3 5 18.71539 0.00000 + 65 Torsion 2 1 3 5 18.71540 0.00000 66 Torsion 2 1 3 9 173.25002 0.00000 67 Torsion 2 4 7 6 -67.75487 0.00000 68 Torsion 2 4 7 11 55.23170 0.00000 @@ -6378,13 +6388,13 @@ task scf saddle # go for the TS 71 Torsion 2 4 5 10 152.69969 0.00000 72 Torsion 2 4 5 15 -84.31656 -0.00001 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.55848 0.00000 + 74 Torsion 3 6 7 11 -104.55847 0.00000 75 Torsion 3 6 7 17 99.94070 0.00001 76 Torsion 3 1 2 4 0.00000 0.00000 77 Torsion 3 1 2 13 172.48808 0.00000 78 Torsion 3 5 4 7 -71.70631 0.00000 79 Torsion 3 5 4 8 -177.05737 0.00000 - 80 Torsion 4 7 6 12 104.55848 0.00000 + 80 Torsion 4 7 6 12 104.55847 0.00000 81 Torsion 4 7 6 16 -99.94070 -0.00001 82 Torsion 4 2 1 14 -172.48808 0.00000 83 Torsion 4 5 3 6 71.70631 0.00000 @@ -6407,14 +6417,14 @@ task scf saddle # go for the TS 100 Torsion 7 6 3 9 -162.95096 0.00000 101 Torsion 8 4 7 11 -74.06247 0.00000 102 Torsion 8 4 7 17 41.44205 0.00000 - 103 Torsion 8 4 2 13 14.26256 0.00000 - 104 Torsion 8 4 5 10 -52.22760 0.00000 - 105 Torsion 8 4 5 15 70.75615 -0.00001 + 103 Torsion 8 4 2 13 14.26255 0.00000 + 104 Torsion 8 4 5 10 -52.22759 0.00000 + 105 Torsion 8 4 5 15 70.75616 -0.00001 106 Torsion 9 3 6 12 74.06247 0.00000 107 Torsion 9 3 6 16 -41.44205 0.00000 - 108 Torsion 9 3 1 14 -14.26256 0.00000 - 109 Torsion 9 3 5 10 52.22760 0.00000 - 110 Torsion 9 3 5 15 -70.75615 0.00001 + 108 Torsion 9 3 1 14 -14.26255 0.00000 + 109 Torsion 9 3 5 10 52.22759 0.00000 + 110 Torsion 9 3 5 15 -70.75616 0.00001 111 Torsion 11 7 6 12 0.00000 0.00000 112 Torsion 11 7 6 16 155.50083 0.00000 113 Torsion 12 6 7 17 -155.50083 0.00000 @@ -6429,7 +6439,7 @@ task scf saddle # go for the TS Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 12 -269.27017069 -1.4E-07 0.00004 0.00001 0.00026 0.00087 401.4 +@ 12 -269.27017069 -1.4D-07 0.00004 0.00001 0.00026 0.00087 32.5 ok ok ok ok Internal coordinate gradient before constraints @@ -6469,12 +6479,12 @@ task scf saddle # go for the TS 20 Bend 1 2 13 125.12863 0.00000 21 Bend 1 3 6 99.39231 0.00001 22 Bend 1 3 5 106.68249 -0.00003 - 23 Bend 1 3 9 124.80745 0.00001 + 23 Bend 1 3 9 124.80746 0.00001 24 Bend 2 1 3 109.27012 0.00002 25 Bend 2 1 14 125.12863 0.00000 26 Bend 2 4 7 99.39231 0.00001 27 Bend 2 4 5 106.68249 -0.00003 - 28 Bend 2 4 8 124.80745 0.00001 + 28 Bend 2 4 8 124.80746 0.00001 29 Bend 3 6 7 102.33217 -0.00006 30 Bend 3 6 12 95.93508 0.00002 31 Bend 3 6 16 92.21562 0.00003 @@ -6489,9 +6499,9 @@ task scf saddle # go for the TS 40 Bend 4 5 10 115.91269 0.00001 41 Bend 4 5 15 107.80853 -0.00001 42 Bend 5 3 6 89.23149 0.00005 - 43 Bend 5 3 9 123.10932 0.00001 + 43 Bend 5 3 9 123.10931 0.00001 44 Bend 5 4 7 89.23149 0.00005 - 45 Bend 5 4 8 123.10932 0.00001 + 45 Bend 5 4 8 123.10931 0.00001 46 Bend 6 3 9 103.24141 -0.00004 47 Bend 6 7 11 120.46051 0.00001 48 Bend 6 7 17 120.12799 0.00001 @@ -6502,7 +6512,7 @@ task scf saddle # go for the TS 53 Bend 11 7 17 115.08463 -0.00001 54 Bend 12 6 16 115.08463 -0.00001 55 Torsion 1 2 4 7 73.31206 0.00006 - 56 Torsion 1 2 4 5 -18.71539 0.00001 + 56 Torsion 1 2 4 5 -18.71540 0.00001 57 Torsion 1 2 4 8 -173.25002 0.00002 58 Torsion 1 3 6 7 67.75487 -0.00001 59 Torsion 1 3 6 12 -55.23170 -0.00001 @@ -6511,7 +6521,7 @@ task scf saddle # go for the TS 62 Torsion 1 3 5 10 -152.69969 -0.00001 63 Torsion 1 3 5 15 84.31656 0.00000 64 Torsion 2 1 3 6 -73.31206 -0.00006 - 65 Torsion 2 1 3 5 18.71539 -0.00001 + 65 Torsion 2 1 3 5 18.71540 -0.00001 66 Torsion 2 1 3 9 173.25002 -0.00002 67 Torsion 2 4 7 6 -67.75487 0.00001 68 Torsion 2 4 7 11 55.23170 0.00001 @@ -6520,13 +6530,13 @@ task scf saddle # go for the TS 71 Torsion 2 4 5 10 152.69969 0.00001 72 Torsion 2 4 5 15 -84.31656 0.00000 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.55848 0.00001 + 74 Torsion 3 6 7 11 -104.55847 0.00001 75 Torsion 3 6 7 17 99.94070 0.00000 76 Torsion 3 1 2 4 0.00000 0.00000 77 Torsion 3 1 2 13 172.48808 0.00002 78 Torsion 3 5 4 7 -71.70631 -0.00003 79 Torsion 3 5 4 8 -177.05737 -0.00002 - 80 Torsion 4 7 6 12 104.55848 -0.00001 + 80 Torsion 4 7 6 12 104.55847 -0.00001 81 Torsion 4 7 6 16 -99.94070 0.00000 82 Torsion 4 2 1 14 -172.48808 -0.00002 83 Torsion 4 5 3 6 71.70631 0.00003 @@ -6549,14 +6559,14 @@ task scf saddle # go for the TS 100 Torsion 7 6 3 9 -162.95096 -0.00001 101 Torsion 8 4 7 11 -74.06247 0.00001 102 Torsion 8 4 7 17 41.44205 0.00000 - 103 Torsion 8 4 2 13 14.26256 0.00000 - 104 Torsion 8 4 5 10 -52.22760 0.00000 - 105 Torsion 8 4 5 15 70.75615 -0.00001 + 103 Torsion 8 4 2 13 14.26255 0.00000 + 104 Torsion 8 4 5 10 -52.22759 0.00000 + 105 Torsion 8 4 5 15 70.75616 -0.00001 106 Torsion 9 3 6 12 74.06247 -0.00001 107 Torsion 9 3 6 16 -41.44205 0.00000 - 108 Torsion 9 3 1 14 -14.26256 0.00000 - 109 Torsion 9 3 5 10 52.22760 0.00000 - 110 Torsion 9 3 5 15 -70.75615 0.00001 + 108 Torsion 9 3 1 14 -14.26255 0.00000 + 109 Torsion 9 3 5 10 52.22759 0.00000 + 110 Torsion 9 3 5 15 -70.75616 0.00001 111 Torsion 11 7 6 12 0.00000 0.00000 112 Torsion 11 7 6 16 155.50083 0.00001 113 Torsion 12 6 7 17 -155.50083 -0.00001 @@ -6600,12 +6610,12 @@ task scf saddle # go for the TS 20 Bend 1 2 13 125.12863 0.00000 21 Bend 1 3 6 99.39231 0.00000 22 Bend 1 3 5 106.68249 0.00000 - 23 Bend 1 3 9 124.80745 0.00000 + 23 Bend 1 3 9 124.80746 0.00000 24 Bend 2 1 3 109.27012 0.00000 25 Bend 2 1 14 125.12863 0.00000 26 Bend 2 4 7 99.39231 0.00000 27 Bend 2 4 5 106.68249 0.00000 - 28 Bend 2 4 8 124.80745 0.00000 + 28 Bend 2 4 8 124.80746 0.00000 29 Bend 3 6 7 102.33217 0.00000 30 Bend 3 6 12 95.93508 0.00000 31 Bend 3 6 16 92.21562 0.00000 @@ -6620,9 +6630,9 @@ task scf saddle # go for the TS 40 Bend 4 5 10 115.91269 0.00000 41 Bend 4 5 15 107.80853 0.00001 42 Bend 5 3 6 89.23149 0.00000 - 43 Bend 5 3 9 123.10932 0.00000 + 43 Bend 5 3 9 123.10931 0.00000 44 Bend 5 4 7 89.23149 0.00000 - 45 Bend 5 4 8 123.10932 0.00000 + 45 Bend 5 4 8 123.10931 0.00000 46 Bend 6 3 9 103.24141 0.00000 47 Bend 6 7 11 120.46051 0.00000 48 Bend 6 7 17 120.12799 0.00001 @@ -6633,7 +6643,7 @@ task scf saddle # go for the TS 53 Bend 11 7 17 115.08463 -0.00001 54 Bend 12 6 16 115.08463 -0.00001 55 Torsion 1 2 4 7 73.31206 0.00000 - 56 Torsion 1 2 4 5 -18.71539 0.00000 + 56 Torsion 1 2 4 5 -18.71540 0.00000 57 Torsion 1 2 4 8 -173.25002 0.00000 58 Torsion 1 3 6 7 67.75487 0.00000 59 Torsion 1 3 6 12 -55.23170 0.00000 @@ -6642,7 +6652,7 @@ task scf saddle # go for the TS 62 Torsion 1 3 5 10 -152.69969 0.00000 63 Torsion 1 3 5 15 84.31656 0.00001 64 Torsion 2 1 3 6 -73.31206 0.00000 - 65 Torsion 2 1 3 5 18.71539 0.00000 + 65 Torsion 2 1 3 5 18.71540 0.00000 66 Torsion 2 1 3 9 173.25002 0.00000 67 Torsion 2 4 7 6 -67.75487 0.00000 68 Torsion 2 4 7 11 55.23170 0.00000 @@ -6651,13 +6661,13 @@ task scf saddle # go for the TS 71 Torsion 2 4 5 10 152.69969 0.00000 72 Torsion 2 4 5 15 -84.31656 -0.00001 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.55848 0.00000 + 74 Torsion 3 6 7 11 -104.55847 0.00000 75 Torsion 3 6 7 17 99.94070 0.00001 76 Torsion 3 1 2 4 0.00000 0.00000 77 Torsion 3 1 2 13 172.48808 0.00000 78 Torsion 3 5 4 7 -71.70631 0.00000 79 Torsion 3 5 4 8 -177.05737 0.00000 - 80 Torsion 4 7 6 12 104.55848 0.00000 + 80 Torsion 4 7 6 12 104.55847 0.00000 81 Torsion 4 7 6 16 -99.94070 -0.00001 82 Torsion 4 2 1 14 -172.48808 0.00000 83 Torsion 4 5 3 6 71.70631 0.00000 @@ -6680,14 +6690,14 @@ task scf saddle # go for the TS 100 Torsion 7 6 3 9 -162.95096 0.00000 101 Torsion 8 4 7 11 -74.06247 0.00000 102 Torsion 8 4 7 17 41.44205 0.00000 - 103 Torsion 8 4 2 13 14.26256 0.00000 - 104 Torsion 8 4 5 10 -52.22760 0.00000 - 105 Torsion 8 4 5 15 70.75615 -0.00001 + 103 Torsion 8 4 2 13 14.26255 0.00000 + 104 Torsion 8 4 5 10 -52.22759 0.00000 + 105 Torsion 8 4 5 15 70.75616 -0.00001 106 Torsion 9 3 6 12 74.06247 0.00000 107 Torsion 9 3 6 16 -41.44205 0.00000 - 108 Torsion 9 3 1 14 -14.26256 0.00000 - 109 Torsion 9 3 5 10 52.22760 0.00000 - 110 Torsion 9 3 5 15 -70.75615 0.00001 + 108 Torsion 9 3 1 14 -14.26255 0.00000 + 109 Torsion 9 3 5 10 52.22759 0.00000 + 110 Torsion 9 3 5 15 -70.75616 0.00001 111 Torsion 11 7 6 12 0.00000 0.00000 112 Torsion 11 7 6 16 155.50083 0.00000 113 Torsion 12 6 7 17 -155.50083 0.00000 @@ -6703,23 +6713,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.44712722 -1.31846170 0.69941373 - 2 C 6.0000 0.44712722 -1.31846170 -0.69941373 - 3 C 6.0000 -0.45228180 -0.36802454 1.15689065 - 4 C 6.0000 -0.45228180 -0.36802454 -1.15689065 - 5 C 6.0000 -1.38683877 -0.05963798 0.00000000 - 6 C 6.0000 0.68350739 1.45658546 0.68701700 - 7 C 6.0000 0.68350739 1.45658546 -0.68701700 - 8 H 1.0000 -0.72571152 -0.22933948 -2.18219805 - 9 H 1.0000 -0.72571152 -0.22933948 2.18219805 - 10 H 1.0000 -1.82730979 0.92278535 0.00000000 - 11 H 1.0000 1.56440543 1.18148921 -1.22976310 - 12 H 1.0000 1.56440543 1.18148921 1.22976310 - 13 H 1.0000 1.12628652 -1.86977366 -1.31485740 - 14 H 1.0000 1.12628652 -1.86977366 1.31485740 - 15 H 1.0000 -2.17720594 -0.81158436 0.00000000 - 16 H 1.0000 -0.00826934 2.07602424 1.22590171 - 17 H 1.0000 -0.00826934 2.07602424 -1.22590171 + 1 C 6.0000 0.44712722 -1.31846169 0.69941374 + 2 C 6.0000 0.44712722 -1.31846169 -0.69941374 + 3 C 6.0000 -0.45228180 -0.36802453 1.15689065 + 4 C 6.0000 -0.45228180 -0.36802453 -1.15689065 + 5 C 6.0000 -1.38683879 -0.05963798 0.00000000 + 6 C 6.0000 0.68350741 1.45658546 0.68701700 + 7 C 6.0000 0.68350741 1.45658546 -0.68701700 + 8 H 1.0000 -0.72571152 -0.22933945 -2.18219805 + 9 H 1.0000 -0.72571152 -0.22933945 2.18219805 + 10 H 1.0000 -1.82730982 0.92278534 0.00000000 + 11 H 1.0000 1.56440541 1.18148921 -1.22976310 + 12 H 1.0000 1.56440541 1.18148921 1.22976310 + 13 H 1.0000 1.12628651 -1.86977366 -1.31485740 + 14 H 1.0000 1.12628651 -1.86977366 1.31485740 + 15 H 1.0000 -2.17720591 -0.81158441 0.00000000 + 16 H 1.0000 -0.00826933 2.07602421 1.22590171 + 17 H 1.0000 -0.00826933 2.07602421 -1.22590171 Atomic Mass ----------- @@ -6728,13 +6738,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9371521961 + Effective nuclear repulsion energy (a.u.) 296.9371524332 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.5138023170 -1.3013328059 0.0000000000 + -0.5138020625 -1.3013322317 0.0000000000 Symmetry information -------------------- @@ -6788,64 +6798,64 @@ task scf saddle # go for the TS 20 Bend 1 2 13 125.12863 -1.90135 21 Bend 1 3 6 99.39231 -6.29419 22 Bend 1 3 5 106.68249 7.61072 - 23 Bend 1 3 9 124.80745 7.99606 + 23 Bend 1 3 9 124.80746 7.99606 24 Bend 2 1 3 109.27012 0.57813 25 Bend 2 1 14 125.12863 -1.90135 26 Bend 2 4 7 99.39231 -6.29419 27 Bend 2 4 5 106.68249 7.61072 - 28 Bend 2 4 8 124.80745 7.99606 + 28 Bend 2 4 8 124.80746 7.99606 29 Bend 3 6 7 102.33217 1.14631 30 Bend 3 6 12 95.93508 -16.15797 - 31 Bend 3 6 16 92.21562 -18.65311 + 31 Bend 3 6 16 92.21562 -18.65312 32 Bend 3 1 14 125.13570 0.99399 33 Bend 3 5 4 99.22687 4.29811 34 Bend 3 5 10 115.91269 2.89331 35 Bend 3 5 15 107.80853 -4.16344 36 Bend 4 7 6 102.33217 1.14631 37 Bend 4 7 11 95.93508 -16.15797 - 38 Bend 4 7 17 92.21562 -18.65311 + 38 Bend 4 7 17 92.21562 -18.65312 39 Bend 4 2 13 125.13570 0.99399 40 Bend 4 5 10 115.91269 2.89331 41 Bend 4 5 15 107.80853 -4.16344 42 Bend 5 3 6 89.23149 -12.27276 - 43 Bend 5 3 9 123.10932 5.51289 + 43 Bend 5 3 9 123.10931 5.51289 44 Bend 5 4 7 89.23149 -12.27276 - 45 Bend 5 4 8 123.10932 5.51289 + 45 Bend 5 4 8 123.10931 5.51289 46 Bend 6 3 9 103.24141 -10.72372 47 Bend 6 7 11 120.46051 7.61061 - 48 Bend 6 7 17 120.12799 8.72108 + 48 Bend 6 7 17 120.12799 8.72109 49 Bend 7 4 8 103.24141 -10.72372 50 Bend 7 6 12 120.46051 7.61061 - 51 Bend 7 6 16 120.12799 8.72108 + 51 Bend 7 6 16 120.12799 8.72109 52 Bend 10 5 15 109.42384 -1.63301 53 Bend 11 7 17 115.08463 6.72303 54 Bend 12 6 16 115.08463 6.72303 55 Torsion 1 2 4 7 73.31206 1.23452 - 56 Torsion 1 2 4 5 -18.71539 13.95815 + 56 Torsion 1 2 4 5 -18.71540 13.95815 57 Torsion 1 2 4 8 -173.25002 -13.25341 58 Torsion 1 3 6 7 67.75487 1.01205 59 Torsion 1 3 6 12 -55.23170 -1.47869 60 Torsion 1 3 6 16 -170.73622 4.25487 61 Torsion 1 3 5 4 -27.86991 21.27979 62 Torsion 1 3 5 10 -152.69969 14.03671 - 63 Torsion 1 3 5 15 84.31656 17.37852 + 63 Torsion 1 3 5 15 84.31656 17.37851 64 Torsion 2 1 3 6 -73.31206 -1.23452 - 65 Torsion 2 1 3 5 18.71539 -13.95815 + 65 Torsion 2 1 3 5 18.71540 -13.95815 66 Torsion 2 1 3 9 173.25002 13.25341 67 Torsion 2 4 7 6 -67.75487 -1.01205 68 Torsion 2 4 7 11 55.23170 1.47869 69 Torsion 2 4 7 17 170.73622 -4.25487 70 Torsion 2 4 5 3 27.86991 -21.27979 71 Torsion 2 4 5 10 152.69969 -14.03671 - 72 Torsion 2 4 5 15 -84.31656 -17.37852 + 72 Torsion 2 4 5 15 -84.31656 -17.37851 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.55848 15.40005 + 74 Torsion 3 6 7 11 -104.55847 15.40005 75 Torsion 3 6 7 17 99.94070 -17.93524 76 Torsion 3 1 2 4 0.00000 0.00000 77 Torsion 3 1 2 13 172.48808 -3.37773 78 Torsion 3 5 4 7 -71.70631 -12.68169 79 Torsion 3 5 4 8 -177.05737 7.00428 - 80 Torsion 4 7 6 12 104.55848 -15.40005 + 80 Torsion 4 7 6 12 104.55847 -15.40005 81 Torsion 4 7 6 16 -99.94070 17.93524 82 Torsion 4 2 1 14 -172.48808 3.37773 83 Torsion 4 5 3 6 71.70631 12.68169 @@ -6858,24 +6868,24 @@ task scf saddle # go for the TS 90 Torsion 5 4 7 11 162.01639 5.30245 91 Torsion 5 4 7 17 -82.47910 -0.43111 92 Torsion 5 4 2 13 168.79718 17.48330 - 93 Torsion 6 3 1 14 99.17537 -4.75967 + 93 Torsion 6 3 1 14 99.17537 -4.75966 94 Torsion 6 3 5 10 -53.12347 5.43862 95 Torsion 6 3 5 15 -176.10722 8.78042 96 Torsion 6 7 4 8 162.95096 -0.69811 - 97 Torsion 7 4 2 13 -99.17537 4.75967 + 97 Torsion 7 4 2 13 -99.17537 4.75966 98 Torsion 7 4 5 10 53.12347 -5.43862 99 Torsion 7 4 5 15 176.10722 -8.78042 100 Torsion 7 6 3 9 -162.95096 0.69811 101 Torsion 8 4 7 11 -74.06247 1.79264 102 Torsion 8 4 7 17 41.44205 -3.94093 - 103 Torsion 8 4 2 13 14.26256 -9.72827 - 104 Torsion 8 4 5 10 -52.22760 14.24736 - 105 Torsion 8 4 5 15 70.75615 10.90555 + 103 Torsion 8 4 2 13 14.26255 -9.72827 + 104 Torsion 8 4 5 10 -52.22759 14.24736 + 105 Torsion 8 4 5 15 70.75616 10.90555 106 Torsion 9 3 6 12 74.06247 -1.79264 107 Torsion 9 3 6 16 -41.44205 3.94093 - 108 Torsion 9 3 1 14 -14.26256 9.72827 - 109 Torsion 9 3 5 10 52.22760 -14.24736 - 110 Torsion 9 3 5 15 -70.75615 -10.90555 + 108 Torsion 9 3 1 14 -14.26255 9.72827 + 109 Torsion 9 3 5 10 52.22759 -14.24736 + 110 Torsion 9 3 5 15 -70.75616 -10.90555 111 Torsion 11 7 6 12 0.00000 0.00000 112 Torsion 11 7 6 16 155.50083 33.33529 113 Torsion 12 6 7 17 -155.50083 -33.33529 @@ -6945,7 +6955,7 @@ task scf saddle # go for the TS - Task times cpu: 384.6s wall: 400.1s + Task times cpu: 30.0s wall: 32.2s NWChem Input Module @@ -6976,23 +6986,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.45235592 -1.30521871 0.69941373 - 2 C 6.0000 0.45235592 -1.30521871 -0.69941373 - 3 C 6.0000 -0.44705310 -0.35478155 1.15689065 - 4 C 6.0000 -0.44705310 -0.35478155 -1.15689065 - 5 C 6.0000 -1.38161007 -0.04639499 0.00000000 - 6 C 6.0000 0.68873610 1.46982845 0.68701700 - 7 C 6.0000 0.68873610 1.46982845 -0.68701700 - 8 H 1.0000 -0.72048282 -0.21609649 -2.18219806 - 9 H 1.0000 -0.72048282 -0.21609649 2.18219806 - 10 H 1.0000 -1.82208109 0.93602835 0.00000000 - 11 H 1.0000 1.56963413 1.19473221 -1.22976310 - 12 H 1.0000 1.56963413 1.19473221 1.22976310 - 13 H 1.0000 1.13151522 -1.85653067 -1.31485740 - 14 H 1.0000 1.13151522 -1.85653067 1.31485740 - 15 H 1.0000 -2.17197724 -0.79834137 0.00000000 - 16 H 1.0000 -0.00304064 2.08926723 1.22590171 - 17 H 1.0000 -0.00304064 2.08926723 -1.22590171 + 1 C 6.0000 0.45235592 -1.30521870 0.69941374 + 2 C 6.0000 0.45235592 -1.30521870 -0.69941374 + 3 C 6.0000 -0.44705310 -0.35478154 1.15689065 + 4 C 6.0000 -0.44705310 -0.35478154 -1.15689065 + 5 C 6.0000 -1.38161009 -0.04639499 0.00000000 + 6 C 6.0000 0.68873611 1.46982845 0.68701700 + 7 C 6.0000 0.68873611 1.46982845 -0.68701700 + 8 H 1.0000 -0.72048282 -0.21609647 -2.18219805 + 9 H 1.0000 -0.72048282 -0.21609647 2.18219805 + 10 H 1.0000 -1.82208112 0.93602833 0.00000000 + 11 H 1.0000 1.56963411 1.19473220 -1.22976310 + 12 H 1.0000 1.56963411 1.19473220 1.22976310 + 13 H 1.0000 1.13151520 -1.85653067 -1.31485740 + 14 H 1.0000 1.13151520 -1.85653067 1.31485740 + 15 H 1.0000 -2.17197721 -0.79834142 0.00000000 + 16 H 1.0000 -0.00304063 2.08926720 1.22590171 + 17 H 1.0000 -0.00304063 2.08926720 -1.22590171 Atomic Mass ----------- @@ -7001,7 +7011,7 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9371520909 + Effective nuclear repulsion energy (a.u.) 296.9371523280 Nuclear Dipole moment (a.u.) ---------------------------- @@ -7055,12 +7065,12 @@ task scf saddle # go for the TS 20 Bend 1 2 13 125.12863 21 Bend 1 3 6 99.39231 22 Bend 1 3 5 106.68249 - 23 Bend 1 3 9 124.80745 + 23 Bend 1 3 9 124.80746 24 Bend 2 1 3 109.27012 25 Bend 2 1 14 125.12863 26 Bend 2 4 7 99.39231 27 Bend 2 4 5 106.68249 - 28 Bend 2 4 8 124.80745 + 28 Bend 2 4 8 124.80746 29 Bend 3 6 7 102.33217 30 Bend 3 6 12 95.93508 31 Bend 3 6 16 92.21562 @@ -7075,9 +7085,9 @@ task scf saddle # go for the TS 40 Bend 4 5 10 115.91269 41 Bend 4 5 15 107.80853 42 Bend 5 3 6 89.23149 - 43 Bend 5 3 9 123.10932 + 43 Bend 5 3 9 123.10931 44 Bend 5 4 7 89.23149 - 45 Bend 5 4 8 123.10932 + 45 Bend 5 4 8 123.10931 46 Bend 6 3 9 103.24141 47 Bend 6 7 11 120.46051 48 Bend 6 7 17 120.12799 @@ -7088,7 +7098,7 @@ task scf saddle # go for the TS 53 Bend 11 7 17 115.08463 54 Bend 12 6 16 115.08463 55 Torsion 1 2 4 7 73.31206 - 56 Torsion 1 2 4 5 -18.71539 + 56 Torsion 1 2 4 5 -18.71540 57 Torsion 1 2 4 8 -173.25002 58 Torsion 1 3 6 7 67.75487 59 Torsion 1 3 6 12 -55.23170 @@ -7097,7 +7107,7 @@ task scf saddle # go for the TS 62 Torsion 1 3 5 10 -152.69969 63 Torsion 1 3 5 15 84.31656 64 Torsion 2 1 3 6 -73.31206 - 65 Torsion 2 1 3 5 18.71539 + 65 Torsion 2 1 3 5 18.71540 66 Torsion 2 1 3 9 173.25002 67 Torsion 2 4 7 6 -67.75487 68 Torsion 2 4 7 11 55.23170 @@ -7106,13 +7116,13 @@ task scf saddle # go for the TS 71 Torsion 2 4 5 10 152.69969 72 Torsion 2 4 5 15 -84.31656 73 Torsion 3 6 7 4 0.00000 - 74 Torsion 3 6 7 11 -104.55848 + 74 Torsion 3 6 7 11 -104.55847 75 Torsion 3 6 7 17 99.94070 76 Torsion 3 1 2 4 0.00000 77 Torsion 3 1 2 13 172.48808 78 Torsion 3 5 4 7 -71.70631 79 Torsion 3 5 4 8 -177.05737 - 80 Torsion 4 7 6 12 104.55848 + 80 Torsion 4 7 6 12 104.55847 81 Torsion 4 7 6 16 -99.94070 82 Torsion 4 2 1 14 -172.48808 83 Torsion 4 5 3 6 71.70631 @@ -7135,20 +7145,43 @@ task scf saddle # go for the TS 100 Torsion 7 6 3 9 -162.95096 101 Torsion 8 4 7 11 -74.06247 102 Torsion 8 4 7 17 41.44205 - 103 Torsion 8 4 2 13 14.26256 - 104 Torsion 8 4 5 10 -52.22760 - 105 Torsion 8 4 5 15 70.75615 + 103 Torsion 8 4 2 13 14.26255 + 104 Torsion 8 4 5 10 -52.22759 + 105 Torsion 8 4 5 15 70.75616 106 Torsion 9 3 6 12 74.06247 107 Torsion 9 3 6 16 -41.44205 - 108 Torsion 9 3 1 14 -14.26256 - 109 Torsion 9 3 5 10 52.22760 - 110 Torsion 9 3 5 15 -70.75615 + 108 Torsion 9 3 1 14 -14.26255 + 109 Torsion 9 3 5 10 52.22759 + 110 Torsion 9 3 5 15 -70.75616 111 Torsion 11 7 6 12 0.00000 112 Torsion 11 7 6 16 155.50083 113 Torsion 12 6 7 17 -155.50083 114 Torsion 13 2 1 14 0.00000 115 Torsion 16 6 7 17 0.00000 + + XYZ format geometry + ------------------- + 17 + geometry + C 0.45235592 -1.30521870 0.69941374 + C 0.45235592 -1.30521870 -0.69941374 + C -0.44705310 -0.35478154 1.15689065 + C -0.44705310 -0.35478154 -1.15689065 + C -1.38161009 -0.04639499 0.00000000 + C 0.68873611 1.46982845 0.68701700 + C 0.68873611 1.46982845 -0.68701700 + H -0.72048282 -0.21609647 -2.18219805 + H -0.72048282 -0.21609647 2.18219805 + H -1.82208112 0.93602833 0.00000000 + H 1.56963411 1.19473220 -1.22976310 + H 1.56963411 1.19473220 1.22976310 + H 1.13151520 -1.85653067 -1.31485740 + H 1.13151520 -1.85653067 1.31485740 + H -2.17197721 -0.79834142 0.00000000 + H -0.00304063 2.08926720 1.22590171 + H -0.00304063 2.08926720 -1.22590171 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -7228,7 +7261,7 @@ task scf saddle # go for the TS rms cartesian step threshold (xrms) = 0.001200 fixed trust radius (trust) = 0.100000 maximum step size to saddle (sadstp) = 0.100000 - energy precision (eprec) = 1.0E-07 + energy precision (eprec) = 1.0D-07 maximum number of steps (nptopt) = 20 initial hessian option (inhess) = 0 line search option (linopt) = 0 @@ -7289,23 +7322,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.45235592 -1.30521871 0.69941373 - 2 C 6.0000 0.45235592 -1.30521871 -0.69941373 - 3 C 6.0000 -0.44705310 -0.35478155 1.15689065 - 4 C 6.0000 -0.44705310 -0.35478155 -1.15689065 - 5 C 6.0000 -1.38161007 -0.04639499 0.00000000 - 6 C 6.0000 0.68873610 1.46982845 0.68701700 - 7 C 6.0000 0.68873610 1.46982845 -0.68701700 - 8 H 1.0000 -0.72048282 -0.21609649 -2.18219806 - 9 H 1.0000 -0.72048282 -0.21609649 2.18219806 - 10 H 1.0000 -1.82208109 0.93602835 0.00000000 - 11 H 1.0000 1.56963413 1.19473221 -1.22976310 - 12 H 1.0000 1.56963413 1.19473221 1.22976310 - 13 H 1.0000 1.13151522 -1.85653067 -1.31485740 - 14 H 1.0000 1.13151522 -1.85653067 1.31485740 - 15 H 1.0000 -2.17197724 -0.79834137 0.00000000 - 16 H 1.0000 -0.00304064 2.08926723 1.22590171 - 17 H 1.0000 -0.00304064 2.08926723 -1.22590171 + 1 C 6.0000 0.45235592 -1.30521870 0.69941374 + 2 C 6.0000 0.45235592 -1.30521870 -0.69941374 + 3 C 6.0000 -0.44705310 -0.35478154 1.15689065 + 4 C 6.0000 -0.44705310 -0.35478154 -1.15689065 + 5 C 6.0000 -1.38161009 -0.04639499 0.00000000 + 6 C 6.0000 0.68873611 1.46982845 0.68701700 + 7 C 6.0000 0.68873611 1.46982845 -0.68701700 + 8 H 1.0000 -0.72048282 -0.21609647 -2.18219805 + 9 H 1.0000 -0.72048282 -0.21609647 2.18219805 + 10 H 1.0000 -1.82208112 0.93602833 0.00000000 + 11 H 1.0000 1.56963411 1.19473220 -1.22976310 + 12 H 1.0000 1.56963411 1.19473220 1.22976310 + 13 H 1.0000 1.13151520 -1.85653067 -1.31485740 + 14 H 1.0000 1.13151520 -1.85653067 1.31485740 + 15 H 1.0000 -2.17197721 -0.79834142 0.00000000 + 16 H 1.0000 -0.00304063 2.08926720 1.22590171 + 17 H 1.0000 -0.00304063 2.08926720 -1.22590171 Atomic Mass ----------- @@ -7314,7 +7347,7 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9371520909 + Effective nuclear repulsion energy (a.u.) 296.9371523280 Nuclear Dipole moment (a.u.) ---------------------------- @@ -7349,28 +7382,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 401.8s + Forming initial guess at 32.6s - Starting SCF solution at 401.9s + Starting SCF solution at 32.6s Final RHF results ------------------ - Total SCF energy = -269.270170686767 - One-electron energy = -951.258277044751 - Two-electron energy = 385.050954267039 - Nuclear repulsion energy = 296.937152090946 + Total SCF energy = -269.270170686301 + One-electron energy = -951.258277491928 + Two-electron energy = 385.050954477602 + Nuclear repulsion energy = 296.937152328025 - Time for solution = 3.8s + Time for solution = 0.2s NWChem Gradients Module @@ -7392,18 +7425,18 @@ task scf saddle # go for the TS 8 H -1.361515 -0.408363 -4.123756 0.000012 -0.000001 -0.000004 9 H -1.361515 -0.408363 4.123756 0.000012 -0.000001 0.000004 10 H -3.443234 1.768837 0.000000 -0.000005 -0.000026 0.000000 - 11 H 2.966178 2.257717 -2.323915 -0.000036 0.000012 0.000011 - 12 H 2.966178 2.257717 2.323915 -0.000036 0.000012 -0.000011 + 11 H 2.966178 2.257716 -2.323915 -0.000036 0.000012 0.000011 + 12 H 2.966178 2.257716 2.323915 -0.000036 0.000012 -0.000011 13 H 2.138254 -3.508334 -2.484720 -0.000012 0.000011 0.000003 14 H 2.138254 -3.508334 2.484720 -0.000012 0.000011 -0.000003 - 15 H -4.104442 -1.508646 0.000000 -0.000042 0.000021 0.000000 + 15 H -4.104442 -1.508647 0.000000 -0.000042 0.000021 0.000000 16 H -0.005746 3.948143 2.316618 0.000037 -0.000014 0.000001 17 H -0.005746 3.948143 -2.316618 0.000037 -0.000014 -0.000001 @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -269.27017069 0.0E+00 0.00131 0.00017 0.00000 0.00000 418.3 +@ 0 -269.27017069 0.0D+00 0.00131 0.00017 0.00000 0.00000 33.5 ok ok ok @@ -7440,12 +7473,12 @@ task scf saddle # go for the TS 20 Bend 1 2 13 125.12863 0.00000 21 Bend 1 3 6 99.39231 0.00001 22 Bend 1 3 5 106.68249 -0.00003 - 23 Bend 1 3 9 124.80745 0.00001 + 23 Bend 1 3 9 124.80746 0.00001 24 Bend 2 1 3 109.27012 0.00002 25 Bend 2 1 14 125.12863 0.00000 26 Bend 2 4 7 99.39231 0.00001 27 Bend 2 4 5 106.68249 -0.00003 - 28 Bend 2 4 8 124.80745 0.00001 + 28 Bend 2 4 8 124.80746 0.00001 29 Bend 3 6 7 102.33217 -0.00006 30 Bend 3 6 12 95.93508 0.00002 31 Bend 3 6 16 92.21562 0.00003 @@ -7460,9 +7493,9 @@ task scf saddle # go for the TS 40 Bend 4 5 10 115.91269 0.00001 41 Bend 4 5 15 107.80853 -0.00001 42 Bend 5 3 6 89.23149 0.00005 - 43 Bend 5 3 9 123.10932 0.00001 + 43 Bend 5 3 9 123.10931 0.00001 44 Bend 5 4 7 89.23149 0.00005 - 45 Bend 5 4 8 123.10932 0.00001 + 45 Bend 5 4 8 123.10931 0.00001 46 Bend 6 3 9 103.24141 -0.00004 47 Bend 6 7 11 120.46051 0.00001 48 Bend 6 7 17 120.12799 0.00001 @@ -7473,7 +7506,7 @@ task scf saddle # go for the TS 53 Bend 11 7 17 115.08463 -0.00001 54 Bend 12 6 16 115.08463 -0.00001 55 Torsion 1 2 4 7 73.31206 0.00006 - 56 Torsion 1 2 4 5 -18.71539 0.00001 + 56 Torsion 1 2 4 5 -18.71540 0.00001 57 Torsion 1 2 4 8 -173.25002 0.00002 58 Torsion 1 3 6 7 67.75487 -0.00001 59 Torsion 1 3 6 12 -55.23170 -0.00001 @@ -7482,7 +7515,7 @@ task scf saddle # go for the TS 62 Torsion 1 3 5 10 -152.69969 -0.00001 63 Torsion 1 3 5 15 84.31656 0.00000 64 Torsion 2 1 3 6 -73.31206 -0.00006 - 65 Torsion 2 1 3 5 18.71539 -0.00001 + 65 Torsion 2 1 3 5 18.71540 -0.00001 66 Torsion 2 1 3 9 173.25002 -0.00002 67 Torsion 2 4 7 6 -67.75487 0.00001 68 Torsion 2 4 7 11 55.23170 0.00001 @@ -7491,13 +7524,13 @@ task scf saddle # go for the TS 71 Torsion 2 4 5 10 152.69969 0.00001 72 Torsion 2 4 5 15 -84.31656 0.00000 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.55848 0.00001 + 74 Torsion 3 6 7 11 -104.55847 0.00001 75 Torsion 3 6 7 17 99.94070 0.00000 76 Torsion 3 1 2 4 0.00000 0.00000 77 Torsion 3 1 2 13 172.48808 0.00002 78 Torsion 3 5 4 7 -71.70631 -0.00003 79 Torsion 3 5 4 8 -177.05737 -0.00002 - 80 Torsion 4 7 6 12 104.55848 -0.00001 + 80 Torsion 4 7 6 12 104.55847 -0.00001 81 Torsion 4 7 6 16 -99.94070 0.00000 82 Torsion 4 2 1 14 -172.48808 -0.00002 83 Torsion 4 5 3 6 71.70631 0.00003 @@ -7520,14 +7553,14 @@ task scf saddle # go for the TS 100 Torsion 7 6 3 9 -162.95096 -0.00001 101 Torsion 8 4 7 11 -74.06247 0.00001 102 Torsion 8 4 7 17 41.44205 0.00000 - 103 Torsion 8 4 2 13 14.26256 0.00000 - 104 Torsion 8 4 5 10 -52.22760 0.00000 - 105 Torsion 8 4 5 15 70.75615 -0.00001 + 103 Torsion 8 4 2 13 14.26255 0.00000 + 104 Torsion 8 4 5 10 -52.22759 0.00000 + 105 Torsion 8 4 5 15 70.75616 -0.00001 106 Torsion 9 3 6 12 74.06247 -0.00001 107 Torsion 9 3 6 16 -41.44205 0.00000 - 108 Torsion 9 3 1 14 -14.26256 0.00000 - 109 Torsion 9 3 5 10 52.22760 0.00000 - 110 Torsion 9 3 5 15 -70.75615 0.00001 + 108 Torsion 9 3 1 14 -14.26255 0.00000 + 109 Torsion 9 3 5 10 52.22759 0.00000 + 110 Torsion 9 3 5 15 -70.75616 0.00001 111 Torsion 11 7 6 12 0.00000 0.00000 112 Torsion 11 7 6 16 155.50083 0.00001 113 Torsion 12 6 7 17 -155.50083 -0.00001 @@ -7572,12 +7605,12 @@ task scf saddle # go for the TS 20 Bend 1 2 13 125.12863 0.00000 21 Bend 1 3 6 99.39231 0.00000 22 Bend 1 3 5 106.68249 0.00000 - 23 Bend 1 3 9 124.80745 0.00000 + 23 Bend 1 3 9 124.80746 0.00000 24 Bend 2 1 3 109.27012 0.00000 25 Bend 2 1 14 125.12863 0.00000 26 Bend 2 4 7 99.39231 0.00000 27 Bend 2 4 5 106.68249 0.00000 - 28 Bend 2 4 8 124.80745 0.00000 + 28 Bend 2 4 8 124.80746 0.00000 29 Bend 3 6 7 102.33217 0.00000 30 Bend 3 6 12 95.93508 0.00000 31 Bend 3 6 16 92.21562 0.00000 @@ -7592,9 +7625,9 @@ task scf saddle # go for the TS 40 Bend 4 5 10 115.91269 0.00000 41 Bend 4 5 15 107.80853 0.00000 42 Bend 5 3 6 89.23149 0.00000 - 43 Bend 5 3 9 123.10932 0.00000 + 43 Bend 5 3 9 123.10931 0.00000 44 Bend 5 4 7 89.23149 0.00000 - 45 Bend 5 4 8 123.10932 0.00000 + 45 Bend 5 4 8 123.10931 0.00000 46 Bend 6 3 9 103.24141 0.00000 47 Bend 6 7 11 120.46051 0.00000 48 Bend 6 7 17 120.12799 0.00000 @@ -7605,7 +7638,7 @@ task scf saddle # go for the TS 53 Bend 11 7 17 115.08463 0.00000 54 Bend 12 6 16 115.08463 0.00000 55 Torsion 1 2 4 7 73.31206 0.00000 - 56 Torsion 1 2 4 5 -18.71539 0.00000 + 56 Torsion 1 2 4 5 -18.71540 0.00000 57 Torsion 1 2 4 8 -173.25002 0.00000 58 Torsion 1 3 6 7 67.75487 0.00000 59 Torsion 1 3 6 12 -55.23170 0.00000 @@ -7614,7 +7647,7 @@ task scf saddle # go for the TS 62 Torsion 1 3 5 10 -152.69969 0.00000 63 Torsion 1 3 5 15 84.31656 0.00000 64 Torsion 2 1 3 6 -73.31206 0.00000 - 65 Torsion 2 1 3 5 18.71539 0.00000 + 65 Torsion 2 1 3 5 18.71540 0.00000 66 Torsion 2 1 3 9 173.25002 0.00000 67 Torsion 2 4 7 6 -67.75487 0.00000 68 Torsion 2 4 7 11 55.23170 0.00000 @@ -7623,13 +7656,13 @@ task scf saddle # go for the TS 71 Torsion 2 4 5 10 152.69969 0.00000 72 Torsion 2 4 5 15 -84.31656 0.00000 73 Torsion 3 6 7 4 0.00000 0.00000 - 74 Torsion 3 6 7 11 -104.55848 0.00000 + 74 Torsion 3 6 7 11 -104.55847 0.00000 75 Torsion 3 6 7 17 99.94070 0.00000 76 Torsion 3 1 2 4 0.00000 0.00000 77 Torsion 3 1 2 13 172.48808 0.00000 78 Torsion 3 5 4 7 -71.70631 0.00000 79 Torsion 3 5 4 8 -177.05737 0.00000 - 80 Torsion 4 7 6 12 104.55848 0.00000 + 80 Torsion 4 7 6 12 104.55847 0.00000 81 Torsion 4 7 6 16 -99.94070 0.00000 82 Torsion 4 2 1 14 -172.48808 0.00000 83 Torsion 4 5 3 6 71.70631 0.00000 @@ -7652,14 +7685,14 @@ task scf saddle # go for the TS 100 Torsion 7 6 3 9 -162.95096 0.00000 101 Torsion 8 4 7 11 -74.06247 0.00000 102 Torsion 8 4 7 17 41.44205 0.00000 - 103 Torsion 8 4 2 13 14.26256 0.00000 - 104 Torsion 8 4 5 10 -52.22760 0.00000 - 105 Torsion 8 4 5 15 70.75615 0.00000 + 103 Torsion 8 4 2 13 14.26255 0.00000 + 104 Torsion 8 4 5 10 -52.22759 0.00000 + 105 Torsion 8 4 5 15 70.75616 0.00000 106 Torsion 9 3 6 12 74.06247 0.00000 107 Torsion 9 3 6 16 -41.44205 0.00000 - 108 Torsion 9 3 1 14 -14.26256 0.00000 - 109 Torsion 9 3 5 10 52.22760 0.00000 - 110 Torsion 9 3 5 15 -70.75615 0.00000 + 108 Torsion 9 3 1 14 -14.26255 0.00000 + 109 Torsion 9 3 5 10 52.22759 0.00000 + 110 Torsion 9 3 5 15 -70.75616 0.00000 111 Torsion 11 7 6 12 0.00000 0.00000 112 Torsion 11 7 6 16 155.50083 0.00000 113 Torsion 12 6 7 17 -155.50083 0.00000 @@ -7679,23 +7712,23 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.45225329 -1.30541211 0.69942880 - 2 C 6.0000 0.45225329 -1.30541211 -0.69942880 + 1 C 6.0000 0.45225329 -1.30541211 0.69942881 + 2 C 6.0000 0.45225329 -1.30541211 -0.69942881 3 C 6.0000 -0.44717225 -0.35498453 1.15692328 4 C 6.0000 -0.44717225 -0.35498453 -1.15692328 - 5 C 6.0000 -1.38174790 -0.04660519 0.00000000 - 6 C 6.0000 0.68895749 1.47020843 0.68697904 - 7 C 6.0000 0.68895749 1.47020843 -0.68697904 - 8 H 1.0000 -0.72060897 -0.21631159 -2.18223046 - 9 H 1.0000 -0.72060897 -0.21631159 2.18223046 - 10 H 1.0000 -1.82224136 0.93580808 0.00000000 - 11 H 1.0000 1.56985482 1.19511720 -1.22972881 - 12 H 1.0000 1.56985482 1.19511720 1.22972881 - 13 H 1.0000 1.13141546 -1.85672405 -1.31486934 - 14 H 1.0000 1.13141546 -1.85672405 1.31486934 - 15 H 1.0000 -2.17209586 -0.79857175 0.00000000 - 16 H 1.0000 -0.00282666 2.08963757 1.22586531 - 17 H 1.0000 -0.00282666 2.08963757 -1.22586531 + 5 C 6.0000 -1.38174791 -0.04660519 0.00000000 + 6 C 6.0000 0.68895750 1.47020843 0.68697903 + 7 C 6.0000 0.68895750 1.47020843 -0.68697903 + 8 H 1.0000 -0.72060897 -0.21631157 -2.18223046 + 9 H 1.0000 -0.72060897 -0.21631157 2.18223046 + 10 H 1.0000 -1.82224140 0.93580806 0.00000000 + 11 H 1.0000 1.56985481 1.19511719 -1.22972880 + 12 H 1.0000 1.56985481 1.19511719 1.22972880 + 13 H 1.0000 1.13141544 -1.85672405 -1.31486934 + 14 H 1.0000 1.13141544 -1.85672405 1.31486934 + 15 H 1.0000 -2.17209584 -0.79857180 0.00000000 + 16 H 1.0000 -0.00282665 2.08963753 1.22586531 + 17 H 1.0000 -0.00282665 2.08963753 -1.22586531 Atomic Mass ----------- @@ -7704,13 +7737,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9137912929 + Effective nuclear repulsion energy (a.u.) 296.9137915573 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.0013096571 -0.0022963219 0.0000000000 + -0.0013096556 -0.0022963192 0.0000000000 Symmetry information -------------------- @@ -7739,28 +7772,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 418.8s + Forming initial guess at 33.6s - Starting SCF solution at 418.9s + Starting SCF solution at 33.6s Final RHF results ------------------ - Total SCF energy = -269.270167304195 - One-electron energy = -951.211924043685 - Two-electron energy = 385.027965446560 - Nuclear repulsion energy = 296.913791292931 + Total SCF energy = -269.270167303741 + One-electron energy = -951.211924544972 + Two-electron energy = 385.027965683939 + Nuclear repulsion energy = 296.913791557292 - Time for solution = 6.2s + Time for solution = 0.5s NWChem Gradients Module @@ -7779,8 +7812,8 @@ task scf saddle # go for the TS 5 C -2.611125 -0.088071 0.000000 -0.000045 -0.000056 0.000000 6 C 1.301941 2.778291 1.298202 0.000652 0.001050 -0.000211 7 C 1.301941 2.778291 -1.298202 0.000652 0.001050 0.000211 - 8 H -1.361754 -0.408770 -4.123818 0.000003 -0.000012 -0.000004 - 9 H -1.361754 -0.408770 4.123818 0.000003 -0.000012 0.000004 + 8 H -1.361753 -0.408770 -4.123818 0.000003 -0.000012 -0.000004 + 9 H -1.361753 -0.408770 4.123818 0.000003 -0.000012 0.000004 10 H -3.443537 1.768421 0.000000 -0.000007 -0.000029 0.000000 11 H 2.966595 2.258444 -2.323850 -0.000024 0.000042 0.000016 12 H 2.966595 2.258444 2.323850 -0.000024 0.000042 -0.000016 @@ -7793,7 +7826,7 @@ task scf saddle # go for the TS Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -269.27016730 3.4E-06 0.00129 0.00017 0.00035 0.00073 437.8 +@ 1 -269.27016730 3.4D-06 0.00129 0.00017 0.00035 0.00073 34.7 ok ok ok @@ -7840,7 +7873,7 @@ task scf saddle # go for the TS 30 Bend 3 6 12 95.93590 0.00003 31 Bend 3 6 16 92.21641 0.00004 32 Bend 3 1 14 125.13537 -0.00002 - 33 Bend 3 5 4 99.22758 0.00001 + 33 Bend 3 5 4 99.22757 0.00001 34 Bend 3 5 10 115.91279 0.00001 35 Bend 3 5 15 107.80796 -0.00001 36 Bend 4 7 6 102.33021 -0.00007 @@ -7853,13 +7886,13 @@ task scf saddle # go for the TS 43 Bend 5 3 9 123.10956 0.00001 44 Bend 5 4 7 89.23304 0.00006 45 Bend 5 4 8 123.10956 0.00001 - 46 Bend 6 3 9 103.24015 -0.00004 + 46 Bend 6 3 9 103.24014 -0.00004 47 Bend 6 7 11 120.46074 0.00000 48 Bend 6 7 17 120.12808 0.00001 - 49 Bend 7 4 8 103.24015 -0.00004 + 49 Bend 7 4 8 103.24014 -0.00004 50 Bend 7 6 12 120.46074 0.00000 51 Bend 7 6 16 120.12808 0.00001 - 52 Bend 10 5 15 109.42399 -0.00001 + 52 Bend 10 5 15 109.42400 -0.00001 53 Bend 11 7 17 115.08449 -0.00001 54 Bend 12 6 16 115.08449 -0.00001 55 Torsion 1 2 4 7 73.31391 0.00006 @@ -7870,7 +7903,7 @@ task scf saddle # go for the TS 60 Torsion 1 3 6 16 -170.73647 0.00000 61 Torsion 1 3 5 4 -27.86958 0.00000 62 Torsion 1 3 5 10 -152.70004 -0.00002 - 63 Torsion 1 3 5 15 84.31639 -0.00001 + 63 Torsion 1 3 5 15 84.31638 -0.00001 64 Torsion 2 1 3 6 -73.31391 -0.00006 65 Torsion 2 1 3 5 18.71512 0.00000 66 Torsion 2 1 3 9 173.24937 -0.00002 @@ -7879,16 +7912,16 @@ task scf saddle # go for the TS 69 Torsion 2 4 7 17 170.73647 0.00000 70 Torsion 2 4 5 3 27.86958 0.00000 71 Torsion 2 4 5 10 152.70004 0.00002 - 72 Torsion 2 4 5 15 -84.31639 0.00001 + 72 Torsion 2 4 5 15 -84.31638 0.00001 73 Torsion 3 6 7 4 0.00000 0.00000 74 Torsion 3 6 7 11 -104.55825 0.00000 - 75 Torsion 3 6 7 17 99.94046 0.00000 + 75 Torsion 3 6 7 17 99.94045 0.00000 76 Torsion 3 1 2 4 0.00000 0.00000 77 Torsion 3 1 2 13 172.48878 0.00002 78 Torsion 3 5 4 7 -71.70737 -0.00003 79 Torsion 3 5 4 8 -177.05799 -0.00002 80 Torsion 4 7 6 12 104.55825 0.00000 - 81 Torsion 4 7 6 16 -99.94046 0.00000 + 81 Torsion 4 7 6 16 -99.94045 0.00000 82 Torsion 4 2 1 14 -172.48878 -0.00002 83 Torsion 4 5 3 6 71.70737 0.00003 84 Torsion 4 5 3 9 177.05799 0.00002 @@ -7908,12 +7941,12 @@ task scf saddle # go for the TS 98 Torsion 7 4 5 10 53.12309 -0.00001 99 Torsion 7 4 5 15 176.10666 -0.00002 100 Torsion 7 6 3 9 -162.95107 -0.00001 - 101 Torsion 8 4 7 11 -74.06237 0.00001 + 101 Torsion 8 4 7 11 -74.06238 0.00001 102 Torsion 8 4 7 17 41.44218 0.00000 103 Torsion 8 4 2 13 14.26250 0.00000 104 Torsion 8 4 5 10 -52.22754 0.00000 105 Torsion 8 4 5 15 70.75604 -0.00001 - 106 Torsion 9 3 6 12 74.06237 -0.00001 + 106 Torsion 9 3 6 12 74.06238 -0.00001 107 Torsion 9 3 6 16 -41.44218 0.00000 108 Torsion 9 3 1 14 -14.26250 0.00000 109 Torsion 9 3 5 10 52.22754 0.00000 @@ -7925,7 +7958,7 @@ task scf saddle # go for the TS 115 Torsion 16 6 7 17 0.00000 0.00000 Hessian eigenvalues: positive= 114 negative= 1 zero= 0 - Hessian has correct structure - following negative mode, overlap= 8.4E-01 + Hessian has correct structure - following negative mode, overlap= 8.4D-01 The mode being followed to the saddle point @@ -7972,7 +8005,7 @@ task scf saddle # go for the TS 30 Bend 3 6 12 95.93590 -0.06895 31 Bend 3 6 16 92.21641 -0.07059 32 Bend 3 1 14 125.13537 0.00263 - 33 Bend 3 5 4 99.22758 0.04630 + 33 Bend 3 5 4 99.22757 0.04630 34 Bend 3 5 10 115.91279 0.02107 35 Bend 3 5 15 107.80796 -0.05322 36 Bend 4 7 6 102.33021 -0.01417 @@ -7985,13 +8018,13 @@ task scf saddle # go for the TS 43 Bend 5 3 9 123.10956 0.01509 44 Bend 5 4 7 89.23304 -0.05408 45 Bend 5 4 8 123.10956 0.01509 - 46 Bend 6 3 9 103.24015 -0.02841 + 46 Bend 6 3 9 103.24014 -0.02841 47 Bend 6 7 11 120.46074 0.03471 48 Bend 6 7 17 120.12808 0.02859 - 49 Bend 7 4 8 103.24015 -0.02841 + 49 Bend 7 4 8 103.24014 -0.02841 50 Bend 7 6 12 120.46074 0.03471 51 Bend 7 6 16 120.12808 0.02859 - 52 Bend 10 5 15 109.42399 0.00966 + 52 Bend 10 5 15 109.42400 0.00966 53 Bend 11 7 17 115.08449 -0.00188 54 Bend 12 6 16 115.08449 -0.00188 55 Torsion 1 2 4 7 73.31391 0.02554 @@ -8002,7 +8035,7 @@ task scf saddle # go for the TS 60 Torsion 1 3 6 16 -170.73647 0.01333 61 Torsion 1 3 5 4 -27.86958 0.12589 62 Torsion 1 3 5 10 -152.70004 0.05595 - 63 Torsion 1 3 5 15 84.31639 0.07047 + 63 Torsion 1 3 5 15 84.31638 0.07047 64 Torsion 2 1 3 6 -73.31391 -0.02554 65 Torsion 2 1 3 5 18.71512 -0.08915 66 Torsion 2 1 3 9 173.24937 0.02453 @@ -8011,16 +8044,16 @@ task scf saddle # go for the TS 69 Torsion 2 4 7 17 170.73647 -0.01333 70 Torsion 2 4 5 3 27.86958 -0.12589 71 Torsion 2 4 5 10 152.70004 -0.05595 - 72 Torsion 2 4 5 15 -84.31639 -0.07047 + 72 Torsion 2 4 5 15 -84.31638 -0.07047 73 Torsion 3 6 7 4 0.00000 0.00000 74 Torsion 3 6 7 11 -104.55825 0.08042 - 75 Torsion 3 6 7 17 99.94046 -0.08439 + 75 Torsion 3 6 7 17 99.94045 -0.08439 76 Torsion 3 1 2 4 0.00000 0.00000 77 Torsion 3 1 2 13 172.48878 0.01788 78 Torsion 3 5 4 7 -71.70737 -0.08056 79 Torsion 3 5 4 8 -177.05799 -0.01244 80 Torsion 4 7 6 12 104.55825 -0.08042 - 81 Torsion 4 7 6 16 -99.94046 0.08439 + 81 Torsion 4 7 6 16 -99.94045 0.08439 82 Torsion 4 2 1 14 -172.48878 -0.01788 83 Torsion 4 5 3 6 71.70737 0.08056 84 Torsion 4 5 3 9 177.05799 0.01244 @@ -8040,12 +8073,12 @@ task scf saddle # go for the TS 98 Torsion 7 4 5 10 53.12309 -0.01062 99 Torsion 7 4 5 15 176.10666 -0.02514 100 Torsion 7 6 3 9 -162.95107 0.00622 - 101 Torsion 8 4 7 11 -74.06237 0.00410 + 101 Torsion 8 4 7 11 -74.06238 0.00410 102 Torsion 8 4 7 17 41.44218 -0.01361 103 Torsion 8 4 2 13 14.26250 -0.04156 104 Torsion 8 4 5 10 -52.22754 0.05750 105 Torsion 8 4 5 15 70.75604 0.04298 - 106 Torsion 9 3 6 12 74.06237 -0.00410 + 106 Torsion 9 3 6 12 74.06238 -0.00410 107 Torsion 9 3 6 16 -41.44218 0.01361 108 Torsion 9 3 1 14 -14.26250 0.04156 109 Torsion 9 3 5 10 52.22754 -0.05750 @@ -8056,7 +8089,7 @@ task scf saddle # go for the TS 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 - Search mode= 1 eval=-4.7E-02 grad= 1.5E-03 step= 3.2E-02 + Search mode= 1 eval=-4.7D-02 grad= 1.5D-03 step= 3.2D-02 -------- Step 2 @@ -8072,21 +8105,21 @@ task scf saddle # go for the TS ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.45170565 -1.30528041 0.70025514 2 C 6.0000 0.45170565 -1.30528041 -0.70025514 - 3 C 6.0000 -0.44767428 -0.35719867 1.15706454 - 4 C 6.0000 -0.44767428 -0.35719867 -1.15706454 - 5 C 6.0000 -1.38077037 -0.04590829 0.00000000 - 6 C 6.0000 0.68972735 1.47188243 0.68597938 - 7 C 6.0000 0.68972735 1.47188243 -0.68597938 - 8 H 1.0000 -0.71970174 -0.21542764 -2.18224410 - 9 H 1.0000 -0.71970174 -0.21542764 2.18224410 - 10 H 1.0000 -1.81933924 0.93742172 0.00000000 + 3 C 6.0000 -0.44767428 -0.35719868 1.15706454 + 4 C 6.0000 -0.44767428 -0.35719868 -1.15706454 + 5 C 6.0000 -1.38077038 -0.04590829 0.00000000 + 6 C 6.0000 0.68972735 1.47188242 0.68597938 + 7 C 6.0000 0.68972735 1.47188242 -0.68597938 + 8 H 1.0000 -0.71970174 -0.21542765 -2.18224410 + 9 H 1.0000 -0.71970174 -0.21542765 2.18224410 + 10 H 1.0000 -1.81933924 0.93742171 0.00000000 11 H 1.0000 1.56889977 1.19374174 -1.22994814 12 H 1.0000 1.56889977 1.19374174 1.22994814 - 13 H 1.0000 1.13220676 -1.85538811 -1.31538847 - 14 H 1.0000 1.13220676 -1.85538811 1.31538847 + 13 H 1.0000 1.13220675 -1.85538812 -1.31538848 + 14 H 1.0000 1.13220675 -1.85538812 1.31538848 15 H 1.0000 -2.17268589 -0.79618552 0.00000000 - 16 H 1.0000 -0.00493515 2.08685318 1.22622359 - 17 H 1.0000 -0.00493515 2.08685318 -1.22622359 + 16 H 1.0000 -0.00493516 2.08685317 1.22622360 + 17 H 1.0000 -0.00493516 2.08685317 -1.22622360 Atomic Mass ----------- @@ -8095,13 +8128,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9237041505 + Effective nuclear repulsion energy (a.u.) 296.9237041424 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0026391557 -0.0034297771 0.0000000000 + 0.0026388644 -0.0034303126 0.0000000000 Symmetry information -------------------- @@ -8130,28 +8163,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 438.8s + Forming initial guess at 34.9s - Starting SCF solution at 438.9s + Starting SCF solution at 34.9s Final RHF results ------------------ - Total SCF energy = -269.270158602439 - One-electron energy = -951.229431672681 - Two-electron energy = 385.035568919704 - Nuclear repulsion energy = 296.923704150537 + Total SCF energy = -269.270158601972 + One-electron energy = -951.229431657112 + Two-electron energy = 385.035568912753 + Nuclear repulsion energy = 296.923704142387 - Time for solution = 8.4s + Time for solution = 0.7s NWChem Gradients Module @@ -8184,7 +8217,7 @@ task scf saddle # go for the TS Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -269.27015860 8.7E-06 0.00010 0.00002 0.00235 0.00548 460.0 +@ 2 -269.27015860 8.7D-06 0.00010 0.00002 0.00235 0.00548 36.2 ok ok @@ -8316,7 +8349,7 @@ task scf saddle # go for the TS 115 Torsion 16 6 7 17 0.00000 0.00000 Hessian eigenvalues: positive= 114 negative= 1 zero= 0 - Hessian has correct structure - following negative mode, overlap= 1.0E+00 + Hessian has correct structure - following negative mode, overlap= 1.0D+00 The mode being followed to the saddle point @@ -8447,7 +8480,7 @@ task scf saddle # go for the TS 114 Torsion 13 2 1 14 0.00000 0.00000 115 Torsion 16 6 7 17 0.00000 0.00000 - Search mode= 1 eval=-4.6E-02 grad= 1.2E-05 step= 2.6E-04 + Search mode= 1 eval=-4.6D-02 grad= 1.2D-05 step= 2.6D-04 -------- Step 3 @@ -8461,21 +8494,21 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.45183659 -1.30510526 0.70032084 - 2 C 6.0000 0.45183659 -1.30510526 -0.70032084 + 1 C 6.0000 0.45183659 -1.30510527 0.70032084 + 2 C 6.0000 0.45183659 -1.30510527 -0.70032084 3 C 6.0000 -0.44776807 -0.35717871 1.15705961 4 C 6.0000 -0.44776807 -0.35717871 -1.15705961 5 C 6.0000 -1.38084743 -0.04582287 0.00000000 - 6 C 6.0000 0.68977086 1.47179730 0.68599864 - 7 C 6.0000 0.68977086 1.47179730 -0.68599864 - 8 H 1.0000 -0.71983275 -0.21550724 -2.18226763 - 9 H 1.0000 -0.71983275 -0.21550724 2.18226763 + 6 C 6.0000 0.68977086 1.47179729 0.68599864 + 7 C 6.0000 0.68977086 1.47179729 -0.68599864 + 8 H 1.0000 -0.71983275 -0.21550725 -2.18226763 + 9 H 1.0000 -0.71983275 -0.21550725 2.18226763 10 H 1.0000 -1.81940455 0.93741680 0.00000000 - 11 H 1.0000 1.56900253 1.19362654 -1.22984663 - 12 H 1.0000 1.56900253 1.19362654 1.22984663 + 11 H 1.0000 1.56900253 1.19362653 -1.22984663 + 12 H 1.0000 1.56900253 1.19362653 1.22984663 13 H 1.0000 1.13229456 -1.85527432 -1.31537858 14 H 1.0000 1.13229456 -1.85527432 1.31537858 - 15 H 1.0000 -2.17281055 -0.79614743 0.00000000 + 15 H 1.0000 -2.17281056 -0.79614743 0.00000000 16 H 1.0000 -0.00494186 2.08676491 1.22619105 17 H 1.0000 -0.00494186 2.08676491 -1.22619105 @@ -8486,13 +8519,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9229248987 + Effective nuclear repulsion energy (a.u.) 296.9229249368 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0034354392 -0.0005443171 0.0000000000 + 0.0034351800 -0.0005449240 0.0000000000 Symmetry information -------------------- @@ -8521,28 +8554,28 @@ task scf saddle # go for the TS open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./dielsalder.movecs - output vectors = ./dielsalder.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dielsalder.movecs use symmetry = T symmetry adapt = T - Forming initial guess at 460.5s + Forming initial guess at 36.3s - Starting SCF solution at 460.6s + Starting SCF solution at 36.3s Final RHF results ------------------ - Total SCF energy = -269.270158740982 - One-electron energy = -951.228038832639 - Two-electron energy = 385.034955192944 - Nuclear repulsion energy = 296.922924898714 + Total SCF energy = -269.270158740517 + One-electron energy = -951.228038907985 + Two-electron energy = 385.034955230678 + Nuclear repulsion energy = 296.922924936790 - Time for solution = 6.3s + Time for solution = 0.5s NWChem Gradients Module @@ -8575,7 +8608,7 @@ task scf saddle # go for the TS Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -269.27015874 -1.4E-07 0.00002 0.00000 0.00016 0.00033 479.5 +@ 3 -269.27015874 -1.4D-07 0.00002 0.00000 0.00016 0.00033 37.4 ok ok ok ok @@ -8714,7 +8747,7 @@ task scf saddle # go for the TS Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -269.27015874 -1.4E-07 0.00002 0.00000 0.00016 0.00033 479.5 +@ 3 -269.27015874 -1.4D-07 0.00002 0.00000 0.00016 0.00033 37.4 ok ok ok ok @@ -8854,21 +8887,21 @@ task scf saddle # go for the TS No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 C 6.0000 0.45183659 -1.30510526 0.70032084 - 2 C 6.0000 0.45183659 -1.30510526 -0.70032084 + 1 C 6.0000 0.45183659 -1.30510527 0.70032084 + 2 C 6.0000 0.45183659 -1.30510527 -0.70032084 3 C 6.0000 -0.44776807 -0.35717871 1.15705961 4 C 6.0000 -0.44776807 -0.35717871 -1.15705961 5 C 6.0000 -1.38084743 -0.04582287 0.00000000 - 6 C 6.0000 0.68977086 1.47179730 0.68599864 - 7 C 6.0000 0.68977086 1.47179730 -0.68599864 - 8 H 1.0000 -0.71983275 -0.21550724 -2.18226763 - 9 H 1.0000 -0.71983275 -0.21550724 2.18226763 + 6 C 6.0000 0.68977086 1.47179729 0.68599864 + 7 C 6.0000 0.68977086 1.47179729 -0.68599864 + 8 H 1.0000 -0.71983275 -0.21550725 -2.18226763 + 9 H 1.0000 -0.71983275 -0.21550725 2.18226763 10 H 1.0000 -1.81940455 0.93741680 0.00000000 - 11 H 1.0000 1.56900253 1.19362654 -1.22984663 - 12 H 1.0000 1.56900253 1.19362654 1.22984663 + 11 H 1.0000 1.56900253 1.19362653 -1.22984663 + 12 H 1.0000 1.56900253 1.19362653 1.22984663 13 H 1.0000 1.13229456 -1.85527432 -1.31537858 14 H 1.0000 1.13229456 -1.85527432 1.31537858 - 15 H 1.0000 -2.17281055 -0.79614743 0.00000000 + 15 H 1.0000 -2.17281056 -0.79614743 0.00000000 16 H 1.0000 -0.00494186 2.08676491 1.22619105 17 H 1.0000 -0.00494186 2.08676491 -1.22619105 @@ -8879,13 +8912,13 @@ task scf saddle # go for the TS H 1.007825 - Effective nuclear repulsion energy (a.u.) 296.9229248987 + Effective nuclear repulsion energy (a.u.) 296.9229249368 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0034354392 -0.0005443171 0.0000000000 + 0.0034351800 -0.0005449240 0.0000000000 Symmetry information -------------------- @@ -8944,14 +8977,14 @@ task scf saddle # go for the TS 27 Bend 2 4 5 106.75479 0.07230 28 Bend 2 4 8 124.88611 0.07866 29 Bend 3 6 7 102.33661 0.00444 - 30 Bend 3 6 12 95.71873 -0.21636 + 30 Bend 3 6 12 95.71873 -0.21635 31 Bend 3 6 16 91.93765 -0.27797 32 Bend 3 1 14 125.16329 0.02759 - 33 Bend 3 5 4 99.26198 0.03511 + 33 Bend 3 5 4 99.26198 0.03512 34 Bend 3 5 10 115.94543 0.03275 35 Bend 3 5 15 107.75887 -0.04966 36 Bend 4 7 6 102.33661 0.00444 - 37 Bend 4 7 11 95.71873 -0.21636 + 37 Bend 4 7 11 95.71873 -0.21635 38 Bend 4 7 17 91.93765 -0.27797 39 Bend 4 2 13 125.16329 0.02759 40 Bend 4 5 10 115.94543 0.03275 @@ -8977,7 +9010,7 @@ task scf saddle # go for the TS 60 Torsion 1 3 6 16 -170.70707 0.02914 61 Torsion 1 3 5 4 -27.61431 0.25560 62 Torsion 1 3 5 10 -152.52691 0.17278 - 63 Torsion 1 3 5 15 84.51712 0.20055 + 63 Torsion 1 3 5 15 84.51712 0.20056 64 Torsion 2 1 3 6 -73.33130 -0.01924 65 Torsion 2 1 3 5 18.54392 -0.17147 66 Torsion 2 1 3 9 173.47048 0.22046 @@ -8986,7 +9019,7 @@ task scf saddle # go for the TS 69 Torsion 2 4 7 17 170.70707 -0.02914 70 Torsion 2 4 5 3 27.61431 -0.25560 71 Torsion 2 4 5 10 152.52691 -0.17278 - 72 Torsion 2 4 5 15 -84.51712 -0.20055 + 72 Torsion 2 4 5 15 -84.51712 -0.20056 73 Torsion 3 6 7 4 0.00000 0.00000 74 Torsion 3 6 7 11 -104.32341 0.23506 75 Torsion 3 6 7 17 99.63591 -0.30479 @@ -9094,13 +9127,7 @@ task scf saddle # go for the TS - Task times cpu: 76.3s wall: 77.9s - - - NWChem Input Module - ------------------- - - + Task times cpu: 4.6s wall: 4.9s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -9111,11 +9138,11 @@ task scf saddle # go for the TS ------------------------------ create destroy get put acc scatter gather read&inc -calls: 8126 8126 5.13e+05 1.95e+05 2.82e+05 17 0 0 -bytes total: 4.14e+08 2.02e+08 1.63e+08 3.54e+03 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 780552 bytes - +calls: 8822 8822 1.76e+05 2.58e+04 1.06e+05 0 0 3.38e+04 +number of processes/call 1.19e+00 1.46e+00 1.06e+00 0.00e+00 0.00e+00 +bytes total: 2.54e+08 8.99e+07 6.75e+07 0.00e+00 0.00e+00 2.71e+05 +bytes remote: 1.16e+08 2.60e+07 4.06e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 286880 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -9124,58 +9151,47 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 34 29 + maximum number of blocks 20 29 current total bytes 0 0 - maximum total bytes 66347340 31464540 - maximum total K-bytes 66348 31465 - maximum total M-bytes 67 32 + maximum total bytes 16807368 22511208 + maximum total K-bytes 16808 22512 + maximum total M-bytes 17 23 + + + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.0.1" (2001), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - R. J. Harrison, J. A. Nichols, T. P. Straatsma, M. Dupuis, E. J. Bylaska, - G. I. Fann, T. L. Windus, E. Apra, J. Anchell, D. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, B. de Jong, M. Deegan, K. Dyall, D. Elwood, - H. Fruchtl, E. Glendenning, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, - R. Kendall, R. Kobayashi, R, Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - J. Nieplocha, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, - J. van Lenthe, K. Wolinski, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.0.1" (2001), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - REFERENCES - ---------- - - Where appropriate, please cite the following reference(s) - when publishing results obtained with NWChem: - - - 1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison, - R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, - H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha, - "Parallel Computational Chemistry Made Easier: The Development of NWChem," - Int. J. Quantum Chem. Symposium 29, 475-483 (1995). - - - - Total times cpu: 461.6s wall: 479.6s + Total times cpu: 34.9s wall: 37.4s diff --git a/QA/tests/disp_dimer_ch4/disp_dimer_ch4.nw b/QA/tests/disp_dimer_ch4/disp_dimer_ch4.nw index 0bd86384c3..ebd88b395a 100644 --- a/QA/tests/disp_dimer_ch4/disp_dimer_ch4.nw +++ b/QA/tests/disp_dimer_ch4/disp_dimer_ch4.nw @@ -1,3 +1,4 @@ +echo # calculation for methane dimer Grimme JCC 2004 # with BLYP/TZVP2P diff --git a/QA/tests/dntmc_h2o_nh3/dntmc_h2o_nh3.nw b/QA/tests/dntmc_h2o_nh3/dntmc_h2o_nh3.nw index f2f15eea20..4478115b7a 100644 --- a/QA/tests/dntmc_h2o_nh3/dntmc_h2o_nh3.nw +++ b/QA/tests/dntmc_h2o_nh3/dntmc_h2o_nh3.nw @@ -1,3 +1,4 @@ +echo start MEMORY 1000 mb diff --git a/QA/tests/dplot/dplot.out b/QA/tests/dplot/dplot.out index 4f0e4beb3c..4c37f062d8 100644 --- a/QA/tests/dplot/dplot.out +++ b/QA/tests/dplot/dplot.out @@ -41,6 +41,7 @@ pspw simulation_cell ngrid 16 16 16 boundary_conditions aperiodic + SC 20.0 end end set nwpw:minimizer 2 @@ -52,7 +53,7 @@ pspw orbital 1 orb1.cube end end -task pspw dplot +task pspw pspw_dplot ================================================================================ @@ -60,7 +61,7 @@ task pspw dplot - Northwest Computational Chemistry Package (NWChem) 4.0 + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ @@ -68,78 +69,43 @@ task pspw dplot Pacific Northwest National Laboratory Richland, WA 99352 - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = wv02696.emsl.pnl.gov - program = nwchem - date = Tue Jan 29 00:12:07 2002 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:27:47 2010 - compiled = Mon Jan 28 23:33:52 PST 2002 - source = /home/bylaska/nwchem/nwchem + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = dplot.nw prefix = dplot. - data base = ./dplot.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dplot.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -147,19 +113,19 @@ task pspw dplot Memory information ------------------ - heap = 8847354 doubles = 67.5 Mbytes - stack = 2949107 doubles = 22.5 Mbytes - global = 11796484 doubles = 90.0 Mbytes (within heap+stack) - total = 11796461 doubles = 90.0 Mbytes - verify = yes - hardfail = no + heap = 2949121 doubles = 22.5 Mbytes + stack = 2949121 doubles = 22.5 Mbytes + global = 5898240 doubles = 45.0 Mbytes (distinct from heap & stack) + total = 11796482 doubles = 90.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - 0 permanent = . - 0 scratch = . + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir @@ -168,9 +134,8 @@ task pspw dplot ------------------- - dplot testing - ------------- - + dplot testing + ------------- Geometry "geometry" -> "" @@ -196,6 +161,16 @@ task pspw dplot ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 + + XYZ format geometry + ------------------- + 1 + geometry + Be 0.00000000 0.00000000 0.00000000 + + library name resolved from: .nwchemrc + library file name is: + Basis "ao basis" -> "" (cartesian) ----- Be (Beryllium) @@ -248,7 +223,7 @@ task pspw dplot charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./ttt.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ttt.movecs use symmetry = F symmetry adapt = F @@ -261,7 +236,7 @@ task pspw dplot - Forming initial guess at 0.5s + Forming initial guess at 0.0s Superposition of Atomic Density Guess @@ -279,7 +254,7 @@ task pspw dplot LUMO = 0.082435 - Starting SCF solution at 0.8s + Starting SCF solution at 0.1s @@ -287,35 +262,38 @@ task pspw dplot Quadratically convergent ROHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- - #quartets = 2.310E+02 #integrals = 1.797E+03 #direct = 0.0% #cached =100.0% + #quartets = 2.310D+02 #integrals = 1.797D+03 #direct = 0.0% #cached =100.0% - Integral file = ./dplot.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dplot.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 4029 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -14.5669422195 7.37E-03 6.58E-03 0.9 - 2 -14.5669443615 1.67E-06 1.63E-06 0.9 + 1 -14.5669422195 7.37D-03 6.58D-03 0.1 + 2 -14.5669443615 1.67D-06 1.63D-06 0.1 Final RHF results ------------------ - Total SCF energy = -14.566944361468 - One-electron energy = -19.111901513005 - Two-electron energy = 4.544957151538 + Total SCF energy = -14.566944361467 + One-electron energy = -19.111901513009 + Two-electron energy = 4.544957151542 Nuclear repulsion energy = 0.000000000000 - Time for solution = 0.3s + Time for solution = 0.0s Final eigenvalues @@ -338,77 +316,79 @@ task pspw dplot ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 2 Occ=2.000000E+00 E=-3.015381E-01 - MO Center= -1.8E-16, -7.5E-18, 1.5E-16, r^2= 2.1E+00 + Vector 2 Occ=2.000000D+00 E=-3.015381D-01 + MO Center= 9.6D-17, -1.5D-17, 3.2D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.764064 1 Be s 2 0.252065 1 Be s 1 -0.220957 1 Be s - Vector 3 Occ=0.000000E+00 E= 8.224090E-02 - MO Center= -5.7E-17, 4.3E-18, 1.6E-17, r^2= 3.4E+00 + Vector 3 Occ=0.000000D+00 E= 8.224090D-02 + MO Center= -2.9D-17, 6.5D-17, 1.6D-18, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.795611 1 Be py 4 0.262747 1 Be py + 8 0.580872 1 Be py 9 -0.400132 1 Be pz + 7 -0.383703 1 Be px 4 0.191831 1 Be py - Vector 4 Occ=0.000000E+00 E= 8.224090E-02 - MO Center= 2.8E-16, 1.3E-17, 7.8E-17, r^2= 3.4E+00 + Vector 4 Occ=0.000000D+00 E= 8.224090D-02 + MO Center= -1.9D-16, -2.1D-16, -1.8D-17, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.793585 1 Be px 3 0.262078 1 Be px + 7 0.609982 1 Be px 8 0.501986 1 Be py + 3 0.201444 1 Be px 4 0.165779 1 Be py - Vector 5 Occ=0.000000E+00 E= 8.224090E-02 - MO Center= 9.1E-17, 4.0E-17, -2.4E-16, r^2= 3.4E+00 + Vector 5 Occ=0.000000D+00 E= 8.224090D-02 + MO Center= 9.6D-17, -1.0D-16, -2.7D-16, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.792024 1 Be pz 5 0.261563 1 Be pz + 9 0.681148 1 Be pz 7 -0.354174 1 Be px + 8 0.235253 1 Be py 5 0.224947 1 Be pz - Vector 6 Occ=0.000000E+00 E= 4.389411E-01 - MO Center= 1.3E-15, -3.5E-16, -1.8E-15, r^2= 3.8E+00 + Vector 6 Occ=0.000000D+00 E= 4.389411D-01 + MO Center= -1.5D-15, 1.5D-16, -9.4D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 2.135894 1 Be s 6 -1.906160 1 Be s - Vector 7 Occ=0.000000E+00 E= 4.643612E-01 - MO Center= -2.4E-16, 3.9E-17, 1.8E-15, r^2= 3.0E+00 + Vector 7 Occ=0.000000D+00 E= 4.643612D-01 + MO Center= 8.8D-17, -2.2D-16, -1.0D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.309959 1 Be pz 9 -1.072186 1 Be pz + 4 1.313575 1 Be py 8 -1.075145 1 Be py - Vector 8 Occ=0.000000E+00 E= 4.643612E-01 - MO Center= 9.3E-17, 4.7E-18, 9.8E-17, r^2= 3.0E+00 + Vector 8 Occ=0.000000D+00 E= 4.643612D-01 + MO Center= -5.5D-17, 4.4D-17, 5.1D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.283848 1 Be py 8 -1.050814 1 Be py - 3 0.303067 1 Be px 7 -0.248057 1 Be px + 5 1.272254 1 Be pz 9 -1.041324 1 Be pz + 3 -0.338725 1 Be px 7 0.277242 1 Be px - Vector 9 Occ=0.000000E+00 E= 4.643612E-01 - MO Center= -1.1E-15, 3.6E-16, -1.6E-16, r^2= 3.0E+00 + Vector 9 Occ=0.000000D+00 E= 4.643612D-01 + MO Center= 1.4D-15, -8.8D-17, 3.2D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.275328 1 Be px 7 -1.043840 1 Be px - 4 -0.299498 1 Be py 8 0.245135 1 Be py - 5 0.155313 1 Be pz + 3 1.270443 1 Be px 7 -1.039842 1 Be px + 5 0.344048 1 Be pz 9 -0.281599 1 Be pz - Vector 10 Occ=0.000000E+00 E= 1.068860E+00 - MO Center= -2.8E-17, -8.7E-17, 8.2E-18, r^2= 1.2E+00 + Vector 10 Occ=0.000000D+00 E= 1.068860D+00 + MO Center= -1.9D-17, 4.0D-16, -1.5D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.957145 1 Be dyy 15 -0.729381 1 Be dzz - 10 -0.227764 1 Be dxx + 11 1.459023 1 Be dxy 14 0.928851 1 Be dyz - Vector 11 Occ=0.000000E+00 E= 1.068860E+00 - MO Center= -1.4E-16, 2.6E-17, 2.5E-17, r^2= 1.2E+00 + Vector 11 Occ=0.000000D+00 E= 1.068860D+00 + MO Center= -3.9D-17, 1.6D-16, 3.2D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.973716 1 Be dxx 15 -0.684108 1 Be dzz - 13 -0.289608 1 Be dyy + 14 1.436665 1 Be dyz 11 -0.930143 1 Be dxy + 12 -0.211795 1 Be dxz - Vector 12 Occ=0.000000E+00 E= 1.068860E+00 - MO Center= 1.2E-16, 3.7E-17, -1.1E-16, r^2= 1.2E+00 + Vector 12 Occ=0.000000D+00 E= 1.068860D+00 + MO Center= -2.9D-16, -2.0D-16, 3.2D-17, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.635368 1 Be dxz 14 0.568202 1 Be dyz + 12 1.686330 1 Be dxz 14 0.196345 1 Be dyz + 13 0.176376 1 Be dyy 15 -0.158253 1 Be dzz center of mass @@ -447,10 +427,10 @@ task pspw dplot 2 0 0 2 -5.254088 0.000000 0.000000 - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values - Task times cpu: 0.9s wall: 1.0s + Task times cpu: 0.1s wall: 0.1s NWChem Input Module @@ -466,7 +446,7 @@ X -5.66918 5.66918 10 Y -5.66918 5.66918 10 Z -5.66918 5.66918 10 - Total number of grid points = 1331 + Total number of grid points = 1331 1-st set of MOs : ttt.movecs Output is written to : lumo.cube @@ -475,13 +455,11 @@ Z -5.66918 5.66918 10 Spin : TOTAL The density is computed using all orbitals The density is computed on the specified grid - - Read molecular orbitals from ttt.movecs - + max element 33.4084554022157 Aproximate Charge = 0.00 - Task times cpu: 0.1s wall: 0.1s + Task times cpu: 0.0s wall: 0.0s NWChem Input Module @@ -492,181 +470,191 @@ Z -5.66918 5.66918 10 * * * NWPW PSPW Calculation * * * - * [ (Grassman manifold implementation) ] * + * [ (Grassman/Stiefel manifold implementation) ] * * * * [ NorthWest Chemistry implementation ] * * * - * version #5.00 06/01/00 * + * version #5.10 06/12/02 * * * * This code was developed by Eric J. Bylaska, * * and was based upon algorithms and code * * developed by the group of Prof. John H. Weare * * * **************************************************** - >>> JOB STARTED AT Tue Jan 29 00:12:08 2002 <<< + >>> JOB STARTED AT Mon Oct 25 15:27:47 2010 <<< ================ input data ======================== - library name resolved from: compiled reference - library file name is: - - Generating 1d pseudopotential for Be - Creating datafile for Kleinman-Bylander input: ./Be.psp - + Appending pseudopotentials: s thru p - + Appending pseudowavefunctions: s thru p + library name resolved from: .nwchemrc + NWCHEM_NWPW_LIBRARY set to: + Generating 1d pseudopotential for Be - Generated formatted_filename: ./Be.vpp + Generated formatted_filename: /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/Be.vpp + random planewave guess, initial psi:dplot.movecs + - spin, nalpha, nbeta: 1 1 0 + input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dplot.movecs + Warning - Gram-Schmidt being performed on psi: 1.00000000000000 0.876612861312376 1.00000000000000 0.123387138687624 - Generated formatted atomic orbitals, filename: ./Be.aorb - - lcao guess, initial psi:dplot.movecs - - spin, nalpha, nbeta: 1 1 0 - - number of processors used: 1 + number of processors used: 4 + processor grid : 4 x 1 + parallel mapping : hilbert + parallel mapping : balanced options: - boundary conditions = aperiodic (version4) + boundary conditions = aperiodic (version4) electron spin = restricted - exchange-correlation = Vosko et al parameterization + exchange-correlation = LDA (Vosko et al) parameterization elements involved in the cluster: - 1: Be core charge: 2.0 lmax=1 - highest angular component : 1 - local potential used : 1 - number of non-local projections: 1 + 1: Be core charge: 2.0000 lmax= 1 + comment : Hamann pseudopotential + pseudpotential type : 0 + highest angular component : 1 + local potential used : 1 + number of non-local projections: 1 aperiodic cutoff radius : 1.000 cutoff = 1.219 1.219 - total charge: 0 + + total charge: 0.000 atomic composition: - Be: 1 + Be : 1 - position of ions (au): - 1 Be ( 0.00000 0.00000 0.00000 ) - atomic mass= 9.012 - G.C. ( 0.00000 0.00000 0.00000 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - - number of active electrons: spin up= 1 spin down= 1 (fourier space) + number of electrons: spin up= 1 ( 1 per task) down= 1 ( 1 per task) (fourier space) + number of orbitals : spin up= 1 ( 1 per task) down= 1 ( 1 per task) (fourier space) supercell: + cell_name: cell_default lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > a3=< 0.000 0.000 20.000 > reciprocal: b1=< 0.314 0.000 0.000 > b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > - volume : 8000.0 - density cutoff= 3.158 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 3.158 fft= 16x 16x 16( 1052 waves 1052 per task) + lattice: a= 20.000 b= 20.000 c= 20.000 + alpha= 90.000 beta= 90.000 gamma= 90.000 + omega= 8000.0 + + density cutoff= 3.158 fft= 16x 16x 16( 1052 waves 263 per task) + wavefnc cutoff= 3.158 fft= 16x 16x 16( 1052 waves 263 per task) technical parameters: time step= 5.80 ficticious mass= 400000.0 - tolerance=.100E-06 (energy) 0.100E-06 (density) 0.100E-03 (ion) + tolerance=.100E-06 (energy) 0.100E-06 (density) + maximum iterations = 1000 ( 10 inner 100 outer ) -====================== -= energy calculation = -====================== +== Energy Calculation == - ================ lmbfgs iteration ================== - >>> ITERATION STARTED AT Tue Jan 29 00:12:23 2002 <<< - - 5 steepest descent iterations performed - 10 -0.9863051415E+00 -0.11617E-07 0.77429E-05 - 20 -0.9863051450E+00 -0.35017E-08 0.59255E-11 - *** tolerance ok. iteration terminated. - >>> ITERATION ENDED AT Tue Jan 29 00:12:27 2002 <<< + ============ Grassmann lmbfgs iteration ============ + >>> ITERATION STARTED AT Mon Oct 25 15:27:47 2010 <<< + iter. Energy DeltaE DeltaRho + ------------------------------------------------------ + - 15 steepest descent iterations performed + 10 -0.9856016823E+00 -0.17848E-02 0.20320E-01 + - 10 steepest descent iterations performed + 20 -0.9863050853E+00 -0.92479E-07 0.16972E-05 + 30 -0.9863051065E+00 -0.21172E-07 0.36062E-10 + *** tolerance ok. iteration terminated + >>> ITERATION ENDED AT Mon Oct 25 15:27:47 2010 <<< - ============= summary of results ================= +== Summary Of Results == number of electrons: spin up= 1.00000 down= 1.00000 (real space) - total energy : -0.9863051450E+00 ( -0.98631E+00/ion) - total orbital energy: -0.4095508293E+00 ( -0.40955E+00/electron) - hartree energy : 0.6867468817E+00 ( 0.68675E+00/electron) - exc-corr energy : -0.3649301418E+00 ( -0.36493E+00/electron) + total energy : -0.9863051065E+00 ( -0.98631E+00/ion) + total orbital energy: -0.4095673428E+00 ( -0.40957E+00/electron) + hartree energy : 0.6867272199E+00 ( 0.68673E+00/electron) + exc-corr energy : -0.3649199605E+00 ( -0.36492E+00/electron) ion-ion energy : 0.0000000000E+00 ( 0.00000E+00/ion) - K.S. kinetic energy : 0.2898185986E+00 ( 0.28982E+00/electron) - K.S. V_l energy : -0.1905289045E+01 ( -0.19053E+01/electron) - K.S. V_nl energy : 0.3073485616E+00 ( 0.30735E+00/electron) - K.S. V_Hart energy : 0.1373493763E+01 ( 0.13735E+01/electron) - K.S. V_xc energy : -0.4749227078E+00 ( -0.47492E+00/electron) - Virial Coefficient : -0.2413128182E+01 + kinetic (planewave) : 0.2898001077E+00 ( 0.28980E+00/electron) + V_local (planewave) : -0.1905252387E+01 ( -0.19053E+01/electron) + V_nl (planewave) : 0.3073399133E+00 ( 0.30734E+00/electron) + V_Coul (planewave) : 0.1373454440E+01 ( 0.13735E+01/electron) + V_xc. (planewave) : -0.4749094167E+00 ( -0.47491E+00/electron) + Virial Coefficient : -0.2413275330E+01 orbital energies: - -0.2047754E+00 ( -5.572eV) + -0.2047837E+00 ( -5.572eV) - Total PSPW energy : -0.9863051450E+00 + Total PSPW energy : -0.9863051065E+00 === Spin Contamination === - = 0. - = 0. + = 0.00000000000000 + = 0.00000000000000 == Center of Charge == -spin up ( -0.0004, -0.0004, -0.0004 ) -spin down ( -0.0004, -0.0004, -0.0004 ) - total ( -0.0004, -0.0004, -0.0004 ) +spin up ( 0.0000, 0.0000, 0.0000 ) +spin down ( 0.0000, 0.0000, 0.0000 ) + total ( 0.0000, 0.0000, 0.0000 ) ionic ( 0.0000, 0.0000, 0.0000 ) +crystal ( 0.0000, 0.0000, 0.0000 ) -== Molecular Dipole == +== Crystal Dipole == -mu = ( 0.0009, 0.0009, 0.0009 ) au -|mu| = 0.0016 au, 0.0040 Debye +mu = ( -0.0001, 0.0000, -0.0001 ) au +|mu| = 0.0001 au, 0.0003 Debye -======================== -= Gradient calculation = -======================== +== Molecular Dipole wrt Center of Mass == + +mu = ( -0.0001, 0.0000, -0.0001 ) au +|mu| = 0.0001 au, 0.0003 Debye + + output psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dplot.movecs -Translation force removed: ( 0.00000 0.00000 0.00000) +== Timing == + +cputime in seconds + prologue : 0.341575E+00 + main loop : 0.222914E+00 + epilogue : 0.326800E-02 + total : 0.567757E+00 + cputime/step: 0.301235E-02 ( 74 evalulations, 21 linesearches) - ============= Ion Gradients ================= - Ion Positions: - 1 Be ( 0.00000 0.00000 0.00000 ) - Ion Forces: - 1 Be ( 0.00000 0.00000 0.00000 ) - C.O.M. ( 0.00000 0.00000 0.00000 ) - =============================================== - |F|= 0.0000000000E+00 +Time spent doing total step + FFTs : 0.103489E+00 0.139850E-02 + dot products : 0.391559E-02 0.529134E-04 + geodesic : 0.300598E-01 0.406213E-03 + ffm_dgemm : 0.128561E-02 0.173731E-04 + fmf_dgemm : 0.112568E-01 0.152119E-03 + m_diagonalize : 0.524980E-03 0.709432E-05 + - m_tredq : 0.000000E+00 0.000000E+00 + - m_getdiags : 0.000000E+00 0.000000E+00 + - m_tqliq : 0.000000E+00 0.000000E+00 + - m_eigsrt : 0.000000E+00 0.000000E+00 + exchange correlation : 0.286160E-01 0.386702E-03 + local pseudopotentials : 0.450850E-03 0.609256E-05 + non-local pseudopotentials : 0.777411E-02 0.105056E-03 + hartree potentials : 0.000000E+00 0.000000E+00 + ion-ion interaction : 0.000000E+00 0.000000E+00 + structure factors : 0.175714E-03 0.237452E-05 + phase factors : 0.905991E-05 0.122431E-06 + masking and packing : 0.145559E-01 0.196702E-03 + queue fft : 0.121029E-01 0.163553E-03 + queue fft (serial) : 0.408852E-02 0.552503E-04 + queue fft (message passing): 0.760580E-02 0.102781E-03 + HFX potential : 0.000000E+00 0.000000E+00 + qmmm LJ : 0.000000E+00 0.000000E+00 + qmmm residual Q : 0.000000E+00 0.000000E+00 + >>> JOB COMPLETED AT Mon Oct 25 15:27:47 2010 <<< - - ----------------- - cputime in seconds - prologue : 14.717444 - main loop : 3.776844 - epilogue : 0.015302 - total : 18.50959 - cputime/step: 0.121833677 ( 31 evalulations, 11 line searches) - - ------------------------------- - Time spent doing: - FFTs : 3.414202 0.110135548 - dot products : 0.022064 0.000711741935 - geodesic : 0. 0. - exchange correlation : 0.6339 0.0204483871 - local pseudopotentials : 0.01025 0.000330645161 - non-local pseudopotentials : 0.143702 0.00463554839 - hartree potentials : 0. 0. - structure factors : 0.048894 0.00157722581 - masking and packing : 0.187812 0.00605845161 - - >>> JOB COMPLETED AT Tue Jan 29 00:12:27 2002 <<< - - Task times cpu: 18.3s wall: 18.5s + Task times cpu: 0.6s wall: 0.6s NWChem Input Module @@ -686,18 +674,26 @@ Translation force removed: ( 0.00000 0.00000 0.00000) * * **************************************************** - >>> JOB STARTED AT Tue Jan 29 00:12:27 2002 <<< + >>> JOB STARTED AT Mon Oct 25 15:27:47 2010 <<< ============ PSPW DPLOT input data ================= - number of processors used: 1 + input psi filename:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/dplot.movecs + + number of processors used: 4 + parallel mapping : hilbert + parallel mapping : balanced options: boundary conditions = aperiodic (version4) number of electrons: spin up= 1 spin down= 1 ( fourier space) + ncell = 0 0 0 + position tolerance = 0.100000E-02 + origin=< 0.000 0.000 0.000 > + supercell: lattice: a1=< 20.000 0.000 0.000 > a2=< 0.000 20.000 0.000 > @@ -706,26 +702,20 @@ Translation force removed: ( 0.00000 0.00000 0.00000) b2=< 0.000 0.314 0.000 > b3=< 0.000 0.000 0.314 > volume : 8000.0 - density cutoff= 3.158 fft= 16x 16x 16( 1052 waves 1052 per task) - wavefnc cutoff= 3.158 fft= 16x 16x 16( 1052 waves 1052 per task) + density cutoff= 3.158 fft= 16x 16x 16( 1052 waves 263 per task) + wavefnc cutoff= 3.158 fft= 16x 16x 16( 1052 waves 263 per task) writing total density to filename: total.cube - writing orbital 1 to filename: orb1.cube + writing orbital 1 to filename: orb1.cube ----------------- cputime in seconds - total : 0.300278 - - >>> JOB COMPLETED AT Tue Jan 29 00:12:27 2002 <<< - - Task times cpu: 0.3s wall: 0.3s - - - NWChem Input Module - ------------------- + total : 3.755497932434082E-002 + >>> JOB COMPLETED AT Mon Oct 25 15:27:47 2010 <<< + Task times cpu: 0.0s wall: 0.0s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -736,11 +726,11 @@ Translation force removed: ( 0.00000 0.00000 0.00000) ------------------------------ create destroy get put acc scatter gather read&inc -calls: 91 91 652 490 176 0 0 0 -bytes total: 2.39e+05 1.09e+05 7.76e+04 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 23400 bytes - +calls: 92 92 375 196 123 0 0 9 +number of processes/call 1.11e+00 1.18e+00 1.10e+00 0.00e+00 0.00e+00 +bytes total: 1.93e+05 6.66e+04 1.63e+04 0.00e+00 0.00e+00 7.20e+01 +bytes remote: 9.47e+03 6.46e+03 6.08e+02 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 20280 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -749,58 +739,50 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 96 29 + maximum number of blocks 261 24 current total bytes 0 0 - maximum total bytes 1395516 14487388 - maximum total K-bytes 1396 14488 - maximum total M-bytes 2 15 + maximum total bytes 1219024 22509192 + maximum total K-bytes 1220 22510 + maximum total M-bytes 2 23 + Format used : Gaussian9x Cube + Format used : Gaussian9x Cube + + + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.0.1" (2001), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - R. J. Harrison, J. A. Nichols, T. P. Straatsma, M. Dupuis, E. J. Bylaska, - G. I. Fann, T. L. Windus, E. Apra, J. Anchell, D. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, B. de Jong, M. Deegan, K. Dyall, D. Elwood, - H. Fruchtl, E. Glendenning, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, - R. Kendall, R. Kobayashi, R, Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - J. Nieplocha, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, - J. van Lenthe, K. Wolinski, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.0.1" (2001), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - REFERENCES - ---------- - - Where appropriate, please cite the following reference(s) - when publishing results obtained with NWChem: - - - 1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison, - R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, - H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha, - "Parallel Computational Chemistry Made Easier: The Development of NWChem," - Int. J. Quantum Chem. Symposium 29, 475-483 (1995). - - - - Total times cpu: 19.7s wall: 20.1s + Total times cpu: 0.7s wall: 0.8s + Format used : Gaussian9x Cube diff --git a/QA/tests/esp/esp.out b/QA/tests/esp/esp.out index 3929ebbf8e..43616f4004 100644 --- a/QA/tests/esp/esp.out +++ b/QA/tests/esp/esp.out @@ -1,5 +1,5 @@ argument 1 = esp.nw - + ============================== echo of input deck ============================== @@ -50,89 +50,53 @@ task esp - - - Northwest Computational Chemistry Package (NWChem) 5.0 + + + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, - 1999, 2000, 2001, 2002, 2003, 2004, 2005, 2006 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = h5 - program = /home/d3p307/nwchem/bin/LINUX64/nwchem - date = Wed Aug 9 09:46:12 2006 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:27:39 2010 - compiled = Wed Aug 9 09:44:29 PDT 2006 - source = /home/d3p307/nwchem + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = esp.nw prefix = esp. - data base = ./esp.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/esp.db status = startup - nproc = 2 + nproc = 4 time left = -1s @@ -140,27 +104,27 @@ task esp Memory information ------------------ - heap = 13107201 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428802 doubles = 400.0 Mbytes - verify = yes - hardfail = no + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -169,13 +133,13 @@ task esp ------ auto-z ------ - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.13469819 0.01135064 -0.79334376 @@ -187,14 +151,14 @@ task esp 7 H 1.0000 -0.85621877 1.89747777 0.02345031 8 S 16.0000 0.12398459 -0.78224976 0.80829573 9 H 1.0000 0.02540731 -2.02583360 0.34584145 - + Atomic Mass ----------- - + C 12.000000 H 1.007825 S 31.972070 - + Effective nuclear repulsion energy (a.u.) 107.6002871063 @@ -203,14 +167,14 @@ task esp X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.08924 @@ -246,8 +210,8 @@ task esp 31 Torsion 5 1 8 9 -179.94498 32 Torsion 6 5 1 8 60.11552 33 Torsion 7 5 1 8 -60.07668 - - + + XYZ format geometry ------------------- 9 @@ -261,7 +225,7 @@ task esp H -0.85621877 1.89747777 0.02345031 S 0.12398459 -0.78224976 0.80829573 H 0.02540731 -2.02583360 0.34584145 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -305,6 +269,9 @@ task esp + library name resolved from: .nwchemrc + library file name is: + Basis "ao basis" -> "" (cartesian) ----- H (Hydrogen) @@ -314,9 +281,9 @@ task esp 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + C (Carbon) ---------- Exponent Coefficients @@ -327,21 +294,21 @@ task esp 1 S 2.92101550E+01 0.232184 1 S 9.28666300E+00 0.467941 1 S 3.16392700E+00 0.362312 - + 2 S 7.86827240E+00 -0.119332 2 S 1.88128850E+00 -0.160854 2 S 5.44249300E-01 1.143456 - + 3 P 7.86827240E+00 0.068999 3 P 1.88128850E+00 0.316424 3 P 5.44249300E-01 0.744308 - + 4 S 1.68714400E-01 1.000000 - + 5 P 1.68714400E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + S (Sulphur) ----------- Exponent Coefficients @@ -352,35 +319,35 @@ task esp 1 S 2.12711000E+02 0.238487 1 S 6.79896000E+01 0.483307 1 S 2.30515000E+01 0.338074 - + 2 S 4.23735000E+02 -0.002377 2 S 1.00710000E+02 -0.031693 2 S 3.21599000E+01 -0.113317 2 S 1.18079000E+01 0.056090 2 S 4.63110000E+00 0.592255 2 S 1.87025000E+00 0.455006 - + 3 P 4.23735000E+02 0.004061 3 P 1.00710000E+02 0.030681 3 P 3.21599000E+01 0.130452 3 P 1.18079000E+01 0.327205 3 P 4.63110000E+00 0.452851 3 P 1.87025000E+00 0.256042 - + 4 S 2.61584000E+00 -0.250374 4 S 9.22167000E-01 0.066957 4 S 3.41287000E-01 1.054510 - + 5 P 2.61584000E+00 -0.014511 5 P 9.22167000E-01 0.310263 5 P 3.41287000E-01 0.754483 - + 6 S 1.17167000E-01 1.000000 - + 7 P 1.17167000E-01 1.000000 - + 8 D 6.50000000E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -394,8 +361,8 @@ task esp NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 61 @@ -405,7 +372,7 @@ task esp charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./esp.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/esp.movecs use symmetry = F symmetry adapt = F @@ -422,12 +389,12 @@ task esp Forming initial guess at 0.1s - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -475.76558448 - + Non-variational initial energy ------------------------------ @@ -436,9 +403,9 @@ task esp 2-e energy = 281.689142 HOMO = -0.279370 LUMO = 0.069197 - - Starting SCF solution at 0.6s + + Starting SCF solution at 0.3s @@ -446,40 +413,40 @@ task esp Quadratically convergent ROHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- - Integral file = ./esp.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/esp.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 30 Max. records in file = 186822 + Max. records in memory = 16 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.326D+05 #integrals = 1.786D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 0 moved= 0 time= 0.0 +File balance: exchanges= 4 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -476.6977387392 6.18D-01 1.41D-01 1.2 - 2 -476.7316198979 1.96D-01 4.48D-02 1.3 - 3 -476.7348940111 1.11D-02 3.29D-03 1.4 - 4 -476.7349087672 7.80D-05 2.09D-05 1.6 + 1 -476.6977387392 6.18D-01 1.41D-01 0.6 + 2 -476.7316198979 1.96D-01 4.48D-02 0.6 + 3 -476.7348940111 1.11D-02 3.29D-03 0.7 + 4 -476.7349087672 7.80D-05 2.09D-05 0.8 Final RHF results ------------------ - Total SCF energy = -476.734908767212 - One-electron energy = -869.242531172131 - Two-electron energy = 284.907335298666 + Total SCF energy = -476.734908767213 + One-electron energy = -869.242531172190 + Two-electron energy = 284.907335298725 Nuclear repulsion energy = 107.600287106252 - Time for solution = 1.1s + Time for solution = 0.6s Final eigenvalues @@ -513,10 +480,10 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 0.3701 26 0.5314 27 0.5472 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 8 Occ=2.000000D+00 E=-1.072123D+00 MO Center= -6.4D-02, 1.7D-01, -3.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -524,7 +491,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 46 0.317634 8 S s 2 0.265880 1 C s 6 0.247719 1 C s 23 0.192903 5 C s 27 0.168104 5 C s 42 -0.167650 8 S s - + Vector 9 Occ=2.000000D+00 E=-9.478366D-01 MO Center= -5.9D-03, 2.6D-01, -6.2D-02, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -532,7 +499,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 46 0.449730 8 S s 27 -0.260126 5 C s 23 -0.254885 5 C s 42 -0.230276 8 S s 50 0.186893 8 S s - + Vector 10 Occ=2.000000D+00 E=-8.192700D-01 MO Center= -8.4D-02, 1.9D-01, -5.1D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -540,7 +507,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 6 0.302272 1 C s 46 -0.302096 8 S s 2 0.241461 1 C s 27 -0.198309 5 C s 50 -0.167668 8 S s 23 -0.160534 5 C s - + Vector 11 Occ=2.000000D+00 E=-6.293042D-01 MO Center= -1.2D-01, 5.4D-01, -7.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -548,7 +515,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 3 0.338527 1 C px 24 0.265725 5 C px 7 0.174615 1 C px 16 0.167664 2 H s 18 -0.167458 3 H s - + Vector 12 Occ=2.000000D+00 E=-6.188525D-01 MO Center= -6.8D-02, 3.0D-01, -4.3D-01, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -556,7 +523,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 48 0.323682 8 S py 26 0.247700 5 C pz 5 0.232779 1 C pz 20 -0.183566 4 H s 60 -0.163057 9 H s 61 -0.152258 9 H s - + Vector 13 Occ=2.000000D+00 E=-5.403535D-01 MO Center= -5.8D-02, 8.8D-01, -4.3D-01, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -564,7 +531,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 26 0.314548 5 C pz 4 -0.237235 1 C py 25 0.194014 5 C py 48 -0.169424 8 S py 30 0.168180 5 C pz 46 -0.159512 8 S s - + Vector 14 Occ=2.000000D+00 E=-5.156756D-01 MO Center= -8.2D-02, 1.0D+00, -5.9D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -573,7 +540,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.208277 5 C px 37 0.199167 6 H s 39 -0.198948 7 H s 38 0.171010 6 H s 40 -0.170813 7 H s 7 -0.163231 1 C px - + Vector 15 Occ=2.000000D+00 E=-5.012135D-01 MO Center= -5.6D-02, 2.0D-01, -3.5D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -582,7 +549,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 0.312135 5 C py 61 -0.207797 9 H s 60 -0.181696 9 H s 8 -0.179933 1 C py 29 0.164532 5 C py 20 0.157604 4 H s - + Vector 16 Occ=2.000000D+00 E=-4.536593D-01 MO Center= 6.6D-02, -4.3D-01, 4.3D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -591,14 +558,14 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.276811 1 C pz 46 0.215533 8 S s 45 -0.198238 8 S pz 53 0.190955 8 S pz 9 -0.189179 1 C pz - + Vector 17 Occ=2.000000D+00 E=-3.535646D-01 MO Center= 1.0D-01, -7.4D-01, 6.6D-01, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.662532 8 S px 51 0.442535 8 S px 43 -0.248264 8 S px - + Vector 18 Occ=0.000000D+00 E= 1.740067D-01 MO Center= 5.9D-02, -5.5D-01, 4.0D-01, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -608,7 +575,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 0.385218 8 S pz 17 -0.385115 2 H s 19 -0.384415 3 H s 21 -0.341502 4 H s 48 -0.310471 8 S py 9 0.276122 1 C pz - + Vector 19 Occ=0.000000D+00 E= 2.359748D-01 MO Center= 4.6D-02, -9.1D-01, 3.6D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -618,7 +585,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 -0.559451 1 C py 52 0.459037 8 S py 21 0.429225 4 H s 9 0.381831 1 C pz 30 0.326130 5 C pz 38 -0.279362 6 H s - + Vector 20 Occ=0.000000D+00 E= 2.614616D-01 MO Center= -1.0D-01, 6.5D-01, -6.6D-01, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -628,7 +595,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 17 -0.854842 2 H s 38 -0.735034 6 H s 40 -0.734049 7 H s 52 0.658602 8 S py 6 0.489372 1 C s 8 -0.433425 1 C py - + Vector 21 Occ=0.000000D+00 E= 2.906077D-01 MO Center= -1.8D-01, 4.2D-03, -1.0D+00, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -638,7 +605,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 -0.567803 7 H s 51 0.311340 8 S px 3 -0.282994 1 C px 28 -0.279286 5 C px 9 0.226981 1 C pz - + Vector 22 Occ=0.000000D+00 E= 2.935499D-01 MO Center= -1.1D-01, 7.8D-01, -7.1D-01, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -648,7 +615,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 40 -1.049416 7 H s 38 -1.048219 6 H s 9 0.556157 1 C pz 30 0.317898 5 C pz 21 -0.268384 4 H s 52 -0.196902 8 S py - + Vector 23 Occ=0.000000D+00 E= 3.253301D-01 MO Center= -1.6D-01, 1.5D+00, -1.1D+00, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -658,7 +625,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 9 -0.753111 1 C pz 27 -0.536714 5 C s 61 -0.497750 9 H s 53 -0.477306 8 S pz 6 0.460990 1 C s 50 0.454157 8 S s - + Vector 24 Occ=0.000000D+00 E= 3.290857D-01 MO Center= -2.5D-02, 1.5D+00, -3.2D-01, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -668,7 +635,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 0.723423 3 H s 17 -0.722123 2 H s 24 -0.279136 5 C px 30 0.263278 5 C pz 9 -0.158628 1 C pz 51 -0.153918 8 S px - + Vector 25 Occ=0.000000D+00 E= 3.700634D-01 MO Center= -7.6D-02, 7.1D-01, -5.2D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -678,7 +645,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 21 -0.441386 4 H s 9 0.344459 1 C pz 40 -0.316655 7 H s 38 -0.316316 6 H s 19 0.311252 3 H s 17 0.310404 2 H s - + Vector 26 Occ=0.000000D+00 E= 5.314332D-01 MO Center= 8.5D-02, -1.2D+00, 6.1D-01, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -688,7 +655,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 52 -0.842698 8 S py 9 -0.671039 1 C pz 48 0.467707 8 S py 19 -0.465476 3 H s 17 -0.465049 2 H s 8 0.456343 1 C py - + Vector 27 Occ=0.000000D+00 E= 5.472055D-01 MO Center= 1.6D-01, -3.5D-01, 9.5D-01, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -698,7 +665,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 53 0.663461 8 S pz 46 -0.536084 8 S s 29 0.378532 5 C py 27 0.311203 5 C s 21 -0.298381 4 H s 40 -0.294739 7 H s - + center of mass -------------- @@ -709,7 +676,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 369.759574576837 18.133249359438 -20.152758710445 18.133249359438 156.771941242628 128.356523224931 -20.152758710445 128.356523224931 241.416121558411 - + Mulliken analysis of the total density -------------------------------------- @@ -724,42 +691,42 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 H 1 0.82 0.52 0.30 8 S 16 16.05 2.00 2.00 5.98 1.26 2.99 0.57 1.15 0.11 9 H 1 0.91 0.51 0.41 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 34.000000 - + 1 1 0 0 -0.117115 0.000000 0.000000 1 0 1 0 -0.000217 0.000000 0.000000 1 0 0 1 -0.691149 0.000000 0.000000 - + 2 2 0 0 -21.760996 0.000000 12.729985 2 1 1 0 0.093452 0.000000 -9.858197 2 1 0 1 0.084299 0.000000 11.095325 2 0 2 0 -18.661767 0.000000 141.243464 2 0 1 1 0.253685 0.000000 -71.037383 2 0 0 2 -21.305549 0.000000 83.420407 - - - Parallel integral file used 42 records with 0 large values - Task times cpu: 1.6s wall: 1.8s - - + Parallel integral file used 44 records with 0 large values + + + Task times cpu: 0.8s wall: 0.9s + + NWChem Input Module ------------------- - - - - + + + + NWChem Electrostatic Potential Fit Module ----------------------------------------- - - + + Atom parameters Number of atoms is 9 @@ -800,38 +767,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Recovering from shell 0 -08/09/06 09:46:14 er shell 1 of 32 -08/09/06 09:46:14 er shell 2 of 32 -08/09/06 09:46:14 er shell 3 of 32 -08/09/06 09:46:14 er shell 4 of 32 -08/09/06 09:46:14 er shell 5 of 32 -08/09/06 09:46:14 er shell 6 of 32 -08/09/06 09:46:14 er shell 7 of 32 -08/09/06 09:46:14 er shell 8 of 32 -08/09/06 09:46:14 er shell 9 of 32 -08/09/06 09:46:14 er shell 10 of 32 -08/09/06 09:46:14 er shell 11 of 32 -08/09/06 09:46:14 er shell 12 of 32 -08/09/06 09:46:14 er shell 13 of 32 -08/09/06 09:46:14 er shell 14 of 32 -08/09/06 09:46:14 er shell 15 of 32 -08/09/06 09:46:14 er shell 16 of 32 -08/09/06 09:46:14 er shell 17 of 32 -08/09/06 09:46:14 er shell 18 of 32 -08/09/06 09:46:14 er shell 19 of 32 -08/09/06 09:46:14 er shell 20 of 32 -08/09/06 09:46:14 er shell 21 of 32 -08/09/06 09:46:14 er shell 22 of 32 -08/09/06 09:46:14 er shell 23 of 32 -08/09/06 09:46:14 er shell 24 of 32 -08/09/06 09:46:14 er shell 25 of 32 -08/09/06 09:46:14 er shell 26 of 32 -08/09/06 09:46:14 er shell 27 of 32 -08/09/06 09:46:14 er shell 28 of 32 -08/09/06 09:46:14 er shell 29 of 32 -08/09/06 09:46:14 er shell 30 of 32 -08/09/06 09:46:14 er shell 31 of 32 -08/09/06 09:46:14 er shell 32 of 32 +10/25/10 15:27:41 er shell 1 of 32 +10/25/10 15:27:41 er shell 2 of 32 +10/25/10 15:27:41 er shell 3 of 32 +10/25/10 15:27:41 er shell 4 of 32 +10/25/10 15:27:41 er shell 5 of 32 +10/25/10 15:27:41 er shell 6 of 32 +10/25/10 15:27:41 er shell 7 of 32 +10/25/10 15:27:41 er shell 8 of 32 +10/25/10 15:27:41 er shell 9 of 32 +10/25/10 15:27:41 er shell 10 of 32 +10/25/10 15:27:41 er shell 11 of 32 +10/25/10 15:27:41 er shell 12 of 32 +10/25/10 15:27:41 er shell 13 of 32 +10/25/10 15:27:41 er shell 14 of 32 +10/25/10 15:27:41 er shell 15 of 32 +10/25/10 15:27:41 er shell 16 of 32 +10/25/10 15:27:41 er shell 17 of 32 +10/25/10 15:27:41 er shell 18 of 32 +10/25/10 15:27:41 er shell 19 of 32 +10/25/10 15:27:41 er shell 20 of 32 +10/25/10 15:27:41 er shell 21 of 32 +10/25/10 15:27:41 er shell 22 of 32 +10/25/10 15:27:41 er shell 23 of 32 +10/25/10 15:27:41 er shell 24 of 32 +10/25/10 15:27:41 er shell 25 of 32 +10/25/10 15:27:41 er shell 26 of 32 +10/25/10 15:27:41 er shell 27 of 32 +10/25/10 15:27:41 er shell 28 of 32 +10/25/10 15:27:41 er shell 29 of 32 +10/25/10 15:27:41 er shell 30 of 32 +10/25/10 15:27:41 er shell 31 of 32 +10/25/10 15:27:41 er shell 32 of 32 Recovery file deleted @@ -839,7 +806,13 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Stage 2 constraint charge 0.000000 on atoms -2H 4H Stage 2 constraint charge 0.000000 on atoms -6H 7H - Fit not completed: singular constraint matrix + Possible fit problem: singular constraint matrix + + + Possible fit problem: singular constraint matrix + + + Possible fit problem: singular constraint matrix @@ -848,35 +821,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ESP ESP RESP RESP RESP2 constr constr constr - 1 C -0.013 0.001 -0.079 0.002157 0.016178 -0.011240 0.040533 0.000000 - 2 H 0.063 -0.031 -0.150 0.063083 0.060469 0.059805 0.048537 0.000000 - 3 H -0.110 -0.028 -0.121 0.064547 0.060469 0.061282 0.048537 0.000000 - 4 H -0.024 0.202 -0.162 0.056072 0.060469 0.028540 0.048537 0.000000 - 5 C -0.009 0.155 -0.066 -0.205414 -0.222314 -0.101684 -0.174365 0.000000 - 6 H 0.088 0.187 -0.027 0.093700 0.096908 0.065696 0.080757 0.000000 - 7 H -0.086 0.190 0.002 0.093052 0.096908 0.064932 0.080757 0.000000 - 8 S 0.012 -0.078 0.081 -0.353482 -0.354905 -0.355211 -0.359060 0.000000 - 9 H 0.003 -0.203 0.035 0.186285 0.185818 0.187879 0.185767 0.000000 + 1 C -0.013 0.001 -0.079 0.002157 0.016178 -0.011240 0.040533 0.060525 + 2 H 0.063 -0.031 -0.150 0.063083 0.060469 0.059805 0.048537 0.028598 + 3 H -0.110 -0.028 -0.121 0.064547 0.060469 0.061282 0.048537 0.028598 + 4 H -0.024 0.202 -0.162 0.056072 0.060469 0.028540 0.048537 0.028598 + 5 C -0.009 0.155 -0.066 -0.205414 -0.222314 -0.101684 -0.174365 -0.030220 + 6 H 0.088 0.187 -0.027 0.093700 0.096908 0.065696 0.080757 0.028598 + 7 H -0.086 0.190 0.002 0.093052 0.096908 0.064932 0.080757 0.028598 + 8 S 0.012 -0.078 0.081 -0.353482 -0.354905 -0.355211 -0.359060 -0.359060 + 9 H 0.003 -0.203 0.035 0.186285 0.185818 0.187879 0.185767 0.185767 ------------------------------------------------------------ 0.000000 0.000000 0.000000 0.000000 0.000000 - Dipole moment 0.720175 0.720729 0.715763 0.717630 0.000000 + Dipole moment 0.720175 0.720729 0.715763 0.717630 0.738547 - Quadrupole moment Qxx -2.051130 -2.052243 -2.006731 -2.015635 0.000000 - Qyy 5.643355 5.637125 5.585703 5.568518 0.000000 - Qzz -3.592225 -3.584882 -3.578971 -3.552882 0.000000 + Quadrupole moment Qxx -2.603851 -2.606585 -2.552273 -2.566959 -2.768112 + Qyy 5.174416 5.169360 5.111871 5.101485 4.878052 + Qzz -2.570564 -2.562774 -2.559598 -2.534526 -2.109940 - RMS deviation kJ/mol 0.143188 0.143231 0.143994 0.143699 0.536712 + RMS deviation kJ/mol 0.143188 0.143231 0.143994 0.143699 0.155962 - RMS deviation % 63.498224 62.362524 70.377352 66.603537 100.000000 + RMS deviation % 63.498224 62.362524 70.377352 66.603537 112.802615 - Task times cpu: 0.5s wall: 0.6s - - - NWChem Input Module - ------------------- - - + Task times cpu: 0.5s wall: 0.5s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -887,12 +854,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 194 194 3075 3408 1328 0 0 0 -number of processes/call 1.19e+00 1.06e+00 1.07e+00 0.00e+00 0.00e+00 -bytes total: 6.10e+06 3.03e+06 1.04e+06 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 1.72e+06 2.36e+05 1.66e+05 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 311416 bytes - +calls: 200 200 2535 1098 1272 0 0 67 +number of processes/call 1.33e+00 1.44e+00 1.11e+00 0.00e+00 0.00e+00 +bytes total: 4.33e+06 1.26e+06 6.91e+05 0.00e+00 0.00e+00 5.36e+02 +bytes remote: 2.28e+06 4.73e+05 4.05e+05 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 124864 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -903,46 +869,45 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 17 20 current total bytes 0 0 - maximum total bytes 15753376 22510504 - maximum total K-bytes 15754 22511 - maximum total M-bytes 16 23 + maximum total bytes 8413344 22510488 + maximum total K-bytes 8414 22511 + maximum total M-bytes 9 23 + + + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 5.0" (2006), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - E. Apra, T. L. Windus, T. P. Straatsma, E. J. Bylaska, W. de Jong, K. Kowalski - S. Hirata, M. Valiev, M. T. Hackler, Y. Zhao, - R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, - V. Tipparaju, M. Krishnan, A. A. Auer, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, - B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 5.0" (2006), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - - Total times cpu: 2.2s wall: 2.5s + Total times cpu: 1.3s wall: 1.5s diff --git a/QA/tests/esp_uhf/esp_uhf.out b/QA/tests/esp_uhf/esp_uhf.out index 9b6b160a57..e4fddec7d8 100644 --- a/QA/tests/esp_uhf/esp_uhf.out +++ b/QA/tests/esp_uhf/esp_uhf.out @@ -1,5 +1,5 @@ argument 1 = esp_uhf.nw - + ============================== echo of input deck ============================== @@ -49,89 +49,53 @@ task esp - - - Northwest Computational Chemistry Package (NWChem) 5.0 + + + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, - 1999, 2000, 2001, 2002, 2003, 2004, 2005, 2006 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = h5 - program = /home/d3p307/nwchem/bin/LINUX64/nwchem - date = Wed Aug 9 13:52:54 2006 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:27:42 2010 - compiled = Wed Aug 9 09:44:29 PDT 2006 - source = /home/d3p307/nwchem + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = esp_uhf.nw prefix = esp_uhf. - data base = ./esp_uhf.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/esp_uhf.db status = startup - nproc = 4 + nproc = 4 time left = -1s @@ -139,27 +103,27 @@ task esp Memory information ------------------ - heap = 13107201 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428802 doubles = 400.0 Mbytes - verify = yes - hardfail = no + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) @@ -169,13 +133,13 @@ task esp ------ auto-z ------ - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.64216868 0.48506303 0.00000000 @@ -187,14 +151,14 @@ task esp 7 H 1.0000 -1.01630211 1.58970698 -0.88002813 8 S 16.0000 -0.19662108 -1.11443663 0.00000000 9 H 1.0000 0.91989958 -1.83794374 0.00000000 - + Atomic Mass ----------- - + C 12.000000 H 1.007825 S 31.972070 - + Effective nuclear repulsion energy (a.u.) 107.6002906789 @@ -203,26 +167,26 @@ task esp X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 7 - + Symmetry unique atoms - + 1 2 4 5 6 8 9 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.08924 @@ -258,8 +222,8 @@ task esp 31 Torsion 5 1 8 9 180.00000 32 Torsion 6 5 1 8 60.09610 33 Torsion 7 5 1 8 -60.09610 - - + + XYZ format geometry ------------------- 9 @@ -273,7 +237,7 @@ task esp H -1.01630211 1.58970698 -0.88002813 S -0.19662108 -1.11443663 0.00000000 H 0.91989958 -1.83794374 0.00000000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -317,6 +281,9 @@ task esp + library name resolved from: .nwchemrc + library file name is: + Basis "ao basis" -> "" (cartesian) ----- H (Hydrogen) @@ -326,9 +293,9 @@ task esp 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + C (Carbon) ---------- Exponent Coefficients @@ -339,21 +306,21 @@ task esp 1 S 2.92101550E+01 0.232184 1 S 9.28666300E+00 0.467941 1 S 3.16392700E+00 0.362312 - + 2 S 7.86827240E+00 -0.119332 2 S 1.88128850E+00 -0.160854 2 S 5.44249300E-01 1.143456 - + 3 P 7.86827240E+00 0.068999 3 P 1.88128850E+00 0.316424 3 P 5.44249300E-01 0.744308 - + 4 S 1.68714400E-01 1.000000 - + 5 P 1.68714400E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + S (Sulphur) ----------- Exponent Coefficients @@ -364,35 +331,35 @@ task esp 1 S 2.12711000E+02 0.238487 1 S 6.79896000E+01 0.483307 1 S 2.30515000E+01 0.338074 - + 2 S 4.23735000E+02 -0.002377 2 S 1.00710000E+02 -0.031693 2 S 3.21599000E+01 -0.113317 2 S 1.18079000E+01 0.056090 2 S 4.63110000E+00 0.592255 2 S 1.87025000E+00 0.455006 - + 3 P 4.23735000E+02 0.004061 3 P 1.00710000E+02 0.030681 3 P 3.21599000E+01 0.130452 3 P 1.18079000E+01 0.327205 3 P 4.63110000E+00 0.452851 3 P 1.87025000E+00 0.256042 - + 4 S 2.61584000E+00 -0.250374 4 S 9.22167000E-01 0.066957 4 S 3.41287000E-01 1.054510 - + 5 P 2.61584000E+00 -0.014511 5 P 9.22167000E-01 0.310263 5 P 3.41287000E-01 0.754483 - + 6 S 1.17167000E-01 1.000000 - + 7 P 1.17167000E-01 1.000000 - + 8 D 6.50000000E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -406,8 +373,8 @@ task esp NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 61 @@ -417,7 +384,7 @@ task esp charge = 0.00 wavefunction = UHF input vectors = atomic - output vectors = ./esp_uhf.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/esp_uhf.movecs use symmetry = T symmetry adapt = T @@ -433,19 +400,19 @@ task esp Symmetry analysis of basis -------------------------- - + a' 44 a" 17 - + Forming initial guess at 0.1s - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -475.76558448 - + Non-variational initial energy ------------------------------ @@ -454,43 +421,43 @@ task esp 2-e energy = 281.689143 HOMO = -0.279370 LUMO = 0.069197 - - + + Symmetry analysis of molecular orbitals - initial alpha ------------------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a' 6 a' 7 a" 8 a' 9 a' 10 a' 11 a' 12 a" 13 a' 14 a" 15 a' 16 a' 17 a" 18 a' 19 a' 20 a' 21 a' 22 a" 23 a' 24 a" 25 a' 26 a' 27 a' - - + + Symmetry analysis of molecular orbitals - initial beta ------------------------------------------------------ - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a' 6 a' 7 a" 8 a' 9 a' 10 a' 11 a' 12 a" 13 a' 14 a" 15 a' 16 a' 17 a" 18 a' 19 a' 20 a' 21 a' 22 a" 23 a' 24 a" 25 a' 26 a' 27 a' - - Starting SCF solution at 0.5s + + Starting SCF solution at 0.3s @@ -498,14 +465,14 @@ task esp Quadratically convergent UHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Integral*density screening: 1.000E-07 ---------------------------------------------- - Integral file = ./esp_uhf.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/esp_uhf.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 11 Max. records in file = 93365 + Max. records in memory = 11 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 @@ -517,61 +484,61 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -476.6977389203 4.37D-01 7.03D-02 0.6 - 2 -476.7347514505 2.67D-02 6.06D-03 0.8 - 3 -476.7349086723 6.39D-04 1.04D-04 0.9 - 4 -476.7349087827 2.89D-06 4.22D-07 1.1 + 1 -476.6977389203 4.37D-01 7.03D-02 0.5 + 2 -476.7347514505 2.67D-02 6.06D-03 0.6 + 3 -476.7349086723 6.39D-04 1.04D-04 0.7 + 4 -476.7349087827 2.89D-06 4.22D-07 0.8 Final UHF results ------------------ - Total SCF energy = -476.734908782708 - One electron energy = -869.242676299897 - Two electron energy = 284.907476838268 + Total SCF energy = -476.734908782712 + One electron energy = -869.242676299945 + Two electron energy = 284.907476838312 Nuclear repulsion energy = 107.600290678921 Sz = 0.0000 Sz(Sz+1) = 0.0000 S^2 = 0.0000 - Time for solution = 0.8s + Time for solution = 0.6s + - Symmetry analysis of molecular orbitals - alpha ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a' 6 a' 7 a" 8 a' 9 a' 10 a' 11 a" 12 a' 13 a' 14 a" 15 a' 16 a' 17 a" 18 a' 19 a' 20 a' 21 a" 22 a' 23 a' 24 a" 25 a' 26 a' 27 a' - - + + Symmetry analysis of molecular orbitals - beta ---------------------------------------------- - + Numbering of irreducible representations: - + 1 a' 2 a" - + Orbital symmetries: - + 1 a' 2 a' 3 a' 4 a' 5 a' 6 a' 7 a" 8 a' 9 a' 10 a' 11 a" 12 a' 13 a' 14 a" 15 a' 16 a' 17 a" 18 a' 19 a' 20 a' 21 a" 22 a' 23 a' 24 a" 25 a' 26 a' 27 a' - + Final alpha eigenvalues ----------------------- @@ -603,7 +570,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 0.3701 26 0.5314 27 0.5472 - + Final beta eigenvalues ---------------------- @@ -635,95 +602,95 @@ File balance: exchanges= 0 moved= 0 time= 0.0 25 0.3701 26 0.5314 27 0.5472 - + UHF Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 8 Occ=1.000000D+00 E=-1.072121D+00 Symmetry=a' - MO Center= 2.2D-01, 3.8D-01, 1.1D-15, r^2= 1.8D+00 + MO Center= 2.2D-01, 3.8D-01, 1.3D-15, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.317637 8 S s 2 0.265881 1 C s 6 0.247721 1 C s 23 0.192902 5 C s 27 0.168104 5 C s 42 -0.167651 8 S s - + Vector 9 Occ=1.000000D+00 E=-9.478336D-01 Symmetry=a' - MO Center= -1.0D-01, 2.5D-01, -1.3D-14, r^2= 3.2D+00 + MO Center= -1.0D-01, 2.5D-01, -2.1D-14, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 46 0.449734 8 S s 27 -0.260127 5 C s 23 -0.254885 5 C s 42 -0.230277 8 S s 50 0.186893 8 S s - + Vector 10 Occ=1.000000D+00 E=-8.192682D-01 Symmetry=a' - MO Center= 3.1D-01, 4.6D-01, 3.4D-15, r^2= 3.0D+00 + MO Center= 3.1D-01, 4.6D-01, -2.0D-18, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.302267 1 C s 46 -0.302097 8 S s 2 0.241459 1 C s 27 -0.198309 5 C s 50 -0.167666 8 S s 23 -0.160539 5 C s - + Vector 11 Occ=1.000000D+00 E=-6.293018D-01 Symmetry=a" - MO Center= 2.9D-01, 8.8D-01, -7.3D-16, r^2= 2.1D+00 + MO Center= 2.9D-01, 8.8D-01, -3.0D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.343489 1 C pz 26 0.269616 5 C pz 9 0.177179 1 C pz 18 -0.167563 3 H s 16 0.167563 2 H s - + Vector 12 Occ=1.000000D+00 E=-6.188503D-01 Symmetry=a' - MO Center= 1.7D-01, 5.0D-01, -2.8D-14, r^2= 3.3D+00 + MO Center= 1.7D-01, 5.0D-01, 1.5D-15, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 48 0.286499 8 S py 25 -0.256681 5 C py 3 -0.239880 1 C px 20 -0.183562 4 H s 60 -0.163059 9 H s 47 -0.156764 8 S px 61 -0.152252 9 H s - + Vector 13 Occ=1.000000D+00 E=-5.403502D-01 Symmetry=a' - MO Center= -1.7D-01, 9.6D-01, -2.6D-14, r^2= 2.8D+00 + MO Center= -1.7D-01, 9.6D-01, -4.4D-14, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.372461 5 C px 47 -0.221627 8 S px 3 -0.203185 1 C px 28 0.188989 5 C px 46 0.159520 8 S s - + Vector 14 Occ=1.000000D+00 E=-5.156722D-01 Symmetry=a" - MO Center= -1.1D-01, 1.2D+00, 6.1D-14, r^2= 2.4D+00 + MO Center= -1.1D-01, 1.2D+00, 1.1D-13, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 0.348589 5 C pz 5 -0.262027 1 C pz 30 0.211294 5 C pz 37 0.199059 6 H s 39 -0.199059 7 H s 38 0.170913 6 H s 40 -0.170913 7 H s 9 -0.165585 1 C pz - + Vector 15 Occ=1.000000D+00 E=-5.012111D-01 Symmetry=a' - MO Center= 1.7D-01, 3.7D-01, 7.9D-18, r^2= 3.2D+00 + MO Center= 1.7D-01, 3.7D-01, -7.8D-14, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.323806 5 C py 48 0.323392 8 S py 4 -0.299583 1 C py 61 -0.207786 9 H s 60 -0.181693 9 H s 8 -0.180376 1 C py 29 0.178672 5 C py 20 0.157603 4 H s - + Vector 16 Occ=1.000000D+00 E=-4.536575D-01 Symmetry=a' - MO Center= -9.8D-02, -6.1D-01, 7.3D-15, r^2= 2.6D+00 + MO Center= -9.8D-02, -6.1D-01, 1.6D-14, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.476161 8 S px 50 -0.296624 8 S s 48 0.233539 8 S py 3 -0.226553 1 C px 46 -0.215541 8 S s 51 0.183046 8 S px 43 -0.182929 8 S px 4 -0.165846 1 C py - + Vector 17 Occ=1.000000D+00 E=-3.535637D-01 Symmetry=a" - MO Center= -1.0D-01, -9.9D-01, -4.2D-15, r^2= 1.9D+00 + MO Center= -1.0D-01, -9.9D-01, 2.1D-14, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 49 0.672087 8 S pz 53 0.448905 8 S pz 45 -0.251844 8 S pz - + Vector 18 Occ=0.000000D+00 E= 1.740072D-01 Symmetry=a' - MO Center= -1.5D-03, -6.8D-01, -1.1D-17, r^2= 4.2D+00 + MO Center= -1.5D-03, -6.8D-01, 1.8D-15, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.253932 1 C s 52 -1.034266 8 S py @@ -731,19 +698,19 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 -0.384759 3 H s 17 -0.384759 2 H s 21 -0.341495 4 H s 8 -0.316343 1 C py 48 -0.307722 8 S py 51 0.277385 8 S px - + Vector 19 Occ=0.000000D+00 E= 2.359751D-01 Symmetry=a' - MO Center= 2.4D-01, -9.5D-01, -4.5D-16, r^2= 4.3D+00 + MO Center= 2.4D-01, -9.5D-01, 2.1D-16, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 61 1.476684 9 H s 50 -1.472587 8 S s 51 -1.252722 8 S px 6 1.214628 1 C s 8 -0.679236 1 C py 21 0.429228 4 H s 52 -0.349459 8 S py 47 -0.294694 8 S px - 40 -0.279176 7 H s 38 -0.279176 6 H s - + 38 -0.279176 6 H s 40 -0.279176 7 H s + Vector 20 Occ=0.000000D+00 E= 2.614626D-01 Symmetry=a' - MO Center= 1.5D-01, 9.2D-01, -5.3D-17, r^2= 5.7D+00 + MO Center= 1.5D-01, 9.2D-01, 2.0D-14, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.933986 5 C s 21 -1.028434 4 H s @@ -751,18 +718,18 @@ File balance: exchanges= 0 moved= 0 time= 0.0 19 -0.855163 3 H s 38 -0.734519 6 H s 40 -0.734519 7 H s 52 0.719578 8 S py 6 0.489456 1 C s 61 0.366455 9 H s - + Vector 21 Occ=0.000000D+00 E= 2.906090D-01 Symmetry=a" - MO Center= 8.5D-01, 6.3D-01, 2.7D-15, r^2= 4.2D+00 + MO Center= 8.5D-01, 6.3D-01, -2.3D-14, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.467215 2 H s 19 -1.467215 3 H s - 9 -1.349686 1 C pz 38 0.568245 6 H s - 40 -0.568245 7 H s 53 0.315874 8 S pz - 5 -0.287114 1 C pz 30 -0.283073 5 C pz - + 19 1.467215 3 H s 17 -1.467215 2 H s + 9 1.349686 1 C pz 40 0.568245 7 H s + 38 -0.568245 6 H s 53 -0.315874 8 S pz + 5 0.287114 1 C pz 30 0.283073 5 C pz + Vector 22 Occ=0.000000D+00 E= 2.935514D-01 Symmetry=a' - MO Center= 1.2D-01, 1.0D+00, -1.5D-16, r^2= 5.3D+00 + MO Center= 1.2D-01, 1.0D+00, 9.5D-15, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 2.114491 5 C s 6 -1.936747 1 C s @@ -770,9 +737,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -1.048823 6 H s 40 -1.048823 7 H s 8 -0.463953 1 C py 7 -0.358910 1 C px 21 -0.268461 4 H s 29 -0.266196 5 C py - + Vector 23 Occ=0.000000D+00 E= 3.253316D-01 Symmetry=a' - MO Center= 1.4D-02, 1.9D+00, -3.9D-15, r^2= 4.6D+00 + MO Center= 1.4D-02, 1.9D+00, -3.5D-15, r^2= 4.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 21 1.936764 4 H s 28 -1.257062 5 C px @@ -780,28 +747,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 38 -0.766749 6 H s 8 0.685765 1 C py 27 -0.536682 5 C s 61 -0.497749 9 H s 51 0.464278 8 S px 6 0.460965 1 C s - + Vector 24 Occ=0.000000D+00 E= 3.290884D-01 Symmetry=a" - MO Center= -6.3D-01, 1.4D+00, 1.1D-15, r^2= 4.0D+00 + MO Center= -6.3D-01, 1.4D+00, -4.6D-15, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 1.605249 5 C pz 38 -1.581669 6 H s - 40 1.581669 7 H s 9 -0.959733 1 C pz + 30 1.605249 5 C pz 40 1.581669 7 H s + 38 -1.581669 6 H s 9 -0.959733 1 C pz 19 -0.722746 3 H s 17 0.722746 2 H s 26 0.282979 5 C pz 53 0.156496 8 S pz - + Vector 25 Occ=0.000000D+00 E= 3.700659D-01 Symmetry=a' - MO Center= 5.1D-04, 8.8D-01, -9.8D-17, r^2= 3.7D+00 + MO Center= 5.1D-04, 8.8D-01, -1.2D-14, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.392489 1 C s 29 1.388827 5 C py 7 -1.322722 1 C px 8 1.204052 1 C py 28 -1.138604 5 C px 27 -1.091996 5 C s - 21 -0.441398 4 H s 38 -0.316483 6 H s - 40 -0.316483 7 H s 19 0.310833 3 H s - + 21 -0.441398 4 H s 40 -0.316483 7 H s + 38 -0.316483 6 H s 19 0.310833 3 H s + Vector 26 Occ=0.000000D+00 E= 5.314338D-01 Symmetry=a' - MO Center= 1.9D-01, -1.3D+00, 9.0D-16, r^2= 2.9D+00 + MO Center= 1.9D-01, -1.3D+00, 3.8D-15, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 50 2.903287 8 S s 46 -1.311177 8 S s @@ -809,194 +776,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 8 0.769853 1 C py 19 -0.465260 3 H s 17 -0.465260 2 H s 48 0.462977 8 S py 28 -0.367333 5 C px 7 0.277951 1 C px - + Vector 27 Occ=0.000000D+00 E= 5.472061D-01 Symmetry=a' - MO Center= -5.8D-01, -8.5D-01, 3.3D-15, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 1.031714 8 S px 47 -1.019844 8 S px - 50 -0.755163 8 S s 46 0.536078 8 S s - 28 0.336807 5 C px 27 -0.311199 5 C s - 21 0.298376 4 H s 38 0.294347 6 H s - 40 0.294347 7 H s 52 -0.265111 8 S py - - - UHF Final Beta Molecular Orbital Analysis - ----------------------------------------- - - Vector 8 Occ=1.000000D+00 E=-1.072121D+00 Symmetry=a' - MO Center= 2.2D-01, 3.8D-01, 1.1D-15, r^2= 1.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 0.317637 8 S s 2 0.265881 1 C s - 6 0.247721 1 C s 23 0.192902 5 C s - 27 0.168104 5 C s 42 -0.167651 8 S s - - Vector 9 Occ=1.000000D+00 E=-9.478336D-01 Symmetry=a' - MO Center= -1.0D-01, 2.5D-01, -1.3D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 46 0.449734 8 S s 27 -0.260127 5 C s - 23 -0.254885 5 C s 42 -0.230277 8 S s - 50 0.186893 8 S s - - Vector 10 Occ=1.000000D+00 E=-8.192682D-01 Symmetry=a' - MO Center= 3.1D-01, 4.6D-01, 3.4D-15, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.302267 1 C s 46 -0.302097 8 S s - 2 0.241459 1 C s 27 -0.198309 5 C s - 50 -0.167666 8 S s 23 -0.160539 5 C s - - Vector 11 Occ=1.000000D+00 E=-6.293018D-01 Symmetry=a" - MO Center= 2.9D-01, 8.8D-01, -6.9D-16, r^2= 2.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.343489 1 C pz 26 0.269616 5 C pz - 9 0.177179 1 C pz 18 -0.167563 3 H s - 16 0.167563 2 H s - - Vector 12 Occ=1.000000D+00 E=-6.188503D-01 Symmetry=a' - MO Center= 1.7D-01, 5.0D-01, -2.8D-14, r^2= 3.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 48 0.286499 8 S py 25 -0.256681 5 C py - 3 -0.239880 1 C px 20 -0.183562 4 H s - 60 -0.163059 9 H s 47 -0.156764 8 S px - 61 -0.152252 9 H s - - Vector 13 Occ=1.000000D+00 E=-5.403502D-01 Symmetry=a' - MO Center= -1.7D-01, 9.6D-01, -2.6D-14, r^2= 2.8D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.372461 5 C px 47 -0.221627 8 S px - 3 -0.203185 1 C px 28 0.188989 5 C px - 46 0.159520 8 S s - - Vector 14 Occ=1.000000D+00 E=-5.156722D-01 Symmetry=a" - MO Center= -1.1D-01, 1.2D+00, 1.0D-13, r^2= 2.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 0.348589 5 C pz 5 -0.262027 1 C pz - 30 0.211294 5 C pz 37 0.199059 6 H s - 39 -0.199059 7 H s 38 0.170913 6 H s - 40 -0.170913 7 H s 9 -0.165585 1 C pz - - Vector 15 Occ=1.000000D+00 E=-5.012111D-01 Symmetry=a' - MO Center= 1.7D-01, 3.7D-01, -6.3D-14, r^2= 3.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.323806 5 C py 48 0.323392 8 S py - 4 -0.299583 1 C py 61 -0.207786 9 H s - 60 -0.181693 9 H s 8 -0.180376 1 C py - 29 0.178672 5 C py 20 0.157603 4 H s - - Vector 16 Occ=1.000000D+00 E=-4.536575D-01 Symmetry=a' - MO Center= -9.8D-02, -6.1D-01, 1.8D-14, r^2= 2.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 47 0.476161 8 S px 50 -0.296624 8 S s - 48 0.233539 8 S py 3 -0.226553 1 C px - 46 -0.215541 8 S s 51 0.183046 8 S px - 43 -0.182929 8 S px 4 -0.165846 1 C py - - Vector 17 Occ=1.000000D+00 E=-3.535637D-01 Symmetry=a" - MO Center= -1.0D-01, -9.9D-01, 1.4D-14, r^2= 1.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 49 0.672087 8 S pz 53 0.448905 8 S pz - 45 -0.251844 8 S pz - - Vector 18 Occ=0.000000D+00 E= 1.740072D-01 Symmetry=a' - MO Center= -1.5D-03, -6.8D-01, -1.1D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.253932 1 C s 52 -1.034266 8 S py - 61 -0.986409 9 H s 27 0.546534 5 C s - 19 -0.384759 3 H s 17 -0.384759 2 H s - 21 -0.341495 4 H s 8 -0.316343 1 C py - 48 -0.307722 8 S py 51 0.277385 8 S px - - Vector 19 Occ=0.000000D+00 E= 2.359751D-01 Symmetry=a' - MO Center= 2.4D-01, -9.5D-01, -1.2D-15, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 61 1.476684 9 H s 50 -1.472587 8 S s - 51 -1.252722 8 S px 6 1.214628 1 C s - 8 -0.679236 1 C py 21 0.429228 4 H s - 52 -0.349459 8 S py 47 -0.294694 8 S px - 40 -0.279176 7 H s 38 -0.279176 6 H s - - Vector 20 Occ=0.000000D+00 E= 2.614626D-01 Symmetry=a' - MO Center= 1.5D-01, 9.2D-01, 4.0D-17, r^2= 5.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 1.933986 5 C s 21 -1.028434 4 H s - 7 0.963446 1 C px 17 -0.855163 2 H s - 19 -0.855163 3 H s 40 -0.734519 7 H s - 38 -0.734519 6 H s 52 0.719578 8 S py - 6 0.489456 1 C s 61 0.366455 9 H s - - Vector 21 Occ=0.000000D+00 E= 2.906090D-01 Symmetry=a" - MO Center= 8.5D-01, 6.3D-01, 1.7D-15, r^2= 4.2D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 -1.467215 2 H s 19 1.467215 3 H s - 9 1.349686 1 C pz 38 -0.568245 6 H s - 40 0.568245 7 H s 53 -0.315874 8 S pz - 5 0.287114 1 C pz 30 0.283073 5 C pz - - Vector 22 Occ=0.000000D+00 E= 2.935514D-01 Symmetry=a' - MO Center= 1.2D-01, 1.0D+00, 6.3D-15, r^2= 5.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 2.114491 5 C s 6 -1.936747 1 C s - 19 1.074496 3 H s 17 1.074496 2 H s - 38 -1.048823 6 H s 40 -1.048823 7 H s - 8 -0.463953 1 C py 7 -0.358910 1 C px - 21 -0.268461 4 H s 29 -0.266196 5 C py - - Vector 23 Occ=0.000000D+00 E= 3.253316D-01 Symmetry=a' - MO Center= 1.4D-02, 1.9D+00, 5.6D-15, r^2= 4.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 1.936764 4 H s 28 -1.257062 5 C px - 29 -0.910505 5 C py 38 -0.766749 6 H s - 40 -0.766749 7 H s 8 0.685765 1 C py - 27 -0.536682 5 C s 61 -0.497749 9 H s - 51 0.464278 8 S px 6 0.460965 1 C s - - Vector 24 Occ=0.000000D+00 E= 3.290884D-01 Symmetry=a" - MO Center= -6.3D-01, 1.4D+00, -9.0D-15, r^2= 4.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 30 1.605249 5 C pz 40 1.581669 7 H s - 38 -1.581669 6 H s 9 -0.959733 1 C pz - 17 0.722746 2 H s 19 -0.722746 3 H s - 26 0.282979 5 C pz 53 0.156496 8 S pz - - Vector 25 Occ=0.000000D+00 E= 3.700659D-01 Symmetry=a' - MO Center= 5.1D-04, 8.8D-01, -7.0D-15, r^2= 3.7D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 1.392489 1 C s 29 1.388827 5 C py - 7 -1.322722 1 C px 8 1.204052 1 C py - 28 -1.138604 5 C px 27 -1.091996 5 C s - 21 -0.441398 4 H s 38 -0.316483 6 H s - 40 -0.316483 7 H s 17 0.310833 2 H s - - Vector 26 Occ=0.000000D+00 E= 5.314338D-01 Symmetry=a' - MO Center= 1.9D-01, -1.3D+00, -2.0D-15, r^2= 2.9D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 50 2.903287 8 S s 46 -1.311177 8 S s - 51 1.211309 8 S px 61 -0.870661 9 H s - 8 0.769853 1 C py 17 -0.465260 2 H s - 19 -0.465260 3 H s 48 0.462977 8 S py - 28 -0.367333 5 C px 7 0.277951 1 C px - - Vector 27 Occ=0.000000D+00 E= 5.472061D-01 Symmetry=a' - MO Center= -5.8D-01, -8.5D-01, -2.0D-15, r^2= 3.7D+00 + MO Center= -5.8D-01, -8.5D-01, -3.9D-15, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 1.031714 8 S px 47 -1.019844 8 S px @@ -1004,7 +786,192 @@ File balance: exchanges= 0 moved= 0 time= 0.0 28 0.336807 5 C px 27 -0.311199 5 C s 21 0.298376 4 H s 40 0.294347 7 H s 38 0.294347 6 H s 52 -0.265111 8 S py - + + + UHF Final Beta Molecular Orbital Analysis + ----------------------------------------- + + Vector 8 Occ=1.000000D+00 E=-1.072121D+00 Symmetry=a' + MO Center= 2.2D-01, 3.8D-01, 1.3D-15, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.317637 8 S s 2 0.265881 1 C s + 6 0.247721 1 C s 23 0.192902 5 C s + 27 0.168104 5 C s 42 -0.167651 8 S s + + Vector 9 Occ=1.000000D+00 E=-9.478336D-01 Symmetry=a' + MO Center= -1.0D-01, 2.5D-01, -2.1D-14, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 46 0.449734 8 S s 27 -0.260127 5 C s + 23 -0.254885 5 C s 42 -0.230277 8 S s + 50 0.186893 8 S s + + Vector 10 Occ=1.000000D+00 E=-8.192682D-01 Symmetry=a' + MO Center= 3.1D-01, 4.6D-01, -1.1D-17, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 0.302267 1 C s 46 -0.302097 8 S s + 2 0.241459 1 C s 27 -0.198309 5 C s + 50 -0.167666 8 S s 23 -0.160539 5 C s + + Vector 11 Occ=1.000000D+00 E=-6.293018D-01 Symmetry=a" + MO Center= 2.9D-01, 8.8D-01, -3.7D-16, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.343489 1 C pz 26 0.269616 5 C pz + 9 0.177179 1 C pz 18 -0.167563 3 H s + 16 0.167563 2 H s + + Vector 12 Occ=1.000000D+00 E=-6.188503D-01 Symmetry=a' + MO Center= 1.7D-01, 5.0D-01, -4.2D-14, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 0.286499 8 S py 25 -0.256681 5 C py + 3 -0.239880 1 C px 20 -0.183562 4 H s + 60 -0.163059 9 H s 47 -0.156764 8 S px + 61 -0.152252 9 H s + + Vector 13 Occ=1.000000D+00 E=-5.403502D-01 Symmetry=a' + MO Center= -1.7D-01, 9.6D-01, -3.8D-14, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.372461 5 C px 47 -0.221627 8 S px + 3 -0.203185 1 C px 28 0.188989 5 C px + 46 0.159520 8 S s + + Vector 14 Occ=1.000000D+00 E=-5.156722D-01 Symmetry=a" + MO Center= -1.1D-01, 1.2D+00, 1.6D-13, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.348589 5 C pz 5 -0.262027 1 C pz + 30 0.211294 5 C pz 37 0.199059 6 H s + 39 -0.199059 7 H s 38 0.170913 6 H s + 40 -0.170913 7 H s 9 -0.165585 1 C pz + + Vector 15 Occ=1.000000D+00 E=-5.012111D-01 Symmetry=a' + MO Center= 1.7D-01, 3.7D-01, -9.5D-14, r^2= 3.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.323806 5 C py 48 0.323392 8 S py + 4 -0.299583 1 C py 61 -0.207786 9 H s + 60 -0.181693 9 H s 8 -0.180376 1 C py + 29 0.178672 5 C py 20 0.157603 4 H s + + Vector 16 Occ=1.000000D+00 E=-4.536575D-01 Symmetry=a' + MO Center= -9.8D-02, -6.1D-01, 2.7D-14, r^2= 2.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 47 0.476161 8 S px 50 -0.296624 8 S s + 48 0.233539 8 S py 3 -0.226553 1 C px + 46 -0.215541 8 S s 51 0.183046 8 S px + 43 -0.182929 8 S px 4 -0.165846 1 C py + + Vector 17 Occ=1.000000D+00 E=-3.535637D-01 Symmetry=a" + MO Center= -1.0D-01, -9.9D-01, 1.8D-14, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 49 0.672087 8 S pz 53 0.448905 8 S pz + 45 -0.251844 8 S pz + + Vector 18 Occ=0.000000D+00 E= 1.740072D-01 Symmetry=a' + MO Center= -1.5D-03, -6.8D-01, -2.2D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.253932 1 C s 52 -1.034266 8 S py + 61 -0.986409 9 H s 27 0.546534 5 C s + 19 -0.384759 3 H s 17 -0.384759 2 H s + 21 -0.341495 4 H s 8 -0.316343 1 C py + 48 -0.307722 8 S py 51 0.277385 8 S px + + Vector 19 Occ=0.000000D+00 E= 2.359751D-01 Symmetry=a' + MO Center= 2.4D-01, -9.5D-01, -5.8D-16, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 61 1.476684 9 H s 50 -1.472587 8 S s + 51 -1.252722 8 S px 6 1.214628 1 C s + 8 -0.679236 1 C py 21 0.429228 4 H s + 52 -0.349459 8 S py 47 -0.294694 8 S px + 38 -0.279176 6 H s 40 -0.279176 7 H s + + Vector 20 Occ=0.000000D+00 E= 2.614626D-01 Symmetry=a' + MO Center= 1.5D-01, 9.2D-01, 5.6D-16, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.933986 5 C s 21 -1.028434 4 H s + 7 0.963446 1 C px 17 -0.855163 2 H s + 19 -0.855163 3 H s 40 -0.734519 7 H s + 38 -0.734519 6 H s 52 0.719578 8 S py + 6 0.489456 1 C s 61 0.366455 9 H s + + Vector 21 Occ=0.000000D+00 E= 2.906090D-01 Symmetry=a" + MO Center= 8.5D-01, 6.3D-01, -2.8D-15, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 19 1.467215 3 H s 17 -1.467215 2 H s + 9 1.349686 1 C pz 38 -0.568245 6 H s + 40 0.568245 7 H s 53 -0.315874 8 S pz + 5 0.287114 1 C pz 30 0.283073 5 C pz + + Vector 22 Occ=0.000000D+00 E= 2.935514D-01 Symmetry=a' + MO Center= 1.2D-01, 1.0D+00, 1.4D-14, r^2= 5.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 2.114491 5 C s 6 -1.936747 1 C s + 17 1.074496 2 H s 19 1.074496 3 H s + 40 -1.048823 7 H s 38 -1.048823 6 H s + 8 -0.463953 1 C py 7 -0.358910 1 C px + 21 -0.268461 4 H s 29 -0.266196 5 C py + + Vector 23 Occ=0.000000D+00 E= 3.253316D-01 Symmetry=a' + MO Center= 1.4D-02, 1.9D+00, -2.9D-15, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 1.936764 4 H s 28 -1.257062 5 C px + 29 -0.910505 5 C py 40 -0.766749 7 H s + 38 -0.766749 6 H s 8 0.685765 1 C py + 27 -0.536682 5 C s 61 -0.497749 9 H s + 51 0.464278 8 S px 6 0.460965 1 C s + + Vector 24 Occ=0.000000D+00 E= 3.290884D-01 Symmetry=a" + MO Center= -6.3D-01, 1.4D+00, -3.4D-15, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 1.605249 5 C pz 40 1.581669 7 H s + 38 -1.581669 6 H s 9 -0.959733 1 C pz + 19 -0.722746 3 H s 17 0.722746 2 H s + 26 0.282979 5 C pz 53 0.156496 8 S pz + + Vector 25 Occ=0.000000D+00 E= 3.700659D-01 Symmetry=a' + MO Center= 5.1D-04, 8.8D-01, -1.2D-14, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.392489 1 C s 29 1.388827 5 C py + 7 -1.322722 1 C px 8 1.204052 1 C py + 28 -1.138604 5 C px 27 -1.091996 5 C s + 21 -0.441398 4 H s 40 -0.316483 7 H s + 38 -0.316483 6 H s 19 0.310833 3 H s + + Vector 26 Occ=0.000000D+00 E= 5.314338D-01 Symmetry=a' + MO Center= 1.9D-01, -1.3D+00, 1.1D-15, r^2= 2.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 2.903287 8 S s 46 -1.311177 8 S s + 51 1.211309 8 S px 61 -0.870661 9 H s + 8 0.769853 1 C py 19 -0.465260 3 H s + 17 -0.465260 2 H s 48 0.462977 8 S py + 28 -0.367333 5 C px 7 0.277951 1 C px + + Vector 27 Occ=0.000000D+00 E= 5.472061D-01 Symmetry=a' + MO Center= -5.8D-01, -8.5D-01, -3.9D-15, r^2= 3.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 1.031714 8 S px 47 -1.019844 8 S px + 50 -0.755163 8 S s 46 0.536078 8 S s + 28 0.336807 5 C px 27 -0.311199 5 C s + 21 0.298376 4 H s 40 0.294347 7 H s + 38 0.294347 6 H s 52 -0.265111 8 S py + center of mass -------------- @@ -1015,7 +982,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 333.412904731359 0.000000377313 0.000000000000 0.000000377313 61.659458383987 0.000000000000 0.000000000000 0.000000000000 372.875260092329 - + Mulliken analysis of the total density -------------------------------------- @@ -1030,7 +997,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 H 1 0.82 0.52 0.30 8 S 16 16.05 2.00 2.00 5.98 1.26 2.99 0.57 1.15 0.11 9 H 1 0.91 0.51 0.41 - + Mulliken analysis of the alpha density -------------------------------------- @@ -1045,7 +1012,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 H 1 0.41 0.26 0.15 8 S 16 8.03 1.00 1.00 2.99 0.63 1.50 0.28 0.58 0.06 9 H 1 0.46 0.25 0.20 - + Mulliken analysis of the beta density ------------------------------------- @@ -1060,7 +1027,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 H 1 0.41 0.26 0.15 8 S 16 8.03 1.00 1.00 2.99 0.63 1.50 0.28 0.58 0.06 9 H 1 0.46 0.25 0.20 - + Mulliken analysis of the spin density ------------------------------------- @@ -1075,42 +1042,42 @@ File balance: exchanges= 0 moved= 0 time= 0.0 7 H 1 0.00 0.00 0.00 8 S 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 H 1 0.00 0.00 0.00 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -17.000000 -17.000000 34.000000 - + 1 1 0 0 0.565400 0.282700 0.282700 0.000000 1 0 1 0 0.414333 0.207166 0.207166 0.000000 1 0 0 1 0.000000 0.000000 0.000000 0.000000 - + 2 2 0 0 -20.117201 -28.242955 -28.242955 36.368709 2 1 1 0 -1.333792 1.958183 1.958183 -5.250158 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -19.833979 -104.923369 -104.923369 190.012760 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -21.776802 -16.394591 -16.394591 11.012380 - + Parallel integral file used 23 records with 0 large values - Task times cpu: 1.1s wall: 2.2s - - + Task times cpu: 0.8s wall: 0.9s + + NWChem Input Module ------------------- - - - - + + + + NWChem Electrostatic Potential Fit Module ----------------------------------------- - - + + Atom parameters Number of atoms is 9 @@ -1151,38 +1118,38 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Recovering from shell 0 -08/09/06 13:52:57 er shell 1 of 32 -08/09/06 13:52:57 er shell 2 of 32 -08/09/06 13:52:57 er shell 3 of 32 -08/09/06 13:52:57 er shell 4 of 32 -08/09/06 13:52:57 er shell 5 of 32 -08/09/06 13:52:57 er shell 6 of 32 -08/09/06 13:52:57 er shell 7 of 32 -08/09/06 13:52:57 er shell 8 of 32 -08/09/06 13:52:57 er shell 9 of 32 -08/09/06 13:52:57 er shell 10 of 32 -08/09/06 13:52:57 er shell 11 of 32 -08/09/06 13:52:57 er shell 12 of 32 -08/09/06 13:52:57 er shell 13 of 32 -08/09/06 13:52:57 er shell 14 of 32 -08/09/06 13:52:57 er shell 15 of 32 -08/09/06 13:52:57 er shell 16 of 32 -08/09/06 13:52:57 er shell 17 of 32 -08/09/06 13:52:57 er shell 18 of 32 -08/09/06 13:52:57 er shell 19 of 32 -08/09/06 13:52:57 er shell 20 of 32 -08/09/06 13:52:57 er shell 21 of 32 -08/09/06 13:52:57 er shell 22 of 32 -08/09/06 13:52:57 er shell 23 of 32 -08/09/06 13:52:57 er shell 24 of 32 -08/09/06 13:52:57 er shell 25 of 32 -08/09/06 13:52:57 er shell 26 of 32 -08/09/06 13:52:57 er shell 27 of 32 -08/09/06 13:52:57 er shell 28 of 32 -08/09/06 13:52:57 er shell 29 of 32 -08/09/06 13:52:57 er shell 30 of 32 -08/09/06 13:52:57 er shell 31 of 32 -08/09/06 13:52:57 er shell 32 of 32 +10/25/10 15:27:43 er shell 1 of 32 +10/25/10 15:27:43 er shell 2 of 32 +10/25/10 15:27:43 er shell 3 of 32 +10/25/10 15:27:43 er shell 4 of 32 +10/25/10 15:27:43 er shell 5 of 32 +10/25/10 15:27:43 er shell 6 of 32 +10/25/10 15:27:43 er shell 7 of 32 +10/25/10 15:27:43 er shell 8 of 32 +10/25/10 15:27:43 er shell 9 of 32 +10/25/10 15:27:43 er shell 10 of 32 +10/25/10 15:27:43 er shell 11 of 32 +10/25/10 15:27:43 er shell 12 of 32 +10/25/10 15:27:43 er shell 13 of 32 +10/25/10 15:27:43 er shell 14 of 32 +10/25/10 15:27:43 er shell 15 of 32 +10/25/10 15:27:43 er shell 16 of 32 +10/25/10 15:27:43 er shell 17 of 32 +10/25/10 15:27:43 er shell 18 of 32 +10/25/10 15:27:43 er shell 19 of 32 +10/25/10 15:27:43 er shell 20 of 32 +10/25/10 15:27:43 er shell 21 of 32 +10/25/10 15:27:43 er shell 22 of 32 +10/25/10 15:27:43 er shell 23 of 32 +10/25/10 15:27:43 er shell 24 of 32 +10/25/10 15:27:43 er shell 25 of 32 +10/25/10 15:27:43 er shell 26 of 32 +10/25/10 15:27:43 er shell 27 of 32 +10/25/10 15:27:43 er shell 28 of 32 +10/25/10 15:27:43 er shell 29 of 32 +10/25/10 15:27:43 er shell 30 of 32 +10/25/10 15:27:43 er shell 31 of 32 +10/25/10 15:27:43 er shell 32 of 32 Recovery file deleted @@ -1190,7 +1157,16 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Stage 2 constraint charge 0.000000 on atoms -2H 4H Stage 2 constraint charge 0.000000 on atoms -6H 7H - Fit not completed: singular constraint matrix + Possible fit problem: singular constraint matrix + + + Possible fit problem: singular constraint matrix + + + Possible fit problem: singular constraint matrix + + + Possible fit problem: singular constraint matrix @@ -1199,35 +1175,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ESP ESP RESP RESP RESP2 constr constr constr - 1 C 0.064 0.049 0.000 0.267638 0.252124 0.254015 0.246181 1.000000 - 2 H 0.128 0.058 0.088 -0.041448 -0.034501 -0.037254 -0.032238 1.000000 - 3 H 0.128 0.058 -0.088 -0.035625 -0.034501 -0.031453 -0.032238 0.000000 - 4 H 0.013 0.260 0.000 -0.029167 -0.034501 -0.029543 -0.032238 0.000000 - 5 C -0.038 0.164 0.000 0.031671 0.050088 0.035127 0.044066 0.000000 - 6 H -0.102 0.159 0.088 0.012982 0.010532 0.012711 0.012284 0.000000 - 7 H -0.102 0.159 -0.088 0.015580 0.010532 0.015368 0.012284 0.000000 - 8 S -0.020 -0.111 0.000 -0.416104 -0.414606 -0.412627 -0.411916 0.000000 - 9 H 0.092 -0.184 0.000 0.194474 0.194833 0.193656 0.193813 0.000000 + 1 C 0.064 0.049 0.000 0.267638 0.252124 0.254015 0.246181 0.242154 + 2 H 0.128 0.058 0.088 -0.041448 -0.034501 -0.037254 -0.032238 -0.041782 + 3 H 0.128 0.058 -0.088 -0.035625 -0.034501 -0.031453 -0.032238 -0.041782 + 4 H 0.013 0.260 0.000 -0.029167 -0.034501 -0.029543 -0.032238 -0.041782 + 5 C -0.038 0.164 0.000 0.031671 0.050088 0.035127 0.044066 0.184859 + 6 H -0.102 0.159 0.088 0.012982 0.010532 0.012711 0.012284 -0.041782 + 7 H -0.102 0.159 -0.088 0.015580 0.010532 0.015368 0.012284 -0.041782 + 8 S -0.020 -0.111 0.000 -0.416104 -0.414606 -0.412627 -0.411916 -0.411916 + 9 H 0.092 -0.184 0.000 0.194474 0.194833 0.193656 0.193813 0.193813 ------------------------------------------------------------ - 0.000000 0.000000 0.000000 0.000000 2.000000 + 0.000000 0.000000 0.000000 0.000000 0.000000 - Dipole moment 0.678289 0.677767 0.677548 0.677310 0.000000 + Dipole moment 0.678289 0.677767 0.677548 0.677310 0.743051 - Quadrupole moment Qxx -2.359768 -2.318557 -2.347399 -2.312087 0.077641 - Qyy 0.866471 0.864838 0.864718 0.870050 -2.070083 - Qzz 1.493297 1.453719 1.482681 1.442037 1.992442 + Quadrupole moment Qxx -0.002909 0.022349 0.006744 0.022816 -0.710226 + Qyy 1.131341 1.097835 1.129692 1.107404 2.193735 + Qzz -1.128431 -1.120184 -1.136436 -1.130220 -1.483509 - RMS deviation kJ/mol 0.354982 0.355274 0.355014 0.355298 17.611056 + RMS deviation kJ/mol 0.354982 0.355274 0.355014 0.355298 0.367568 - RMS deviation % 140.321347 154.579091 137.668906 152.26392129002.732678 + RMS deviation % 140.321339 154.579080 137.668898 152.263910 157.971942 - Task times cpu: 0.5s wall: 0.6s - - - NWChem Input Module - ------------------- - - + Task times cpu: 0.5s wall: 0.5s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1238,12 +1208,11 @@ File balance: exchanges= 0 moved= 0 time= 0.0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 585 585 6922 2913 3952 82 0 0 -number of processes/call 1.42e+00 1.38e+00 1.16e+00 2.44e+00 0.00e+00 -bytes total: 1.36e+07 4.86e+06 3.90e+06 4.10e+04 0.00e+00 0.00e+00 -bytes remote: 8.50e+06 1.61e+06 2.71e+06 -1.14e+05 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 208256 bytes - +calls: 649 649 7450 2371 4188 82 0 1291 +number of processes/call 1.34e+00 1.46e+00 1.11e+00 2.44e+00 0.00e+00 +bytes total: 1.27e+07 4.04e+06 2.62e+06 4.10e+04 0.00e+00 1.03e+04 +bytes remote: 7.57e+06 1.59e+06 1.80e+06 -1.14e+05 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 208264 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1259,41 +1228,40 @@ MA usage statistics: maximum total M-bytes 6 23 + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 5.0" (2006), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - E. Apra, T. L. Windus, T. P. Straatsma, E. J. Bylaska, W. de Jong, K. Kowalski - S. Hirata, M. Valiev, M. T. Hackler, Y. Zhao, - R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, - V. Tipparaju, M. Krishnan, A. A. Auer, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, - B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 5.0" (2006), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - - Total times cpu: 1.7s wall: 2.9s + Total times cpu: 1.4s wall: 1.5s diff --git a/QA/tests/et_zn_dimer/et_zn_dimer.out b/QA/tests/et_zn_dimer/et_zn_dimer.out index 874e1f6ca3..4c7fe0c681 100644 --- a/QA/tests/et_zn_dimer/et_zn_dimer.out +++ b/QA/tests/et_zn_dimer/et_zn_dimer.out @@ -246,7 +246,7 @@ task scf et - Northwest Computational Chemistry Package (NWChem) 4.1 + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ @@ -254,79 +254,43 @@ task scf et Pacific Northwest National Laboratory Richland, WA 99352 - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, - 1999, 2000, 2001, 2002 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = pecos - program = nwchem - date = Mon Feb 17 07:55:45 2003 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:28:37 2010 - compiled = Fri Feb 14 14:47:44 PST 2003 - source = /home/d3k958/nwchem + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = et_zn_dimer.nw prefix = zn. - data base = ./zn.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -334,19 +298,19 @@ task scf et Memory information ------------------ - heap = 19660794 doubles = 150.0 Mbytes - stack = 6553587 doubles = 50.0 Mbytes - global = 26214404 doubles = 200.0 Mbytes (within heap+stack) - total = 26214381 doubles = 200.0 Mbytes - verify = yes - hardfail = no + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - 0 permanent = . - 0 scratch = /home/d3k958/scratch + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir @@ -355,9 +319,8 @@ task scf et ------------------- - Zn -> Zn(+) ET - -------------- - + Zn -> Zn(+) ET + -------------- Scaling coordinates for geometry "zn" by 1.889725989 (inverse scale = 0.529177249) @@ -388,6 +351,13 @@ task scf et 0.0000000000 0.0000000000 0.0000000000 + XYZ format geometry + ------------------- + 1 + zn + Zn 0.00000000 0.00000000 0.00000000 + + Scaling coordinates for geometry "zn_r10" by 1.889725989 (inverse scale = 0.529177249) @@ -435,6 +405,14 @@ task scf et 0.0000000000 0.0000000000 0.0000000000 + XYZ format geometry + ------------------- + 2 + zn_r10 + zn1 0.00000000 0.00000000 5.00000000 + zn2 0.00000000 0.00000000 -5.00000000 + + Scaling coordinates for geometry "zn_r9" by 1.889725989 (inverse scale = 0.529177249) @@ -482,6 +460,14 @@ task scf et 0.0000000000 0.0000000000 0.0000000000 + XYZ format geometry + ------------------- + 2 + zn_r9 + zn1 0.00000000 0.00000000 4.50000000 + zn2 0.00000000 0.00000000 -4.50000000 + + Scaling coordinates for geometry "zn_r8" by 1.889725989 (inverse scale = 0.529177249) @@ -529,6 +515,14 @@ task scf et 0.0000000000 0.0000000000 0.0000000000 + XYZ format geometry + ------------------- + 2 + zn_r8 + zn1 0.00000000 0.00000000 4.00000000 + zn2 0.00000000 0.00000000 -4.00000000 + + Scaling coordinates for geometry "zn_r7" by 1.889725989 (inverse scale = 0.529177249) @@ -576,6 +570,14 @@ task scf et 0.0000000000 0.0000000000 0.0000000000 + XYZ format geometry + ------------------- + 2 + zn_r7 + zn1 0.00000000 0.00000000 3.50000000 + zn2 0.00000000 0.00000000 -3.50000000 + + Scaling coordinates for geometry "zn_r6" by 1.889725989 (inverse scale = 0.529177249) @@ -623,6 +625,14 @@ task scf et 0.0000000000 0.0000000000 0.0000000000 + XYZ format geometry + ------------------- + 2 + zn_r6 + zn1 0.00000000 0.00000000 3.00000000 + zn2 0.00000000 0.00000000 -3.00000000 + + Scaling coordinates for geometry "zn_r5" by 1.889725989 (inverse scale = 0.529177249) @@ -669,8 +679,16 @@ task scf et ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - library name resolved from: environment - library file name is: + + XYZ format geometry + ------------------- + 2 + zn_r5 + zn1 0.00000000 0.00000000 2.50000000 + zn2 0.00000000 0.00000000 -2.50000000 + + library name resolved from: .nwchemrc + library file name is: Basis "ao basis" -> "" (spherical) ----- @@ -679,13 +697,13 @@ task scf et Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.20007116E+04 0.001421 - 1 S 1.23124718E+04 0.010892 + 1 S 1.23124718E+04 0.010891 1 S 2.80139442E+03 0.054057 1 S 7.90994243E+02 0.188475 1 S 2.57565511E+02 0.383465 1 S 8.88149334E+01 0.297238 - 2 S 1.71863537E+02 -0.110519 + 2 S 1.71863537E+02 -0.110518 2 S 2.03025348E+01 0.646077 2 S 8.34641231E+00 0.442201 @@ -695,7 +713,7 @@ task scf et 4 S 1.18913079E-01 1.000000 - 5 S 4.22974290E-02 1.000000 + 5 S 4.22974288E-02 1.000000 6 P 1.07151854E+03 0.009277 6 P 2.52697122E+02 0.069541 @@ -712,20 +730,20 @@ task scf et 8 D 5.31158124E+00 0.379762 8 D 1.77379049E+00 0.468990 - 9 D 5.19755837E-01 0.309071 + 9 D 5.19755837E-01 1.000000 Zn2 (Zinc) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 8.20007116E+04 0.001421 - 1 S 1.23124718E+04 0.010892 + 1 S 1.23124718E+04 0.010891 1 S 2.80139442E+03 0.054057 1 S 7.90994243E+02 0.188475 1 S 2.57565511E+02 0.383465 1 S 8.88149334E+01 0.297238 - 2 S 1.71863537E+02 -0.110519 + 2 S 1.71863537E+02 -0.110518 2 S 2.03025348E+01 0.646077 2 S 8.34641231E+00 0.442201 @@ -735,7 +753,7 @@ task scf et 4 S 1.18913079E-01 1.000000 - 5 S 4.22974290E-02 1.000000 + 5 S 4.22974288E-02 1.000000 6 P 1.07151854E+03 0.009277 6 P 2.52697122E+02 0.069541 @@ -752,7 +770,7 @@ task scf et 8 D 5.31158124E+00 0.379762 8 D 1.77379049E+00 0.468990 - 9 D 5.19755837E-01 0.309071 + 9 D 5.19755837E-01 1.000000 @@ -780,7 +798,7 @@ task scf et charge = 0.00 wavefunction = UHF input vectors = atomic - output vectors = ./zn.mo + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.mo use symmetry = F symmetry adapt = F @@ -794,7 +812,7 @@ task scf et - Forming initial guess at 2.6s + Forming initial guess at 0.1s Superposition of Atomic Density Guess @@ -812,7 +830,7 @@ task scf et LUMO = 0.179780 - Starting SCF solution at 6.0s + Starting SCF solution at 0.3s @@ -820,38 +838,41 @@ task scf et Quadratically convergent UHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Integral*density screening: 1.000E-07 ---------------------------------------------- - #quartets = 1.035E+03 #integrals = 4.349E+03 #direct = 0.0% #cached =100.0% + #quartets = 1.035D+03 #integrals = 4.349D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3k958/scratch/zn.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 206 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -1777.5602821603 2.16E-06 1.46E-06 8.1 + 1 -1777.5602821600 2.16D-06 1.46D-06 0.4 Final UHF results ------------------ - Total SCF energy = -1777.560282160313 - One electron energy = -2484.085423617023 - Two electron energy = 706.525141456710 + Total SCF energy = -1777.560282159989 + One electron energy = -2484.085423131392 + Two electron energy = 706.525140971403 Nuclear repulsion energy = 0.000000000000 Sz = 0.0000 Sz(Sz+1) = 0.0000 S^2 = 0.0000 - Time for solution = 2.4s + Time for solution = 0.1s Final alpha eigenvalues @@ -909,225 +930,227 @@ task scf et UHF Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 6 Occ=1.000000E+00 E=-5.619807E+00 - MO Center= 1.9E-16, 1.3E-17, 1.6E-17, r^2= 1.5E-01 + Vector 6 Occ=1.000000D+00 E=-5.619807D+00 + MO Center= 4.7D-17, -4.1D-17, -6.5D-17, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.089497 1 Zn s 2 -0.476143 1 Zn s - Vector 7 Occ=1.000000E+00 E=-3.824265E+00 - MO Center= -2.2E-16, -3.0E-17, -1.3E-18, r^2= 1.7E-01 + Vector 7 Occ=1.000000D+00 E=-3.824265D+00 + MO Center= -5.5D-18, -1.0D-16, 1.1D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.071732 1 Zn px 6 -0.408902 1 Zn px + 10 1.056649 1 Zn py 7 -0.403148 1 Zn py + 9 0.186484 1 Zn px - Vector 8 Occ=1.000000E+00 E=-3.824265E+00 - MO Center= -6.1E-17, -4.1E-17, -6.4E-17, r^2= 1.7E-01 + Vector 8 Occ=1.000000D+00 E=-3.824265D+00 + MO Center= 2.3D-16, 1.7D-17, -1.8D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.863998 1 Zn pz 10 -0.636638 1 Zn py - 8 -0.329644 1 Zn pz 7 0.242899 1 Zn py + 9 1.057468 1 Zn px 6 -0.403460 1 Zn px + 10 -0.183616 1 Zn py - Vector 9 Occ=1.000000E+00 E=-3.824265E+00 - MO Center= 1.6E-17, 1.4E-16, -1.3E-16, r^2= 1.7E-01 + Vector 9 Occ=1.000000D+00 E=-3.824265D+00 + MO Center= -6.8D-17, -8.4D-18, -1.6D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.862216 1 Zn py 11 0.638917 1 Zn pz - 7 -0.328965 1 Zn py 8 -0.243769 1 Zn pz + 11 1.071642 1 Zn pz 8 -0.408868 1 Zn pz - Vector 10 Occ=1.000000E+00 E=-7.666358E-01 - MO Center= 6.0E-17, -1.7E-17, 8.5E-17, r^2= 2.7E-01 + Vector 10 Occ=1.000000D+00 E=-7.666358D-01 + MO Center= -9.8D-17, 8.7D-17, 2.6D-16, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.823077 1 Zn d 0 19 0.301188 1 Zn d 0 - 16 -0.189551 1 Zn d 2 + 15 0.786937 1 Zn d 1 20 0.287963 1 Zn d 1 + 16 0.226196 1 Zn d 2 13 0.172235 1 Zn d -1 - Vector 11 Occ=1.000000E+00 E=-7.666358E-01 - MO Center= -1.6E-17, -1.1E-16, 3.1E-17, r^2= 2.7E-01 + Vector 11 Occ=1.000000D+00 E=-7.666358D-01 + MO Center= -3.2D-17, -1.5D-17, 1.2D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.823077 1 Zn d 2 21 0.301188 1 Zn d 2 - 14 0.189551 1 Zn d 0 + 12 0.830826 1 Zn d -2 17 0.304023 1 Zn d -2 - Vector 12 Occ=1.000000E+00 E=-7.666358E-01 - MO Center= -8.5E-18, 9.1E-18, 4.0E-18, r^2= 2.7E-01 + Vector 12 Occ=1.000000D+00 E=-7.666358D-01 + MO Center= -2.7D-16, -6.4D-17, -8.3D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.604400 1 Zn d -2 15 -0.556345 1 Zn d 1 - 17 0.221168 1 Zn d -2 20 -0.203583 1 Zn d 1 - 13 -0.196383 1 Zn d -1 + 16 0.695352 1 Zn d 2 13 0.385281 1 Zn d -1 + 15 -0.280053 1 Zn d 1 21 0.254449 1 Zn d 2 - Vector 13 Occ=1.000000E+00 E=-7.666358E-01 - MO Center= 8.0E-20, -2.1E-18, 5.7E-18, r^2= 2.7E-01 + Vector 13 Occ=1.000000D+00 E=-7.666358D-01 + MO Center= -4.5D-17, 3.8D-17, 3.1D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.816390 1 Zn d -1 18 0.298741 1 Zn d -1 - 15 -0.201208 1 Zn d 1 + 14 0.839885 1 Zn d 0 19 0.307338 1 Zn d 0 - Vector 14 Occ=1.000000E+00 E=-7.666358E-01 - MO Center= 5.7E-17, -4.5E-18, -9.0E-19, r^2= 2.7E-01 + Vector 14 Occ=1.000000D+00 E=-7.666358D-01 + MO Center= 1.9D-17, -2.9D-18, -4.5D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.602811 1 Zn d 1 12 0.584532 1 Zn d -2 - 20 0.220586 1 Zn d 1 17 0.213897 1 Zn d -2 + 13 0.730415 1 Zn d -1 16 -0.418488 1 Zn d 2 + 18 0.267280 1 Zn d -1 21 -0.153137 1 Zn d 2 - Vector 15 Occ=1.000000E+00 E=-2.871953E-01 - MO Center= 2.1E-18, -7.6E-19, -1.3E-18, r^2= 2.8E+00 + Vector 15 Occ=1.000000D+00 E=-2.871953D-01 + MO Center= 1.2D-18, 1.8D-19, -2.5D-19, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.708228 1 Zn s 5 0.397970 1 Zn s 3 -0.383443 1 Zn s - Vector 16 Occ=0.000000E+00 E= 1.797798E-01 - MO Center= 6.6E-18, 4.2E-19, -1.3E-17, r^2= 7.6E+00 + Vector 16 Occ=0.000000D+00 E= 1.797798D-01 + MO Center= 1.6D-17, 1.3D-18, 3.4D-18, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.810889 1 Zn s 5 -1.781841 1 Zn s 3 -0.383553 1 Zn s - Vector 17 Occ=0.000000E+00 E= 1.654713E+00 - MO Center= 3.7E-18, 2.2E-19, -2.5E-19, r^2= 8.8E-01 + Vector 17 Occ=0.000000D+00 E= 1.654713D+00 + MO Center= 8.7D-18, -7.2D-19, -1.1D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.029149 1 Zn d 0 14 -0.664296 1 Zn d 0 + 17 1.001196 1 Zn d -2 12 -0.646253 1 Zn d -2 - Vector 18 Occ=0.000000E+00 E= 1.654713E+00 - MO Center= 1.4E-18, 1.5E-18, 6.9E-22, r^2= 8.8E-01 + Vector 18 Occ=0.000000D+00 E= 1.654713D+00 + MO Center= -1.3D-19, -1.9D-18, -6.2D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.029149 1 Zn d 2 16 -0.664296 1 Zn d 2 + 20 0.947379 1 Zn d 1 15 -0.611516 1 Zn d 1 + 18 -0.364258 1 Zn d -1 13 0.235122 1 Zn d -1 + 17 -0.169090 1 Zn d -2 - Vector 19 Occ=0.000000E+00 E= 1.654713E+00 - MO Center= -8.0E-19, -4.6E-19, -7.8E-22, r^2= 8.8E-01 + Vector 19 Occ=0.000000D+00 E= 1.654713D+00 + MO Center= 3.9D-19, 2.7D-18, -2.8D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.029103 1 Zn d -2 12 -0.664267 1 Zn d -2 + 18 0.912721 1 Zn d -1 13 -0.589145 1 Zn d -1 + 20 0.351599 1 Zn d 1 21 0.316411 1 Zn d 2 + 15 -0.226951 1 Zn d 1 16 -0.204237 1 Zn d 2 - Vector 20 Occ=0.000000E+00 E= 1.654713E+00 - MO Center= -1.9E-18, 4.6E-19, -1.3E-18, r^2= 8.8E-01 + Vector 20 Occ=0.000000D+00 E= 1.654713D+00 + MO Center= -2.4D-18, -1.2D-18, -6.1D-19, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.000308 1 Zn d 1 15 -0.645680 1 Zn d 1 - 18 0.241749 1 Zn d -1 13 -0.156044 1 Zn d -1 + 21 0.967730 1 Zn d 2 16 -0.624652 1 Zn d 2 + 18 -0.269640 1 Zn d -1 13 0.174048 1 Zn d -1 + 17 -0.163326 1 Zn d -2 20 -0.151419 1 Zn d 1 - Vector 21 Occ=0.000000E+00 E= 1.654713E+00 - MO Center= -2.1E-19, -8.8E-19, 6.8E-19, r^2= 8.8E-01 + Vector 21 Occ=0.000000D+00 E= 1.654713D+00 + MO Center= 2.8D-18, 4.9D-18, 2.1D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.000345 1 Zn d -1 13 -0.645704 1 Zn d -1 - 20 -0.241781 1 Zn d 1 15 0.156065 1 Zn d 1 + 19 1.028554 1 Zn d 0 14 -0.663912 1 Zn d 0 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 6 Occ=1.000000E+00 E=-5.619807E+00 - MO Center= 1.9E-16, 1.3E-17, 1.6E-17, r^2= 1.5E-01 + Vector 6 Occ=1.000000D+00 E=-5.619807D+00 + MO Center= 4.7D-17, -4.1D-17, -6.5D-17, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.089497 1 Zn s 2 -0.476143 1 Zn s - Vector 7 Occ=1.000000E+00 E=-3.824265E+00 - MO Center= -2.2E-16, -3.0E-17, -1.3E-18, r^2= 1.7E-01 + Vector 7 Occ=1.000000D+00 E=-3.824265D+00 + MO Center= -5.5D-18, -1.0D-16, 1.1D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.071732 1 Zn px 6 -0.408902 1 Zn px + 10 1.056649 1 Zn py 7 -0.403148 1 Zn py + 9 0.186484 1 Zn px - Vector 8 Occ=1.000000E+00 E=-3.824265E+00 - MO Center= -6.1E-17, -4.1E-17, -6.4E-17, r^2= 1.7E-01 + Vector 8 Occ=1.000000D+00 E=-3.824265D+00 + MO Center= 2.3D-16, 1.7D-17, -1.8D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.863998 1 Zn pz 10 -0.636638 1 Zn py - 8 -0.329644 1 Zn pz 7 0.242899 1 Zn py + 9 1.057468 1 Zn px 6 -0.403460 1 Zn px + 10 -0.183616 1 Zn py - Vector 9 Occ=1.000000E+00 E=-3.824265E+00 - MO Center= 1.6E-17, 1.4E-16, -1.3E-16, r^2= 1.7E-01 + Vector 9 Occ=1.000000D+00 E=-3.824265D+00 + MO Center= -6.8D-17, -8.4D-18, -1.6D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.862216 1 Zn py 11 0.638917 1 Zn pz - 7 -0.328965 1 Zn py 8 -0.243769 1 Zn pz + 11 1.071642 1 Zn pz 8 -0.408868 1 Zn pz - Vector 10 Occ=1.000000E+00 E=-7.666358E-01 - MO Center= 6.0E-17, -1.7E-17, 8.5E-17, r^2= 2.7E-01 + Vector 10 Occ=1.000000D+00 E=-7.666358D-01 + MO Center= -9.8D-17, 8.7D-17, 2.6D-16, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.823077 1 Zn d 0 19 0.301188 1 Zn d 0 - 16 -0.189551 1 Zn d 2 + 15 0.786937 1 Zn d 1 20 0.287963 1 Zn d 1 + 16 0.226196 1 Zn d 2 13 0.172235 1 Zn d -1 - Vector 11 Occ=1.000000E+00 E=-7.666358E-01 - MO Center= -1.6E-17, -1.1E-16, 3.1E-17, r^2= 2.7E-01 + Vector 11 Occ=1.000000D+00 E=-7.666358D-01 + MO Center= -3.2D-17, -1.5D-17, 1.2D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.823077 1 Zn d 2 21 0.301188 1 Zn d 2 - 14 0.189551 1 Zn d 0 + 12 0.830826 1 Zn d -2 17 0.304023 1 Zn d -2 - Vector 12 Occ=1.000000E+00 E=-7.666358E-01 - MO Center= -8.5E-18, 9.1E-18, 4.0E-18, r^2= 2.7E-01 + Vector 12 Occ=1.000000D+00 E=-7.666358D-01 + MO Center= -2.7D-16, -6.4D-17, -8.3D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.604400 1 Zn d -2 15 -0.556345 1 Zn d 1 - 17 0.221168 1 Zn d -2 20 -0.203583 1 Zn d 1 - 13 -0.196383 1 Zn d -1 + 16 0.695352 1 Zn d 2 13 0.385281 1 Zn d -1 + 15 -0.280053 1 Zn d 1 21 0.254449 1 Zn d 2 - Vector 13 Occ=1.000000E+00 E=-7.666358E-01 - MO Center= 8.0E-20, -2.1E-18, 5.7E-18, r^2= 2.7E-01 + Vector 13 Occ=1.000000D+00 E=-7.666358D-01 + MO Center= -4.5D-17, 3.8D-17, 3.1D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.816390 1 Zn d -1 18 0.298741 1 Zn d -1 - 15 -0.201208 1 Zn d 1 + 14 0.839885 1 Zn d 0 19 0.307338 1 Zn d 0 - Vector 14 Occ=1.000000E+00 E=-7.666358E-01 - MO Center= 5.7E-17, -4.5E-18, -9.0E-19, r^2= 2.7E-01 + Vector 14 Occ=1.000000D+00 E=-7.666358D-01 + MO Center= 1.9D-17, -2.9D-18, -4.5D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.602811 1 Zn d 1 12 0.584532 1 Zn d -2 - 20 0.220586 1 Zn d 1 17 0.213897 1 Zn d -2 + 13 0.730415 1 Zn d -1 16 -0.418488 1 Zn d 2 + 18 0.267280 1 Zn d -1 21 -0.153137 1 Zn d 2 - Vector 15 Occ=1.000000E+00 E=-2.871953E-01 - MO Center= 2.1E-18, -7.6E-19, -1.3E-18, r^2= 2.8E+00 + Vector 15 Occ=1.000000D+00 E=-2.871953D-01 + MO Center= 1.2D-18, 1.8D-19, -2.5D-19, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.708228 1 Zn s 5 0.397970 1 Zn s 3 -0.383443 1 Zn s - Vector 16 Occ=0.000000E+00 E= 1.797798E-01 - MO Center= 6.6E-18, 4.2E-19, -1.3E-17, r^2= 7.6E+00 + Vector 16 Occ=0.000000D+00 E= 1.797798D-01 + MO Center= 1.6D-17, 1.3D-18, 3.4D-18, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.810889 1 Zn s 5 -1.781841 1 Zn s 3 -0.383553 1 Zn s - Vector 17 Occ=0.000000E+00 E= 1.654713E+00 - MO Center= 3.7E-18, 2.2E-19, -2.5E-19, r^2= 8.8E-01 + Vector 17 Occ=0.000000D+00 E= 1.654713D+00 + MO Center= 8.7D-18, -7.2D-19, -1.1D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.029149 1 Zn d 0 14 -0.664296 1 Zn d 0 + 17 1.001196 1 Zn d -2 12 -0.646253 1 Zn d -2 - Vector 18 Occ=0.000000E+00 E= 1.654713E+00 - MO Center= 1.4E-18, 1.5E-18, 6.9E-22, r^2= 8.8E-01 + Vector 18 Occ=0.000000D+00 E= 1.654713D+00 + MO Center= -1.3D-19, -1.9D-18, -6.2D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.029149 1 Zn d 2 16 -0.664296 1 Zn d 2 + 20 0.947379 1 Zn d 1 15 -0.611516 1 Zn d 1 + 18 -0.364258 1 Zn d -1 13 0.235122 1 Zn d -1 + 17 -0.169090 1 Zn d -2 - Vector 19 Occ=0.000000E+00 E= 1.654713E+00 - MO Center= -8.0E-19, -4.6E-19, -7.8E-22, r^2= 8.8E-01 + Vector 19 Occ=0.000000D+00 E= 1.654713D+00 + MO Center= 3.9D-19, 2.7D-18, -2.8D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.029103 1 Zn d -2 12 -0.664267 1 Zn d -2 + 18 0.912721 1 Zn d -1 13 -0.589145 1 Zn d -1 + 20 0.351599 1 Zn d 1 21 0.316411 1 Zn d 2 + 15 -0.226951 1 Zn d 1 16 -0.204237 1 Zn d 2 - Vector 20 Occ=0.000000E+00 E= 1.654713E+00 - MO Center= -1.9E-18, 4.6E-19, -1.3E-18, r^2= 8.8E-01 + Vector 20 Occ=0.000000D+00 E= 1.654713D+00 + MO Center= -2.4D-18, -1.2D-18, -6.1D-19, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.000308 1 Zn d 1 15 -0.645680 1 Zn d 1 - 18 0.241749 1 Zn d -1 13 -0.156044 1 Zn d -1 + 21 0.967730 1 Zn d 2 16 -0.624652 1 Zn d 2 + 18 -0.269640 1 Zn d -1 13 0.174048 1 Zn d -1 + 17 -0.163326 1 Zn d -2 20 -0.151419 1 Zn d 1 - Vector 21 Occ=0.000000E+00 E= 1.654713E+00 - MO Center= -2.1E-19, -8.8E-19, 6.8E-19, r^2= 8.8E-01 + Vector 21 Occ=0.000000D+00 E= 1.654713D+00 + MO Center= 2.8D-18, 4.9D-18, 2.1D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.000345 1 Zn d -1 13 -0.645704 1 Zn d -1 - 20 -0.241781 1 Zn d 1 15 0.156065 1 Zn d 1 + 19 1.028554 1 Zn d 0 14 -0.663912 1 Zn d 0 center of mass @@ -1187,10 +1210,10 @@ task scf et 2 0 0 2 -11.698519 -5.849259 -5.849259 0.000000 - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values - Task times cpu: 5.9s wall: 6.4s + Task times cpu: 0.4s wall: 0.4s NWChem Input Module @@ -1213,7 +1236,7 @@ task scf et charge = 1.00 wavefunction = UHF input vectors = atomic - output vectors = ./znp.mo + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znp.mo use symmetry = F symmetry adapt = F @@ -1227,7 +1250,7 @@ task scf et - Forming initial guess at 9.0s + Forming initial guess at 0.5s Superposition of Atomic Density Guess @@ -1235,19 +1258,19 @@ task scf et Sum of atomic energies: -1777.56028131 - Renormalizing density from 30.00 to 29 + Renormalizing density from 30.00 to 29 Non-variational initial energy ------------------------------ Total energy = -1741.074084 1-e energy = -2401.282625 - 2-e energy = 660.208541 + 2-e energy = 660.208540 HOMO = -0.710788 LUMO = -0.080694 - Starting SCF solution at 12.3s + Starting SCF solution at 0.7s @@ -1255,41 +1278,44 @@ task scf et Quadratically convergent UHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Integral*density screening: 1.000E-07 ---------------------------------------------- - #quartets = 1.035E+03 #integrals = 4.349E+03 #direct = 0.0% #cached =100.0% + #quartets = 1.035D+03 #integrals = 4.349D+03 #direct = 0.0% #cached =100.0% - Integral file = /home/d3k958/scratch/zn.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 206 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -1776.8117451895 2.55E+00 8.03E-01 14.1 - 2 -1777.2824064822 1.80E-01 9.88E-02 14.1 - 3 -1777.2840481104 7.05E-03 3.95E-03 14.2 - 4 -1777.2840630847 8.93E-06 4.80E-06 14.3 + 1 -1776.8117451822 2.55D+00 7.59D-01 0.7 + 2 -1777.2824064815 1.80D-01 9.88D-02 0.7 + 3 -1777.2840481096 7.05D-03 3.95D-03 0.8 + 4 -1777.2840630839 8.93D-06 4.80D-06 0.8 Final UHF results ------------------ - Total SCF energy = -1777.284063084698 - One electron energy = -2473.786405299185 - Two electron energy = 696.502342214488 + Total SCF energy = -1777.284063083935 + One electron energy = -2473.786404804419 + Two electron energy = 696.502341720485 Nuclear repulsion energy = 0.000000000000 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7503 - Time for solution = 2.6s + Time for solution = 0.2s Final alpha eigenvalues @@ -1347,236 +1373,244 @@ task scf et UHF Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 5 Occ=1.000000E+00 E=-3.925026E+01 - MO Center= 2.8E-17, 4.1E-17, 3.2E-18, r^2= 1.4E-02 + Vector 5 Occ=1.000000D+00 E=-3.925026D+01 + MO Center= 5.1D-17, 5.2D-17, 1.6D-17, r^2= 1.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.853501 1 Zn py 6 0.502892 1 Zn px + 7 0.795017 1 Zn py 6 0.568625 1 Zn px + 8 0.177858 1 Zn pz - Vector 6 Occ=1.000000E+00 E=-5.971794E+00 - MO Center= -7.2E-17, 2.4E-18, -9.2E-18, r^2= 1.5E-01 + Vector 6 Occ=1.000000D+00 E=-5.971794D+00 + MO Center= 1.2D-16, -7.6D-17, 1.6D-16, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.089570 1 Zn s 2 -0.476145 1 Zn s - Vector 7 Occ=1.000000E+00 E=-4.174605E+00 - MO Center= 1.8E-16, -1.0E-16, -2.0E-16, r^2= 1.7E-01 + Vector 7 Occ=1.000000D+00 E=-4.174605D+00 + MO Center= -3.2D-16, 3.0D-16, 1.9D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.059156 1 Zn px 6 -0.404102 1 Zn px - 10 0.171460 1 Zn py + 9 1.050216 1 Zn px 6 -0.400691 1 Zn px + 11 -0.193849 1 Zn pz - Vector 8 Occ=1.000000E+00 E=-4.174605E+00 - MO Center= -2.3E-16, 2.6E-16, 9.0E-17, r^2= 1.7E-01 + Vector 8 Occ=1.000000D+00 E=-4.174605D+00 + MO Center= -1.0D-16, -9.6D-17, 9.9D-17, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.759348 1 Zn pz 10 0.742660 1 Zn py - 8 -0.289716 1 Zn pz 7 -0.283349 1 Zn py - 9 -0.163301 1 Zn px + 10 1.002192 1 Zn py 7 -0.382369 1 Zn py + 11 0.344748 1 Zn pz 9 0.177706 1 Zn px - Vector 9 Occ=1.000000E+00 E=-4.174605E+00 - MO Center= 4.1E-17, 1.6E-17, -1.2E-17, r^2= 1.7E-01 + Vector 9 Occ=1.000000D+00 E=-4.174605D+00 + MO Center= -1.1D-18, 2.0D-16, -2.7D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.758025 1 Zn pz 10 -0.757547 1 Zn py - 8 -0.289211 1 Zn pz 7 0.289029 1 Zn py + 11 0.999196 1 Zn pz 8 -0.381225 1 Zn pz + 10 -0.368973 1 Zn py - Vector 10 Occ=1.000000E+00 E=-1.116326E+00 - MO Center= -1.4E-16, -1.1E-17, -1.2E-17, r^2= 2.7E-01 + Vector 10 Occ=1.000000D+00 E=-1.116326D+00 + MO Center= 3.7D-17, 6.4D-17, -3.8D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.682792 1 Zn d 2 14 -0.496672 1 Zn d 0 - 21 0.250310 1 Zn d 2 19 -0.182079 1 Zn d 0 + 16 0.618825 1 Zn d 2 15 0.467683 1 Zn d 1 + 14 0.236648 1 Zn d 0 12 0.234448 1 Zn d -2 + 21 0.226860 1 Zn d 2 20 0.171452 1 Zn d 1 - Vector 11 Occ=1.000000E+00 E=-1.116326E+00 - MO Center= 3.4E-18, -1.0E-16, 5.8E-17, r^2= 2.7E-01 + Vector 11 Occ=1.000000D+00 E=-1.116326D+00 + MO Center= -2.3D-17, -6.8D-17, -4.1D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.682792 1 Zn d 0 16 0.496672 1 Zn d 2 - 19 0.250310 1 Zn d 0 21 0.182079 1 Zn d 2 + 13 0.776486 1 Zn d -1 12 0.319300 1 Zn d -2 + 18 0.284659 1 Zn d -1 - Vector 12 Occ=1.000000E+00 E=-1.116326E+00 - MO Center= 7.8E-17, 8.3E-17, 1.1E-16, r^2= 2.7E-01 + Vector 12 Occ=1.000000D+00 E=-1.116326D+00 + MO Center= 7.3D-17, -2.1D-16, -6.4D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.631976 1 Zn d 1 12 -0.454367 1 Zn d -2 - 13 -0.327176 1 Zn d -1 20 0.231681 1 Zn d 1 - 17 -0.166570 1 Zn d -2 + 12 0.731660 1 Zn d -2 13 -0.330294 1 Zn d -1 + 17 0.268225 1 Zn d -2 15 -0.243982 1 Zn d 1 - Vector 13 Occ=1.000000E+00 E=-1.116326E+00 - MO Center= -1.8E-17, -2.4E-17, -5.5E-17, r^2= 2.7E-01 + Vector 13 Occ=1.000000D+00 E=-1.116326D+00 + MO Center= 2.7D-17, -9.0D-18, -8.4D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.572886 1 Zn d -2 15 0.555111 1 Zn d 1 - 13 0.276660 1 Zn d -1 17 0.210019 1 Zn d -2 - 20 0.203503 1 Zn d 1 + 14 0.565121 1 Zn d 0 15 -0.559522 1 Zn d 1 + 16 0.254396 1 Zn d 2 19 0.207172 1 Zn d 0 + 20 -0.205120 1 Zn d 1 - Vector 14 Occ=1.000000E+00 E=-1.116326E+00 - MO Center= 4.3E-17, -5.8E-17, -6.1E-17, r^2= 2.7E-01 + Vector 14 Occ=1.000000D+00 E=-1.116326D+00 + MO Center= -2.8D-17, 4.3D-18, 3.8D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.727532 1 Zn d -1 12 -0.422184 1 Zn d -2 - 18 0.266712 1 Zn d -1 17 -0.154772 1 Zn d -2 + 14 0.579865 1 Zn d 0 16 -0.505722 1 Zn d 2 + 15 0.339669 1 Zn d 1 19 0.212577 1 Zn d 0 + 21 -0.185397 1 Zn d 2 - Vector 15 Occ=1.000000E+00 E=-6.054910E-01 - MO Center= -6.1E-19, -1.9E-18, -2.2E-18, r^2= 2.2E+00 + Vector 15 Occ=1.000000D+00 E=-6.054910D-01 + MO Center= 1.3D-18, -1.9D-18, 9.3D-19, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993527 1 Zn s 3 -0.440624 1 Zn s - Vector 16 Occ=0.000000E+00 E=-3.686734E-02 - MO Center= 5.3E-18, -1.7E-17, 8.9E-18, r^2= 8.3E+00 + Vector 16 Occ=0.000000D+00 E=-3.686734D-02 + MO Center= 5.8D-18, 8.6D-18, 3.2D-18, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.822855 1 Zn s 4 -1.671471 1 Zn s 3 0.315964 1 Zn s - Vector 17 Occ=0.000000E+00 E= 1.310387E+00 - MO Center= 3.0E-18, 1.4E-18, 8.9E-19, r^2= 8.8E-01 + Vector 17 Occ=0.000000D+00 E= 1.310387D+00 + MO Center= 5.2D-19, -8.1D-18, 8.7D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.026498 1 Zn d 0 14 -0.663048 1 Zn d 0 + 18 1.003493 1 Zn d -1 13 -0.648188 1 Zn d -1 - Vector 18 Occ=0.000000E+00 E= 1.310387E+00 - MO Center= 6.7E-18, -1.8E-18, 1.9E-19, r^2= 8.8E-01 + Vector 18 Occ=0.000000D+00 E= 1.310387D+00 + MO Center= -1.8D-18, 4.4D-18, 1.6D-19, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.026498 1 Zn d 2 16 -0.663048 1 Zn d 2 + 21 1.004455 1 Zn d 2 16 -0.648810 1 Zn d 2 + 17 -0.175806 1 Zn d -2 - Vector 19 Occ=0.000000E+00 E= 1.310387E+00 - MO Center= 1.6E-18, 1.3E-18, 7.7E-21, r^2= 8.8E-01 + Vector 19 Occ=0.000000D+00 E= 1.310387D+00 + MO Center= 6.8D-18, 5.7D-19, -1.1D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.028953 1 Zn d -2 12 -0.664634 1 Zn d -2 + 17 1.002945 1 Zn d -2 12 -0.647835 1 Zn d -2 + 18 -0.164407 1 Zn d -1 21 0.159467 1 Zn d 2 - Vector 20 Occ=0.000000E+00 E= 1.310387E+00 - MO Center= -2.5E-18, 9.9E-21, 2.0E-18, r^2= 8.8E-01 + Vector 20 Occ=0.000000D+00 E= 1.310387D+00 + MO Center= 2.2D-18, -2.4D-19, 2.9D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.028996 1 Zn d 1 15 -0.664662 1 Zn d 1 + 20 1.019481 1 Zn d 1 15 -0.658516 1 Zn d 1 - Vector 21 Occ=0.000000E+00 E= 1.310387E+00 - MO Center= -1.7E-20, 1.3E-18, 1.8E-18, r^2= 8.8E-01 + Vector 21 Occ=0.000000D+00 E= 1.310387D+00 + MO Center= 3.5D-18, 2.5D-18, 2.5D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.028971 1 Zn d -1 13 -0.664645 1 Zn d -1 + 19 1.023756 1 Zn d 0 14 -0.661277 1 Zn d 0 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 5 Occ=1.000000E+00 E=-3.925014E+01 - MO Center= -2.0E-17, -6.4E-18, -2.3E-18, r^2= 1.4E-02 + Vector 5 Occ=1.000000D+00 E=-3.925014D+01 + MO Center= -1.4D-17, 7.4D-17, 7.5D-17, r^2= 1.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.992821 1 Zn px + 8 0.680200 1 Zn pz 7 0.679878 1 Zn py + 6 -0.249144 1 Zn px - Vector 6 Occ=1.000000E+00 E=-5.960098E+00 - MO Center= -8.2E-17, 2.1E-16, 3.9E-16, r^2= 1.5E-01 + Vector 6 Occ=1.000000D+00 E=-5.960098D+00 + MO Center= 1.3D-15, -1.1D-15, -8.3D-16, r^2= 1.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.089101 1 Zn s 2 -0.476158 1 Zn s - Vector 7 Occ=1.000000E+00 E=-4.171525E+00 - MO Center= 6.1E-17, 5.0E-17, -3.0E-17, r^2= 1.7E-01 + Vector 7 Occ=1.000000D+00 E=-4.171525D+00 + MO Center= -1.0D-15, -3.1D-16, -4.0D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.062024 1 Zn px 6 -0.405246 1 Zn px + 9 0.935604 1 Zn px 10 0.522705 1 Zn py + 6 -0.357006 1 Zn px 7 -0.199453 1 Zn py - Vector 8 Occ=1.000000E+00 E=-4.171525E+00 - MO Center= -1.3E-16, 2.8E-16, -7.5E-17, r^2= 1.7E-01 + Vector 8 Occ=1.000000D+00 E=-4.171525D+00 + MO Center= -1.1D-15, 1.6D-15, 1.5D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.900243 1 Zn pz 10 -0.564495 1 Zn py - 8 -0.343514 1 Zn pz 7 0.215399 1 Zn py - 9 0.160392 1 Zn px + 10 0.929047 1 Zn py 9 -0.528456 1 Zn px + 7 -0.354505 1 Zn py 6 0.201647 1 Zn px - Vector 9 Occ=1.000000E+00 E=-4.171525E+00 - MO Center= 1.6E-16, 2.5E-16, -2.1E-16, r^2= 1.7E-01 + Vector 9 Occ=1.000000D+00 E=-4.171525D+00 + MO Center= 3.9D-16, 2.4D-16, 6.9D-16, r^2= 1.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.907183 1 Zn py 11 0.575013 1 Zn pz - 7 -0.346162 1 Zn py 8 -0.219413 1 Zn pz + 11 1.065904 1 Zn pz 8 -0.406726 1 Zn pz - Vector 10 Occ=1.000000E+00 E=-1.113695E+00 - MO Center= -3.7E-17, -1.3E-16, -9.1E-18, r^2= 2.7E-01 + Vector 10 Occ=1.000000D+00 E=-1.113695D+00 + MO Center= -4.8D-16, 9.6D-17, 4.3D-16, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.819166 1 Zn d 2 21 0.290241 1 Zn d 2 - 14 -0.225925 1 Zn d 0 + 15 0.742493 1 Zn d 1 12 -0.301631 1 Zn d -2 + 13 -0.265385 1 Zn d -1 20 0.263075 1 Zn d 1 - Vector 11 Occ=1.000000E+00 E=-1.113695E+00 - MO Center= -1.0E-17, -2.9E-16, 1.1E-16, r^2= 2.7E-01 + Vector 11 Occ=1.000000D+00 E=-1.113695D+00 + MO Center= 1.6D-16, -9.2D-17, -2.0D-16, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.819166 1 Zn d 0 19 0.290241 1 Zn d 0 - 16 0.225925 1 Zn d 2 + 13 0.683410 1 Zn d -1 12 -0.499527 1 Zn d -2 + 18 0.242141 1 Zn d -1 17 -0.176989 1 Zn d -2 - Vector 12 Occ=1.000000E+00 E=-1.113695E+00 - MO Center= 5.5E-17, 4.2E-17, 9.9E-17, r^2= 2.7E-01 + Vector 12 Occ=1.000000D+00 E=-1.113695D+00 + MO Center= -1.8D-17, -3.2D-16, 3.4D-16, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.781751 1 Zn d 1 12 -0.333078 1 Zn d -2 - 20 0.276984 1 Zn d 1 + 12 0.610954 1 Zn d -2 13 0.409229 1 Zn d -1 + 15 0.405780 1 Zn d 1 17 0.216469 1 Zn d -2 - Vector 13 Occ=1.000000E+00 E=-1.113695E+00 - MO Center= 1.7E-17, -7.3E-17, 2.6E-17, r^2= 2.7E-01 + Vector 13 Occ=1.000000D+00 E=-1.113695D+00 + MO Center= 1.3D-16, -1.6D-18, 2.2D-17, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.780434 1 Zn d -2 15 0.332507 1 Zn d 1 - 17 0.276518 1 Zn d -2 + 16 0.834182 1 Zn d 2 21 0.295561 1 Zn d 2 - Vector 14 Occ=1.000000E+00 E=-1.113695E+00 - MO Center= 2.5E-18, -2.2E-16, -1.5E-16, r^2= 2.7E-01 + Vector 14 Occ=1.000000D+00 E=-1.113695D+00 + MO Center= 1.5D-16, 1.2D-17, 1.4D-18, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.848315 1 Zn d -1 18 0.300569 1 Zn d -1 + 14 0.822541 1 Zn d 0 19 0.291437 1 Zn d 0 - Vector 15 Occ=0.000000E+00 E=-2.684030E-01 - MO Center= -3.2E-17, 7.3E-17, -7.8E-20, r^2= 3.0E+00 + Vector 15 Occ=0.000000D+00 E=-2.684030D-01 + MO Center= -3.4D-17, -1.6D-17, 8.7D-18, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631932 1 Zn s 5 0.472083 1 Zn s 3 -0.367641 1 Zn s - Vector 16 Occ=0.000000E+00 E=-5.431110E-03 - MO Center= -1.4E-19, -6.2E-18, 1.2E-17, r^2= 7.4E+00 + Vector 16 Occ=0.000000D+00 E=-5.431111D-03 + MO Center= -9.8D-19, 1.2D-17, 6.6D-18, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.838896 1 Zn s 5 -1.763652 1 Zn s 3 -0.399801 1 Zn s - Vector 17 Occ=0.000000E+00 E= 1.339467E+00 - MO Center= 2.1E-18, 2.1E-18, -5.3E-19, r^2= 8.8E-01 + Vector 17 Occ=0.000000D+00 E= 1.339467D+00 + MO Center= 9.0D-19, -6.9D-19, 5.3D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 1.022676 1 Zn d 0 14 -0.652087 1 Zn d 0 + 18 1.010955 1 Zn d -1 13 -0.644613 1 Zn d -1 + 17 0.202891 1 Zn d -2 - Vector 18 Occ=0.000000E+00 E= 1.339467E+00 - MO Center= 8.0E-18, -1.5E-18, 5.0E-19, r^2= 8.8E-01 + Vector 18 Occ=0.000000D+00 E= 1.339467D+00 + MO Center= -1.1D-18, -2.0D-18, 2.3D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.022676 1 Zn d 2 16 -0.652087 1 Zn d 2 + 20 0.943707 1 Zn d 1 15 -0.601734 1 Zn d 1 + 17 0.360213 1 Zn d -2 12 -0.229682 1 Zn d -2 + 19 0.150375 1 Zn d 0 - Vector 19 Occ=0.000000E+00 E= 1.339467E+00 - MO Center= 2.1E-18, 1.7E-18, -2.4E-19, r^2= 8.8E-01 + Vector 19 Occ=0.000000D+00 E= 1.339467D+00 + MO Center= 4.5D-18, 1.0D-18, -2.7D-19, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.028146 1 Zn d -2 12 -0.655575 1 Zn d -2 + 17 0.933798 1 Zn d -2 12 -0.595416 1 Zn d -2 + 20 -0.373188 1 Zn d 1 15 0.237955 1 Zn d 1 + 18 -0.198150 1 Zn d -1 - Vector 20 Occ=0.000000E+00 E= 1.339467E+00 - MO Center= 2.3E-19, 2.1E-19, 3.6E-18, r^2= 8.8E-01 + Vector 20 Occ=0.000000D+00 E= 1.339467D+00 + MO Center= -1.7D-18, 7.1D-18, -4.1D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.980262 1 Zn d 1 15 -0.625043 1 Zn d 1 - 18 -0.315688 1 Zn d -1 13 0.201291 1 Zn d -1 + 21 0.773081 1 Zn d 2 19 0.652185 1 Zn d 0 + 16 -0.492938 1 Zn d 2 14 -0.415851 1 Zn d 0 + 20 -0.182263 1 Zn d 1 - Vector 21 Occ=0.000000E+00 E= 1.339467E+00 - MO Center= -5.3E-19, 2.6E-18, 6.6E-18, r^2= 8.8E-01 + Vector 21 Occ=0.000000D+00 E= 1.339467D+00 + MO Center= 5.3D-18, -1.8D-19, -1.9D-18, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.979209 1 Zn d -1 13 -0.624371 1 Zn d -1 - 20 0.318892 1 Zn d 1 15 -0.203334 1 Zn d 1 + 19 0.778680 1 Zn d 0 21 -0.666038 1 Zn d 2 + 14 -0.496508 1 Zn d 0 16 0.424685 1 Zn d 2 center of mass @@ -1732,10 +1766,10 @@ task scf et 2 0 0 2 -7.512170 -5.056302 -2.455868 0.000000 - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values - Task times cpu: 6.2s wall: 6.6s + Task times cpu: 0.4s wall: 0.5s NWChem Input Module @@ -1758,7 +1792,7 @@ task scf et charge = 1.00 wavefunction = UHF input vectors = fragment - output vectors = ./zna.mo + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo use symmetry = F symmetry adapt = F @@ -1772,7 +1806,7 @@ task scf et - Forming initial guess at 15.8s + Forming initial guess at 1.0s Fragment Molecular Orbital Initial Guess @@ -1823,7 +1857,7 @@ task scf et nvirtual 7 - Starting SCF solution at 15.8s + Starting SCF solution at 1.0s @@ -1831,39 +1865,42 @@ task scf et Quadratically convergent UHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Integral*density screening: 1.000E-07 ---------------------------------------------- - #quartets = 5.322E+03 #integrals = 2.182E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.322D+03 #integrals = 2.182D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3k958/scratch/zn.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 206 + Max. records in memory = 5 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8443452814 1.36E-03 4.20E-04 21.3 - 2 -3554.8443453434 2.59E-05 8.63E-06 21.5 + 1 -3554.8443452803 1.36D-03 4.45D-04 1.1 + 2 -3554.8443453423 2.59D-05 8.63D-06 1.1 Final UHF results ------------------ - Total SCF energy = -3554.844345343438 - One electron energy = -5051.536210758524 - Two electron energy = 1449.065913005113 + Total SCF energy = -3554.844345342329 + One electron energy = -5051.536209778033 + Two electron energy = 1449.065912025731 Nuclear repulsion energy = 47.625952409973 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7503 - Time for solution = 6.7s + Time for solution = 0.3s Final alpha eigenvalues @@ -1959,288 +1996,292 @@ task scf et UHF Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 19 Occ=1.000000E+00 E=-1.116325E+00 - MO Center= -8.5E-15, -6.0E-15, -5.0E+00, r^2= 2.7E-01 + Vector 19 Occ=1.000000D+00 E=-1.116325D+00 + MO Center= -6.6D-17, -2.8D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844327 2 Zn d 2 42 0.309529 2 Zn d 2 + 33 0.843670 2 Zn d -2 38 0.309288 2 Zn d -2 - Vector 20 Occ=1.000000E+00 E=-1.116325E+00 - MO Center= -7.7E-15, -6.5E-15, -5.0E+00, r^2= 2.7E-01 + Vector 20 Occ=1.000000D+00 E=-1.116325D+00 + MO Center= -3.1D-15, 2.9D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844327 2 Zn d -2 38 0.309529 2 Zn d -2 + 37 0.843670 2 Zn d 2 42 0.309288 2 Zn d 2 - Vector 21 Occ=1.000000E+00 E=-1.116325E+00 - MO Center= -3.0E-14, -1.6E-14, -5.0E+00, r^2= 2.7E-01 + Vector 21 Occ=1.000000D+00 E=-1.116325D+00 + MO Center= -1.3D-14, 3.2D-14, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.760550 2 Zn d 1 34 -0.366676 2 Zn d -1 - 41 0.278816 2 Zn d 1 + 34 0.793455 2 Zn d -1 39 0.290879 2 Zn d -1 + 36 0.288645 2 Zn d 1 - Vector 22 Occ=1.000000E+00 E=-1.116325E+00 - MO Center= 1.1E-14, -2.0E-14, -5.0E+00, r^2= 2.7E-01 + Vector 22 Occ=1.000000D+00 E=-1.116325D+00 + MO Center= 3.1D-15, -1.3D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.760550 2 Zn d -1 36 0.366676 2 Zn d 1 - 39 0.278816 2 Zn d -1 + 36 0.793455 2 Zn d 1 41 0.290879 2 Zn d 1 + 34 -0.288645 2 Zn d -1 - Vector 23 Occ=1.000000E+00 E=-1.116325E+00 - MO Center= 3.3E-15, 3.5E-14, -5.0E+00, r^2= 2.7E-01 + Vector 23 Occ=1.000000D+00 E=-1.116325D+00 + MO Center= -4.6D-15, -1.5D-14, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844327 2 Zn d 0 40 0.309529 2 Zn d 0 - Vector 24 Occ=1.000000E+00 E=-8.195813E-01 - MO Center= 3.6E-14, -3.7E-14, 5.0E+00, r^2= 2.7E-01 + Vector 24 Occ=1.000000D+00 E=-8.195813D-01 + MO Center= -6.4D-14, -1.2D-13, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844604 1 Zn d 0 19 0.309099 1 Zn d 0 - Vector 25 Occ=1.000000E+00 E=-8.195678E-01 - MO Center= -3.4E-14, 4.3E-15, 5.0E+00, r^2= 2.7E-01 + Vector 25 Occ=1.000000D+00 E=-8.195678D-01 + MO Center= -1.2D-14, 9.3D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.657002 1 Zn d 1 13 0.530774 1 Zn d -1 - 20 0.240428 1 Zn d 1 18 0.194236 1 Zn d -1 + 13 0.649788 1 Zn d -1 15 0.539580 1 Zn d 1 + 18 0.237789 1 Zn d -1 20 0.197458 1 Zn d 1 - Vector 26 Occ=1.000000E+00 E=-8.195678E-01 - MO Center= -5.0E-15, 1.0E-14, 5.0E+00, r^2= 2.7E-01 + Vector 26 Occ=1.000000D+00 E=-8.195678D-01 + MO Center= 9.5D-14, 9.0D-14, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.657002 1 Zn d -1 15 -0.530774 1 Zn d 1 - 18 0.240428 1 Zn d -1 20 -0.194236 1 Zn d 1 + 15 0.649788 1 Zn d 1 13 -0.539580 1 Zn d -1 + 20 0.237789 1 Zn d 1 18 -0.197458 1 Zn d -1 - Vector 27 Occ=1.000000E+00 E=-8.195281E-01 - MO Center= 1.6E-14, 2.0E-16, 5.0E+00, r^2= 2.7E-01 + Vector 27 Occ=1.000000D+00 E=-8.195281D-01 + MO Center= -2.5D-14, 2.5D-14, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.844638 1 Zn d 2 21 0.309044 1 Zn d 2 + 12 0.818512 1 Zn d -2 17 0.299485 1 Zn d -2 + 16 0.208454 1 Zn d 2 - Vector 28 Occ=1.000000E+00 E=-8.195281E-01 - MO Center= -1.4E-14, 2.2E-14, 5.0E+00, r^2= 2.7E-01 + Vector 28 Occ=1.000000D+00 E=-8.195281D-01 + MO Center= 5.8D-15, -6.8D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.844638 1 Zn d -2 17 0.309044 1 Zn d -2 + 16 0.818512 1 Zn d 2 21 0.299485 1 Zn d 2 + 12 -0.208454 1 Zn d -2 - Vector 29 Occ=1.000000E+00 E=-6.054906E-01 - MO Center= 5.7E-16, 3.8E-16, -5.0E+00, r^2= 2.2E+00 + Vector 29 Occ=1.000000D+00 E=-6.054906D-01 + MO Center= 3.7D-16, -2.6D-16, -5.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.993532 2 Zn s 24 -0.440625 2 Zn s - Vector 30 Occ=1.000000E+00 E=-3.401135E-01 - MO Center= 5.8E-19, -3.1E-18, 5.0E+00, r^2= 2.8E+00 + Vector 30 Occ=1.000000D+00 E=-3.401135D-01 + MO Center= 5.3D-18, -1.4D-18, 5.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.708224 1 Zn s 5 0.397974 1 Zn s 3 -0.383442 1 Zn s - Vector 31 Occ=0.000000E+00 E=-3.686848E-02 - MO Center= 4.1E-20, -3.9E-19, -5.0E+00, r^2= 8.3E+00 + Vector 31 Occ=0.000000D+00 E=-3.686848D-02 + MO Center= -1.3D-19, -3.2D-19, -5.0D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.822838 2 Zn s 25 -1.671452 2 Zn s 24 0.315960 2 Zn s - Vector 32 Occ=0.000000E+00 E= 1.268654E-01 - MO Center= 1.2E-17, -3.4E-17, 5.0E+00, r^2= 7.6E+00 + Vector 32 Occ=0.000000D+00 E= 1.268654D-01 + MO Center= 9.9D-18, 1.8D-17, 5.0D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.810883 1 Zn s 5 -1.781835 1 Zn s 3 -0.383552 1 Zn s - Vector 33 Occ=0.000000E+00 E= 1.310388E+00 - MO Center= 3.4E-17, -5.8E-18, -5.0E+00, r^2= 8.8E-01 + Vector 33 Occ=0.000000D+00 E= 1.310388D+00 + MO Center= -7.6D-16, 9.9D-16, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.029014 2 Zn d 2 37 -0.664673 2 Zn d 2 + 38 1.028518 2 Zn d -2 33 -0.664353 2 Zn d -2 - Vector 34 Occ=0.000000E+00 E= 1.310388E+00 - MO Center= -1.3E-17, 7.6E-17, -5.0E+00, r^2= 8.8E-01 + Vector 34 Occ=0.000000D+00 E= 1.310388D+00 + MO Center= -3.4D-16, -4.6D-16, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.029014 2 Zn d -2 33 -0.664673 2 Zn d -2 + 42 1.028518 2 Zn d 2 37 -0.664353 2 Zn d 2 - Vector 35 Occ=0.000000E+00 E= 1.310388E+00 - MO Center= 1.2E-14, 3.2E-14, -5.0E+00, r^2= 8.8E-01 + Vector 35 Occ=0.000000D+00 E= 1.310388D+00 + MO Center= 2.1D-14, -1.1D-15, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.961866 2 Zn d -1 34 -0.621300 2 Zn d -1 - 41 -0.365629 2 Zn d 1 36 0.236172 2 Zn d 1 + 41 1.027573 2 Zn d 1 36 -0.663743 2 Zn d 1 - Vector 36 Occ=0.000000E+00 E= 1.310388E+00 - MO Center= -2.9E-15, 1.1E-15, -5.0E+00, r^2= 8.8E-01 + Vector 36 Occ=0.000000D+00 E= 1.310388D+00 + MO Center= -1.6D-15, -3.0D-14, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.961866 2 Zn d 1 36 -0.621300 2 Zn d 1 - 39 0.365629 2 Zn d -1 34 -0.236172 2 Zn d -1 + 39 1.027573 2 Zn d -1 34 -0.663743 2 Zn d -1 - Vector 37 Occ=0.000000E+00 E= 1.310388E+00 - MO Center= 6.8E-16, -2.2E-14, -5.0E+00, r^2= 8.8E-01 + Vector 37 Occ=0.000000D+00 E= 1.310388D+00 + MO Center= 7.3D-16, -1.0D-14, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029014 2 Zn d 0 35 -0.664673 2 Zn d 0 - Vector 38 Occ=0.000000E+00 E= 1.601672E+00 - MO Center= 1.9E-17, 9.6E-18, 5.0E+00, r^2= 8.8E-01 + Vector 38 Occ=0.000000D+00 E= 1.601672D+00 + MO Center= 8.7D-17, 3.8D-17, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029143 1 Zn d 0 14 -0.664321 1 Zn d 0 - Vector 39 Occ=0.000000E+00 E= 1.601735E+00 - MO Center= 2.4E-17, -1.3E-18, 5.0E+00, r^2= 8.8E-01 + Vector 39 Occ=0.000000D+00 E= 1.601735D+00 + MO Center= 6.5D-17, 8.7D-17, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.027730 1 Zn d 1 15 -0.663394 1 Zn d 1 + 18 0.831884 1 Zn d -1 20 -0.605900 1 Zn d 1 + 13 -0.536976 1 Zn d -1 15 0.391105 1 Zn d 1 - Vector 40 Occ=0.000000E+00 E= 1.601735E+00 - MO Center= 8.7E-19, 1.9E-17, 5.0E+00, r^2= 8.8E-01 + Vector 40 Occ=0.000000D+00 E= 1.601735D+00 + MO Center= 5.1D-17, -4.0D-17, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.027730 1 Zn d -1 13 -0.663394 1 Zn d -1 + 20 0.831884 1 Zn d 1 18 0.605900 1 Zn d -1 + 15 -0.536976 1 Zn d 1 13 -0.391105 1 Zn d -1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 19 Occ=1.000000E+00 E=-1.113694E+00 - MO Center= 2.7E-14, -1.5E-15, -5.0E+00, r^2= 2.7E-01 + Vector 19 Occ=1.000000D+00 E=-1.113694D+00 + MO Center= 5.0D-15, -4.8D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.849750 2 Zn d 2 42 0.301077 2 Zn d 2 + 33 0.637581 2 Zn d -2 37 0.561753 2 Zn d 2 + 38 0.225903 2 Zn d -2 42 0.199036 2 Zn d 2 - Vector 20 Occ=1.000000E+00 E=-1.113694E+00 - MO Center= -1.9E-15, -1.2E-14, -5.0E+00, r^2= 2.7E-01 + Vector 20 Occ=1.000000D+00 E=-1.113694D+00 + MO Center= 5.2D-15, -6.2D-16, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.849750 2 Zn d -2 38 0.301077 2 Zn d -2 + 37 0.637581 2 Zn d 2 33 -0.561753 2 Zn d -2 + 42 0.225903 2 Zn d 2 38 -0.199036 2 Zn d -2 - Vector 21 Occ=1.000000E+00 E=-1.113694E+00 - MO Center= -2.2E-14, -7.8E-14, -5.0E+00, r^2= 2.7E-01 + Vector 21 Occ=1.000000D+00 E=-1.113694D+00 + MO Center= 3.1D-16, -6.6D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.811957 2 Zn d -1 39 0.287687 2 Zn d -1 - 36 -0.250604 2 Zn d 1 + 34 0.837021 2 Zn d -1 39 0.296567 2 Zn d -1 - Vector 22 Occ=1.000000E+00 E=-1.113694E+00 - MO Center= -3.1E-14, -9.1E-15, -5.0E+00, r^2= 2.7E-01 + Vector 22 Occ=1.000000D+00 E=-1.113694D+00 + MO Center= -1.1D-14, -3.6D-16, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.811957 2 Zn d 1 41 0.287687 2 Zn d 1 - 34 0.250604 2 Zn d -1 + 36 0.837021 2 Zn d 1 41 0.296567 2 Zn d 1 - Vector 23 Occ=1.000000E+00 E=-1.113694E+00 - MO Center= 2.3E-14, 5.4E-14, -5.0E+00, r^2= 2.7E-01 + Vector 23 Occ=1.000000D+00 E=-1.113694D+00 + MO Center= 2.3D-14, 9.9D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.849750 2 Zn d 0 40 0.301077 2 Zn d 0 - Vector 24 Occ=1.000000E+00 E=-8.195813E-01 - MO Center= -1.1E-14, 1.0E-14, 5.0E+00, r^2= 2.7E-01 + Vector 24 Occ=1.000000D+00 E=-8.195812D-01 + MO Center= 5.3D-14, 1.0D-13, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844604 1 Zn d 0 19 0.309099 1 Zn d 0 - Vector 25 Occ=1.000000E+00 E=-8.195678E-01 - MO Center= 6.2E-15, 3.2E-15, 5.0E+00, r^2= 2.7E-01 + Vector 25 Occ=1.000000D+00 E=-8.195678D-01 + MO Center= -1.3D-14, -1.1D-14, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.844610 1 Zn d 1 20 0.309084 1 Zn d 1 + 15 0.807816 1 Zn d 1 20 0.295619 1 Zn d 1 + 13 0.246588 1 Zn d -1 - Vector 26 Occ=1.000000E+00 E=-8.195678E-01 - MO Center= 1.4E-15, -1.3E-14, 5.0E+00, r^2= 2.7E-01 + Vector 26 Occ=1.000000D+00 E=-8.195678D-01 + MO Center= -1.1D-13, -1.3D-13, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.844610 1 Zn d -1 18 0.309084 1 Zn d -1 + 13 0.807816 1 Zn d -1 18 0.295619 1 Zn d -1 + 15 -0.246588 1 Zn d 1 - Vector 27 Occ=1.000000E+00 E=-8.195281E-01 - MO Center= 4.4E-15, 3.0E-15, 5.0E+00, r^2= 2.7E-01 + Vector 27 Occ=1.000000D+00 E=-8.195281D-01 + MO Center= 7.0D-14, 3.9D-14, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.844639 1 Zn d 2 21 0.309045 1 Zn d 2 + 12 0.844360 1 Zn d -2 17 0.308943 1 Zn d -2 - Vector 28 Occ=1.000000E+00 E=-8.195281E-01 - MO Center= -1.3E-15, -3.1E-15, 5.0E+00, r^2= 2.7E-01 + Vector 28 Occ=1.000000D+00 E=-8.195281D-01 + MO Center= -2.6D-15, -1.7D-16, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.844639 1 Zn d -2 17 0.309045 1 Zn d -2 + 16 0.844360 1 Zn d 2 21 0.308943 1 Zn d 2 - Vector 29 Occ=1.000000E+00 E=-3.401134E-01 - MO Center= 4.3E-19, -2.6E-18, 5.0E+00, r^2= 2.8E+00 + Vector 29 Occ=1.000000D+00 E=-3.401134D-01 + MO Center= 3.3D-18, -7.0D-19, 5.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.708224 1 Zn s 5 0.397974 1 Zn s 3 -0.383442 1 Zn s - Vector 30 Occ=0.000000E+00 E=-2.684025E-01 - MO Center= 2.6E-14, -4.5E-14, -5.0E+00, r^2= 3.0E+00 + Vector 30 Occ=0.000000D+00 E=-2.684025D-01 + MO Center= 1.2D-17, -8.1D-18, -5.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.631931 2 Zn s 26 0.472083 2 Zn s 24 -0.367640 2 Zn s - Vector 31 Occ=0.000000E+00 E=-5.432716E-03 - MO Center= 2.4E-14, -4.2E-14, -5.0E+00, r^2= 7.4E+00 + Vector 31 Occ=0.000000D+00 E=-5.432716D-03 + MO Center= 2.8D-18, -2.3D-18, -5.0D+00, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.838872 2 Zn s 26 -1.763625 2 Zn s - 24 -0.399797 2 Zn s + 24 -0.399796 2 Zn s - Vector 32 Occ=0.000000E+00 E= 1.268661E-01 - MO Center= 1.9E-16, -3.2E-16, 5.0E+00, r^2= 7.6E+00 + Vector 32 Occ=0.000000D+00 E= 1.268661D-01 + MO Center= 2.1D-17, -7.1D-18, 5.0D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.810876 1 Zn s 5 -1.781829 1 Zn s 3 -0.383550 1 Zn s - Vector 33 Occ=0.000000E+00 E= 1.339468E+00 - MO Center= 2.1E-16, 1.2E-17, -5.0E+00, r^2= 8.8E-01 + Vector 33 Occ=0.000000D+00 E= 1.339468D+00 + MO Center= -7.6D-16, -7.0D-18, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.031519 2 Zn d 2 37 -0.657725 2 Zn d 2 + 38 1.031451 2 Zn d -2 33 -0.657682 2 Zn d -2 - Vector 34 Occ=0.000000E+00 E= 1.339468E+00 - MO Center= -1.4E-16, -4.8E-17, -5.0E+00, r^2= 8.8E-01 + Vector 34 Occ=0.000000D+00 E= 1.339468D+00 + MO Center= 6.8D-17, -2.7D-17, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.031519 2 Zn d -2 33 -0.657725 2 Zn d -2 + 42 1.031451 2 Zn d 2 37 -0.657682 2 Zn d 2 - Vector 35 Occ=0.000000E+00 E= 1.339468E+00 - MO Center= 1.3E-15, 9.2E-15, -5.0E+00, r^2= 8.8E-01 + Vector 35 Occ=0.000000D+00 E= 1.339468D+00 + MO Center= 9.8D-17, -9.7D-16, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.020761 2 Zn d -1 34 -0.650866 2 Zn d -1 + 39 1.026433 2 Zn d -1 34 -0.654482 2 Zn d -1 - Vector 36 Occ=0.000000E+00 E= 1.339468E+00 - MO Center= 2.3E-14, -3.4E-15, -5.0E+00, r^2= 8.8E-01 + Vector 36 Occ=0.000000D+00 E= 1.339468D+00 + MO Center= 4.0D-15, 4.0D-16, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.020761 2 Zn d 1 36 -0.650866 2 Zn d 1 + 41 1.026433 2 Zn d 1 36 -0.654482 2 Zn d 1 - Vector 37 Occ=0.000000E+00 E= 1.339468E+00 - MO Center= 1.7E-14, 3.4E-15, -5.0E+00, r^2= 8.8E-01 + Vector 37 Occ=0.000000D+00 E= 1.339468D+00 + MO Center= -1.6D-14, -1.6D-15, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.031519 2 Zn d 0 35 -0.657725 2 Zn d 0 - Vector 38 Occ=0.000000E+00 E= 1.601672E+00 - MO Center= 8.4E-18, -4.5E-17, 5.0E+00, r^2= 8.8E-01 + Vector 38 Occ=0.000000D+00 E= 1.601672D+00 + MO Center= 4.8D-17, -1.2D-16, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029143 1 Zn d 0 14 -0.664321 1 Zn d 0 - Vector 39 Occ=0.000000E+00 E= 1.601735E+00 - MO Center= 6.6E-18, 2.3E-19, 5.0E+00, r^2= 8.8E-01 + Vector 39 Occ=0.000000D+00 E= 1.601735D+00 + MO Center= -1.1D-17, -1.8D-16, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.028196 1 Zn d 1 15 -0.663694 1 Zn d 1 + 18 1.027213 1 Zn d -1 13 -0.663060 1 Zn d -1 - Vector 40 Occ=0.000000E+00 E= 1.601735E+00 - MO Center= 2.7E-18, -6.0E-17, 5.0E+00, r^2= 8.8E-01 + Vector 40 Occ=0.000000D+00 E= 1.601735D+00 + MO Center= 7.4D-17, -5.1D-18, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.028196 1 Zn d -1 13 -0.663694 1 Zn d -1 + 20 1.027213 1 Zn d 1 15 -0.663060 1 Zn d 1 center of mass @@ -2484,10 +2525,10 @@ task scf et 2 0 0 2 70.065841 -2689.203834 -2597.326793 5356.596468 - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values - Task times cpu: 7.3s wall: 8.2s + Task times cpu: 0.3s wall: 0.4s NWChem Input Module @@ -2510,7 +2551,7 @@ task scf et charge = 1.00 wavefunction = UHF input vectors = fragment - output vectors = ./znb.mo + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo use symmetry = F symmetry adapt = F @@ -2524,7 +2565,7 @@ task scf et - Forming initial guess at 23.9s + Forming initial guess at 1.4s Fragment Molecular Orbital Initial Guess @@ -2575,7 +2616,7 @@ task scf et nvirtual 6 - Starting SCF solution at 24.0s + Starting SCF solution at 1.4s @@ -2583,39 +2624,42 @@ task scf et Quadratically convergent UHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Integral*density screening: 1.000E-07 ---------------------------------------------- - #quartets = 5.322E+03 #integrals = 2.182E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.322D+03 #integrals = 2.182D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3k958/scratch/zn.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 206 + Max. records in memory = 5 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8443452814 1.36E-03 4.20E-04 28.6 - 2 -3554.8443453434 2.59E-05 8.63E-06 28.8 + 1 -3554.8443452803 1.36D-03 4.45D-04 1.4 + 2 -3554.8443453423 2.59D-05 8.63D-06 1.4 Final UHF results ------------------ - Total SCF energy = -3554.844345343441 - One electron energy = -5051.536210758528 - Two electron energy = 1449.065913005114 + Total SCF energy = -3554.844345342336 + One electron energy = -5051.536209778041 + Two electron energy = 1449.065912025732 Nuclear repulsion energy = 47.625952409973 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7503 - Time for solution = 6.6s + Time for solution = 0.3s Final alpha eigenvalues @@ -2711,288 +2755,284 @@ task scf et UHF Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 19 Occ=1.000000E+00 E=-1.116325E+00 - MO Center= -1.1E-13, -9.6E-14, 5.0E+00, r^2= 2.7E-01 + Vector 19 Occ=1.000000D+00 E=-1.116325D+00 + MO Center= 5.4D-15, -5.1D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.844327 1 Zn d 2 21 0.309529 1 Zn d 2 + 12 0.837871 1 Zn d -2 17 0.307162 1 Zn d -2 - Vector 20 Occ=1.000000E+00 E=-1.116325E+00 - MO Center= 2.6E-14, 2.0E-14, 5.0E+00, r^2= 2.7E-01 + Vector 20 Occ=1.000000D+00 E=-1.116325D+00 + MO Center= -2.3D-15, -9.1D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.844327 1 Zn d -2 17 0.309529 1 Zn d -2 + 16 0.837871 1 Zn d 2 21 0.307162 1 Zn d 2 - Vector 21 Occ=1.000000E+00 E=-1.116325E+00 - MO Center= 4.7E-14, -4.1E-14, 5.0E+00, r^2= 2.7E-01 + Vector 21 Occ=1.000000D+00 E=-1.116325D+00 + MO Center= 1.0D-14, 6.0D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.822599 1 Zn d -1 18 0.301563 1 Zn d -1 - 15 0.190311 1 Zn d 1 + 15 0.835406 1 Zn d 1 20 0.306258 1 Zn d 1 - Vector 22 Occ=1.000000E+00 E=-1.116325E+00 - MO Center= 6.5E-13, 9.9E-14, 5.0E+00, r^2= 2.7E-01 + Vector 22 Occ=1.000000D+00 E=-1.116325D+00 + MO Center= -5.5D-15, -2.2D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.822599 1 Zn d 1 20 0.301563 1 Zn d 1 - 13 -0.190311 1 Zn d -1 + 13 0.835406 1 Zn d -1 18 0.306258 1 Zn d -1 - Vector 23 Occ=1.000000E+00 E=-1.116325E+00 - MO Center= -6.1E-13, 3.6E-14, 5.0E+00, r^2= 2.7E-01 + Vector 23 Occ=1.000000D+00 E=-1.116325D+00 + MO Center= 9.4D-16, 1.5D-14, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.844326 1 Zn d 0 19 0.309528 1 Zn d 0 + 14 0.844327 1 Zn d 0 19 0.309529 1 Zn d 0 - Vector 24 Occ=1.000000E+00 E=-8.195813E-01 - MO Center= -1.5E-14, 3.8E-14, -5.0E+00, r^2= 2.7E-01 + Vector 24 Occ=1.000000D+00 E=-8.195813D-01 + MO Center= 4.3D-14, -1.2D-13, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844604 2 Zn d 0 40 0.309099 2 Zn d 0 - Vector 25 Occ=1.000000E+00 E=-8.195678E-01 - MO Center= -1.5E-14, -3.3E-14, -5.0E+00, r^2= 2.7E-01 + Vector 25 Occ=1.000000D+00 E=-8.195678D-01 + MO Center= -2.7D-14, 1.2D-13, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.839225 2 Zn d -1 39 0.307113 2 Zn d -1 + 34 0.833853 2 Zn d -1 39 0.305147 2 Zn d -1 - Vector 26 Occ=1.000000E+00 E=-8.195678E-01 - MO Center= 3.1E-14, 6.4E-16, -5.0E+00, r^2= 2.7E-01 + Vector 26 Occ=1.000000D+00 E=-8.195678D-01 + MO Center= 3.9D-14, -9.3D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.839225 2 Zn d 1 41 0.307113 2 Zn d 1 + 36 0.833853 2 Zn d 1 41 0.305147 2 Zn d 1 - Vector 27 Occ=1.000000E+00 E=-8.195281E-01 - MO Center= -1.2E-14, -4.8E-15, -5.0E+00, r^2= 2.7E-01 + Vector 27 Occ=1.000000D+00 E=-8.195281D-01 + MO Center= 6.9D-15, 7.7D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844639 2 Zn d 2 42 0.309045 2 Zn d 2 + 33 0.829899 2 Zn d -2 38 0.303651 2 Zn d -2 + 37 -0.157109 2 Zn d 2 - Vector 28 Occ=1.000000E+00 E=-8.195281E-01 - MO Center= 1.1E-14, -5.8E-17, -5.0E+00, r^2= 2.7E-01 + Vector 28 Occ=1.000000D+00 E=-8.195281D-01 + MO Center= -6.1D-14, 4.4D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844639 2 Zn d -2 38 0.309045 2 Zn d -2 + 37 0.829899 2 Zn d 2 42 0.303651 2 Zn d 2 + 33 0.157109 2 Zn d -2 - Vector 29 Occ=1.000000E+00 E=-6.054906E-01 - MO Center= 1.7E-16, -2.4E-16, 5.0E+00, r^2= 2.2E+00 + Vector 29 Occ=1.000000D+00 E=-6.054906D-01 + MO Center= 4.1D-16, -6.1D-16, 5.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993532 1 Zn s 3 -0.440625 1 Zn s - Vector 30 Occ=1.000000E+00 E=-3.401135E-01 - MO Center= -4.6E-19, -2.5E-18, -5.0E+00, r^2= 2.8E+00 + Vector 30 Occ=1.000000D+00 E=-3.401135D-01 + MO Center= -1.4D-19, -8.2D-18, -5.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.708224 2 Zn s 26 0.397974 2 Zn s 24 -0.383442 2 Zn s - Vector 31 Occ=0.000000E+00 E=-3.686848E-02 - MO Center= 5.8E-15, 2.5E-16, 5.0E+00, r^2= 8.3E+00 + Vector 31 Occ=0.000000D+00 E=-3.686848D-02 + MO Center= 9.7D-15, -8.2D-15, 5.0D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.822838 1 Zn s 4 -1.671452 1 Zn s 3 0.315960 1 Zn s - Vector 32 Occ=0.000000E+00 E= 1.268654E-01 - MO Center= 8.8E-18, -6.3E-17, -5.0E+00, r^2= 7.6E+00 + Vector 32 Occ=0.000000D+00 E= 1.268654D-01 + MO Center= 1.4D-18, 1.2D-17, -5.0D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.810883 2 Zn s 26 -1.781835 2 Zn s 24 -0.383552 2 Zn s - Vector 33 Occ=0.000000E+00 E= 1.310388E+00 - MO Center= 2.9E-17, -4.3E-17, 5.0E+00, r^2= 8.8E-01 + Vector 33 Occ=0.000000D+00 E= 1.310388D+00 + MO Center= 3.6D-16, 1.0D-16, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.029014 1 Zn d 2 16 -0.664673 1 Zn d 2 + 17 1.028925 1 Zn d -2 12 -0.664616 1 Zn d -2 - Vector 34 Occ=0.000000E+00 E= 1.310388E+00 - MO Center= -8.4E-18, 1.9E-17, 5.0E+00, r^2= 8.8E-01 + Vector 34 Occ=0.000000D+00 E= 1.310388D+00 + MO Center= 6.8D-17, -3.2D-16, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.029014 1 Zn d -2 12 -0.664673 1 Zn d -2 + 21 1.028925 1 Zn d 2 16 -0.664616 1 Zn d 2 - Vector 35 Occ=0.000000E+00 E= 1.310388E+00 - MO Center= -3.8E-15, 1.4E-14, 5.0E+00, r^2= 8.8E-01 + Vector 35 Occ=0.000000D+00 E= 1.310388D+00 + MO Center= -1.4D-15, -1.2D-16, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.992844 1 Zn d -1 13 -0.641310 1 Zn d -1 - 20 0.270429 1 Zn d 1 15 -0.174679 1 Zn d 1 + 20 1.024947 1 Zn d 1 15 -0.662047 1 Zn d 1 - Vector 36 Occ=0.000000E+00 E= 1.310388E+00 - MO Center= -2.6E-15, -7.4E-16, 5.0E+00, r^2= 8.8E-01 + Vector 36 Occ=0.000000D+00 E= 1.310388D+00 + MO Center= -1.2D-18, -2.8D-16, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.992844 1 Zn d 1 15 -0.641310 1 Zn d 1 - 18 -0.270429 1 Zn d -1 13 0.174679 1 Zn d -1 + 18 1.024947 1 Zn d -1 13 -0.662047 1 Zn d -1 - Vector 37 Occ=0.000000E+00 E= 1.310388E+00 - MO Center= -3.6E-15, 6.9E-15, 5.0E+00, r^2= 8.8E-01 + Vector 37 Occ=0.000000D+00 E= 1.310388D+00 + MO Center= -7.2D-16, -4.0D-16, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029014 1 Zn d 0 14 -0.664673 1 Zn d 0 - Vector 38 Occ=0.000000E+00 E= 1.601672E+00 - MO Center= 5.0E-18, 2.1E-17, -5.0E+00, r^2= 8.8E-01 + Vector 38 Occ=0.000000D+00 E= 1.601672D+00 + MO Center= -1.6D-17, -4.1D-17, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029143 2 Zn d 0 35 -0.664321 2 Zn d 0 - Vector 39 Occ=0.000000E+00 E= 1.601735E+00 - MO Center= -1.9E-17, 1.9E-17, -5.0E+00, r^2= 8.8E-01 + Vector 39 Occ=0.000000D+00 E= 1.601735D+00 + MO Center= -3.5D-17, -6.0D-18, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.752401 2 Zn d -1 41 0.702166 2 Zn d 1 - 34 -0.485671 2 Zn d -1 36 -0.453244 2 Zn d 1 + 41 1.028420 2 Zn d 1 36 -0.663839 2 Zn d 1 - Vector 40 Occ=0.000000E+00 E= 1.601735E+00 - MO Center= 1.8E-17, 1.8E-17, -5.0E+00, r^2= 8.8E-01 + Vector 40 Occ=0.000000D+00 E= 1.601735D+00 + MO Center= -2.9D-18, -1.4D-17, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.752401 2 Zn d 1 39 -0.702166 2 Zn d -1 - 36 -0.485671 2 Zn d 1 34 0.453244 2 Zn d -1 + 39 1.028420 2 Zn d -1 34 -0.663839 2 Zn d -1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 19 Occ=1.000000E+00 E=-1.113694E+00 - MO Center= -7.4E-15, 2.2E-14, 5.0E+00, r^2= 2.7E-01 + Vector 19 Occ=1.000000D+00 E=-1.113694D+00 + MO Center= 3.6D-14, 1.4D-13, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.849750 1 Zn d 2 21 0.301077 1 Zn d 2 + 16 0.849480 1 Zn d 2 21 0.300982 1 Zn d 2 - Vector 20 Occ=1.000000E+00 E=-1.113694E+00 - MO Center= -2.6E-13, 1.6E-14, 5.0E+00, r^2= 2.7E-01 + Vector 20 Occ=1.000000D+00 E=-1.113694D+00 + MO Center= 3.1D-15, -5.7D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.849750 1 Zn d -2 17 0.301077 1 Zn d -2 + 12 0.849480 1 Zn d -2 17 0.300982 1 Zn d -2 - Vector 21 Occ=1.000000E+00 E=-1.113694E+00 - MO Center= 2.6E-13, 7.9E-15, 5.0E+00, r^2= 2.7E-01 + Vector 21 Occ=1.000000D+00 E=-1.113694D+00 + MO Center= 1.8D-14, -1.3D-13, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.849707 1 Zn d -1 18 0.301062 1 Zn d -1 + 13 0.843100 1 Zn d -1 18 0.298721 1 Zn d -1 - Vector 22 Occ=1.000000E+00 E=-1.113694E+00 - MO Center= -2.5E-14, -1.2E-15, 5.0E+00, r^2= 2.7E-01 + Vector 22 Occ=1.000000D+00 E=-1.113694D+00 + MO Center= -5.9D-14, 6.1D-16, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.849707 1 Zn d 1 20 0.301062 1 Zn d 1 + 15 0.843100 1 Zn d 1 20 0.298721 1 Zn d 1 - Vector 23 Occ=1.000000E+00 E=-1.113694E+00 - MO Center= 3.6E-14, -1.6E-14, 5.0E+00, r^2= 2.7E-01 + Vector 23 Occ=1.000000D+00 E=-1.113694D+00 + MO Center= 6.0D-15, 8.8D-15, 5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.849750 1 Zn d 0 19 0.301077 1 Zn d 0 - Vector 24 Occ=1.000000E+00 E=-8.195813E-01 - MO Center= -2.8E-14, 3.7E-14, -5.0E+00, r^2= 2.7E-01 + Vector 24 Occ=1.000000D+00 E=-8.195812D-01 + MO Center= -8.5D-14, -4.3D-14, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844604 2 Zn d 0 40 0.309099 2 Zn d 0 - Vector 25 Occ=1.000000E+00 E=-8.195678E-01 - MO Center= 2.1E-14, -3.6E-14, -5.0E+00, r^2= 2.7E-01 + Vector 25 Occ=1.000000D+00 E=-8.195678D-01 + MO Center= 1.3D-13, 1.0D-13, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.779695 2 Zn d -1 36 0.324727 2 Zn d 1 - 39 0.285328 2 Zn d -1 + 34 0.740173 2 Zn d -1 36 -0.406835 2 Zn d 1 + 39 0.270865 2 Zn d -1 - Vector 26 Occ=1.000000E+00 E=-8.195678E-01 - MO Center= 1.9E-14, 2.2E-15, -5.0E+00, r^2= 2.7E-01 + Vector 26 Occ=1.000000D+00 E=-8.195678D-01 + MO Center= 5.9D-14, -5.1D-14, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.779695 2 Zn d 1 34 -0.324727 2 Zn d -1 - 41 0.285328 2 Zn d 1 + 36 0.740173 2 Zn d 1 34 0.406835 2 Zn d -1 + 41 0.270865 2 Zn d 1 - Vector 27 Occ=1.000000E+00 E=-8.195281E-01 - MO Center= -9.9E-15, -2.8E-15, -5.0E+00, r^2= 2.7E-01 + Vector 27 Occ=1.000000D+00 E=-8.195281D-01 + MO Center= -1.0D-13, -1.0D-14, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844639 2 Zn d 2 42 0.309045 2 Zn d 2 + 33 0.837429 2 Zn d -2 38 0.306407 2 Zn d -2 - Vector 28 Occ=1.000000E+00 E=-8.195281E-01 - MO Center= -1.7E-15, -2.8E-17, -5.0E+00, r^2= 2.7E-01 + Vector 28 Occ=1.000000D+00 E=-8.195281D-01 + MO Center= -3.7D-15, 4.1D-15, -5.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844639 2 Zn d -2 38 0.309045 2 Zn d -2 + 37 0.837429 2 Zn d 2 42 0.306407 2 Zn d 2 - Vector 29 Occ=1.000000E+00 E=-3.401134E-01 - MO Center= 2.7E-19, -1.8E-18, -5.0E+00, r^2= 2.8E+00 + Vector 29 Occ=1.000000D+00 E=-3.401134D-01 + MO Center= 6.9D-19, -4.7D-18, -5.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.708224 2 Zn s 26 0.397974 2 Zn s 24 -0.383442 2 Zn s - Vector 30 Occ=0.000000E+00 E=-2.684025E-01 - MO Center= 1.2E-14, -3.0E-16, 5.0E+00, r^2= 3.0E+00 + Vector 30 Occ=0.000000D+00 E=-2.684025D-01 + MO Center= -1.8D-14, 1.7D-14, 5.0D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631931 1 Zn s 5 0.472083 1 Zn s 3 -0.367640 1 Zn s - Vector 31 Occ=0.000000E+00 E=-5.432716E-03 - MO Center= 1.1E-14, -2.9E-16, 5.0E+00, r^2= 7.4E+00 + Vector 31 Occ=0.000000D+00 E=-5.432716D-03 + MO Center= -1.7D-14, 1.5D-14, 5.0D+00, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.838872 1 Zn s 5 -1.763625 1 Zn s - 3 -0.399797 1 Zn s + 3 -0.399796 1 Zn s - Vector 32 Occ=0.000000E+00 E= 1.268661E-01 - MO Center= 1.0E-16, -4.2E-17, -5.0E+00, r^2= 7.6E+00 + Vector 32 Occ=0.000000D+00 E= 1.268661D-01 + MO Center= -1.1D-16, 1.4D-16, -5.0D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.810876 2 Zn s 26 -1.781829 2 Zn s 24 -0.383550 2 Zn s - Vector 33 Occ=0.000000E+00 E= 1.339468E+00 - MO Center= -7.3E-16, -1.7E-16, 5.0E+00, r^2= 8.8E-01 + Vector 33 Occ=0.000000D+00 E= 1.339468D+00 + MO Center= 1.0D-15, -9.0D-16, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.031519 1 Zn d 2 16 -0.657725 1 Zn d 2 + 17 1.023065 1 Zn d -2 12 -0.652335 1 Zn d -2 - Vector 34 Occ=0.000000E+00 E= 1.339468E+00 - MO Center= -1.3E-16, 2.0E-17, 5.0E+00, r^2= 8.8E-01 + Vector 34 Occ=0.000000D+00 E= 1.339468D+00 + MO Center= 6.2D-16, -1.9D-16, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.031519 1 Zn d -2 12 -0.657725 1 Zn d -2 + 21 1.023065 1 Zn d 2 16 -0.652335 1 Zn d 2 - Vector 35 Occ=0.000000E+00 E= 1.339468E+00 - MO Center= 1.8E-16, 1.0E-14, 5.0E+00, r^2= 8.8E-01 + Vector 35 Occ=0.000000D+00 E= 1.339468D+00 + MO Center= 5.9D-16, -6.3D-15, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.031514 1 Zn d -1 13 -0.657722 1 Zn d -1 + 18 1.026580 1 Zn d -1 13 -0.654576 1 Zn d -1 - Vector 36 Occ=0.000000E+00 E= 1.339468E+00 - MO Center= -6.1E-16, 1.6E-18, 5.0E+00, r^2= 8.8E-01 + Vector 36 Occ=0.000000D+00 E= 1.339468D+00 + MO Center= -4.8D-15, -4.6D-16, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.031514 1 Zn d 1 15 -0.657722 1 Zn d 1 + 20 1.026580 1 Zn d 1 15 -0.654576 1 Zn d 1 - Vector 37 Occ=0.000000E+00 E= 1.339468E+00 - MO Center= -3.2E-16, 5.5E-15, 5.0E+00, r^2= 8.8E-01 + Vector 37 Occ=0.000000D+00 E= 1.339468D+00 + MO Center= -3.1D-15, -4.4D-15, 5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.031519 1 Zn d 0 14 -0.657725 1 Zn d 0 - Vector 38 Occ=0.000000E+00 E= 1.601672E+00 - MO Center= -3.8E-17, 1.8E-18, -5.0E+00, r^2= 8.8E-01 + Vector 38 Occ=0.000000D+00 E= 1.601672D+00 + MO Center= 9.0D-18, -2.5D-16, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029143 2 Zn d 0 35 -0.664321 2 Zn d 0 - Vector 39 Occ=0.000000E+00 E= 1.601735E+00 - MO Center= 6.0E-19, 5.4E-18, -5.0E+00, r^2= 8.8E-01 + Vector 39 Occ=0.000000D+00 E= 1.601735D+00 + MO Center= -2.2D-17, -5.7D-18, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.028230 2 Zn d -1 34 -0.663717 2 Zn d -1 + 41 1.025312 2 Zn d 1 36 -0.661833 2 Zn d 1 - Vector 40 Occ=0.000000E+00 E= 1.601735E+00 - MO Center= -6.4E-17, -2.6E-18, -5.0E+00, r^2= 8.8E-01 + Vector 40 Occ=0.000000D+00 E= 1.601735D+00 + MO Center= 2.8D-17, -3.3D-16, -5.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.028230 2 Zn d 1 36 -0.663717 2 Zn d 1 + 39 1.025312 2 Zn d -1 34 -0.661833 2 Zn d -1 center of mass @@ -3236,10 +3276,10 @@ task scf et 2 0 0 2 70.065841 -2689.203834 -2597.326793 5356.596468 - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values - Task times cpu: 7.3s wall: 7.7s + Task times cpu: 0.3s wall: 0.4s NWChem Input Module @@ -3252,20 +3292,20 @@ task scf et MO vectors for reactants: zna.mo MO vectors for products : znb.mo - Electronic energy of reactants H(RR) -3602.4702977534 - Electronic energy of products H(PP) -3602.4702977534 + Electronic energy of reactants H(RR) -3602.4702977523 + Electronic energy of products H(PP) -3602.4702977523 - Reactants/Products overlap S(RP) : 1.54E-03 + Reactants/Products overlap S(RP) : -1.54D-03 Reactants/Products interaction energy: ------------------------------------- - One-electron contribution H1(RP) -7.7610756690 + One-electron contribution H1(RP) 7.7610754592 Beginning calculation of 2e contribution - Two-electron integral screening (tol2e) : 1.54E-10 + Two-electron integral screening (tol2e) : 1.54D-10 - Two-electron contribution H2(RP) 2.2248554744 - Total interaction energy H(RP) -5.5362201946 + Two-electron contribution H2(RP) -2.2248554131 + Total interaction energy H(RP) 5.5362200461 Electron Transfer Coupling Energy |V(RP)| 0.0000168572 3.700 cm-1 @@ -3273,7 +3313,7 @@ task scf et 0.011 kcal/mol - Task times cpu: 11.5s wall: 11.6s + Task times cpu: 0.5s wall: 0.5s NWChem Input Module @@ -3295,8 +3335,8 @@ task scf et beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = ./zna.mo - output vectors = ./zna.mo + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo use symmetry = F symmetry adapt = F @@ -3310,7 +3350,7 @@ task scf et - Forming initial guess at 43.2s + Forming initial guess at 2.3s Loading old vectors from job with title : @@ -3318,7 +3358,7 @@ task scf et Zn -> Zn(+) ET - Starting SCF solution at 43.3s + Starting SCF solution at 2.3s @@ -3326,39 +3366,42 @@ Zn -> Zn(+) ET Quadratically convergent UHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Integral*density screening: 1.000E-07 ---------------------------------------------- - #quartets = 5.629E+03 #integrals = 2.337E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.629D+03 #integrals = 2.337D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3k958/scratch/zn.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 206 + Max. records in memory = 5 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8443456366 2.30E-03 1.11E-03 47.6 - 2 -3554.8443457679 2.76E-05 8.81E-06 47.9 + 1 -3554.8443456354 2.30D-03 1.11D-03 2.2 + 2 -3554.8443457668 2.76D-05 8.81D-06 2.2 Final UHF results ------------------ - Total SCF energy = -3554.844345767890 - One electron energy = -5061.943312446017 - Two electron energy = 1454.181241778157 + Total SCF energy = -3554.844345766752 + One electron energy = -5061.943311465471 + Two electron energy = 1454.181240798749 Nuclear repulsion energy = 52.917724899970 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7503 - Time for solution = 6.8s + Time for solution = 0.3s Final alpha eigenvalues @@ -3454,292 +3497,288 @@ Zn -> Zn(+) ET UHF Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 19 Occ=1.000000E+00 E=-1.116322E+00 - MO Center= -8.8E-15, -5.3E-15, -4.5E+00, r^2= 2.7E-01 + Vector 19 Occ=1.000000D+00 E=-1.116322D+00 + MO Center= -4.6D-16, -1.9D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844327 2 Zn d 2 42 0.309529 2 Zn d 2 + 33 0.844052 2 Zn d -2 38 0.309428 2 Zn d -2 - Vector 20 Occ=1.000000E+00 E=-1.116322E+00 - MO Center= -5.3E-15, -8.5E-15, -4.5E+00, r^2= 2.7E-01 + Vector 20 Occ=1.000000D+00 E=-1.116322D+00 + MO Center= 2.0D-15, -1.6D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844327 2 Zn d -2 38 0.309529 2 Zn d -2 + 37 0.844052 2 Zn d 2 42 0.309428 2 Zn d 2 - Vector 21 Occ=1.000000E+00 E=-1.116322E+00 - MO Center= -7.3E-15, -2.0E-14, -4.5E+00, r^2= 2.7E-01 + Vector 21 Occ=1.000000D+00 E=-1.116322D+00 + MO Center= 3.6D-15, 9.5D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.788694 2 Zn d -1 36 -0.301411 2 Zn d 1 - 39 0.289134 2 Zn d -1 + 34 0.745473 2 Zn d -1 36 -0.396431 2 Zn d 1 + 39 0.273289 2 Zn d -1 - Vector 22 Occ=1.000000E+00 E=-1.116322E+00 - MO Center= -1.1E-14, 8.5E-15, -4.5E+00, r^2= 2.7E-01 + Vector 22 Occ=1.000000D+00 E=-1.116322D+00 + MO Center= -2.4D-14, 1.0D-14, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.788694 2 Zn d 1 34 0.301411 2 Zn d -1 - 41 0.289134 2 Zn d 1 + 36 0.745473 2 Zn d 1 34 0.396431 2 Zn d -1 + 41 0.273289 2 Zn d 1 - Vector 23 Occ=1.000000E+00 E=-1.116322E+00 - MO Center= 1.6E-15, 7.4E-15, -4.5E+00, r^2= 2.7E-01 + Vector 23 Occ=1.000000D+00 E=-1.116322D+00 + MO Center= 8.8D-16, -9.8D-16, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844327 2 Zn d 0 40 0.309529 2 Zn d 0 - Vector 24 Occ=1.000000E+00 E=-8.254761E-01 - MO Center= 4.2E-15, -2.6E-15, 4.5E+00, r^2= 2.7E-01 + Vector 24 Occ=1.000000D+00 E=-8.254761D-01 + MO Center= 2.1D-15, 1.4D-14, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844598 1 Zn d 0 19 0.309109 1 Zn d 0 - Vector 25 Occ=1.000000E+00 E=-8.254576E-01 - MO Center= 6.3E-15, 2.9E-15, 4.5E+00, r^2= 2.7E-01 + Vector 25 Occ=1.000000D+00 E=-8.254576D-01 + MO Center= 7.9D-15, 2.4D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.822220 1 Zn d -1 18 0.300895 1 Zn d -1 - 15 -0.193188 1 Zn d 1 + 13 0.821907 1 Zn d -1 18 0.300781 1 Zn d -1 + 15 0.194513 1 Zn d 1 - Vector 26 Occ=1.000000E+00 E=-8.254576E-01 - MO Center= -1.0E-14, 1.6E-14, 4.5E+00, r^2= 2.7E-01 + Vector 26 Occ=1.000000D+00 E=-8.254576D-01 + MO Center= -1.4D-13, 1.8D-14, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.822220 1 Zn d 1 20 0.300895 1 Zn d 1 - 13 0.193188 1 Zn d -1 + 15 0.821907 1 Zn d 1 20 0.300781 1 Zn d 1 + 13 -0.194513 1 Zn d -1 - Vector 27 Occ=1.000000E+00 E=-8.254031E-01 - MO Center= 1.9E-15, 4.4E-16, 4.5E+00, r^2= 2.7E-01 + Vector 27 Occ=1.000000D+00 E=-8.254031D-01 + MO Center= 1.1D-15, 1.2D-14, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.844645 1 Zn d 2 21 0.309035 1 Zn d 2 + 12 0.844611 1 Zn d -2 17 0.309023 1 Zn d -2 - Vector 28 Occ=1.000000E+00 E=-8.254031E-01 - MO Center= -2.5E-15, -1.6E-14, 4.5E+00, r^2= 2.7E-01 + Vector 28 Occ=1.000000D+00 E=-8.254031D-01 + MO Center= 1.3D-13, -4.6D-14, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.844645 1 Zn d -2 17 0.309035 1 Zn d -2 + 16 0.844611 1 Zn d 2 21 0.309023 1 Zn d 2 - Vector 29 Occ=1.000000E+00 E=-6.054877E-01 - MO Center= 5.3E-16, 5.0E-16, -4.5E+00, r^2= 2.2E+00 + Vector 29 Occ=1.000000D+00 E=-6.054877D-01 + MO Center= 3.7D-16, -2.6D-16, -4.5D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.993531 2 Zn s 24 -0.440625 2 Zn s - Vector 30 Occ=1.000000E+00 E=-3.459969E-01 - MO Center= -1.9E-18, -1.8E-18, 4.5E+00, r^2= 2.8E+00 + Vector 30 Occ=1.000000D+00 E=-3.459969D-01 + MO Center= 1.8D-18, -2.9D-18, 4.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.708226 1 Zn s 5 0.397971 1 Zn s 3 -0.383442 1 Zn s - Vector 31 Occ=0.000000E+00 E=-3.688090E-02 - MO Center= 3.9E-16, 1.7E-17, -4.5E+00, r^2= 8.3E+00 + Vector 31 Occ=0.000000D+00 E=-3.688090D-02 + MO Center= 1.8D-17, -1.4D-17, -4.5D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.822640 2 Zn s 25 -1.671276 2 Zn s 24 0.315929 2 Zn s - Vector 32 Occ=0.000000E+00 E= 1.210241E-01 - MO Center= -5.4E-16, -5.5E-17, 4.5E+00, r^2= 7.6E+00 + Vector 32 Occ=0.000000D+00 E= 1.210241D-01 + MO Center= -1.7D-17, 4.0D-17, 4.5D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.810809 1 Zn s 5 -1.781799 1 Zn s 3 -0.383529 1 Zn s - Vector 33 Occ=0.000000E+00 E= 1.310391E+00 - MO Center= 4.3E-17, -6.4E-19, -4.5E+00, r^2= 8.8E-01 + Vector 33 Occ=0.000000D+00 E= 1.310391D+00 + MO Center= -8.2D-16, 9.7D-16, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.029014 2 Zn d 2 37 -0.664673 2 Zn d 2 + 38 1.029011 2 Zn d -2 33 -0.664671 2 Zn d -2 - Vector 34 Occ=0.000000E+00 E= 1.310391E+00 - MO Center= -2.5E-18, 8.1E-17, -4.5E+00, r^2= 8.8E-01 + Vector 34 Occ=0.000000D+00 E= 1.310391D+00 + MO Center= -3.0D-16, -4.4D-16, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.029014 2 Zn d -2 33 -0.664673 2 Zn d -2 + 42 1.029011 2 Zn d 2 37 -0.664671 2 Zn d 2 - Vector 35 Occ=0.000000E+00 E= 1.310391E+00 - MO Center= 2.2E-14, 1.7E-14, -4.5E+00, r^2= 8.8E-01 + Vector 35 Occ=0.000000D+00 E= 1.310391D+00 + MO Center= 9.9D-16, -3.2D-14, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.814106 2 Zn d 1 39 -0.629366 2 Zn d -1 - 36 -0.525857 2 Zn d 1 34 0.406527 2 Zn d -1 + 39 1.028533 2 Zn d -1 34 -0.664362 2 Zn d -1 - Vector 36 Occ=0.000000E+00 E= 1.310391E+00 - MO Center= -1.3E-14, 1.7E-14, -4.5E+00, r^2= 8.8E-01 + Vector 36 Occ=0.000000D+00 E= 1.310391D+00 + MO Center= 1.8D-14, 5.6D-16, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.814106 2 Zn d -1 41 0.629366 2 Zn d 1 - 34 -0.525857 2 Zn d -1 36 -0.406527 2 Zn d 1 + 41 1.028533 2 Zn d 1 36 -0.664362 2 Zn d 1 - Vector 37 Occ=0.000000E+00 E= 1.310391E+00 - MO Center= -4.1E-15, -4.8E-15, -4.5E+00, r^2= 8.8E-01 + Vector 37 Occ=0.000000D+00 E= 1.310391D+00 + MO Center= 4.3D-16, -1.0D-14, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029014 2 Zn d 0 35 -0.664673 2 Zn d 0 - Vector 38 Occ=0.000000E+00 E= 1.595741E+00 - MO Center= 1.8E-17, 9.3E-18, 4.5E+00, r^2= 8.8E-01 + Vector 38 Occ=0.000000D+00 E= 1.595741D+00 + MO Center= 8.6D-17, 4.0D-17, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029140 1 Zn d 0 14 -0.664329 1 Zn d 0 - Vector 39 Occ=0.000000E+00 E= 1.595828E+00 - MO Center= -3.7E-19, 1.8E-17, 4.5E+00, r^2= 8.8E-01 + Vector 39 Occ=0.000000D+00 E= 1.595828D+00 + MO Center= 8.2D-17, -3.5D-17, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.028523 1 Zn d -1 13 -0.663910 1 Zn d -1 + 20 0.946492 1 Zn d 1 15 -0.610959 1 Zn d 1 + 18 0.404099 1 Zn d -1 13 -0.260845 1 Zn d -1 - Vector 40 Occ=0.000000E+00 E= 1.595828E+00 - MO Center= 2.7E-17, 1.1E-18, 4.5E+00, r^2= 8.8E-01 + Vector 40 Occ=0.000000D+00 E= 1.595828D+00 + MO Center= 3.5D-17, 8.2D-17, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.028523 1 Zn d 1 15 -0.663910 1 Zn d 1 + 18 0.946492 1 Zn d -1 13 -0.610959 1 Zn d -1 + 20 -0.404099 1 Zn d 1 15 0.260845 1 Zn d 1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 19 Occ=1.000000E+00 E=-1.113691E+00 - MO Center= 1.2E-14, 1.1E-15, -4.5E+00, r^2= 2.7E-01 + Vector 19 Occ=1.000000D+00 E=-1.113691D+00 + MO Center= 4.9D-15, -3.1D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.849750 2 Zn d 2 42 0.301077 2 Zn d 2 + 33 0.849663 2 Zn d -2 38 0.301046 2 Zn d -2 - Vector 20 Occ=1.000000E+00 E=-1.113691E+00 - MO Center= -2.1E-15, -4.1E-15, -4.5E+00, r^2= 2.7E-01 + Vector 20 Occ=1.000000D+00 E=-1.113691D+00 + MO Center= 7.1D-15, -4.9D-16, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.849750 2 Zn d -2 38 0.301077 2 Zn d -2 + 37 0.849663 2 Zn d 2 42 0.301046 2 Zn d 2 - Vector 21 Occ=1.000000E+00 E=-1.113691E+00 - MO Center= -4.3E-15, -4.3E-14, -4.5E+00, r^2= 2.7E-01 + Vector 21 Occ=1.000000D+00 E=-1.113691D+00 + MO Center= 1.1D-15, -4.7D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.844783 2 Zn d -1 39 0.299317 2 Zn d -1 + 34 0.840863 2 Zn d -1 39 0.297928 2 Zn d -1 - Vector 22 Occ=1.000000E+00 E=-1.113691E+00 - MO Center= -2.0E-14, -2.3E-15, -4.5E+00, r^2= 2.7E-01 + Vector 22 Occ=1.000000D+00 E=-1.113691D+00 + MO Center= -7.9D-15, 1.8D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.844783 2 Zn d 1 41 0.299317 2 Zn d 1 + 36 0.840863 2 Zn d 1 41 0.297928 2 Zn d 1 - Vector 23 Occ=1.000000E+00 E=-1.113691E+00 - MO Center= 2.6E-15, 2.4E-14, -4.5E+00, r^2= 2.7E-01 + Vector 23 Occ=1.000000D+00 E=-1.113691D+00 + MO Center= 1.8D-14, 3.5D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.849750 2 Zn d 0 40 0.301077 2 Zn d 0 - Vector 24 Occ=1.000000E+00 E=-8.254761E-01 - MO Center= 1.3E-14, 5.9E-15, 4.5E+00, r^2= 2.7E-01 + Vector 24 Occ=1.000000D+00 E=-8.254761D-01 + MO Center= -6.9D-15, 7.6D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844598 1 Zn d 0 19 0.309108 1 Zn d 0 - Vector 25 Occ=1.000000E+00 E=-8.254576E-01 - MO Center= -1.3E-14, 1.7E-16, 4.5E+00, r^2= 2.7E-01 + Vector 25 Occ=1.000000D+00 E=-8.254576D-01 + MO Center= 3.2D-15, 2.0D-14, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.825574 1 Zn d 1 20 0.302123 1 Zn d 1 - 13 0.178309 1 Zn d -1 + 15 0.842032 1 Zn d 1 20 0.308146 1 Zn d 1 - Vector 26 Occ=1.000000E+00 E=-8.254576E-01 - MO Center= -1.9E-15, -7.9E-15, 4.5E+00, r^2= 2.7E-01 + Vector 26 Occ=1.000000D+00 E=-8.254576D-01 + MO Center= -1.4D-14, -1.7D-14, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.825574 1 Zn d -1 18 0.302123 1 Zn d -1 - 15 -0.178309 1 Zn d 1 + 13 0.842032 1 Zn d -1 18 0.308146 1 Zn d -1 - Vector 27 Occ=1.000000E+00 E=-8.254030E-01 - MO Center= 2.1E-15, 1.3E-16, 4.5E+00, r^2= 2.7E-01 + Vector 27 Occ=1.000000D+00 E=-8.254030D-01 + MO Center= 1.0D-14, -2.2D-14, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.844645 1 Zn d 2 21 0.309035 1 Zn d 2 + 12 0.832912 1 Zn d -2 17 0.304742 1 Zn d -2 - Vector 28 Occ=1.000000E+00 E=-8.254030E-01 - MO Center= -3.6E-16, 1.8E-15, 4.5E+00, r^2= 2.7E-01 + Vector 28 Occ=1.000000D+00 E=-8.254030D-01 + MO Center= 6.4D-15, 1.0D-14, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.844645 1 Zn d -2 17 0.309035 1 Zn d -2 + 16 0.832912 1 Zn d 2 21 0.304742 1 Zn d 2 - Vector 29 Occ=1.000000E+00 E=-3.459936E-01 - MO Center= 1.9E-18, -1.9E-19, 4.5E+00, r^2= 2.8E+00 + Vector 29 Occ=1.000000D+00 E=-3.459936D-01 + MO Center= 4.2D-18, 1.0D-18, 4.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.708215 1 Zn s 5 0.397975 1 Zn s 3 -0.383438 1 Zn s - Vector 30 Occ=0.000000E+00 E=-2.684019E-01 - MO Center= 2.5E-14, -4.5E-14, -4.5E+00, r^2= 3.0E+00 + Vector 30 Occ=0.000000D+00 E=-2.684019D-01 + MO Center= 7.5D-17, -2.8D-17, -4.5D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.631928 2 Zn s 26 0.472081 2 Zn s 24 -0.367638 2 Zn s - Vector 31 Occ=0.000000E+00 E=-5.451905E-03 - MO Center= 2.3E-14, -4.1E-14, -4.5E+00, r^2= 7.4E+00 + Vector 31 Occ=0.000000D+00 E=-5.451905D-03 + MO Center= 1.3D-16, -4.0D-17, -4.5D+00, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.838587 2 Zn s 26 -1.763320 2 Zn s 24 -0.399741 2 Zn s - Vector 32 Occ=0.000000E+00 E= 1.210327E-01 - MO Center= 1.3E-15, -1.1E-15, 4.5E+00, r^2= 7.7E+00 + Vector 32 Occ=0.000000D+00 E= 1.210327D-01 + MO Center= -5.2D-17, 1.5D-17, 4.5D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.810731 1 Zn s 5 -1.781726 1 Zn s 3 -0.383511 1 Zn s - Vector 33 Occ=0.000000E+00 E= 1.339471E+00 - MO Center= 1.8E-16, 5.8E-18, -4.5E+00, r^2= 8.8E-01 + Vector 33 Occ=0.000000D+00 E= 1.339471D+00 + MO Center= -7.6D-16, -1.8D-17, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.031519 2 Zn d 2 37 -0.657725 2 Zn d 2 + 38 1.031515 2 Zn d -2 33 -0.657723 2 Zn d -2 - Vector 34 Occ=0.000000E+00 E= 1.339471E+00 - MO Center= -1.4E-16, -4.2E-17, -4.5E+00, r^2= 8.8E-01 + Vector 34 Occ=0.000000D+00 E= 1.339471D+00 + MO Center= 6.6D-17, -2.1D-17, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.031519 2 Zn d -2 33 -0.657725 2 Zn d -2 + 42 1.031515 2 Zn d 2 37 -0.657723 2 Zn d 2 - Vector 35 Occ=0.000000E+00 E= 1.339471E+00 - MO Center= 1.9E-15, 1.0E-14, -4.5E+00, r^2= 8.8E-01 + Vector 35 Occ=0.000000D+00 E= 1.339471D+00 + MO Center= 3.3D-17, -8.0D-16, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.014747 2 Zn d -1 34 -0.647031 2 Zn d -1 - 41 -0.185251 2 Zn d 1 + 39 1.030863 2 Zn d -1 34 -0.657307 2 Zn d -1 - Vector 36 Occ=0.000000E+00 E= 1.339471E+00 - MO Center= 2.2E-14, -4.1E-15, -4.5E+00, r^2= 8.8E-01 + Vector 36 Occ=0.000000D+00 E= 1.339471D+00 + MO Center= 4.2D-15, 1.5D-16, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.014747 2 Zn d 1 36 -0.647031 2 Zn d 1 - 39 0.185251 2 Zn d -1 + 41 1.030863 2 Zn d 1 36 -0.657307 2 Zn d 1 - Vector 37 Occ=0.000000E+00 E= 1.339471E+00 - MO Center= 1.7E-14, 3.1E-15, -4.5E+00, r^2= 8.8E-01 + Vector 37 Occ=0.000000D+00 E= 1.339471D+00 + MO Center= -1.7D-14, -1.5D-15, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.031519 2 Zn d 0 35 -0.657725 2 Zn d 0 - Vector 38 Occ=0.000000E+00 E= 1.595741E+00 - MO Center= 8.0E-18, -4.4E-17, 4.5E+00, r^2= 8.8E-01 + Vector 38 Occ=0.000000D+00 E= 1.595741D+00 + MO Center= 4.4D-17, -1.2D-16, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029140 1 Zn d 0 14 -0.664329 1 Zn d 0 - Vector 39 Occ=0.000000E+00 E= 1.595829E+00 - MO Center= -2.6E-17, -2.5E-17, 4.5E+00, r^2= 8.8E-01 + Vector 39 Occ=0.000000D+00 E= 1.595829D+00 + MO Center= 1.0D-16, -2.1D-17, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.735421 1 Zn d 1 18 -0.719929 1 Zn d -1 - 15 -0.474714 1 Zn d 1 13 0.464713 1 Zn d -1 + 20 1.006463 1 Zn d 1 15 -0.649671 1 Zn d 1 + 18 0.214880 1 Zn d -1 - Vector 40 Occ=0.000000E+00 E= 1.595829E+00 - MO Center= 3.5E-17, -3.6E-17, 4.5E+00, r^2= 8.8E-01 + Vector 40 Occ=0.000000D+00 E= 1.595829D+00 + MO Center= -3.1D-17, -1.6D-16, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.735421 1 Zn d -1 20 0.719929 1 Zn d 1 - 13 -0.474714 1 Zn d -1 15 -0.464713 1 Zn d 1 + 18 1.006463 1 Zn d -1 13 -0.649671 1 Zn d -1 + 20 -0.214880 1 Zn d 1 center of mass @@ -3983,10 +4022,10 @@ Zn -> Zn(+) ET 2 0 0 2 53.103529 -2180.327117 -2105.412493 4338.843139 - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values - Task times cpu: 7.5s wall: 9.1s + Task times cpu: 0.3s wall: 0.4s NWChem Input Module @@ -4008,8 +4047,8 @@ Zn -> Zn(+) ET beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = ./znb.mo - output vectors = ./znb.mo + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo use symmetry = F symmetry adapt = F @@ -4023,7 +4062,7 @@ Zn -> Zn(+) ET - Forming initial guess at 52.3s + Forming initial guess at 2.7s Loading old vectors from job with title : @@ -4031,7 +4070,7 @@ Zn -> Zn(+) ET Zn -> Zn(+) ET - Starting SCF solution at 52.3s + Starting SCF solution at 2.7s @@ -4039,39 +4078,42 @@ Zn -> Zn(+) ET Quadratically convergent UHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Integral*density screening: 1.000E-07 ---------------------------------------------- - #quartets = 5.629E+03 #integrals = 2.337E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.629D+03 #integrals = 2.337D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3k958/scratch/zn.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 206 + Max. records in memory = 5 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8443456366 2.30E-03 1.11E-03 55.0 - 2 -3554.8443457679 2.76E-05 8.81E-06 55.3 + 1 -3554.8443456354 2.30D-03 1.11D-03 2.5 + 2 -3554.8443457668 2.76D-05 8.81D-06 2.6 Final UHF results ------------------ - Total SCF energy = -3554.844345767890 - One electron energy = -5061.943312446016 - Two electron energy = 1454.181241778156 + Total SCF energy = -3554.844345766752 + One electron energy = -5061.943311465471 + Two electron energy = 1454.181240798749 Nuclear repulsion energy = 52.917724899970 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7503 - Time for solution = 6.7s + Time for solution = 0.3s Final alpha eigenvalues @@ -4167,286 +4209,290 @@ Zn -> Zn(+) ET UHF Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 19 Occ=1.000000E+00 E=-1.116322E+00 - MO Center= -1.5E-14, 2.0E-13, 4.5E+00, r^2= 2.7E-01 + Vector 19 Occ=1.000000D+00 E=-1.116322D+00 + MO Center= 2.5D-15, -2.4D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.844327 1 Zn d 2 21 0.309529 1 Zn d 2 + 12 0.840119 1 Zn d -2 17 0.307986 1 Zn d -2 - Vector 20 Occ=1.000000E+00 E=-1.116322E+00 - MO Center= 8.9E-15, 5.5E-16, 4.5E+00, r^2= 2.7E-01 + Vector 20 Occ=1.000000D+00 E=-1.116322D+00 + MO Center= 4.2D-15, -2.9D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.844327 1 Zn d -2 17 0.309529 1 Zn d -2 + 16 0.840119 1 Zn d 2 21 0.307986 1 Zn d 2 - Vector 21 Occ=1.000000E+00 E=-1.116322E+00 - MO Center= -1.9E-14, -3.0E-13, 4.5E+00, r^2= 2.7E-01 + Vector 21 Occ=1.000000D+00 E=-1.116322D+00 + MO Center= -2.2D-15, 3.5D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.802750 1 Zn d -1 18 0.294287 1 Zn d -1 - 15 0.261687 1 Zn d 1 + 13 0.706743 1 Zn d -1 15 -0.461955 1 Zn d 1 + 18 0.259090 1 Zn d -1 20 -0.169352 1 Zn d 1 - Vector 22 Occ=1.000000E+00 E=-1.116322E+00 - MO Center= 6.4E-15, -3.6E-14, 4.5E+00, r^2= 2.7E-01 + Vector 22 Occ=1.000000D+00 E=-1.116322D+00 + MO Center= -1.7D-15, 4.0D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.802750 1 Zn d 1 20 0.294287 1 Zn d 1 - 13 -0.261687 1 Zn d -1 + 15 0.706743 1 Zn d 1 13 0.461955 1 Zn d -1 + 20 0.259090 1 Zn d 1 18 0.169352 1 Zn d -1 - Vector 23 Occ=1.000000E+00 E=-1.116322E+00 - MO Center= 2.3E-14, 1.6E-13, 4.5E+00, r^2= 2.7E-01 + Vector 23 Occ=1.000000D+00 E=-1.116322D+00 + MO Center= 6.2D-15, 2.7D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844327 1 Zn d 0 19 0.309529 1 Zn d 0 - Vector 24 Occ=1.000000E+00 E=-8.254761E-01 - MO Center= 4.0E-15, 4.8E-16, -4.5E+00, r^2= 2.7E-01 + Vector 24 Occ=1.000000D+00 E=-8.254761D-01 + MO Center= -1.1D-14, -1.5D-14, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844598 2 Zn d 0 40 0.309109 2 Zn d 0 - Vector 25 Occ=1.000000E+00 E=-8.254576E-01 - MO Center= 1.3E-15, -4.5E-15, -4.5E+00, r^2= 2.7E-01 + Vector 25 Occ=1.000000D+00 E=-8.254576D-01 + MO Center= -6.5D-15, 6.0D-14, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.722683 2 Zn d 1 34 0.437146 2 Zn d -1 - 41 0.264469 2 Zn d 1 39 0.159976 2 Zn d -1 + 34 0.842261 2 Zn d -1 39 0.308229 2 Zn d -1 - Vector 26 Occ=1.000000E+00 E=-8.254576E-01 - MO Center= -5.4E-14, -2.5E-14, -4.5E+00, r^2= 2.7E-01 + Vector 26 Occ=1.000000D+00 E=-8.254576D-01 + MO Center= -1.5D-15, 3.0D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.722683 2 Zn d -1 36 -0.437146 2 Zn d 1 - 39 0.264469 2 Zn d -1 41 -0.159976 2 Zn d 1 + 36 0.842261 2 Zn d 1 41 0.308229 2 Zn d 1 - Vector 27 Occ=1.000000E+00 E=-8.254031E-01 - MO Center= 3.6E-15, -6.6E-15, -4.5E+00, r^2= 2.7E-01 + Vector 27 Occ=1.000000D+00 E=-8.254031D-01 + MO Center= 9.0D-15, -1.6D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844645 2 Zn d 2 42 0.309035 2 Zn d 2 + 33 0.844620 2 Zn d -2 38 0.309026 2 Zn d -2 - Vector 28 Occ=1.000000E+00 E=-8.254031E-01 - MO Center= 4.4E-14, 3.5E-14, -4.5E+00, r^2= 2.7E-01 + Vector 28 Occ=1.000000D+00 E=-8.254031D-01 + MO Center= 1.0D-14, -4.6D-14, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844645 2 Zn d -2 38 0.309035 2 Zn d -2 + 37 0.844620 2 Zn d 2 42 0.309026 2 Zn d 2 - Vector 29 Occ=1.000000E+00 E=-6.054877E-01 - MO Center= -9.0E-17, -1.4E-16, 4.5E+00, r^2= 2.2E+00 + Vector 29 Occ=1.000000D+00 E=-6.054877D-01 + MO Center= 4.9D-16, -4.5D-16, 4.5D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993531 1 Zn s 3 -0.440625 1 Zn s - Vector 30 Occ=1.000000E+00 E=-3.459969E-01 - MO Center= -3.4E-19, -3.0E-18, -4.5E+00, r^2= 2.8E+00 + Vector 30 Occ=1.000000D+00 E=-3.459969D-01 + MO Center= 1.0D-19, -1.2D-17, -4.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.708226 2 Zn s 26 0.397971 2 Zn s 24 -0.383442 2 Zn s - Vector 31 Occ=0.000000E+00 E=-3.688090E-02 - MO Center= 1.0E-15, 1.4E-15, 4.5E+00, r^2= 8.3E+00 + Vector 31 Occ=0.000000D+00 E=-3.688090D-02 + MO Center= 1.1D-14, -5.5D-15, 4.5D+00, r^2= 8.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.822640 1 Zn s 4 -1.671276 1 Zn s 3 0.315929 1 Zn s - Vector 32 Occ=0.000000E+00 E= 1.210241E-01 - MO Center= 1.9E-16, 4.6E-16, -4.5E+00, r^2= 7.6E+00 + Vector 32 Occ=0.000000D+00 E= 1.210241D-01 + MO Center= 1.7D-18, -9.8D-18, -4.5D+00, r^2= 7.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.810809 2 Zn s 26 -1.781799 2 Zn s 24 -0.383529 2 Zn s - Vector 33 Occ=0.000000E+00 E= 1.310391E+00 - MO Center= 1.8E-16, 2.4E-16, 4.5E+00, r^2= 8.8E-01 + Vector 33 Occ=0.000000D+00 E= 1.310391D+00 + MO Center= 3.3D-16, 1.1D-16, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.029014 1 Zn d 2 16 -0.664673 1 Zn d 2 + 17 1.029006 1 Zn d -2 12 -0.664668 1 Zn d -2 - Vector 34 Occ=0.000000E+00 E= 1.310391E+00 - MO Center= 7.3E-18, 1.1E-17, 4.5E+00, r^2= 8.8E-01 + Vector 34 Occ=0.000000D+00 E= 1.310391D+00 + MO Center= 3.5D-17, -3.2D-16, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.029014 1 Zn d -2 12 -0.664673 1 Zn d -2 + 21 1.029006 1 Zn d 2 16 -0.664668 1 Zn d 2 - Vector 35 Occ=0.000000E+00 E= 1.310391E+00 - MO Center= -6.5E-15, 1.9E-16, 4.5E+00, r^2= 8.8E-01 + Vector 35 Occ=0.000000D+00 E= 1.310391D+00 + MO Center= -4.2D-16, 4.8D-16, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.028622 1 Zn d 1 15 -0.664420 1 Zn d 1 + 18 0.791030 1 Zn d -1 20 0.658135 1 Zn d 1 + 13 -0.510952 1 Zn d -1 15 -0.425110 1 Zn d 1 - Vector 36 Occ=0.000000E+00 E= 1.310391E+00 - MO Center= 4.8E-16, 1.7E-14, 4.5E+00, r^2= 8.8E-01 + Vector 36 Occ=0.000000D+00 E= 1.310391D+00 + MO Center= -1.6D-15, -1.3D-15, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.028622 1 Zn d -1 13 -0.664420 1 Zn d -1 + 20 0.791030 1 Zn d 1 18 -0.658135 1 Zn d -1 + 15 -0.510952 1 Zn d 1 13 0.425110 1 Zn d -1 - Vector 37 Occ=0.000000E+00 E= 1.310391E+00 - MO Center= -4.0E-15, 2.5E-15, 4.5E+00, r^2= 8.8E-01 + Vector 37 Occ=0.000000D+00 E= 1.310391D+00 + MO Center= -3.1D-16, -3.1D-16, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029014 1 Zn d 0 14 -0.664673 1 Zn d 0 - Vector 38 Occ=0.000000E+00 E= 1.595741E+00 - MO Center= 4.1E-18, 2.3E-17, -4.5E+00, r^2= 8.8E-01 + Vector 38 Occ=0.000000D+00 E= 1.595741D+00 + MO Center= -1.5D-17, -4.1D-17, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029140 2 Zn d 0 35 -0.664329 2 Zn d 0 - Vector 39 Occ=0.000000E+00 E= 1.595828E+00 - MO Center= -6.6E-19, 1.0E-18, -4.5E+00, r^2= 8.8E-01 + Vector 39 Occ=0.000000D+00 E= 1.595828D+00 + MO Center= -3.7D-17, -2.4D-17, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.025982 2 Zn d 1 36 -0.662270 2 Zn d 1 + 41 0.902308 2 Zn d 1 36 -0.582439 2 Zn d 1 + 39 -0.494958 2 Zn d -1 34 0.319495 2 Zn d -1 - Vector 40 Occ=0.000000E+00 E= 1.595828E+00 - MO Center= 2.7E-18, 3.5E-17, -4.5E+00, r^2= 8.8E-01 + Vector 40 Occ=0.000000D+00 E= 1.595828D+00 + MO Center= -2.7D-19, -8.0D-18, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.025982 2 Zn d -1 34 -0.662270 2 Zn d -1 + 39 0.902308 2 Zn d -1 34 -0.582439 2 Zn d -1 + 41 0.494958 2 Zn d 1 36 -0.319495 2 Zn d 1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 19 Occ=1.000000E+00 E=-1.113691E+00 - MO Center= -1.7E-14, -1.9E-14, 4.5E+00, r^2= 2.7E-01 + Vector 19 Occ=1.000000D+00 E=-1.113691D+00 + MO Center= -5.5D-15, 1.5D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.849750 1 Zn d 2 21 0.301077 1 Zn d 2 + 12 0.849181 1 Zn d -2 17 0.300876 1 Zn d -2 - Vector 20 Occ=1.000000E+00 E=-1.113691E+00 - MO Center= -1.3E-13, 1.2E-15, 4.5E+00, r^2= 2.7E-01 + Vector 20 Occ=1.000000D+00 E=-1.113691D+00 + MO Center= 2.1D-14, 7.0D-14, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.849750 1 Zn d -2 17 0.301077 1 Zn d -2 + 16 0.849181 1 Zn d 2 21 0.300876 1 Zn d 2 - Vector 21 Occ=1.000000E+00 E=-1.113691E+00 - MO Center= 1.3E-13, 3.3E-14, 4.5E+00, r^2= 2.7E-01 + Vector 21 Occ=1.000000D+00 E=-1.113691D+00 + MO Center= 4.8D-15, -6.9D-14, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.848916 1 Zn d -1 18 0.300782 1 Zn d -1 + 13 0.849645 1 Zn d -1 18 0.301040 1 Zn d -1 - Vector 22 Occ=1.000000E+00 E=-1.113691E+00 - MO Center= 2.8E-14, 1.7E-14, 4.5E+00, r^2= 2.7E-01 + Vector 22 Occ=1.000000D+00 E=-1.113691D+00 + MO Center= -1.7D-14, 1.5D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.848916 1 Zn d 1 20 0.300782 1 Zn d 1 + 15 0.849645 1 Zn d 1 20 0.301040 1 Zn d 1 - Vector 23 Occ=1.000000E+00 E=-1.113691E+00 - MO Center= -8.0E-15, -3.9E-15, 4.5E+00, r^2= 2.7E-01 + Vector 23 Occ=1.000000D+00 E=-1.113691D+00 + MO Center= -1.8D-16, 5.7D-15, 4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.849750 1 Zn d 0 19 0.301077 1 Zn d 0 - Vector 24 Occ=1.000000E+00 E=-8.254761E-01 - MO Center= 1.1E-14, 2.3E-15, -4.5E+00, r^2= 2.7E-01 + Vector 24 Occ=1.000000D+00 E=-8.254761D-01 + MO Center= -9.2D-14, -9.3D-14, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844598 2 Zn d 0 40 0.309108 2 Zn d 0 - Vector 25 Occ=1.000000E+00 E=-8.254576E-01 - MO Center= -6.8E-15, -2.3E-15, -4.5E+00, r^2= 2.7E-01 + Vector 25 Occ=1.000000D+00 E=-8.254576D-01 + MO Center= 1.0D-13, 4.6D-14, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.817169 2 Zn d 1 41 0.299047 2 Zn d 1 - 34 -0.213543 2 Zn d -1 + 36 0.830577 2 Zn d 1 41 0.303954 2 Zn d 1 + 34 -0.153324 2 Zn d -1 - Vector 26 Occ=1.000000E+00 E=-8.254576E-01 - MO Center= 2.3E-16, 6.4E-16, -4.5E+00, r^2= 2.7E-01 + Vector 26 Occ=1.000000D+00 E=-8.254576D-01 + MO Center= -8.2D-15, 7.8D-14, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.817169 2 Zn d -1 39 0.299047 2 Zn d -1 - 36 0.213543 2 Zn d 1 + 34 0.830577 2 Zn d -1 39 0.303954 2 Zn d -1 + 36 0.153324 2 Zn d 1 - Vector 27 Occ=1.000000E+00 E=-8.254030E-01 - MO Center= -3.7E-15, 8.0E-16, -4.5E+00, r^2= 2.7E-01 + Vector 27 Occ=1.000000D+00 E=-8.254030D-01 + MO Center= -7.1D-15, -4.3D-15, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844645 2 Zn d 2 42 0.309035 2 Zn d 2 + 37 0.651338 2 Zn d 2 33 0.537758 2 Zn d -2 + 42 0.238309 2 Zn d 2 38 0.196753 2 Zn d -2 - Vector 28 Occ=1.000000E+00 E=-8.254030E-01 - MO Center= -7.9E-16, -1.4E-15, -4.5E+00, r^2= 2.7E-01 + Vector 28 Occ=1.000000D+00 E=-8.254030D-01 + MO Center= 6.7D-15, -2.5D-14, -4.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844645 2 Zn d -2 38 0.309035 2 Zn d -2 + 33 0.651338 2 Zn d -2 37 -0.537758 2 Zn d 2 + 38 0.238309 2 Zn d -2 42 -0.196753 2 Zn d 2 - Vector 29 Occ=1.000000E+00 E=-3.459936E-01 - MO Center= -8.5E-19, 1.7E-18, -4.5E+00, r^2= 2.8E+00 + Vector 29 Occ=1.000000D+00 E=-3.459936D-01 + MO Center= -3.6D-18, -5.8D-18, -4.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.708215 2 Zn s 26 0.397975 2 Zn s 24 -0.383438 2 Zn s - Vector 30 Occ=0.000000E+00 E=-2.684019E-01 - MO Center= 1.5E-14, -1.7E-15, 4.5E+00, r^2= 3.0E+00 + Vector 30 Occ=0.000000D+00 E=-2.684019D-01 + MO Center= -2.0D-14, 1.5D-14, 4.5D+00, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631928 1 Zn s 5 0.472081 1 Zn s 3 -0.367638 1 Zn s - Vector 31 Occ=0.000000E+00 E=-5.451905E-03 - MO Center= 1.6E-14, -3.2E-15, 4.5E+00, r^2= 7.4E+00 + Vector 31 Occ=0.000000D+00 E=-5.451905D-03 + MO Center= -2.0D-14, 1.2D-14, 4.5D+00, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.838587 1 Zn s 5 -1.763320 1 Zn s 3 -0.399741 1 Zn s - Vector 32 Occ=0.000000E+00 E= 1.210327E-01 - MO Center= 1.7E-16, 2.8E-16, -4.5E+00, r^2= 7.7E+00 + Vector 32 Occ=0.000000D+00 E= 1.210327D-01 + MO Center= 1.3D-15, -1.4D-16, -4.5D+00, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.810731 2 Zn s 26 -1.781726 2 Zn s 24 -0.383511 2 Zn s - Vector 33 Occ=0.000000E+00 E= 1.339471E+00 - MO Center= -7.1E-16, -1.6E-16, 4.5E+00, r^2= 8.8E-01 + Vector 33 Occ=0.000000D+00 E= 1.339471D+00 + MO Center= 1.1D-15, -8.3D-16, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.031519 1 Zn d 2 16 -0.657725 1 Zn d 2 + 17 1.031487 1 Zn d -2 12 -0.657705 1 Zn d -2 - Vector 34 Occ=0.000000E+00 E= 1.339471E+00 - MO Center= 1.4E-16, 2.1E-17, 4.5E+00, r^2= 8.8E-01 + Vector 34 Occ=0.000000D+00 E= 1.339471D+00 + MO Center= 4.9D-16, -3.8D-16, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.031519 1 Zn d -2 12 -0.657725 1 Zn d -2 + 21 1.031487 1 Zn d 2 16 -0.657705 1 Zn d 2 - Vector 35 Occ=0.000000E+00 E= 1.339471E+00 - MO Center= 7.0E-17, 1.0E-14, 4.5E+00, r^2= 8.8E-01 + Vector 35 Occ=0.000000D+00 E= 1.339471D+00 + MO Center= 6.7D-16, -6.1D-15, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.031509 1 Zn d -1 13 -0.657719 1 Zn d -1 + 18 1.024909 1 Zn d -1 13 -0.653511 1 Zn d -1 - Vector 36 Occ=0.000000E+00 E= 1.339471E+00 - MO Center= -4.7E-16, 2.3E-18, 4.5E+00, r^2= 8.8E-01 + Vector 36 Occ=0.000000D+00 E= 1.339471D+00 + MO Center= -4.9D-15, -5.6D-16, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.031509 1 Zn d 1 15 -0.657719 1 Zn d 1 + 20 1.024909 1 Zn d 1 15 -0.653511 1 Zn d 1 - Vector 37 Occ=0.000000E+00 E= 1.339471E+00 - MO Center= -8.9E-16, 5.4E-15, 4.5E+00, r^2= 8.8E-01 + Vector 37 Occ=0.000000D+00 E= 1.339471D+00 + MO Center= -2.9D-15, -4.3D-15, 4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.031519 1 Zn d 0 14 -0.657725 1 Zn d 0 - Vector 38 Occ=0.000000E+00 E= 1.595741E+00 - MO Center= -4.0E-17, 2.6E-18, -4.5E+00, r^2= 8.8E-01 + Vector 38 Occ=0.000000D+00 E= 1.595741D+00 + MO Center= 7.5D-18, -2.5D-16, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029140 2 Zn d 0 35 -0.664329 2 Zn d 0 - Vector 39 Occ=0.000000E+00 E= 1.595829E+00 - MO Center= -6.3E-17, -5.2E-19, -4.5E+00, r^2= 8.8E-01 + Vector 39 Occ=0.000000D+00 E= 1.595829D+00 + MO Center= 2.3D-17, -3.5D-16, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.029088 2 Zn d 1 36 -0.664275 2 Zn d 1 + 39 1.026201 2 Zn d -1 34 -0.662411 2 Zn d -1 - Vector 40 Occ=0.000000E+00 E= 1.595829E+00 - MO Center= 4.3E-19, 2.5E-18, -4.5E+00, r^2= 8.8E-01 + Vector 40 Occ=0.000000D+00 E= 1.595829D+00 + MO Center= -2.1D-17, -4.4D-18, -4.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.029088 2 Zn d -1 34 -0.664275 2 Zn d -1 + 41 1.026201 2 Zn d 1 36 -0.662411 2 Zn d 1 center of mass @@ -4690,10 +4736,10 @@ Zn -> Zn(+) ET 2 0 0 2 53.103529 -2180.327117 -2105.412493 4338.843139 - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values - Task times cpu: 7.4s wall: 7.8s + Task times cpu: 0.3s wall: 0.4s NWChem Input Module @@ -4706,20 +4752,20 @@ Zn -> Zn(+) ET MO vectors for reactants: zna.mo MO vectors for products : znb.mo - Electronic energy of reactants H(RR) -3607.7620706679 - Electronic energy of products H(PP) -3607.7620706679 + Electronic energy of reactants H(RR) -3607.7620706667 + Electronic energy of products H(PP) -3607.7620706667 - Reactants/Products overlap S(RP) : -6.54E-03 + Reactants/Products overlap S(RP) : -6.54D-03 Reactants/Products interaction energy: ------------------------------------- - One-electron contribution H1(RP) 33.1046145380 + One-electron contribution H1(RP) 33.1046146074 Beginning calculation of 2e contribution - Two-electron integral screening (tol2e) : 6.54E-10 + Two-electron integral screening (tol2e) : 6.54D-10 - Two-electron contribution H2(RP) -9.5052626126 - Total interaction energy H(RP) 23.5993519253 + Two-electron contribution H2(RP) -9.5052626280 + Total interaction energy H(RP) 23.5993519794 Electron Transfer Coupling Energy |V(RP)| 0.0000626734 13.755 cm-1 @@ -4727,7 +4773,7 @@ Zn -> Zn(+) ET 0.039 kcal/mol - Task times cpu: 11.5s wall: 12.1s + Task times cpu: 0.4s wall: 0.5s NWChem Input Module @@ -4749,8 +4795,8 @@ Zn -> Zn(+) ET beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = ./zna.mo - output vectors = ./zna.mo + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo use symmetry = F symmetry adapt = F @@ -4764,7 +4810,7 @@ Zn -> Zn(+) ET - Forming initial guess at 72.2s + Forming initial guess at 3.5s Loading old vectors from job with title : @@ -4772,7 +4818,7 @@ Zn -> Zn(+) ET Zn -> Zn(+) ET - Starting SCF solution at 72.3s + Starting SCF solution at 3.5s @@ -4780,39 +4826,42 @@ Zn -> Zn(+) ET Quadratically convergent UHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Integral*density screening: 1.000E-07 ---------------------------------------------- - #quartets = 5.741E+03 #integrals = 2.457E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.741D+03 #integrals = 2.457D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3k958/scratch/zn.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 206 + Max. records in memory = 5 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8443475705 6.70E-03 3.27E-03 74.1 - 2 -3554.8443492940 2.54E-05 1.01E-05 74.3 + 1 -3554.8443475693 6.70D-03 3.27D-03 3.3 + 2 -3554.8443492928 2.54D-05 1.01D-05 3.4 Final UHF results ------------------ - Total SCF energy = -3554.844349293988 - One electron energy = -5074.951918225270 - Two electron energy = 1460.575128418815 + Total SCF energy = -3554.844349292824 + One electron energy = -5074.951917244161 + Two electron energy = 1460.575127438872 Nuclear repulsion energy = 59.532440512466 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7503 - Time for solution = 6.7s + Time for solution = 0.3s Final alpha eigenvalues @@ -4908,290 +4957,292 @@ Zn -> Zn(+) ET UHF Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 19 Occ=1.000000E+00 E=-1.116285E+00 - MO Center= -6.9E-15, -6.0E-15, -4.0E+00, r^2= 2.7E-01 + Vector 19 Occ=1.000000D+00 E=-1.116285D+00 + MO Center= -5.5D-16, -1.5D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844327 2 Zn d 2 42 0.309528 2 Zn d 2 + 33 0.844242 2 Zn d -2 38 0.309497 2 Zn d -2 - Vector 20 Occ=1.000000E+00 E=-1.116285E+00 - MO Center= -7.6E-15, -5.1E-15, -4.0E+00, r^2= 2.7E-01 + Vector 20 Occ=1.000000D+00 E=-1.116285D+00 + MO Center= -2.9D-16, -2.8D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844327 2 Zn d -2 38 0.309528 2 Zn d -2 + 37 0.844242 2 Zn d 2 42 0.309497 2 Zn d 2 - Vector 21 Occ=1.000000E+00 E=-1.116285E+00 - MO Center= -3.5E-15, -1.1E-14, -4.0E+00, r^2= 2.7E-01 + Vector 21 Occ=1.000000D+00 E=-1.116285D+00 + MO Center= -2.3D-14, 7.4D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.800903 2 Zn d -1 39 0.293609 2 Zn d -1 - 36 -0.267287 2 Zn d 1 + 36 0.798978 2 Zn d 1 41 0.292904 2 Zn d 1 + 34 0.272986 2 Zn d -1 - Vector 22 Occ=1.000000E+00 E=-1.116285E+00 - MO Center= -1.4E-14, 4.5E-15, -4.0E+00, r^2= 2.7E-01 + Vector 22 Occ=1.000000D+00 E=-1.116285D+00 + MO Center= 3.7D-15, 1.4D-14, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.800903 2 Zn d 1 41 0.293609 2 Zn d 1 - 34 0.267287 2 Zn d -1 + 34 0.798978 2 Zn d -1 39 0.292904 2 Zn d -1 + 36 -0.272986 2 Zn d 1 - Vector 23 Occ=1.000000E+00 E=-1.116285E+00 - MO Center= 4.4E-16, -7.0E-17, -4.0E+00, r^2= 2.7E-01 + Vector 23 Occ=1.000000D+00 E=-1.116285D+00 + MO Center= 1.9D-15, -1.9D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844327 2 Zn d 0 40 0.309528 2 Zn d 0 - Vector 24 Occ=1.000000E+00 E=-8.328917E-01 - MO Center= -6.9E-15, -9.3E-15, 4.0E+00, r^2= 2.7E-01 + Vector 24 Occ=1.000000D+00 E=-8.328917D-01 + MO Center= 3.0D-16, 9.8D-14, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844588 1 Zn d 0 19 0.309124 1 Zn d 0 - Vector 25 Occ=1.000000E+00 E=-8.328654E-01 - MO Center= 1.9E-14, 1.5E-14, 4.0E+00, r^2= 2.7E-01 + Vector 25 Occ=1.000000D+00 E=-8.328654D-01 + MO Center= -6.9D-17, -1.0D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.822612 1 Zn d 1 20 0.301047 1 Zn d 1 - 13 -0.191489 1 Zn d -1 + 15 0.844419 1 Zn d 1 20 0.309028 1 Zn d 1 - Vector 26 Occ=1.000000E+00 E=-8.328654E-01 - MO Center= -5.3E-15, -7.1E-15, 4.0E+00, r^2= 2.7E-01 + Vector 26 Occ=1.000000D+00 E=-8.328654D-01 + MO Center= -2.4D-14, -1.3D-13, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.822612 1 Zn d -1 18 0.301047 1 Zn d -1 - 15 0.191489 1 Zn d 1 + 13 0.844419 1 Zn d -1 18 0.309028 1 Zn d -1 - Vector 27 Occ=1.000000E+00 E=-8.327880E-01 - MO Center= -3.3E-15, 1.6E-14, 4.0E+00, r^2= 2.7E-01 + Vector 27 Occ=1.000000D+00 E=-8.327880D-01 + MO Center= 2.2D-14, -1.3D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.844656 1 Zn d 2 21 0.309019 1 Zn d 2 + 12 0.842556 1 Zn d -2 17 0.308250 1 Zn d -2 - Vector 28 Occ=1.000000E+00 E=-8.327880E-01 - MO Center= -3.4E-15, -1.5E-14, 4.0E+00, r^2= 2.7E-01 + Vector 28 Occ=1.000000D+00 E=-8.327880D-01 + MO Center= 7.6D-16, 3.6D-14, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.844656 1 Zn d -2 17 0.309019 1 Zn d -2 + 16 0.842556 1 Zn d 2 21 0.308250 1 Zn d 2 - Vector 29 Occ=1.000000E+00 E=-6.054563E-01 - MO Center= 7.5E-16, 4.4E-16, -4.0E+00, r^2= 2.2E+00 + Vector 29 Occ=1.000000D+00 E=-6.054563D-01 + MO Center= 3.9D-16, -2.6D-16, -4.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.993520 2 Zn s 24 -0.440623 2 Zn s - Vector 30 Occ=1.000000E+00 E=-3.533847E-01 - MO Center= -4.4E-17, 8.8E-18, 4.0E+00, r^2= 2.8E+00 + Vector 30 Occ=1.000000D+00 E=-3.533847D-01 + MO Center= 6.4D-18, -1.1D-17, 4.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.708259 1 Zn s 5 0.397927 1 Zn s 3 -0.383446 1 Zn s - Vector 31 Occ=0.000000E+00 E=-3.694932E-02 - MO Center= 3.3E-15, -7.6E-16, -4.0E+00, r^2= 8.4E+00 + Vector 31 Occ=0.000000D+00 E=-3.694932D-02 + MO Center= -8.4D-16, -1.4D-16, -4.0D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.821133 2 Zn s 25 -1.669961 2 Zn s 24 0.315695 2 Zn s - Vector 32 Occ=0.000000E+00 E= 1.139678E-01 - MO Center= -4.6E-17, -1.7E-17, 4.0E+00, r^2= 7.8E+00 + Vector 32 Occ=0.000000D+00 E= 1.139678D-01 + MO Center= 1.4D-15, 2.0D-16, 4.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.810390 1 Zn s 5 -1.781759 1 Zn s 3 -0.383362 1 Zn s - Vector 33 Occ=0.000000E+00 E= 1.310426E+00 - MO Center= 1.9E-17, -2.0E-17, -4.0E+00, r^2= 8.8E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.029014 2 Zn d 2 37 -0.664673 2 Zn d 2 - - Vector 34 Occ=0.000000E+00 E= 1.310426E+00 - MO Center= -2.7E-17, 6.2E-17, -4.0E+00, r^2= 8.8E-01 + Vector 33 Occ=0.000000D+00 E= 1.310426D+00 + MO Center= -7.9D-16, 9.6D-16, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.029014 2 Zn d -2 33 -0.664673 2 Zn d -2 - Vector 35 Occ=0.000000E+00 E= 1.310426E+00 - MO Center= 2.1E-14, 2.0E-14, -4.0E+00, r^2= 8.8E-01 + Vector 34 Occ=0.000000D+00 E= 1.310426D+00 + MO Center= -2.8D-16, -4.5D-16, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.738005 2 Zn d 1 39 -0.717090 2 Zn d -1 - 36 -0.476701 2 Zn d 1 34 0.463192 2 Zn d -1 + 42 1.029014 2 Zn d 2 37 -0.664673 2 Zn d 2 - Vector 36 Occ=0.000000E+00 E= 1.310426E+00 - MO Center= -1.4E-14, 1.4E-14, -4.0E+00, r^2= 8.8E-01 + Vector 35 Occ=0.000000D+00 E= 1.310426D+00 + MO Center= 7.7D-15, 2.6D-15, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.738005 2 Zn d -1 41 0.717090 2 Zn d 1 - 34 -0.476701 2 Zn d -1 36 -0.463192 2 Zn d 1 + 41 0.976506 2 Zn d 1 36 -0.630757 2 Zn d 1 + 39 -0.324509 2 Zn d -1 34 0.209610 2 Zn d -1 - Vector 37 Occ=0.000000E+00 E= 1.310427E+00 - MO Center= -2.5E-15, -5.8E-15, -4.0E+00, r^2= 8.8E-01 + Vector 36 Occ=0.000000D+00 E= 1.310426D+00 + MO Center= 1.1D-14, -3.3D-14, -4.0D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 39 0.976506 2 Zn d -1 34 -0.630757 2 Zn d -1 + 41 0.324509 2 Zn d 1 36 -0.209610 2 Zn d 1 + + Vector 37 Occ=0.000000D+00 E= 1.310427D+00 + MO Center= 1.2D-15, -1.2D-14, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029014 2 Zn d 0 35 -0.664673 2 Zn d 0 - Vector 38 Occ=0.000000E+00 E= 1.588270E+00 - MO Center= 1.7E-17, 1.2E-17, 4.0E+00, r^2= 8.8E-01 + Vector 38 Occ=0.000000D+00 E= 1.588270D+00 + MO Center= 8.8D-17, 4.7D-17, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029136 1 Zn d 0 14 -0.664341 1 Zn d 0 - Vector 39 Occ=0.000000E+00 E= 1.588396E+00 - MO Center= 4.4E-20, 1.9E-17, 4.0E+00, r^2= 8.8E-01 + Vector 39 Occ=0.000000D+00 E= 1.588396D+00 + MO Center= 5.5D-17, -4.0D-17, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.029136 1 Zn d -1 13 -0.664313 1 Zn d -1 + 20 0.836756 1 Zn d 1 18 0.599147 1 Zn d -1 + 15 -0.540131 1 Zn d 1 13 -0.386753 1 Zn d -1 - Vector 40 Occ=0.000000E+00 E= 1.588396E+00 - MO Center= 2.5E-17, 2.4E-19, 4.0E+00, r^2= 8.8E-01 + Vector 40 Occ=0.000000D+00 E= 1.588396D+00 + MO Center= 6.7D-17, 9.1D-17, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.029136 1 Zn d 1 15 -0.664313 1 Zn d 1 + 18 0.836756 1 Zn d -1 20 -0.599147 1 Zn d 1 + 13 -0.540131 1 Zn d -1 15 0.386753 1 Zn d 1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 19 Occ=1.000000E+00 E=-1.113654E+00 - MO Center= -3.2E-15, 1.6E-15, -4.0E+00, r^2= 2.7E-01 + Vector 19 Occ=1.000000D+00 E=-1.113654D+00 + MO Center= 4.0D-15, 1.2D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.849750 2 Zn d 2 42 0.301078 2 Zn d 2 + 33 0.791176 2 Zn d -2 37 -0.310025 2 Zn d 2 + 38 0.280324 2 Zn d -2 - Vector 20 Occ=1.000000E+00 E=-1.113654E+00 - MO Center= -7.9E-16, -7.1E-15, -4.0E+00, r^2= 2.7E-01 + Vector 20 Occ=1.000000D+00 E=-1.113654D+00 + MO Center= 4.7D-15, -1.0D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.849750 2 Zn d -2 38 0.301078 2 Zn d -2 + 37 0.791176 2 Zn d 2 33 0.310025 2 Zn d -2 + 42 0.280324 2 Zn d 2 - Vector 21 Occ=1.000000E+00 E=-1.113654E+00 - MO Center= -2.6E-15, -2.5E-14, -4.0E+00, r^2= 2.7E-01 + Vector 21 Occ=1.000000D+00 E=-1.113654D+00 + MO Center= 3.6D-15, -3.3D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.845324 2 Zn d -1 39 0.299509 2 Zn d -1 + 34 0.742956 2 Zn d -1 36 0.412422 2 Zn d 1 + 39 0.263239 2 Zn d -1 - Vector 22 Occ=1.000000E+00 E=-1.113654E+00 - MO Center= -2.5E-15, 2.2E-15, -4.0E+00, r^2= 2.7E-01 + Vector 22 Occ=1.000000D+00 E=-1.113654D+00 + MO Center= -6.6D-15, -5.6D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.845324 2 Zn d 1 41 0.299509 2 Zn d 1 + 36 0.742956 2 Zn d 1 34 -0.412422 2 Zn d -1 + 41 0.263239 2 Zn d 1 - Vector 23 Occ=1.000000E+00 E=-1.113654E+00 - MO Center= -2.3E-15, 3.9E-15, -4.0E+00, r^2= 2.7E-01 + Vector 23 Occ=1.000000D+00 E=-1.113654D+00 + MO Center= 1.8D-14, 5.6D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.849750 2 Zn d 0 40 0.301078 2 Zn d 0 - Vector 24 Occ=1.000000E+00 E=-8.328908E-01 - MO Center= 1.3E-14, 5.1E-14, 4.0E+00, r^2= 2.7E-01 + Vector 24 Occ=1.000000D+00 E=-8.328908D-01 + MO Center= 4.3D-14, -2.6D-14, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844588 1 Zn d 0 19 0.309123 1 Zn d 0 - Vector 25 Occ=1.000000E+00 E=-8.328645E-01 - MO Center= 6.5E-15, -5.3E-14, 4.0E+00, r^2= 2.7E-01 + Vector 25 Occ=1.000000D+00 E=-8.328645D-01 + MO Center= -1.4D-14, -1.2D-14, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.840877 1 Zn d -1 18 0.307731 1 Zn d -1 + 15 0.670853 1 Zn d 1 13 -0.513143 1 Zn d -1 + 20 0.245508 1 Zn d 1 18 -0.187792 1 Zn d -1 - Vector 26 Occ=1.000000E+00 E=-8.328645E-01 - MO Center= -1.9E-14, -3.9E-15, 4.0E+00, r^2= 2.7E-01 + Vector 26 Occ=1.000000D+00 E=-8.328645D-01 + MO Center= -2.7D-14, 4.0D-14, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.840877 1 Zn d 1 20 0.307731 1 Zn d 1 + 13 0.670853 1 Zn d -1 15 0.513143 1 Zn d 1 + 18 0.245508 1 Zn d -1 20 0.187792 1 Zn d 1 - Vector 27 Occ=1.000000E+00 E=-8.327871E-01 - MO Center= 1.1E-15, 2.9E-15, 4.0E+00, r^2= 2.7E-01 + Vector 27 Occ=1.000000D+00 E=-8.327871D-01 + MO Center= -2.4D-15, -1.7D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.844656 1 Zn d 2 21 0.309018 1 Zn d 2 + 16 0.838554 1 Zn d 2 21 0.306785 1 Zn d 2 - Vector 28 Occ=1.000000E+00 E=-8.327871E-01 - MO Center= -1.9E-15, 2.5E-15, 4.0E+00, r^2= 2.7E-01 + Vector 28 Occ=1.000000D+00 E=-8.327871D-01 + MO Center= -2.2D-16, -1.4D-16, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.844656 1 Zn d -2 17 0.309018 1 Zn d -2 + 12 0.838554 1 Zn d -2 17 0.306785 1 Zn d -2 - Vector 29 Occ=1.000000E+00 E=-3.533465E-01 - MO Center= 9.4E-18, 1.6E-17, 4.0E+00, r^2= 2.8E+00 + Vector 29 Occ=1.000000D+00 E=-3.533465D-01 + MO Center= 2.4D-17, 1.6D-17, 4.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.708132 1 Zn s 5 0.397966 1 Zn s 3 -0.383401 1 Zn s - Vector 30 Occ=0.000000E+00 E=-2.683972E-01 - MO Center= 2.4E-14, -4.6E-14, -4.0E+00, r^2= 3.1E+00 + Vector 30 Occ=0.000000D+00 E=-2.683972D-01 + MO Center= 1.0D-15, -3.0D-18, -4.0D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.631890 2 Zn s 26 0.472057 2 Zn s 24 -0.367617 2 Zn s - Vector 31 Occ=0.000000E+00 E=-5.570824E-03 - MO Center= 1.3E-14, -4.0E-14, -4.0E+00, r^2= 7.5E+00 + Vector 31 Occ=0.000000D+00 E=-5.570825D-03 + MO Center= 4.1D-15, -1.8D-17, -4.0D+00, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.836380 2 Zn s 26 -1.760926 2 Zn s 24 -0.399320 2 Zn s - Vector 32 Occ=0.000000E+00 E= 1.140388E-01 - MO Center= 1.0E-15, 2.4E-15, 4.0E+00, r^2= 7.8E+00 + Vector 32 Occ=0.000000D+00 E= 1.140388D-01 + MO Center= -3.6D-15, -5.4D-18, 4.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.809762 1 Zn s 5 -1.781170 1 Zn s 3 -0.383223 1 Zn s - Vector 33 Occ=0.000000E+00 E= 1.339504E+00 - MO Center= 1.4E-16, -2.1E-17, -4.0E+00, r^2= 8.8E-01 + Vector 33 Occ=0.000000D+00 E= 1.339504D+00 + MO Center= -7.4D-16, -2.4D-17, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.031519 2 Zn d 2 37 -0.657725 2 Zn d 2 + 38 1.031514 2 Zn d -2 33 -0.657722 2 Zn d -2 - Vector 34 Occ=0.000000E+00 E= 1.339504E+00 - MO Center= -1.6E-16, -6.3E-17, -4.0E+00, r^2= 8.8E-01 + Vector 34 Occ=0.000000D+00 E= 1.339504D+00 + MO Center= 8.2D-17, -1.9D-17, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.031519 2 Zn d -2 33 -0.657725 2 Zn d -2 + 42 1.031514 2 Zn d 2 37 -0.657722 2 Zn d 2 - Vector 35 Occ=0.000000E+00 E= 1.339504E+00 - MO Center= 2.5E-15, 1.2E-14, -4.0E+00, r^2= 8.8E-01 + Vector 35 Occ=0.000000D+00 E= 1.339504D+00 + MO Center= -3.7D-18, 1.9D-16, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.007319 2 Zn d -1 34 -0.642295 2 Zn d -1 - 41 -0.222124 2 Zn d 1 + 39 1.031400 2 Zn d -1 34 -0.657650 2 Zn d -1 - Vector 36 Occ=0.000000E+00 E= 1.339504E+00 - MO Center= 2.1E-14, -4.6E-15, -4.0E+00, r^2= 8.8E-01 + Vector 36 Occ=0.000000D+00 E= 1.339504D+00 + MO Center= 3.8D-15, 6.2D-17, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.007319 2 Zn d 1 36 -0.642295 2 Zn d 1 - 39 0.222124 2 Zn d -1 + 41 1.031400 2 Zn d 1 36 -0.657650 2 Zn d 1 - Vector 37 Occ=0.000000E+00 E= 1.339504E+00 - MO Center= 1.8E-14, 2.4E-15, -4.0E+00, r^2= 8.8E-01 + Vector 37 Occ=0.000000D+00 E= 1.339504D+00 + MO Center= -1.6D-14, -2.4D-15, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.031519 2 Zn d 0 35 -0.657725 2 Zn d 0 - Vector 38 Occ=0.000000E+00 E= 1.588275E+00 - MO Center= 9.0E-18, -4.0E-17, 4.0E+00, r^2= 8.8E-01 + Vector 38 Occ=0.000000D+00 E= 1.588275D+00 + MO Center= 4.9D-17, -1.2D-16, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029136 1 Zn d 0 14 -0.664341 1 Zn d 0 - Vector 39 Occ=0.000000E+00 E= 1.588401E+00 - MO Center= 1.3E-17, -6.1E-17, 4.0E+00, r^2= 8.8E-01 + Vector 39 Occ=0.000000D+00 E= 1.588401D+00 + MO Center= -1.1D-17, -1.8D-16, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.006335 1 Zn d -1 13 -0.649594 1 Zn d -1 - 20 0.215472 1 Zn d 1 + 18 1.026084 1 Zn d -1 13 -0.662342 1 Zn d -1 - Vector 40 Occ=0.000000E+00 E= 1.588401E+00 - MO Center= -6.7E-18, -1.0E-18, 4.0E+00, r^2= 8.8E-01 + Vector 40 Occ=0.000000D+00 E= 1.588401D+00 + MO Center= 7.5D-17, -7.3D-18, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.006335 1 Zn d 1 15 -0.649594 1 Zn d 1 - 18 -0.215472 1 Zn d -1 + 20 1.026084 1 Zn d 1 15 -0.662342 1 Zn d 1 center of mass @@ -5200,8 +5251,8 @@ Zn -> Zn(+) ET moments of inertia (a.u.) ------------------ - 7305.437680090347 0.000000000000 0.000000000000 - 0.000000000000 7305.437680090347 0.000000000000 + 7305.437680090348 0.000000000000 0.000000000000 + 0.000000000000 7305.437680090348 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -5435,10 +5486,10 @@ Zn -> Zn(+) ET 2 0 0 2 37.929881 -1725.015476 -1665.276383 3428.221739 - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values - Task times cpu: 7.4s wall: 7.7s + Task times cpu: 0.5s wall: 0.6s NWChem Input Module @@ -5460,8 +5511,8 @@ Zn -> Zn(+) ET beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = ./znb.mo - output vectors = ./znb.mo + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo use symmetry = F symmetry adapt = F @@ -5475,7 +5526,7 @@ Zn -> Zn(+) ET - Forming initial guess at 80.0s + Forming initial guess at 4.2s Loading old vectors from job with title : @@ -5483,7 +5534,7 @@ Zn -> Zn(+) ET Zn -> Zn(+) ET - Starting SCF solution at 80.0s + Starting SCF solution at 4.2s @@ -5491,39 +5542,42 @@ Zn -> Zn(+) ET Quadratically convergent UHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Integral*density screening: 1.000E-07 ---------------------------------------------- - #quartets = 5.741E+03 #integrals = 2.457E+04 #direct = 0.0% #cached =100.0% + #quartets = 5.741D+03 #integrals = 2.457D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3k958/scratch/zn.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 206 + Max. records in memory = 5 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8443475705 6.70E-03 3.27E-03 81.5 - 2 -3554.8443492940 2.54E-05 1.01E-05 81.6 + 1 -3554.8443475693 6.70D-03 3.27D-03 3.8 + 2 -3554.8443492928 2.54D-05 1.01D-05 3.8 Final UHF results ------------------ - Total SCF energy = -3554.844349293987 - One electron energy = -5074.951918225272 - Two electron energy = 1460.575128418818 + Total SCF energy = -3554.844349292822 + One electron energy = -5074.951917244160 + Two electron energy = 1460.575127438872 Nuclear repulsion energy = 59.532440512466 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7503 - Time for solution = 6.7s + Time for solution = 0.3s Final alpha eigenvalues @@ -5619,286 +5673,290 @@ Zn -> Zn(+) ET UHF Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 19 Occ=1.000000E+00 E=-1.116285E+00 - MO Center= 1.2E-13, -1.1E-13, 4.0E+00, r^2= 2.7E-01 + Vector 19 Occ=1.000000D+00 E=-1.116285D+00 + MO Center= 2.1D-15, -2.5D-16, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.844327 1 Zn d 2 21 0.309528 1 Zn d 2 + 12 0.840567 1 Zn d -2 17 0.308150 1 Zn d -2 - Vector 20 Occ=1.000000E+00 E=-1.116285E+00 - MO Center= -3.3E-14, 2.3E-14, 4.0E+00, r^2= 2.7E-01 + Vector 20 Occ=1.000000D+00 E=-1.116285D+00 + MO Center= -1.8D-15, 5.2D-16, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.844327 1 Zn d -2 17 0.309528 1 Zn d -2 + 16 0.840567 1 Zn d 2 21 0.308150 1 Zn d 2 - Vector 21 Occ=1.000000E+00 E=-1.116285E+00 - MO Center= 4.9E-14, 1.1E-13, 4.0E+00, r^2= 2.7E-01 + Vector 21 Occ=1.000000D+00 E=-1.116285D+00 + MO Center= 6.4D-15, 1.0D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.827294 1 Zn d -1 18 0.303284 1 Zn d -1 - 15 0.168738 1 Zn d 1 + 15 0.837396 1 Zn d 1 20 0.306988 1 Zn d 1 - Vector 22 Occ=1.000000E+00 E=-1.116285E+00 - MO Center= -8.2E-14, 3.5E-14, 4.0E+00, r^2= 2.7E-01 + Vector 22 Occ=1.000000D+00 E=-1.116285D+00 + MO Center= 2.8D-16, 1.6D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.827294 1 Zn d 1 20 0.303284 1 Zn d 1 - 13 -0.168738 1 Zn d -1 + 13 0.837396 1 Zn d -1 18 0.306988 1 Zn d -1 - Vector 23 Occ=1.000000E+00 E=-1.116285E+00 - MO Center= -4.7E-14, -4.1E-14, 4.0E+00, r^2= 2.7E-01 + Vector 23 Occ=1.000000D+00 E=-1.116285D+00 + MO Center= 2.2D-15, 1.8D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844327 1 Zn d 0 19 0.309528 1 Zn d 0 - Vector 24 Occ=1.000000E+00 E=-8.328917E-01 - MO Center= 1.4E-14, 1.8E-14, -4.0E+00, r^2= 2.7E-01 + Vector 24 Occ=1.000000D+00 E=-8.328917D-01 + MO Center= 8.1D-14, 2.6D-14, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844588 2 Zn d 0 40 0.309124 2 Zn d 0 - Vector 25 Occ=1.000000E+00 E=-8.328654E-01 - MO Center= 1.5E-14, -1.2E-14, -4.0E+00, r^2= 2.7E-01 + Vector 25 Occ=1.000000D+00 E=-8.328654D-01 + MO Center= -1.2D-13, 6.0D-14, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.736022 2 Zn d -1 36 0.414282 2 Zn d 1 - 39 0.269358 2 Zn d -1 41 0.151613 2 Zn d 1 + 36 0.817222 2 Zn d 1 41 0.299075 2 Zn d 1 + 34 0.213323 2 Zn d -1 - Vector 26 Occ=1.000000E+00 E=-8.328654E-01 - MO Center= -3.7E-14, -1.2E-14, -4.0E+00, r^2= 2.7E-01 + Vector 26 Occ=1.000000D+00 E=-8.328654D-01 + MO Center= 4.8D-15, -2.3D-14, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.736022 2 Zn d 1 34 -0.414282 2 Zn d -1 - 41 0.269358 2 Zn d 1 39 -0.151613 2 Zn d -1 + 34 0.817222 2 Zn d -1 39 0.299075 2 Zn d -1 + 36 -0.213323 2 Zn d 1 - Vector 27 Occ=1.000000E+00 E=-8.327880E-01 - MO Center= 1.3E-14, -9.0E-15, -4.0E+00, r^2= 2.7E-01 + Vector 27 Occ=1.000000D+00 E=-8.327880D-01 + MO Center= -1.2D-14, -5.2D-14, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844656 2 Zn d 2 42 0.309019 2 Zn d 2 + 33 0.839794 2 Zn d -2 38 0.307240 2 Zn d -2 - Vector 28 Occ=1.000000E+00 E=-8.327880E-01 - MO Center= -5.1E-15, 1.5E-14, -4.0E+00, r^2= 2.7E-01 + Vector 28 Occ=1.000000D+00 E=-8.327880D-01 + MO Center= 5.0D-14, -1.1D-14, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844656 2 Zn d -2 38 0.309019 2 Zn d -2 + 37 0.839794 2 Zn d 2 42 0.307240 2 Zn d 2 - Vector 29 Occ=1.000000E+00 E=-6.054563E-01 - MO Center= -2.4E-16, -5.9E-16, 4.0E+00, r^2= 2.2E+00 + Vector 29 Occ=1.000000D+00 E=-6.054563D-01 + MO Center= 6.5D-16, -1.7D-16, 4.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993520 1 Zn s 3 -0.440623 1 Zn s - Vector 30 Occ=1.000000E+00 E=-3.533847E-01 - MO Center= 2.5E-18, -2.9E-18, -4.0E+00, r^2= 2.8E+00 + Vector 30 Occ=1.000000D+00 E=-3.533847D-01 + MO Center= -2.2D-17, -5.8D-17, -4.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.708259 2 Zn s 26 0.397927 2 Zn s 24 -0.383446 2 Zn s - Vector 31 Occ=0.000000E+00 E=-3.694932E-02 - MO Center= -1.5E-15, -5.7E-15, 4.0E+00, r^2= 8.4E+00 + Vector 31 Occ=0.000000D+00 E=-3.694932D-02 + MO Center= 1.4D-14, -5.4D-16, 4.0D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.821133 1 Zn s 4 -1.669961 1 Zn s 3 0.315695 1 Zn s - Vector 32 Occ=0.000000E+00 E= 1.139678E-01 - MO Center= 1.8E-17, -6.6E-17, -4.0E+00, r^2= 7.8E+00 + Vector 32 Occ=0.000000D+00 E= 1.139678D-01 + MO Center= -2.1D-17, -1.6D-17, -4.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.810390 2 Zn s 26 -1.781759 2 Zn s 24 -0.383362 2 Zn s - Vector 33 Occ=0.000000E+00 E= 1.310426E+00 - MO Center= 3.0E-16, -2.2E-16, 4.0E+00, r^2= 8.8E-01 + Vector 33 Occ=0.000000D+00 E= 1.310426D+00 + MO Center= 3.1D-16, 9.0D-17, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.029014 1 Zn d 2 16 -0.664673 1 Zn d 2 + 17 1.029010 1 Zn d -2 12 -0.664670 1 Zn d -2 - Vector 34 Occ=0.000000E+00 E= 1.310426E+00 - MO Center= -2.3E-17, 2.4E-17, 4.0E+00, r^2= 8.8E-01 + Vector 34 Occ=0.000000D+00 E= 1.310426D+00 + MO Center= 1.6D-17, -3.4D-16, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.029014 1 Zn d -2 12 -0.664673 1 Zn d -2 + 21 1.029010 1 Zn d 2 16 -0.664670 1 Zn d 2 - Vector 35 Occ=0.000000E+00 E= 1.310426E+00 - MO Center= -3.7E-15, 1.4E-14, 4.0E+00, r^2= 8.8E-01 + Vector 35 Occ=0.000000D+00 E= 1.310426D+00 + MO Center= -1.1D-15, 1.5D-15, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.992504 1 Zn d -1 13 -0.641090 1 Zn d -1 - 20 0.271672 1 Zn d 1 15 -0.175482 1 Zn d 1 + 18 0.823093 1 Zn d -1 20 0.617566 1 Zn d 1 + 13 -0.531662 1 Zn d -1 15 -0.398906 1 Zn d 1 - Vector 36 Occ=0.000000E+00 E= 1.310426E+00 - MO Center= -1.3E-14, -3.5E-15, 4.0E+00, r^2= 8.8E-01 + Vector 36 Occ=0.000000D+00 E= 1.310426D+00 + MO Center= -3.9D-15, -2.9D-15, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.992504 1 Zn d 1 15 -0.641090 1 Zn d 1 - 18 -0.271672 1 Zn d -1 13 0.175482 1 Zn d -1 + 20 0.823093 1 Zn d 1 18 -0.617566 1 Zn d -1 + 15 -0.531662 1 Zn d 1 13 0.398906 1 Zn d -1 - Vector 37 Occ=0.000000E+00 E= 1.310427E+00 - MO Center= 7.0E-15, 1.1E-14, 4.0E+00, r^2= 8.8E-01 + Vector 37 Occ=0.000000D+00 E= 1.310427D+00 + MO Center= 2.4D-15, -1.6D-16, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029014 1 Zn d 0 14 -0.664673 1 Zn d 0 - Vector 38 Occ=0.000000E+00 E= 1.588270E+00 - MO Center= 3.4E-18, 2.2E-17, -4.0E+00, r^2= 8.8E-01 + Vector 38 Occ=0.000000D+00 E= 1.588270D+00 + MO Center= -1.6D-17, -5.3D-17, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029136 2 Zn d 0 35 -0.664341 2 Zn d 0 - Vector 39 Occ=0.000000E+00 E= 1.588396E+00 - MO Center= 1.8E-18, 3.4E-17, -4.0E+00, r^2= 8.8E-01 + Vector 39 Occ=0.000000D+00 E= 1.588396D+00 + MO Center= -9.3D-19, -3.1D-17, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.027302 2 Zn d -1 34 -0.663129 2 Zn d -1 + 39 1.028810 2 Zn d -1 34 -0.664103 2 Zn d -1 - Vector 40 Occ=0.000000E+00 E= 1.588396E+00 - MO Center= 1.0E-18, 8.9E-19, -4.0E+00, r^2= 8.8E-01 + Vector 40 Occ=0.000000D+00 E= 1.588396D+00 + MO Center= -3.6D-17, -2.3D-18, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.027302 2 Zn d 1 36 -0.663129 2 Zn d 1 + 41 1.028810 2 Zn d 1 36 -0.664103 2 Zn d 1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 19 Occ=1.000000E+00 E=-1.113654E+00 - MO Center= -5.0E-14, 4.5E-14, 4.0E+00, r^2= 2.7E-01 + Vector 19 Occ=1.000000D+00 E=-1.113654D+00 + MO Center= 2.1D-15, 2.0D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.849750 1 Zn d 2 21 0.301078 1 Zn d 2 + 12 0.847277 1 Zn d -2 17 0.300201 1 Zn d -2 - Vector 20 Occ=1.000000E+00 E=-1.113654E+00 - MO Center= 1.5E-13, 2.0E-14, 4.0E+00, r^2= 2.7E-01 + Vector 20 Occ=1.000000D+00 E=-1.113654D+00 + MO Center= 1.7D-15, 2.6D-14, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.849750 1 Zn d -2 17 0.301078 1 Zn d -2 + 16 0.847277 1 Zn d 2 21 0.300201 1 Zn d 2 - Vector 21 Occ=1.000000E+00 E=-1.113654E+00 - MO Center= -1.5E-13, -3.3E-14, 4.0E+00, r^2= 2.7E-01 + Vector 21 Occ=1.000000D+00 E=-1.113654D+00 + MO Center= -3.0D-15, -2.2D-14, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.849180 1 Zn d -1 18 0.300875 1 Zn d -1 + 13 0.842337 1 Zn d -1 18 0.298451 1 Zn d -1 - Vector 22 Occ=1.000000E+00 E=-1.113654E+00 - MO Center= 1.2E-14, 9.6E-16, 4.0E+00, r^2= 2.7E-01 + Vector 22 Occ=1.000000D+00 E=-1.113654D+00 + MO Center= 3.4D-15, 5.8D-16, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.849180 1 Zn d 1 20 0.300875 1 Zn d 1 + 15 0.842337 1 Zn d 1 20 0.298451 1 Zn d 1 - Vector 23 Occ=1.000000E+00 E=-1.113654E+00 - MO Center= 4.0E-14, -3.4E-15, 4.0E+00, r^2= 2.7E-01 + Vector 23 Occ=1.000000D+00 E=-1.113654D+00 + MO Center= -1.1D-15, 2.9D-15, 4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.849750 1 Zn d 0 19 0.301078 1 Zn d 0 - Vector 24 Occ=1.000000E+00 E=-8.328908E-01 - MO Center= -1.9E-14, 1.3E-14, -4.0E+00, r^2= 2.7E-01 + Vector 24 Occ=1.000000D+00 E=-8.328908D-01 + MO Center= 1.7D-14, -1.9D-14, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844588 2 Zn d 0 40 0.309123 2 Zn d 0 - Vector 25 Occ=1.000000E+00 E=-8.328645E-01 - MO Center= -2.6E-15, -1.7E-14, -4.0E+00, r^2= 2.7E-01 + Vector 25 Occ=1.000000D+00 E=-8.328645D-01 + MO Center= -9.8D-15, 2.7D-14, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.840951 2 Zn d -1 39 0.307758 2 Zn d -1 + 34 0.746220 2 Zn d -1 36 0.395620 2 Zn d 1 + 39 0.273089 2 Zn d -1 - Vector 26 Occ=1.000000E+00 E=-8.328645E-01 - MO Center= 1.8E-14, 6.1E-15, -4.0E+00, r^2= 2.7E-01 + Vector 26 Occ=1.000000D+00 E=-8.328645D-01 + MO Center= -1.2D-14, -4.4D-16, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.840951 2 Zn d 1 41 0.307758 2 Zn d 1 + 36 0.746220 2 Zn d 1 34 -0.395620 2 Zn d -1 + 41 0.273089 2 Zn d 1 - Vector 27 Occ=1.000000E+00 E=-8.327871E-01 - MO Center= 2.5E-16, 2.2E-15, -4.0E+00, r^2= 2.7E-01 + Vector 27 Occ=1.000000D+00 E=-8.327871D-01 + MO Center= 4.7D-15, 3.2D-16, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844656 2 Zn d 2 42 0.309018 2 Zn d 2 + 33 0.788604 2 Zn d -2 37 0.302570 2 Zn d 2 + 38 0.288511 2 Zn d -2 - Vector 28 Occ=1.000000E+00 E=-8.327871E-01 - MO Center= 3.4E-15, -4.8E-15, -4.0E+00, r^2= 2.7E-01 + Vector 28 Occ=1.000000D+00 E=-8.327871D-01 + MO Center= 4.1D-17, -7.9D-15, -4.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844656 2 Zn d -2 38 0.309018 2 Zn d -2 + 37 0.788604 2 Zn d 2 33 -0.302570 2 Zn d -2 + 42 0.288511 2 Zn d 2 - Vector 29 Occ=1.000000E+00 E=-3.533465E-01 - MO Center= 1.4E-17, 4.1E-17, -4.0E+00, r^2= 2.8E+00 + Vector 29 Occ=1.000000D+00 E=-3.533465D-01 + MO Center= -3.9D-17, -9.8D-18, -4.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.708132 2 Zn s 26 0.397966 2 Zn s 24 -0.383401 2 Zn s - Vector 30 Occ=0.000000E+00 E=-2.683972E-01 - MO Center= 1.5E-14, 1.9E-15, 4.0E+00, r^2= 3.1E+00 + Vector 30 Occ=0.000000D+00 E=-2.683972D-01 + MO Center= -2.1D-14, 1.3D-14, 4.0D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631890 1 Zn s 5 0.472057 1 Zn s 3 -0.367617 1 Zn s - Vector 31 Occ=0.000000E+00 E=-5.570824E-03 - MO Center= 1.7E-14, 9.9E-15, 4.0E+00, r^2= 7.5E+00 + Vector 31 Occ=0.000000D+00 E=-5.570825D-03 + MO Center= -2.9D-14, 5.7D-15, 4.0D+00, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.836380 1 Zn s 5 -1.760926 1 Zn s 3 -0.399320 1 Zn s - Vector 32 Occ=0.000000E+00 E= 1.140388E-01 - MO Center= 2.5E-15, -8.7E-16, -4.0E+00, r^2= 7.8E+00 + Vector 32 Occ=0.000000D+00 E= 1.140388D-01 + MO Center= -7.6D-17, 2.6D-17, -4.0D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.809762 2 Zn s 26 -1.781170 2 Zn s 24 -0.383223 2 Zn s - Vector 33 Occ=0.000000E+00 E= 1.339504E+00 - MO Center= -6.5E-16, -1.5E-16, 4.0E+00, r^2= 8.8E-01 + Vector 33 Occ=0.000000D+00 E= 1.339504D+00 + MO Center= 1.1D-15, -8.3D-16, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.031519 1 Zn d 2 16 -0.657725 1 Zn d 2 + 17 1.031518 1 Zn d -2 12 -0.657725 1 Zn d -2 - Vector 34 Occ=0.000000E+00 E= 1.339504E+00 - MO Center= 5.5E-16, 3.3E-17, 4.0E+00, r^2= 8.8E-01 + Vector 34 Occ=0.000000D+00 E= 1.339504D+00 + MO Center= 4.5D-16, -5.0D-16, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.031519 1 Zn d -2 12 -0.657725 1 Zn d -2 + 21 1.031518 1 Zn d 2 16 -0.657725 1 Zn d 2 - Vector 35 Occ=0.000000E+00 E= 1.339504E+00 - MO Center= -2.3E-16, 9.8E-15, 4.0E+00, r^2= 8.8E-01 + Vector 35 Occ=0.000000D+00 E= 1.339504D+00 + MO Center= 7.5D-16, -5.2D-15, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.031467 1 Zn d -1 13 -0.657692 1 Zn d -1 + 18 1.020484 1 Zn d -1 13 -0.650689 1 Zn d -1 + 20 0.150474 1 Zn d 1 - Vector 36 Occ=0.000000E+00 E= 1.339504E+00 - MO Center= 2.2E-15, 1.9E-17, 4.0E+00, r^2= 8.8E-01 + Vector 36 Occ=0.000000D+00 E= 1.339504D+00 + MO Center= -6.2D-15, -9.2D-16, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.031467 1 Zn d 1 15 -0.657692 1 Zn d 1 + 20 1.020484 1 Zn d 1 15 -0.650689 1 Zn d 1 + 18 -0.150474 1 Zn d -1 - Vector 37 Occ=0.000000E+00 E= 1.339504E+00 - MO Center= -3.7E-15, 5.3E-15, 4.0E+00, r^2= 8.8E-01 + Vector 37 Occ=0.000000D+00 E= 1.339504D+00 + MO Center= -1.6D-15, -4.7D-15, 4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.031519 1 Zn d 0 14 -0.657725 1 Zn d 0 - Vector 38 Occ=0.000000E+00 E= 1.588275E+00 - MO Center= -4.1E-17, 9.0E-18, -4.0E+00, r^2= 8.8E-01 + Vector 38 Occ=0.000000D+00 E= 1.588275D+00 + MO Center= 1.3D-17, -2.5D-16, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029136 2 Zn d 0 35 -0.664341 2 Zn d 0 - Vector 39 Occ=0.000000E+00 E= 1.588401E+00 - MO Center= 2.0E-19, 4.9E-18, -4.0E+00, r^2= 8.8E-01 + Vector 39 Occ=0.000000D+00 E= 1.588401D+00 + MO Center= -4.8D-17, -3.6D-16, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.028960 2 Zn d -1 34 -0.664198 2 Zn d -1 + 39 1.020362 2 Zn d -1 34 -0.658649 2 Zn d -1 - Vector 40 Occ=0.000000E+00 E= 1.588401E+00 - MO Center= -6.5E-17, -8.5E-19, -4.0E+00, r^2= 8.8E-01 + Vector 40 Occ=0.000000D+00 E= 1.588401D+00 + MO Center= 4.6D-17, -9.0D-18, -4.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.028960 2 Zn d 1 36 -0.664198 2 Zn d 1 + 41 1.020362 2 Zn d 1 36 -0.658649 2 Zn d 1 center of mass @@ -5907,8 +5965,8 @@ Zn -> Zn(+) ET moments of inertia (a.u.) ------------------ - 7305.437680090347 0.000000000000 0.000000000000 - 0.000000000000 7305.437680090347 0.000000000000 + 7305.437680090348 0.000000000000 0.000000000000 + 0.000000000000 7305.437680090348 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -6142,10 +6200,10 @@ Zn -> Zn(+) ET 2 0 0 2 37.929881 -1725.015476 -1665.276383 3428.221739 - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values - Task times cpu: 7.4s wall: 7.7s + Task times cpu: 0.3s wall: 0.4s NWChem Input Module @@ -6158,20 +6216,20 @@ Zn -> Zn(+) ET MO vectors for reactants: zna.mo MO vectors for products : znb.mo - Electronic energy of reactants H(RR) -3614.3767898065 - Electronic energy of products H(PP) -3614.3767898065 + Electronic energy of reactants H(RR) -3614.3767898053 + Electronic energy of products H(PP) -3614.3767898053 - Reactants/Products overlap S(RP) : -2.28E-02 + Reactants/Products overlap S(RP) : 2.28D-02 Reactants/Products interaction energy: ------------------------------------- - One-electron contribution H1(RP) 115.8323850700 + One-electron contribution H1(RP) -115.8323874679 Beginning calculation of 2e contribution - Two-electron integral screening (tol2e) : 2.28E-09 + Two-electron integral screening (tol2e) : 2.28D-09 - Two-electron contribution H2(RP) -33.3218299672 - Total interaction energy H(RP) 82.5105551029 + Two-electron contribution H2(RP) 33.3218306414 + Total interaction energy H(RP) -82.5105568265 Electron Transfer Coupling Energy |V(RP)| 0.0002194240 48.158 cm-1 @@ -6179,7 +6237,7 @@ Zn -> Zn(+) ET 0.138 kcal/mol - Task times cpu: 11.8s wall: 12.1s + Task times cpu: 0.4s wall: 0.4s NWChem Input Module @@ -6201,8 +6259,8 @@ Zn -> Zn(+) ET beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = ./zna.mo - output vectors = ./zna.mo + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo use symmetry = F symmetry adapt = F @@ -6216,7 +6274,7 @@ Zn -> Zn(+) ET - Forming initial guess at 99.9s + Forming initial guess at 5.0s Loading old vectors from job with title : @@ -6224,7 +6282,7 @@ Zn -> Zn(+) ET Zn -> Zn(+) ET - Starting SCF solution at 99.9s + Starting SCF solution at 5.0s @@ -6232,40 +6290,43 @@ Zn -> Zn(+) ET Quadratically convergent UHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Integral*density screening: 1.000E-07 ---------------------------------------------- - #quartets = 6.097E+03 #integrals = 2.578E+04 #direct = 0.0% #cached =100.0% + #quartets = 6.097D+03 #integrals = 2.578D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3k958/scratch/zn.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 206 + Max. records in memory = 5 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8443637147 1.47E-02 7.13E-03 100.8 - 2 -3554.8443794598 1.36E-04 9.25E-05 101.0 - 3 -3554.8443794921 7.21E-06 5.45E-06 101.3 + 1 -3554.8443637136 1.47D-02 7.13D-03 4.5 + 2 -3554.8443794587 1.36D-04 9.25D-05 4.6 + 3 -3554.8443794910 7.21D-06 5.45D-06 4.6 Final UHF results ------------------ - Total SCF energy = -3554.844379492130 - One electron energy = -5091.675229115760 - Two electron energy = 1468.793774752240 + Total SCF energy = -3554.844379491033 + One electron energy = -5091.675228135477 + Two electron energy = 1468.793773773054 Nuclear repulsion energy = 68.037074871390 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7504 - Time for solution = 7.0s + Time for solution = 0.3s Final alpha eigenvalues @@ -6361,292 +6422,294 @@ Zn -> Zn(+) ET UHF Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 19 Occ=1.000000E+00 E=-1.115918E+00 - MO Center= -7.6E-15, -5.6E-15, -3.5E+00, r^2= 2.7E-01 + Vector 19 Occ=1.000000D+00 E=-1.115918D+00 + MO Center= -6.1D-16, -1.4D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844327 2 Zn d 2 42 0.309529 2 Zn d 2 + 33 0.844031 2 Zn d -2 38 0.309420 2 Zn d -2 - Vector 20 Occ=1.000000E+00 E=-1.115918E+00 - MO Center= -7.7E-15, -5.0E-15, -3.5E+00, r^2= 2.7E-01 + Vector 20 Occ=1.000000D+00 E=-1.115918D+00 + MO Center= 5.5D-16, -1.3D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844327 2 Zn d -2 38 0.309529 2 Zn d -2 + 37 0.844031 2 Zn d 2 42 0.309420 2 Zn d 2 - Vector 21 Occ=1.000000E+00 E=-1.115918E+00 - MO Center= -7.3E-15, -1.1E-14, -3.5E+00, r^2= 2.7E-01 + Vector 21 Occ=1.000000D+00 E=-1.115918D+00 + MO Center= -2.2D-14, 7.3D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.709423 2 Zn d -1 36 -0.457828 2 Zn d 1 - 39 0.260073 2 Zn d -1 41 -0.167839 2 Zn d 1 + 36 0.786205 2 Zn d 1 34 0.307845 2 Zn d -1 + 41 0.288221 2 Zn d 1 - Vector 22 Occ=1.000000E+00 E=-1.115918E+00 - MO Center= -1.0E-14, 7.1E-15, -3.5E+00, r^2= 2.7E-01 + Vector 22 Occ=1.000000D+00 E=-1.115918D+00 + MO Center= 5.9D-15, 1.6D-14, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.709423 2 Zn d 1 34 0.457828 2 Zn d -1 - 41 0.260073 2 Zn d 1 39 0.167839 2 Zn d -1 + 34 0.786205 2 Zn d -1 36 -0.307845 2 Zn d 1 + 39 0.288221 2 Zn d -1 - Vector 23 Occ=1.000000E+00 E=-1.115917E+00 - MO Center= 5.5E-16, -2.8E-15, -3.5E+00, r^2= 2.7E-01 + Vector 23 Occ=1.000000D+00 E=-1.115917D+00 + MO Center= -1.5D-15, -5.1D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844327 2 Zn d 0 40 0.309528 2 Zn d 0 - Vector 24 Occ=1.000000E+00 E=-8.428226E-01 - MO Center= 5.8E-15, 3.1E-14, 3.5E+00, r^2= 2.7E-01 + Vector 24 Occ=1.000000D+00 E=-8.428226D-01 + MO Center= -6.0D-14, 5.0D-14, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844569 1 Zn d 0 19 0.309152 1 Zn d 0 - Vector 25 Occ=1.000000E+00 E=-8.427834E-01 - MO Center= -4.3E-15, 2.2E-15, 3.5E+00, r^2= 2.7E-01 + Vector 25 Occ=1.000000D+00 E=-8.427834D-01 + MO Center= 7.7D-14, -2.8D-14, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.843683 1 Zn d 1 20 0.308776 1 Zn d 1 + 15 0.836227 1 Zn d 1 20 0.306047 1 Zn d 1 - Vector 26 Occ=1.000000E+00 E=-8.427834E-01 - MO Center= -2.0E-14, -3.0E-14, 3.5E+00, r^2= 2.7E-01 + Vector 26 Occ=1.000000D+00 E=-8.427834D-01 + MO Center= 1.1D-14, -2.1D-14, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.843683 1 Zn d -1 18 0.308776 1 Zn d -1 + 13 0.836227 1 Zn d -1 18 0.306047 1 Zn d -1 - Vector 27 Occ=1.000000E+00 E=-8.426689E-01 - MO Center= -1.0E-16, -1.9E-15, 3.5E+00, r^2= 2.7E-01 + Vector 27 Occ=1.000000D+00 E=-8.426689D-01 + MO Center= 2.8D-15, 7.2D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.844670 1 Zn d 2 21 0.308997 1 Zn d 2 + 16 0.598708 1 Zn d 2 12 0.595831 1 Zn d -2 + 21 0.219020 1 Zn d 2 17 0.217967 1 Zn d -2 - Vector 28 Occ=1.000000E+00 E=-8.426689E-01 - MO Center= 1.9E-14, -9.6E-16, 3.5E+00, r^2= 2.7E-01 + Vector 28 Occ=1.000000D+00 E=-8.426689D-01 + MO Center= -3.2D-14, -7.3D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.844670 1 Zn d -2 17 0.308997 1 Zn d -2 + 12 0.598708 1 Zn d -2 16 -0.595831 1 Zn d 2 + 17 0.219020 1 Zn d -2 21 -0.217967 1 Zn d 2 - Vector 29 Occ=1.000000E+00 E=-6.051256E-01 - MO Center= 7.1E-16, 4.5E-16, -3.5E+00, r^2= 2.2E+00 + Vector 29 Occ=1.000000D+00 E=-6.051256D-01 + MO Center= 3.8D-16, -1.8D-16, -3.5D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.993294 2 Zn s 24 -0.440580 2 Zn s - Vector 30 Occ=1.000000E+00 E=-3.632251E-01 - MO Center= -8.8E-17, -1.3E-16, 3.5E+00, r^2= 2.8E+00 + Vector 30 Occ=1.000000D+00 E=-3.632251D-01 + MO Center= 2.4D-17, -4.9D-17, 3.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.709112 1 Zn s 5 0.396998 1 Zn s 3 -0.383609 1 Zn s - Vector 31 Occ=0.000000E+00 E=-3.700950E-02 - MO Center= 5.0E-15, -1.1E-15, -3.5E+00, r^2= 8.5E+00 + Vector 31 Occ=0.000000D+00 E=-3.700950D-02 + MO Center= -3.0D-15, -1.9D-15, -3.5D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.814601 2 Zn s 25 -1.664575 2 Zn s 24 0.314802 2 Zn s - Vector 32 Occ=0.000000E+00 E= 1.057690E-01 - MO Center= -3.7E-15, 3.3E-16, 3.5E+00, r^2= 8.2E+00 + Vector 32 Occ=0.000000D+00 E= 1.057690D-01 + MO Center= 3.7D-15, 3.5D-15, 3.5D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.809224 1 Zn s 5 -1.783538 1 Zn s 3 -0.382524 1 Zn s 26 0.207096 2 Zn s 25 -0.179057 2 Zn s - Vector 33 Occ=0.000000E+00 E= 1.310786E+00 - MO Center= 6.8E-18, -1.2E-17, -3.5E+00, r^2= 8.8E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.029014 2 Zn d 2 37 -0.664673 2 Zn d 2 - - Vector 34 Occ=0.000000E+00 E= 1.310786E+00 - MO Center= -3.9E-17, 7.1E-17, -3.5E+00, r^2= 8.8E-01 + Vector 33 Occ=0.000000D+00 E= 1.310786D+00 + MO Center= -7.9D-16, 9.7D-16, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.029014 2 Zn d -2 33 -0.664673 2 Zn d -2 - Vector 35 Occ=0.000000E+00 E= 1.310787E+00 - MO Center= 1.8E-14, 1.6E-14, -3.5E+00, r^2= 8.8E-01 + Vector 34 Occ=0.000000D+00 E= 1.310786D+00 + MO Center= -2.8D-16, -4.4D-16, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.769049 2 Zn d 1 39 -0.683692 2 Zn d -1 - 36 -0.496753 2 Zn d 1 34 0.441618 2 Zn d -1 + 42 1.029014 2 Zn d 2 37 -0.664673 2 Zn d 2 - Vector 36 Occ=0.000000E+00 E= 1.310787E+00 - MO Center= -1.2E-14, 1.4E-14, -3.5E+00, r^2= 8.8E-01 + Vector 35 Occ=0.000000D+00 E= 1.310787D+00 + MO Center= 2.2D-16, -3.2D-14, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.769049 2 Zn d -1 41 0.683692 2 Zn d 1 - 34 -0.496753 2 Zn d -1 36 -0.441618 2 Zn d 1 + 39 1.028991 2 Zn d -1 34 -0.664658 2 Zn d -1 - Vector 37 Occ=0.000000E+00 E= 1.310791E+00 - MO Center= -9.8E-16, -1.0E-15, -3.5E+00, r^2= 8.8E-01 + Vector 36 Occ=0.000000D+00 E= 1.310787D+00 + MO Center= 1.8D-14, 1.2D-16, -3.5D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.028991 2 Zn d 1 36 -0.664658 2 Zn d 1 + + Vector 37 Occ=0.000000D+00 E= 1.310791D+00 + MO Center= 1.8D-15, -9.6D-15, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029015 2 Zn d 0 35 -0.664673 2 Zn d 0 - Vector 38 Occ=0.000000E+00 E= 1.578255E+00 - MO Center= 1.0E-17, 2.8E-17, 3.5E+00, r^2= 8.8E-01 + Vector 38 Occ=0.000000D+00 E= 1.578255D+00 + MO Center= 1.2D-16, 1.0D-16, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029128 1 Zn d 0 14 -0.664364 1 Zn d 0 - Vector 39 Occ=0.000000E+00 E= 1.578443E+00 - MO Center= 2.7E-17, 7.0E-19, 3.5E+00, r^2= 8.8E-01 + Vector 39 Occ=0.000000D+00 E= 1.578443D+00 + MO Center= -3.2D-18, 1.5D-17, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.028869 1 Zn d 1 15 -0.664155 1 Zn d 1 + 18 1.006500 1 Zn d -1 13 -0.649716 1 Zn d -1 + 20 0.214678 1 Zn d 1 - Vector 40 Occ=0.000000E+00 E= 1.578443E+00 - MO Center= -3.1E-19, 2.1E-17, 3.5E+00, r^2= 8.8E-01 + Vector 40 Occ=0.000000D+00 E= 1.578443D+00 + MO Center= 1.2D-16, 2.6D-17, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.028869 1 Zn d -1 13 -0.664155 1 Zn d -1 + 20 1.006500 1 Zn d 1 15 -0.649716 1 Zn d 1 + 18 -0.214678 1 Zn d -1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 19 Occ=1.000000E+00 E=-1.113289E+00 - MO Center= -3.8E-15, -3.9E-15, -3.5E+00, r^2= 2.7E-01 + Vector 19 Occ=1.000000D+00 E=-1.113289D+00 + MO Center= 6.6D-15, 8.7D-17, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.849745 2 Zn d 2 42 0.301086 2 Zn d 2 + 33 0.849454 2 Zn d -2 38 0.300983 2 Zn d -2 - Vector 20 Occ=1.000000E+00 E=-1.113289E+00 - MO Center= -3.4E-15, -5.1E-15, -3.5E+00, r^2= 2.7E-01 + Vector 20 Occ=1.000000D+00 E=-1.113289D+00 + MO Center= 4.6D-15, 1.6D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.849745 2 Zn d -2 38 0.301086 2 Zn d -2 + 37 0.849454 2 Zn d 2 42 0.300983 2 Zn d 2 - Vector 21 Occ=1.000000E+00 E=-1.113289E+00 - MO Center= -2.0E-15, -1.3E-14, -3.5E+00, r^2= 2.7E-01 + Vector 21 Occ=1.000000D+00 E=-1.113289D+00 + MO Center= -7.4D-17, -4.2D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.825121 2 Zn d -1 39 0.292361 2 Zn d -1 - 36 -0.203081 2 Zn d 1 + 34 0.778264 2 Zn d -1 36 0.341133 2 Zn d 1 + 39 0.275758 2 Zn d -1 - Vector 22 Occ=1.000000E+00 E=-1.113289E+00 - MO Center= 3.6E-16, -2.2E-16, -3.5E+00, r^2= 2.7E-01 + Vector 22 Occ=1.000000D+00 E=-1.113289D+00 + MO Center= -4.4D-15, -4.0D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.825121 2 Zn d 1 41 0.292361 2 Zn d 1 - 34 0.203081 2 Zn d -1 + 36 0.778264 2 Zn d 1 34 -0.341133 2 Zn d -1 + 41 0.275758 2 Zn d 1 - Vector 23 Occ=1.000000E+00 E=-1.113289E+00 - MO Center= -3.2E-15, -1.9E-15, -3.5E+00, r^2= 2.7E-01 + Vector 23 Occ=1.000000D+00 E=-1.113289D+00 + MO Center= 1.7D-14, 3.7D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.849745 2 Zn d 0 40 0.301086 2 Zn d 0 - Vector 24 Occ=1.000000E+00 E=-8.428166E-01 - MO Center= -8.2E-15, 2.1E-14, 3.5E+00, r^2= 2.7E-01 + Vector 24 Occ=1.000000D+00 E=-8.428166D-01 + MO Center= 3.9D-15, 2.4D-14, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844582 1 Zn d 0 19 0.309132 1 Zn d 0 - Vector 25 Occ=1.000000E+00 E=-8.427774E-01 - MO Center= 1.0E-14, -1.9E-14, 3.5E+00, r^2= 2.7E-01 + Vector 25 Occ=1.000000D+00 E=-8.427774D-01 + MO Center= 8.7D-16, -2.6D-14, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.797423 1 Zn d -1 18 0.291822 1 Zn d -1 - 15 0.278355 1 Zn d 1 + 13 0.843311 1 Zn d -1 18 0.308615 1 Zn d -1 - Vector 26 Occ=1.000000E+00 E=-8.427774E-01 - MO Center= 9.8E-16, -1.8E-15, 3.5E+00, r^2= 2.7E-01 + Vector 26 Occ=1.000000D+00 E=-8.427774D-01 + MO Center= -3.9D-15, 9.5D-16, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.797423 1 Zn d 1 20 0.291822 1 Zn d 1 - 13 -0.278355 1 Zn d -1 + 15 0.843311 1 Zn d 1 20 0.308615 1 Zn d 1 - Vector 27 Occ=1.000000E+00 E=-8.426627E-01 - MO Center= -2.1E-15, -2.5E-15, 3.5E+00, r^2= 2.7E-01 + Vector 27 Occ=1.000000D+00 E=-8.426627D-01 + MO Center= 1.5D-15, -1.3D-17, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.844682 1 Zn d 2 21 0.308977 1 Zn d 2 + 12 0.752444 1 Zn d -2 16 -0.383819 1 Zn d 2 + 17 0.275237 1 Zn d -2 - Vector 28 Occ=1.000000E+00 E=-8.426627E-01 - MO Center= -8.9E-16, 2.2E-15, 3.5E+00, r^2= 2.7E-01 + Vector 28 Occ=1.000000D+00 E=-8.426627D-01 + MO Center= -2.5D-15, 1.3D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.844682 1 Zn d -2 17 0.308977 1 Zn d -2 + 16 0.752444 1 Zn d 2 12 0.383819 1 Zn d -2 + 21 0.275237 1 Zn d 2 - Vector 29 Occ=1.000000E+00 E=-3.627808E-01 - MO Center= 5.1E-17, 1.2E-16, 3.5E+00, r^2= 2.9E+00 + Vector 29 Occ=1.000000D+00 E=-3.627808D-01 + MO Center= 1.4D-16, 1.4D-16, 3.5D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.707201 1 Zn s 5 0.397898 1 Zn s 3 -0.383000 1 Zn s - Vector 30 Occ=0.000000E+00 E=-2.683665E-01 - MO Center= 2.2E-14, -4.5E-14, -3.5E+00, r^2= 3.1E+00 + Vector 30 Occ=0.000000D+00 E=-2.683665D-01 + MO Center= -1.4D-16, 1.4D-15, -3.5D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.631465 2 Zn s 26 0.471825 2 Zn s 24 -0.367385 2 Zn s - Vector 31 Occ=0.000000E+00 E=-5.844807E-03 - MO Center= 2.5E-15, -4.2E-14, -3.4E+00, r^2= 7.8E+00 + Vector 31 Occ=0.000000D+00 E=-5.844807D-03 + MO Center= 9.6D-15, 5.4D-15, -3.4D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.826760 2 Zn s 26 -1.750110 2 Zn s 24 -0.397546 2 Zn s 4 0.157650 1 Zn s - Vector 32 Occ=0.000000E+00 E= 1.061709E-01 - MO Center= 1.6E-17, 1.0E-15, 3.4E+00, r^2= 8.4E+00 + Vector 32 Occ=0.000000D+00 E= 1.061709D-01 + MO Center= -8.1D-15, -6.8D-15, 3.4D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.806556 1 Zn s 5 -1.780637 1 Zn s 3 -0.382026 1 Zn s 26 0.245454 2 Zn s 25 -0.231311 2 Zn s - Vector 33 Occ=0.000000E+00 E= 1.339836E+00 - MO Center= 1.3E-16, -2.3E-17, -3.5E+00, r^2= 8.8E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.031516 2 Zn d 2 37 -0.657732 2 Zn d 2 - - Vector 34 Occ=0.000000E+00 E= 1.339836E+00 - MO Center= -1.6E-16, -6.1E-17, -3.5E+00, r^2= 8.8E-01 + Vector 33 Occ=0.000000D+00 E= 1.339836D+00 + MO Center= -7.4D-16, -1.9D-17, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.031516 2 Zn d -2 33 -0.657732 2 Zn d -2 - Vector 35 Occ=0.000000E+00 E= 1.339837E+00 - MO Center= 1.9E-15, 8.4E-15, -3.5E+00, r^2= 8.8E-01 + Vector 34 Occ=0.000000D+00 E= 1.339836D+00 + MO Center= 8.0D-17, -1.8D-17, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.006438 2 Zn d -1 34 -0.641741 2 Zn d -1 - 41 -0.226072 2 Zn d 1 + 42 1.031516 2 Zn d 2 37 -0.657732 2 Zn d 2 - Vector 36 Occ=0.000000E+00 E= 1.339837E+00 - MO Center= 2.1E-14, -4.7E-15, -3.5E+00, r^2= 8.8E-01 + Vector 35 Occ=0.000000D+00 E= 1.339837D+00 + MO Center= -8.8D-18, -7.6D-16, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.006438 2 Zn d 1 36 -0.641741 2 Zn d 1 - 39 0.226072 2 Zn d -1 + 39 1.031451 2 Zn d -1 34 -0.657691 2 Zn d -1 - Vector 37 Occ=0.000000E+00 E= 1.339840E+00 - MO Center= 1.9E-14, 5.5E-15, -3.5E+00, r^2= 8.8E-01 + Vector 36 Occ=0.000000D+00 E= 1.339837D+00 + MO Center= 3.2D-15, -3.7D-17, -3.5D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.031451 2 Zn d 1 36 -0.657691 2 Zn d 1 + + Vector 37 Occ=0.000000D+00 E= 1.339840D+00 + MO Center= -1.6D-14, -1.5D-15, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.031517 2 Zn d 0 35 -0.657732 2 Zn d 0 - Vector 38 Occ=0.000000E+00 E= 1.578319E+00 - MO Center= 2.8E-18, -3.1E-17, 3.5E+00, r^2= 8.8E-01 + Vector 38 Occ=0.000000D+00 E= 1.578319D+00 + MO Center= 5.9D-17, -1.1D-16, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029134 1 Zn d 0 14 -0.664348 1 Zn d 0 - Vector 39 Occ=0.000000E+00 E= 1.578508E+00 - MO Center= 5.8E-18, 1.9E-19, 3.5E+00, r^2= 8.8E-01 + Vector 39 Occ=0.000000D+00 E= 1.578508D+00 + MO Center= -3.3D-17, -1.7D-16, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.028590 1 Zn d 1 15 -0.663955 1 Zn d 1 + 18 1.011568 1 Zn d -1 13 -0.652967 1 Zn d -1 + 20 -0.189398 1 Zn d 1 - Vector 40 Occ=0.000000E+00 E= 1.578508E+00 - MO Center= 2.1E-18, -6.1E-17, 3.5E+00, r^2= 8.8E-01 + Vector 40 Occ=0.000000D+00 E= 1.578508D+00 + MO Center= 8.6D-17, -1.6D-17, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.028590 1 Zn d -1 13 -0.663955 1 Zn d -1 + 20 1.011568 1 Zn d 1 15 -0.652967 1 Zn d 1 + 18 0.189398 1 Zn d -1 center of mass @@ -6890,10 +6953,10 @@ Zn -> Zn(+) ET 2 0 0 2 24.565277 -1323.263145 -1276.903847 2624.732269 - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values - Task times cpu: 7.7s wall: 8.1s + Task times cpu: 0.3s wall: 0.4s NWChem Input Module @@ -6915,8 +6978,8 @@ Zn -> Zn(+) ET beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = ./znb.mo - output vectors = ./znb.mo + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo use symmetry = F symmetry adapt = F @@ -6930,7 +6993,7 @@ Zn -> Zn(+) ET - Forming initial guess at 108.1s + Forming initial guess at 5.4s Loading old vectors from job with title : @@ -6938,7 +7001,7 @@ Zn -> Zn(+) ET Zn -> Zn(+) ET - Starting SCF solution at 108.1s + Starting SCF solution at 5.4s @@ -6946,40 +7009,43 @@ Zn -> Zn(+) ET Quadratically convergent UHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Integral*density screening: 1.000E-07 ---------------------------------------------- - #quartets = 6.097E+03 #integrals = 2.578E+04 #direct = 0.0% #cached =100.0% + #quartets = 6.097D+03 #integrals = 2.578D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3k958/scratch/zn.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 206 + Max. records in memory = 5 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8443637147 1.47E-02 7.13E-03 108.5 - 2 -3554.8443794598 1.36E-04 9.25E-05 108.7 - 3 -3554.8443794921 7.21E-06 5.45E-06 108.9 + 1 -3554.8443637136 1.47D-02 7.13D-03 4.9 + 2 -3554.8443794587 1.36D-04 9.25D-05 4.9 + 3 -3554.8443794910 7.21D-06 5.45D-06 4.9 Final UHF results ------------------ - Total SCF energy = -3554.844379492131 - One electron energy = -5091.675229115762 - Two electron energy = 1468.793774752241 + Total SCF energy = -3554.844379491034 + One electron energy = -5091.675228135477 + Two electron energy = 1468.793773773054 Nuclear repulsion energy = 68.037074871390 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7504 - Time for solution = 7.0s + Time for solution = 0.3s Final alpha eigenvalues @@ -7075,286 +7141,294 @@ Zn -> Zn(+) ET UHF Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 19 Occ=1.000000E+00 E=-1.115918E+00 - MO Center= -1.8E-15, 1.0E-14, 3.5E+00, r^2= 2.7E-01 + Vector 19 Occ=1.000000D+00 E=-1.115918D+00 + MO Center= -5.8D-15, 1.8D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.844327 1 Zn d 2 21 0.309529 1 Zn d 2 + 12 0.840335 1 Zn d -2 17 0.308065 1 Zn d -2 - Vector 20 Occ=1.000000E+00 E=-1.115918E+00 - MO Center= 2.2E-15, 4.5E-14, 3.5E+00, r^2= 2.7E-01 + Vector 20 Occ=1.000000D+00 E=-1.115918D+00 + MO Center= 4.9D-16, 3.0D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.844327 1 Zn d -2 17 0.309529 1 Zn d -2 + 16 0.840335 1 Zn d 2 21 0.308065 1 Zn d 2 - Vector 21 Occ=1.000000E+00 E=-1.115918E+00 - MO Center= 1.7E-14, -4.5E-14, 3.5E+00, r^2= 2.7E-01 + Vector 21 Occ=1.000000D+00 E=-1.115918D+00 + MO Center= 7.6D-15, 1.3D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.824080 1 Zn d -1 18 0.302106 1 Zn d -1 - 15 0.183792 1 Zn d 1 + 13 0.844309 1 Zn d -1 18 0.309522 1 Zn d -1 - Vector 22 Occ=1.000000E+00 E=-1.115918E+00 - MO Center= 6.6E-17, -3.2E-14, 3.5E+00, r^2= 2.7E-01 + Vector 22 Occ=1.000000D+00 E=-1.115918D+00 + MO Center= 7.3D-16, -1.2D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.824080 1 Zn d 1 20 0.302106 1 Zn d 1 - 13 -0.183792 1 Zn d -1 + 15 0.844309 1 Zn d 1 20 0.309522 1 Zn d 1 - Vector 23 Occ=1.000000E+00 E=-1.115917E+00 - MO Center= -1.2E-14, 4.0E-14, 3.5E+00, r^2= 2.7E-01 + Vector 23 Occ=1.000000D+00 E=-1.115917D+00 + MO Center= 5.2D-15, 1.8D-16, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844327 1 Zn d 0 19 0.309528 1 Zn d 0 - Vector 24 Occ=1.000000E+00 E=-8.428226E-01 - MO Center= -7.0E-15, 9.0E-15, -3.5E+00, r^2= 2.7E-01 + Vector 24 Occ=1.000000D+00 E=-8.428226D-01 + MO Center= -1.1D-14, -2.0D-14, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844569 2 Zn d 0 40 0.309152 2 Zn d 0 - Vector 25 Occ=1.000000E+00 E=-8.427834E-01 - MO Center= -8.3E-15, 6.5E-15, -3.5E+00, r^2= 2.7E-01 + Vector 25 Occ=1.000000D+00 E=-8.427834D-01 + MO Center= -3.5D-15, 5.3D-14, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.606833 2 Zn d -1 36 0.587450 2 Zn d 1 - 39 0.222092 2 Zn d -1 41 0.214998 2 Zn d 1 + 34 0.723962 2 Zn d -1 36 -0.434998 2 Zn d 1 + 39 0.264959 2 Zn d -1 41 -0.159203 2 Zn d 1 - Vector 26 Occ=1.000000E+00 E=-8.427834E-01 - MO Center= 2.9E-15, 3.4E-15, -3.5E+00, r^2= 2.7E-01 + Vector 26 Occ=1.000000D+00 E=-8.427834D-01 + MO Center= -1.8D-15, 1.4D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.606833 2 Zn d 1 34 -0.587450 2 Zn d -1 - 41 0.222092 2 Zn d 1 39 -0.214998 2 Zn d -1 + 36 0.723962 2 Zn d 1 34 0.434998 2 Zn d -1 + 41 0.264959 2 Zn d 1 39 0.159203 2 Zn d -1 - Vector 27 Occ=1.000000E+00 E=-8.426689E-01 - MO Center= 6.6E-16, 2.9E-16, -3.5E+00, r^2= 2.7E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 37 0.844670 2 Zn d 2 42 0.308997 2 Zn d 2 - - Vector 28 Occ=1.000000E+00 E=-8.426689E-01 - MO Center= 1.2E-14, -1.9E-14, -3.5E+00, r^2= 2.7E-01 + Vector 27 Occ=1.000000D+00 E=-8.426689D-01 + MO Center= -3.4D-15, -3.6D-15, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 33 0.844670 2 Zn d -2 38 0.308997 2 Zn d -2 - Vector 29 Occ=1.000000E+00 E=-6.051256E-01 - MO Center= -3.5E-16, -2.9E-16, 3.5E+00, r^2= 2.2E+00 + Vector 28 Occ=1.000000D+00 E=-8.426689D-01 + MO Center= 1.9D-14, -3.1D-14, -3.5D+00, r^2= 2.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.844670 2 Zn d 2 42 0.308997 2 Zn d 2 + + Vector 29 Occ=1.000000D+00 E=-6.051256D-01 + MO Center= 6.1D-16, -1.1D-17, 3.5D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.993294 1 Zn s 3 -0.440580 1 Zn s - Vector 30 Occ=1.000000E+00 E=-3.632251E-01 - MO Center= -1.3E-16, -5.3E-17, -3.5E+00, r^2= 2.8E+00 + Vector 30 Occ=1.000000D+00 E=-3.632251D-01 + MO Center= 5.8D-17, -8.6D-17, -3.5D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.709112 2 Zn s 26 0.396998 2 Zn s 24 -0.383609 2 Zn s - Vector 31 Occ=0.000000E+00 E=-3.700950E-02 - MO Center= 1.4E-15, -1.3E-15, 3.5E+00, r^2= 8.5E+00 + Vector 31 Occ=0.000000D+00 E=-3.700950D-02 + MO Center= 1.6D-14, 2.1D-15, 3.5D+00, r^2= 8.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.814601 1 Zn s 4 -1.664575 1 Zn s 3 0.314802 1 Zn s - Vector 32 Occ=0.000000E+00 E= 1.057690E-01 - MO Center= -3.6E-15, 4.6E-16, -3.5E+00, r^2= 8.2E+00 + Vector 32 Occ=0.000000D+00 E= 1.057690D-01 + MO Center= -4.7D-15, 3.2D-16, -3.5D+00, r^2= 8.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.809224 2 Zn s 26 -1.783538 2 Zn s 24 -0.382524 2 Zn s 5 0.207096 1 Zn s 4 -0.179057 1 Zn s - Vector 33 Occ=0.000000E+00 E= 1.310786E+00 - MO Center= 1.3E-16, -5.5E-17, 3.5E+00, r^2= 8.8E-01 + Vector 33 Occ=0.000000D+00 E= 1.310786D+00 + MO Center= 3.0D-16, 8.3D-17, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.029014 1 Zn d 2 16 -0.664673 1 Zn d 2 + 17 1.028989 1 Zn d -2 12 -0.664657 1 Zn d -2 - Vector 34 Occ=0.000000E+00 E= 1.310786E+00 - MO Center= -1.5E-17, 4.1E-17, 3.5E+00, r^2= 8.8E-01 + Vector 34 Occ=0.000000D+00 E= 1.310786D+00 + MO Center= -1.2D-17, -3.4D-16, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.029014 1 Zn d -2 12 -0.664673 1 Zn d -2 + 21 1.028989 1 Zn d 2 16 -0.664657 1 Zn d 2 - Vector 35 Occ=0.000000E+00 E= 1.310787E+00 - MO Center= -5.9E-16, 3.2E-14, 3.5E+00, r^2= 8.8E-01 + Vector 35 Occ=0.000000D+00 E= 1.310787D+00 + MO Center= -7.6D-17, 1.4D-16, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.028839 1 Zn d -1 13 -0.664560 1 Zn d -1 + 18 0.918587 1 Zn d -1 13 -0.593345 1 Zn d -1 + 20 0.463755 1 Zn d 1 15 -0.299554 1 Zn d 1 - Vector 36 Occ=0.000000E+00 E= 1.310787E+00 - MO Center= -1.3E-14, -2.5E-16, 3.5E+00, r^2= 8.8E-01 + Vector 36 Occ=0.000000D+00 E= 1.310787D+00 + MO Center= -4.6D-15, -2.3D-15, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.028839 1 Zn d 1 15 -0.664560 1 Zn d 1 + 20 0.918587 1 Zn d 1 15 -0.593345 1 Zn d 1 + 18 -0.463755 1 Zn d -1 13 0.299554 1 Zn d -1 - Vector 37 Occ=0.000000E+00 E= 1.310791E+00 - MO Center= 3.6E-15, -1.1E-14, 3.5E+00, r^2= 8.8E-01 + Vector 37 Occ=0.000000D+00 E= 1.310791D+00 + MO Center= 1.7D-15, 5.1D-16, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029015 1 Zn d 0 14 -0.664673 1 Zn d 0 - Vector 38 Occ=0.000000E+00 E= 1.578255E+00 - MO Center= -1.9E-18, 1.3E-17, -3.5E+00, r^2= 8.8E-01 + Vector 38 Occ=0.000000D+00 E= 1.578255D+00 + MO Center= -1.3D-17, -8.3D-17, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029128 2 Zn d 0 35 -0.664364 2 Zn d 0 - Vector 39 Occ=0.000000E+00 E= 1.578443E+00 - MO Center= 9.5E-18, 1.1E-18, -3.5E+00, r^2= 8.8E-01 + Vector 39 Occ=0.000000D+00 E= 1.578443D+00 + MO Center= 3.9D-19, -1.6D-17, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.029097 2 Zn d 1 36 -0.664302 2 Zn d 1 + 39 1.025996 2 Zn d -1 34 -0.662301 2 Zn d -1 - Vector 40 Occ=0.000000E+00 E= 1.578443E+00 - MO Center= -5.8E-19, 3.4E-17, -3.5E+00, r^2= 8.8E-01 + Vector 40 Occ=0.000000D+00 E= 1.578443D+00 + MO Center= -3.8D-17, -5.0D-18, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.029097 2 Zn d -1 34 -0.664302 2 Zn d -1 + 41 1.025996 2 Zn d 1 36 -0.662301 2 Zn d 1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 19 Occ=1.000000E+00 E=-1.113289E+00 - MO Center= -3.8E-15, 1.6E-14, 3.5E+00, r^2= 2.7E-01 + Vector 19 Occ=1.000000D+00 E=-1.113289D+00 + MO Center= 9.9D-14, 3.0D-14, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.849745 1 Zn d 2 21 0.301086 1 Zn d 2 + 12 0.810097 1 Zn d -2 17 0.287038 1 Zn d -2 + 16 -0.256535 1 Zn d 2 - Vector 20 Occ=1.000000E+00 E=-1.113289E+00 - MO Center= -7.2E-15, -1.1E-14, 3.5E+00, r^2= 2.7E-01 + Vector 20 Occ=1.000000D+00 E=-1.113289D+00 + MO Center= -2.3D-14, -2.8D-14, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.849745 1 Zn d -2 17 0.301086 1 Zn d -2 + 16 0.810097 1 Zn d 2 21 0.287038 1 Zn d 2 + 12 0.256535 1 Zn d -2 - Vector 21 Occ=1.000000E+00 E=-1.113289E+00 - MO Center= 5.4E-15, 1.9E-14, 3.5E+00, r^2= 2.7E-01 + Vector 21 Occ=1.000000D+00 E=-1.113289D+00 + MO Center= -9.0D-14, -4.1D-14, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.849048 1 Zn d -1 18 0.300839 1 Zn d -1 + 13 0.822373 1 Zn d -1 18 0.291387 1 Zn d -1 + 15 -0.213939 1 Zn d 1 - Vector 22 Occ=1.000000E+00 E=-1.113289E+00 - MO Center= -8.9E-17, 2.3E-14, 3.5E+00, r^2= 2.7E-01 + Vector 22 Occ=1.000000D+00 E=-1.113289D+00 + MO Center= 8.2D-15, 4.6D-14, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.849048 1 Zn d 1 20 0.300839 1 Zn d 1 + 15 0.822373 1 Zn d 1 20 0.291387 1 Zn d 1 + 13 0.213939 1 Zn d -1 - Vector 23 Occ=1.000000E+00 E=-1.113289E+00 - MO Center= 9.4E-15, -1.8E-14, 3.5E+00, r^2= 2.7E-01 + Vector 23 Occ=1.000000D+00 E=-1.113289D+00 + MO Center= 7.7D-15, 2.5D-15, 3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.849745 1 Zn d 0 19 0.301086 1 Zn d 0 - Vector 24 Occ=1.000000E+00 E=-8.428166E-01 - MO Center= -1.1E-14, 5.5E-15, -3.5E+00, r^2= 2.7E-01 + Vector 24 Occ=1.000000D+00 E=-8.428166D-01 + MO Center= 7.2D-16, -3.9D-14, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844582 2 Zn d 0 40 0.309132 2 Zn d 0 - Vector 25 Occ=1.000000E+00 E=-8.427774E-01 - MO Center= 1.1E-14, 4.0E-15, -3.5E+00, r^2= 2.7E-01 + Vector 25 Occ=1.000000D+00 E=-8.427774D-01 + MO Center= 2.4D-14, 1.2D-14, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.838289 2 Zn d 1 41 0.306777 2 Zn d 1 + 36 0.754267 2 Zn d 1 34 -0.380061 2 Zn d -1 + 41 0.276029 2 Zn d 1 - Vector 26 Occ=1.000000E+00 E=-8.427774E-01 - MO Center= 2.5E-15, -6.3E-15, -3.5E+00, r^2= 2.7E-01 + Vector 26 Occ=1.000000D+00 E=-8.427774D-01 + MO Center= -2.1D-14, 3.8D-14, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.838289 2 Zn d -1 39 0.306777 2 Zn d -1 + 34 0.754267 2 Zn d -1 36 0.380061 2 Zn d 1 + 39 0.276029 2 Zn d -1 - Vector 27 Occ=1.000000E+00 E=-8.426627E-01 - MO Center= -4.4E-16, -4.8E-16, -3.5E+00, r^2= 2.7E-01 + Vector 27 Occ=1.000000D+00 E=-8.426627D-01 + MO Center= 3.1D-15, -1.0D-14, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844683 2 Zn d 2 42 0.308977 2 Zn d 2 + 33 0.844682 2 Zn d -2 38 0.308977 2 Zn d -2 - Vector 28 Occ=1.000000E+00 E=-8.426627E-01 - MO Center= -1.8E-15, -2.5E-15, -3.5E+00, r^2= 2.7E-01 + Vector 28 Occ=1.000000D+00 E=-8.426627D-01 + MO Center= -7.2D-15, -3.8D-16, -3.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844683 2 Zn d -2 38 0.308977 2 Zn d -2 + 37 0.844682 2 Zn d 2 42 0.308977 2 Zn d 2 - Vector 29 Occ=1.000000E+00 E=-3.627808E-01 - MO Center= 1.5E-16, -2.0E-17, -3.5E+00, r^2= 2.9E+00 + Vector 29 Occ=1.000000D+00 E=-3.627808D-01 + MO Center= 1.5D-17, 5.1D-18, -3.5D+00, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.707201 2 Zn s 26 0.397898 2 Zn s 24 -0.383000 2 Zn s - Vector 30 Occ=0.000000E+00 E=-2.683665E-01 - MO Center= 2.0E-14, -1.9E-15, 3.5E+00, r^2= 3.1E+00 + Vector 30 Occ=0.000000D+00 E=-2.683665D-01 + MO Center= -2.4D-14, 1.2D-14, 3.5D+00, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.631465 1 Zn s 5 0.471825 1 Zn s 3 -0.367385 1 Zn s - Vector 31 Occ=0.000000E+00 E=-5.844807E-03 - MO Center= 2.9E-14, -2.8E-15, 3.4E+00, r^2= 7.8E+00 + Vector 31 Occ=0.000000D+00 E=-5.844807D-03 + MO Center= -4.0D-14, 1.6D-15, 3.4D+00, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.826760 1 Zn s 5 -1.750110 1 Zn s 3 -0.397546 1 Zn s 25 0.157650 2 Zn s - Vector 32 Occ=0.000000E+00 E= 1.061709E-01 - MO Center= 1.5E-15, 2.7E-15, -3.4E+00, r^2= 8.4E+00 + Vector 32 Occ=0.000000D+00 E= 1.061709D-01 + MO Center= 4.3D-17, 4.3D-15, -3.4D+00, r^2= 8.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.806556 2 Zn s 26 -1.780637 2 Zn s 24 -0.382026 2 Zn s 5 0.245454 1 Zn s 4 -0.231311 1 Zn s - Vector 33 Occ=0.000000E+00 E= 1.339836E+00 - MO Center= -6.3E-16, -1.6E-16, 3.5E+00, r^2= 8.8E-01 + Vector 33 Occ=0.000000D+00 E= 1.339836D+00 + MO Center= 1.1D-15, -8.3D-16, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.031516 1 Zn d 2 16 -0.657732 1 Zn d 2 + 17 1.031504 1 Zn d -2 12 -0.657725 1 Zn d -2 - Vector 34 Occ=0.000000E+00 E= 1.339836E+00 - MO Center= 4.4E-16, 2.9E-17, 3.5E+00, r^2= 8.8E-01 + Vector 34 Occ=0.000000D+00 E= 1.339836D+00 + MO Center= 4.4D-16, -5.1D-16, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.031516 1 Zn d -2 12 -0.657732 1 Zn d -2 + 21 1.031504 1 Zn d 2 16 -0.657725 1 Zn d 2 - Vector 35 Occ=0.000000E+00 E= 1.339837E+00 - MO Center= -1.0E-16, 7.7E-15, 3.5E+00, r^2= 8.8E-01 + Vector 35 Occ=0.000000D+00 E= 1.339837D+00 + MO Center= 5.8D-16, -5.8D-15, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.031422 1 Zn d -1 13 -0.657672 1 Zn d -1 + 18 1.026201 1 Zn d -1 13 -0.654343 1 Zn d -1 - Vector 36 Occ=0.000000E+00 E= 1.339837E+00 - MO Center= 4.4E-15, 6.1E-17, 3.5E+00, r^2= 8.8E-01 + Vector 36 Occ=0.000000D+00 E= 1.339837D+00 + MO Center= -5.3D-15, -5.4D-16, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.031422 1 Zn d 1 15 -0.657672 1 Zn d 1 + 20 1.026201 1 Zn d 1 15 -0.654343 1 Zn d 1 - Vector 37 Occ=0.000000E+00 E= 1.339840E+00 - MO Center= -6.3E-15, 7.7E-15, 3.5E+00, r^2= 8.8E-01 + Vector 37 Occ=0.000000D+00 E= 1.339840D+00 + MO Center= -2.5D-15, -4.5D-15, 3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.031517 1 Zn d 0 14 -0.657732 1 Zn d 0 - Vector 38 Occ=0.000000E+00 E= 1.578319E+00 - MO Center= -5.3E-17, 5.0E-17, -3.5E+00, r^2= 8.8E-01 + Vector 38 Occ=0.000000D+00 E= 1.578319D+00 + MO Center= 3.7D-17, -2.8D-16, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029134 2 Zn d 0 35 -0.664348 2 Zn d 0 - Vector 39 Occ=0.000000E+00 E= 1.578508E+00 - MO Center= -5.8E-17, 2.9E-18, -3.5E+00, r^2= 8.8E-01 + Vector 39 Occ=0.000000D+00 E= 1.578508D+00 + MO Center= -1.5D-16, -2.8D-16, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.028221 2 Zn d 1 36 -0.663717 2 Zn d 1 + 39 0.901230 2 Zn d -1 34 -0.581744 2 Zn d -1 + 41 -0.496916 2 Zn d 1 36 0.320759 2 Zn d 1 - Vector 40 Occ=0.000000E+00 E= 1.578508E+00 - MO Center= -3.3E-19, -7.1E-18, -3.5E+00, r^2= 8.8E-01 + Vector 40 Occ=0.000000D+00 E= 1.578508D+00 + MO Center= 1.3D-16, -7.5D-17, -3.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.028221 2 Zn d -1 34 -0.663717 2 Zn d -1 + 41 0.901230 2 Zn d 1 36 -0.581744 2 Zn d 1 + 39 0.496916 2 Zn d -1 34 -0.320759 2 Zn d -1 center of mass @@ -7598,10 +7672,10 @@ Zn -> Zn(+) ET 2 0 0 2 24.565277 -1323.263145 -1276.903847 2624.732269 - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values - Task times cpu: 7.6s wall: 8.1s + Task times cpu: 0.3s wall: 0.4s NWChem Input Module @@ -7614,20 +7688,20 @@ Zn -> Zn(+) ET MO vectors for reactants: zna.mo MO vectors for products : znb.mo - Electronic energy of reactants H(RR) -3622.8814543635 - Electronic energy of products H(PP) -3622.8814543635 + Electronic energy of reactants H(RR) -3622.8814543624 + Electronic energy of products H(PP) -3622.8814543624 - Reactants/Products overlap S(RP) : -7.66E-02 + Reactants/Products overlap S(RP) : -7.66D-02 Reactants/Products interaction energy: ------------------------------------- - One-electron contribution H1(RP) 389.8080910079 + One-electron contribution H1(RP) 389.8080873859 Beginning calculation of 2e contribution - Two-electron integral screening (tol2e) : 7.66E-09 + Two-electron integral screening (tol2e) : 7.66D-09 - Two-electron contribution H2(RP) -112.4078880465 - Total interaction energy H(RP) 277.4002029614 + Two-electron contribution H2(RP) -112.4078869485 + Total interaction energy H(RP) 277.4002004375 Electron Transfer Coupling Energy |V(RP)| 0.0007306334 160.355 cm-1 @@ -7635,7 +7709,7 @@ Zn -> Zn(+) ET 0.458 kcal/mol - Task times cpu: 11.4s wall: 11.4s + Task times cpu: 0.4s wall: 0.4s NWChem Input Module @@ -7657,8 +7731,8 @@ Zn -> Zn(+) ET beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = ./zna.mo - output vectors = ./zna.mo + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo use symmetry = F symmetry adapt = F @@ -7672,7 +7746,7 @@ Zn -> Zn(+) ET - Forming initial guess at 127.5s + Forming initial guess at 6.2s Loading old vectors from job with title : @@ -7680,7 +7754,7 @@ Zn -> Zn(+) ET Zn -> Zn(+) ET - Starting SCF solution at 127.5s + Starting SCF solution at 6.2s @@ -7688,40 +7762,43 @@ Zn -> Zn(+) ET Quadratically convergent UHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Integral*density screening: 1.000E-07 ---------------------------------------------- - #quartets = 6.972E+03 #integrals = 2.848E+04 #direct = 0.0% #cached =100.0% + #quartets = 6.972D+03 #integrals = 2.848D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3k958/scratch/zn.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 206 + Max. records in memory = 5 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8444966095 2.16E-02 9.82E-03 127.6 - 2 -3554.8446268886 1.45E-03 8.18E-04 127.8 - 3 -3554.8446279973 7.92E-06 3.18E-06 128.2 + 1 -3554.8444966083 2.16D-02 9.82D-03 5.6 + 2 -3554.8446268875 1.45D-03 8.18D-04 5.7 + 3 -3554.8446279962 7.92D-06 3.18D-06 5.7 Final UHF results ------------------ - Total SCF energy = -3554.844627997316 - One electron energy = -5113.965127606611 - Two electron energy = 1479.743912259340 + Total SCF energy = -3554.844627996158 + One electron energy = -5113.965126626262 + Two electron energy = 1479.743911280150 Nuclear repulsion energy = 79.376587349955 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7509 - Time for solution = 7.2s + Time for solution = 0.3s Final alpha eigenvalues @@ -7817,293 +7894,291 @@ Zn -> Zn(+) ET UHF Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 19 Occ=1.000000E+00 E=-1.112391E+00 - MO Center= -7.4E-15, -5.5E-15, -3.0E+00, r^2= 2.7E-01 + Vector 19 Occ=1.000000D+00 E=-1.112391D+00 + MO Center= -2.5D-16, -2.1D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844325 2 Zn d 2 42 0.309532 2 Zn d 2 + 33 0.844301 2 Zn d -2 38 0.309523 2 Zn d -2 - Vector 20 Occ=1.000000E+00 E=-1.112391E+00 - MO Center= -7.4E-15, -5.4E-15, -3.0E+00, r^2= 2.7E-01 + Vector 20 Occ=1.000000D+00 E=-1.112391D+00 + MO Center= -6.5D-16, -9.3D-16, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844325 2 Zn d -2 38 0.309532 2 Zn d -2 + 37 0.844301 2 Zn d 2 42 0.309523 2 Zn d 2 - Vector 21 Occ=1.000000E+00 E=-1.112387E+00 - MO Center= -5.1E-15, -1.2E-14, -3.0E+00, r^2= 2.7E-01 + Vector 21 Occ=1.000000D+00 E=-1.112387D+00 + MO Center= 4.3D-15, 1.7D-14, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.772164 2 Zn d -1 36 -0.341539 2 Zn d 1 - 39 0.283076 2 Zn d -1 + 34 0.817805 2 Zn d -1 39 0.299808 2 Zn d -1 + 36 -0.209952 2 Zn d 1 - Vector 22 Occ=1.000000E+00 E=-1.112387E+00 - MO Center= -1.0E-14, 4.9E-15, -3.0E+00, r^2= 2.7E-01 + Vector 22 Occ=1.000000D+00 E=-1.112387D+00 + MO Center= -2.3D-14, 6.0D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.772164 2 Zn d 1 34 0.341539 2 Zn d -1 - 41 0.283076 2 Zn d 1 + 36 0.817805 2 Zn d 1 41 0.299808 2 Zn d 1 + 34 0.209952 2 Zn d -1 - Vector 23 Occ=1.000000E+00 E=-1.112385E+00 - MO Center= -2.2E-15, -6.9E-16, -3.0E+00, r^2= 2.7E-01 + Vector 23 Occ=1.000000D+00 E=-1.112385D+00 + MO Center= -2.8D-16, -3.7D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844324 2 Zn d 0 40 0.309530 2 Zn d 0 - Vector 24 Occ=1.000000E+00 E=-8.594179E-01 - MO Center= 3.5E-15, -2.4E-15, 3.0E+00, r^2= 2.7E-01 + Vector 24 Occ=1.000000D+00 E=-8.594179D-01 + MO Center= -2.8D-15, -3.5D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844525 1 Zn d 0 19 0.309217 1 Zn d 0 - Vector 25 Occ=1.000000E+00 E=-8.593611E-01 - MO Center= -1.2E-14, -3.1E-14, 3.0E+00, r^2= 2.7E-01 + Vector 25 Occ=1.000000D+00 E=-8.593611D-01 + MO Center= 2.6D-14, 5.9D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.804881 1 Zn d 1 20 0.294623 1 Zn d 1 - 13 -0.255861 1 Zn d -1 + 15 0.834686 1 Zn d 1 20 0.305533 1 Zn d 1 - Vector 26 Occ=1.000000E+00 E=-8.593611E-01 - MO Center= 1.2E-15, 2.6E-15, 3.0E+00, r^2= 2.7E-01 + Vector 26 Occ=1.000000D+00 E=-8.593611D-01 + MO Center= -1.8D-14, 1.2D-13, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.804881 1 Zn d -1 18 0.294623 1 Zn d -1 - 15 0.255861 1 Zn d 1 + 13 0.834686 1 Zn d -1 18 0.305533 1 Zn d -1 - Vector 27 Occ=1.000000E+00 E=-8.591909E-01 - MO Center= -1.1E-15, 1.1E-16, 3.0E+00, r^2= 2.7E-01 + Vector 27 Occ=1.000000D+00 E=-8.591909D-01 + MO Center= -3.3D-14, -1.1D-13, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.844681 1 Zn d 2 21 0.308980 1 Zn d 2 + 16 0.818580 1 Zn d 2 21 0.299433 1 Zn d 2 + 12 -0.208356 1 Zn d -2 - Vector 28 Occ=1.000000E+00 E=-8.591909E-01 - MO Center= 7.1E-15, 3.0E-14, 3.0E+00, r^2= 2.7E-01 + Vector 28 Occ=1.000000D+00 E=-8.591909D-01 + MO Center= 2.9D-14, -1.1D-14, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.844681 1 Zn d -2 17 0.308980 1 Zn d -2 + 12 0.818580 1 Zn d -2 17 0.299433 1 Zn d -2 + 16 0.208356 1 Zn d 2 - Vector 29 Occ=1.000000E+00 E=-6.020086E-01 - MO Center= 6.9E-16, 4.1E-16, -3.0E+00, r^2= 2.2E+00 + Vector 29 Occ=1.000000D+00 E=-6.020086D-01 + MO Center= 3.5D-16, -2.1D-16, -3.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.991023 2 Zn s 24 -0.440141 2 Zn s - Vector 30 Occ=1.000000E+00 E=-3.792801E-01 - MO Center= -4.8E-16, -6.8E-16, 3.0E+00, r^2= 2.8E+00 + Vector 30 Occ=1.000000D+00 E=-3.792801D-01 + MO Center= 1.1D-16, -2.5D-16, 3.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.716805 1 Zn s 5 0.388945 1 Zn s 3 -0.385149 1 Zn s - Vector 31 Occ=0.000000E+00 E=-3.523881E-02 - MO Center= 9.0E-15, -1.2E-15, -2.9E+00, r^2= 8.6E+00 + Vector 31 Occ=0.000000D+00 E=-3.523881D-02 + MO Center= -6.4D-15, -6.3D-15, -2.9D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.802829 2 Zn s 25 -1.656923 2 Zn s 24 0.313976 2 Zn s 4 -0.183775 1 Zn s - Vector 32 Occ=0.000000E+00 E= 9.479566E-02 - MO Center= -8.9E-15, -2.6E-16, 2.9E+00, r^2= 8.9E+00 + Vector 32 Occ=0.000000D+00 E= 9.479566D-02 + MO Center= 8.2D-15, 9.6D-15, 2.9D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.808448 1 Zn s 5 -1.798175 1 Zn s 3 -0.379454 1 Zn s 26 0.368144 2 Zn s 25 -0.299659 2 Zn s - Vector 33 Occ=0.000000E+00 E= 1.314227E+00 - MO Center= 7.3E-18, -1.0E-17, -3.0E+00, r^2= 8.8E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.029013 2 Zn d 2 37 -0.664676 2 Zn d 2 - - Vector 34 Occ=0.000000E+00 E= 1.314227E+00 - MO Center= -3.9E-17, 7.2E-17, -3.0E+00, r^2= 8.8E-01 + Vector 33 Occ=0.000000D+00 E= 1.314227D+00 + MO Center= -8.0D-16, 9.7D-16, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.029013 2 Zn d -2 33 -0.664676 2 Zn d -2 - Vector 35 Occ=0.000000E+00 E= 1.314236E+00 - MO Center= 1.8E-14, 2.0E-14, -3.0E+00, r^2= 8.8E-01 + Vector 34 Occ=0.000000D+00 E= 1.314227D+00 + MO Center= -2.8D-16, -4.4D-16, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 0.775340 2 Zn d -1 41 -0.676548 2 Zn d 1 - 34 -0.500819 2 Zn d -1 36 0.437005 2 Zn d 1 + 42 1.029013 2 Zn d 2 37 -0.664676 2 Zn d 2 - Vector 36 Occ=0.000000E+00 E= 1.314236E+00 - MO Center= -1.3E-14, 1.2E-14, -3.0E+00, r^2= 8.8E-01 + Vector 35 Occ=0.000000D+00 E= 1.314236D+00 + MO Center= -1.7D-15, -2.9D-14, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.775340 2 Zn d 1 39 0.676548 2 Zn d -1 - 36 -0.500819 2 Zn d 1 34 -0.437005 2 Zn d -1 + 39 1.027323 2 Zn d -1 34 -0.663583 2 Zn d -1 - Vector 37 Occ=0.000000E+00 E= 1.314288E+00 - MO Center= 1.8E-16, -3.1E-15, -3.0E+00, r^2= 8.8E-01 + Vector 36 Occ=0.000000D+00 E= 1.314236D+00 + MO Center= 1.7D-14, -9.6D-16, -3.0D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.027323 2 Zn d 1 36 -0.663583 2 Zn d 1 + + Vector 37 Occ=0.000000D+00 E= 1.314288D+00 + MO Center= 4.5D-15, -1.1D-14, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029022 2 Zn d 0 35 -0.664669 2 Zn d 0 - Vector 38 Occ=0.000000E+00 E= 1.561590E+00 - MO Center= -2.3E-19, 8.6E-17, 3.0E+00, r^2= 8.8E-01 + Vector 38 Occ=0.000000D+00 E= 1.561590D+00 + MO Center= 2.6D-16, 1.8D-16, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029118 1 Zn d 0 14 -0.664415 1 Zn d 0 - Vector 39 Occ=0.000000E+00 E= 1.561846E+00 - MO Center= 1.2E-17, 1.9E-19, 3.0E+00, r^2= 8.8E-01 + Vector 39 Occ=0.000000D+00 E= 1.561846D+00 + MO Center= 8.4D-17, 5.8D-18, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.029090 1 Zn d 1 15 -0.664339 1 Zn d 1 + 20 1.026875 1 Zn d 1 15 -0.662909 1 Zn d 1 - Vector 40 Occ=0.000000E+00 E= 1.561846E+00 - MO Center= 4.1E-19, 4.0E-17, 3.0E+00, r^2= 8.8E-01 + Vector 40 Occ=0.000000D+00 E= 1.561846D+00 + MO Center= -1.1D-17, 1.5D-16, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.029090 1 Zn d -1 13 -0.664339 1 Zn d -1 + 18 1.026875 1 Zn d -1 13 -0.662909 1 Zn d -1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 19 Occ=1.000000E+00 E=-1.109786E+00 - MO Center= -2.5E-15, -4.9E-15, -3.0E+00, r^2= 2.7E-01 + Vector 19 Occ=1.000000D+00 E=-1.109786D+00 + MO Center= 5.9D-15, -3.5D-16, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.849691 2 Zn d 2 42 0.301170 2 Zn d 2 + 33 0.849200 2 Zn d -2 38 0.300996 2 Zn d -2 - Vector 20 Occ=1.000000E+00 E=-1.109786E+00 - MO Center= -3.0E-15, -5.4E-15, -3.0E+00, r^2= 2.7E-01 + Vector 20 Occ=1.000000D+00 E=-1.109786D+00 + MO Center= 5.1D-15, -8.0D-16, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.849691 2 Zn d -2 38 0.301170 2 Zn d -2 + 37 0.849200 2 Zn d 2 42 0.300996 2 Zn d 2 - Vector 21 Occ=1.000000E+00 E=-1.109784E+00 - MO Center= -5.4E-16, -6.7E-15, -3.0E+00, r^2= 2.7E-01 + Vector 21 Occ=1.000000D+00 E=-1.109784D+00 + MO Center= 4.4D-16, -5.9D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.843957 2 Zn d -1 39 0.299136 2 Zn d -1 + 34 0.849643 2 Zn d -1 39 0.301151 2 Zn d -1 - Vector 22 Occ=1.000000E+00 E=-1.109784E+00 - MO Center= -1.6E-14, 1.9E-15, -3.0E+00, r^2= 2.7E-01 + Vector 22 Occ=1.000000D+00 E=-1.109784D+00 + MO Center= -2.2D-15, 2.6D-16, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.843957 2 Zn d 1 41 0.299136 2 Zn d 1 + 36 0.849643 2 Zn d 1 41 0.301151 2 Zn d 1 - Vector 23 Occ=1.000000E+00 E=-1.109783E+00 - MO Center= 9.1E-15, -8.4E-15, -3.0E+00, r^2= 2.7E-01 + Vector 23 Occ=1.000000D+00 E=-1.109783D+00 + MO Center= 1.5D-14, 4.1D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.849691 2 Zn d 0 40 0.301168 2 Zn d 0 - Vector 24 Occ=1.000000E+00 E=-8.593590E-01 - MO Center= 2.1E-14, 2.2E-14, 3.0E+00, r^2= 2.7E-01 + Vector 24 Occ=1.000000D+00 E=-8.593590D-01 + MO Center= -1.2D-14, -7.9D-14, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844647 1 Zn d 0 19 0.309027 1 Zn d 0 - Vector 25 Occ=1.000000E+00 E=-8.593016E-01 - MO Center= -2.2E-14, -2.3E-14, 3.0E+00, r^2= 2.7E-01 + Vector 25 Occ=1.000000D+00 E=-8.593016D-01 + MO Center= -4.1D-15, -5.0D-17, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.663911 1 Zn d 1 13 -0.522234 1 Zn d -1 - 20 0.242837 1 Zn d 1 18 -0.191016 1 Zn d -1 + 15 0.794845 1 Zn d 1 20 0.290728 1 Zn d 1 + 13 0.285881 1 Zn d -1 - Vector 26 Occ=1.000000E+00 E=-8.593016E-01 - MO Center= 2.8E-15, -4.2E-15, 3.0E+00, r^2= 2.7E-01 + Vector 26 Occ=1.000000D+00 E=-8.593016D-01 + MO Center= 4.2D-14, 8.9D-14, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.663911 1 Zn d -1 15 0.522234 1 Zn d 1 - 18 0.242837 1 Zn d -1 20 0.191016 1 Zn d 1 + 13 0.794845 1 Zn d -1 18 0.290728 1 Zn d -1 + 15 -0.285881 1 Zn d 1 - Vector 27 Occ=1.000000E+00 E=-8.591295E-01 - MO Center= -2.9E-15, 3.1E-15, 3.0E+00, r^2= 2.7E-01 + Vector 27 Occ=1.000000D+00 E=-8.591295D-01 + MO Center= -2.3D-14, -1.6D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.844803 1 Zn d 2 21 0.308791 1 Zn d 2 + 12 0.832924 1 Zn d -2 17 0.304449 1 Zn d -2 - Vector 28 Occ=1.000000E+00 E=-8.591295E-01 - MO Center= 8.5E-16, 2.8E-15, 3.0E+00, r^2= 2.7E-01 + Vector 28 Occ=1.000000D+00 E=-8.591295D-01 + MO Center= -3.2D-15, -8.0D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.844803 1 Zn d -2 17 0.308791 1 Zn d -2 + 16 0.832924 1 Zn d 2 21 0.304449 1 Zn d 2 - Vector 29 Occ=1.000000E+00 E=-3.751513E-01 - MO Center= 2.7E-16, 6.0E-16, 2.9E+00, r^2= 3.4E+00 + Vector 29 Occ=1.000000D+00 E=-3.751513D-01 + MO Center= 7.3D-16, 7.2D-16, 2.9D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.698879 1 Zn s 5 0.396581 1 Zn s 3 -0.379295 1 Zn s - Vector 30 Occ=0.000000E+00 E=-2.681580E-01 - MO Center= 1.8E-14, -4.7E-14, -2.9E+00, r^2= 3.6E+00 + Vector 30 Occ=0.000000D+00 E=-2.681580D-01 + MO Center= -2.7D-15, 7.7D-16, -2.9D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.627221 2 Zn s 26 0.469595 2 Zn s 24 -0.365050 2 Zn s - Vector 31 Occ=0.000000E+00 E=-4.512215E-03 - MO Center= -5.3E-15, -4.9E-14, -2.8E+00, r^2= 8.0E+00 + Vector 31 Occ=0.000000D+00 E=-4.512216D-03 + MO Center= 1.7D-14, 1.5D-14, -2.8D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.809819 2 Zn s 26 -1.728588 2 Zn s 24 -0.394802 2 Zn s 4 0.249448 1 Zn s 5 -0.179873 1 Zn s - Vector 32 Occ=0.000000E+00 E= 9.649983E-02 - MO Center= 1.4E-14, 9.4E-15, 2.8E+00, r^2= 9.3E+00 + Vector 32 Occ=0.000000D+00 E= 9.649983D-02 + MO Center= -1.4D-14, 1.3D-15, 2.8D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.805084 1 Zn s 5 -1.790037 1 Zn s 26 0.428714 2 Zn s 25 -0.381793 2 Zn s 3 -0.379853 1 Zn s - Vector 33 Occ=0.000000E+00 E= 1.342987E+00 - MO Center= 1.1E-16, -1.9E-17, -3.0E+00, r^2= 8.8E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.031491 2 Zn d 2 37 -0.657802 2 Zn d 2 - - Vector 34 Occ=0.000000E+00 E= 1.342987E+00 - MO Center= -1.6E-16, -5.2E-17, -3.0E+00, r^2= 8.8E-01 + Vector 33 Occ=0.000000D+00 E= 1.342987D+00 + MO Center= -7.5D-16, -1.6D-17, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.031491 2 Zn d -2 33 -0.657802 2 Zn d -2 - Vector 35 Occ=0.000000E+00 E= 1.342989E+00 - MO Center= 1.7E-15, 6.9E-15, -3.0E+00, r^2= 8.8E-01 + Vector 34 Occ=0.000000D+00 E= 1.342987D+00 + MO Center= 6.8D-17, -1.9D-17, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.002048 2 Zn d -1 34 -0.639024 2 Zn d -1 - 41 -0.244695 2 Zn d 1 36 0.156046 2 Zn d 1 + 42 1.031491 2 Zn d 2 37 -0.657802 2 Zn d 2 - Vector 36 Occ=0.000000E+00 E= 1.342989E+00 - MO Center= 2.4E-14, -5.8E-15, -3.0E+00, r^2= 8.8E-01 + Vector 35 Occ=0.000000D+00 E= 1.342989D+00 + MO Center= 9.6D-17, -2.7D-15, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.002048 2 Zn d 1 36 -0.639024 2 Zn d 1 - 39 0.244695 2 Zn d -1 34 -0.156046 2 Zn d -1 + 39 1.031080 2 Zn d -1 34 -0.657538 2 Zn d -1 - Vector 37 Occ=0.000000E+00 E= 1.343034E+00 - MO Center= 1.6E-14, 7.4E-15, -3.0E+00, r^2= 8.8E-01 + Vector 36 Occ=0.000000D+00 E= 1.342989D+00 + MO Center= 5.0D-16, 2.8D-17, -3.0D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 1.031080 2 Zn d 1 36 -0.657538 2 Zn d 1 + + Vector 37 Occ=0.000000D+00 E= 1.343034D+00 + MO Center= -1.4D-14, -1.0D-18, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.031501 2 Zn d 0 35 -0.657796 2 Zn d 0 - Vector 38 Occ=0.000000E+00 E= 1.562215E+00 - MO Center= -1.5E-17, 6.6E-17, 3.0E+00, r^2= 8.8E-01 + Vector 38 Occ=0.000000D+00 E= 1.562215D+00 + MO Center= 1.2D-16, -3.1D-16, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029175 1 Zn d 0 14 -0.664259 1 Zn d 0 - Vector 39 Occ=0.000000E+00 E= 1.562474E+00 - MO Center= 2.7E-19, 3.3E-20, 3.0E+00, r^2= 8.8E-01 + Vector 39 Occ=0.000000D+00 E= 1.562474D+00 + MO Center= -8.2D-18, 8.3D-18, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.024295 1 Zn d 1 15 -0.661052 1 Zn d 1 + 20 0.735388 1 Zn d 1 18 0.720018 1 Zn d -1 + 15 -0.474599 1 Zn d 1 13 -0.464680 1 Zn d -1 - Vector 40 Occ=0.000000E+00 E= 1.562474E+00 - MO Center= 1.1E-17, -1.1E-16, 3.0E+00, r^2= 8.8E-01 + Vector 40 Occ=0.000000D+00 E= 1.562474D+00 + MO Center= -4.3D-18, -5.9D-18, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.024295 1 Zn d -1 13 -0.661052 1 Zn d -1 + 18 0.735388 1 Zn d -1 20 -0.720018 1 Zn d 1 + 13 -0.474599 1 Zn d -1 15 0.464680 1 Zn d 1 center of mass @@ -8347,10 +8422,10 @@ Zn -> Zn(+) ET 2 0 0 2 13.119784 -975.044537 -940.210407 1928.374728 - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values - Task times cpu: 7.9s wall: 9.3s + Task times cpu: 0.4s wall: 0.4s NWChem Input Module @@ -8372,8 +8447,8 @@ Zn -> Zn(+) ET beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = ./znb.mo - output vectors = ./znb.mo + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo use symmetry = F symmetry adapt = F @@ -8387,7 +8462,7 @@ Zn -> Zn(+) ET - Forming initial guess at 136.7s + Forming initial guess at 6.6s Loading old vectors from job with title : @@ -8395,7 +8470,7 @@ Zn -> Zn(+) ET Zn -> Zn(+) ET - Starting SCF solution at 136.8s + Starting SCF solution at 6.6s @@ -8403,40 +8478,43 @@ Zn -> Zn(+) ET Quadratically convergent UHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Integral*density screening: 1.000E-07 ---------------------------------------------- - #quartets = 6.972E+03 #integrals = 2.848E+04 #direct = 0.0% #cached =100.0% + #quartets = 6.972D+03 #integrals = 2.848D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3k958/scratch/zn.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 206 + Max. records in memory = 5 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8444966095 2.16E-02 9.82E-03 135.5 - 2 -3554.8446268886 1.45E-03 8.18E-04 135.7 - 3 -3554.8446279973 7.92E-06 3.18E-06 136.1 + 1 -3554.8444966083 2.16D-02 9.82D-03 6.0 + 2 -3554.8446268875 1.45D-03 8.18D-04 6.0 + 3 -3554.8446279962 7.92D-06 3.18D-06 6.1 Final UHF results ------------------ - Total SCF energy = -3554.844627997315 - One electron energy = -5113.965127606611 - Two electron energy = 1479.743912259341 + Total SCF energy = -3554.844627996159 + One electron energy = -5113.965126626263 + Two electron energy = 1479.743911280150 Nuclear repulsion energy = 79.376587349955 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7509 - Time for solution = 7.2s + Time for solution = 0.3s Final alpha eigenvalues @@ -8532,289 +8610,293 @@ Zn -> Zn(+) ET UHF Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 19 Occ=1.000000E+00 E=-1.112391E+00 - MO Center= 6.0E-17, 1.1E-14, 3.0E+00, r^2= 2.7E-01 + Vector 19 Occ=1.000000D+00 E=-1.112391D+00 + MO Center= 1.4D-15, -1.3D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.844325 1 Zn d 2 21 0.309532 1 Zn d 2 + 12 0.844186 1 Zn d -2 17 0.309481 1 Zn d -2 - Vector 20 Occ=1.000000E+00 E=-1.112391E+00 - MO Center= 1.3E-15, 1.8E-14, 3.0E+00, r^2= 2.7E-01 + Vector 20 Occ=1.000000D+00 E=-1.112391D+00 + MO Center= 1.4D-15, 1.1D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.844325 1 Zn d -2 17 0.309532 1 Zn d -2 + 16 0.844186 1 Zn d 2 21 0.309481 1 Zn d 2 - Vector 21 Occ=1.000000E+00 E=-1.112387E+00 - MO Center= 1.1E-14, -1.6E-14, 3.0E+00, r^2= 2.7E-01 + Vector 21 Occ=1.000000D+00 E=-1.112387D+00 + MO Center= 1.1D-16, 3.4D-16, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.735732 1 Zn d -1 15 0.414227 1 Zn d 1 - 18 0.269720 1 Zn d -1 20 0.151856 1 Zn d 1 + 13 0.670646 1 Zn d -1 15 -0.512951 1 Zn d 1 + 18 0.245860 1 Zn d -1 20 -0.188049 1 Zn d 1 - Vector 22 Occ=1.000000E+00 E=-1.112387E+00 - MO Center= -3.2E-15, -6.1E-15, 3.0E+00, r^2= 2.7E-01 + Vector 22 Occ=1.000000D+00 E=-1.112387D+00 + MO Center= 7.7D-15, -4.4D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.735732 1 Zn d 1 13 -0.414227 1 Zn d -1 - 20 0.269720 1 Zn d 1 18 -0.151856 1 Zn d -1 + 15 0.670646 1 Zn d 1 13 0.512951 1 Zn d -1 + 20 0.245860 1 Zn d 1 18 0.188049 1 Zn d -1 - Vector 23 Occ=1.000000E+00 E=-1.112385E+00 - MO Center= -4.1E-15, 1.0E-14, 3.0E+00, r^2= 2.7E-01 + Vector 23 Occ=1.000000D+00 E=-1.112385D+00 + MO Center= -2.4D-15, 8.9D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844324 1 Zn d 0 19 0.309530 1 Zn d 0 - Vector 24 Occ=1.000000E+00 E=-8.594179E-01 - MO Center= 1.1E-15, -5.5E-16, -3.0E+00, r^2= 2.7E-01 + Vector 24 Occ=1.000000D+00 E=-8.594179D-01 + MO Center= -1.7D-15, -1.5D-14, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844525 2 Zn d 0 40 0.309217 2 Zn d 0 - Vector 25 Occ=1.000000E+00 E=-8.593611E-01 - MO Center= -1.5E-14, 1.7E-14, -3.0E+00, r^2= 2.7E-01 + Vector 25 Occ=1.000000D+00 E=-8.593611D-01 + MO Center= 1.5D-14, -1.7D-14, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.628288 2 Zn d 1 34 0.564405 2 Zn d -1 - 41 0.229982 2 Zn d 1 39 0.206598 2 Zn d -1 + 34 0.778653 2 Zn d -1 36 -0.327107 2 Zn d 1 + 39 0.285022 2 Zn d -1 - Vector 26 Occ=1.000000E+00 E=-8.593611E-01 - MO Center= 1.6E-14, 1.5E-14, -3.0E+00, r^2= 2.7E-01 + Vector 26 Occ=1.000000D+00 E=-8.593611D-01 + MO Center= -6.4D-15, -3.5D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.628288 2 Zn d -1 36 -0.564405 2 Zn d 1 - 39 0.229982 2 Zn d -1 41 -0.206598 2 Zn d 1 + 36 0.778653 2 Zn d 1 34 0.327107 2 Zn d -1 + 41 0.285022 2 Zn d 1 - Vector 27 Occ=1.000000E+00 E=-8.591909E-01 - MO Center= -4.3E-16, -5.8E-16, -3.0E+00, r^2= 2.7E-01 + Vector 27 Occ=1.000000D+00 E=-8.591909D-01 + MO Center= 2.5D-15, 5.5D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844681 2 Zn d 2 42 0.308980 2 Zn d 2 + 33 0.844520 2 Zn d -2 38 0.308921 2 Zn d -2 - Vector 28 Occ=1.000000E+00 E=-8.591909E-01 - MO Center= -2.5E-15, -3.1E-14, -3.0E+00, r^2= 2.7E-01 + Vector 28 Occ=1.000000D+00 E=-8.591909D-01 + MO Center= -9.6D-15, 3.1D-14, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844681 2 Zn d -2 38 0.308980 2 Zn d -2 + 37 0.844520 2 Zn d 2 42 0.308921 2 Zn d 2 - Vector 29 Occ=1.000000E+00 E=-6.020086E-01 - MO Center= 8.3E-17, -2.1E-16, 3.0E+00, r^2= 2.2E+00 + Vector 29 Occ=1.000000D+00 E=-6.020086D-01 + MO Center= 1.2D-15, -3.3D-17, 3.0D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.991023 1 Zn s 3 -0.440141 1 Zn s - Vector 30 Occ=1.000000E+00 E=-3.792801E-01 - MO Center= -7.5E-16, -1.2E-16, -3.0E+00, r^2= 2.8E+00 + Vector 30 Occ=1.000000D+00 E=-3.792801D-01 + MO Center= 2.8D-16, -4.0D-16, -3.0D+00, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.716805 2 Zn s 26 0.388945 2 Zn s 24 -0.385149 2 Zn s - Vector 31 Occ=0.000000E+00 E=-3.523881E-02 - MO Center= 5.4E-15, -3.4E-15, 2.9E+00, r^2= 8.6E+00 + Vector 31 Occ=0.000000D+00 E=-3.523881D-02 + MO Center= 2.3D-14, 1.8D-15, 2.9D+00, r^2= 8.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.802829 1 Zn s 4 -1.656923 1 Zn s 3 0.313976 1 Zn s 25 -0.183775 2 Zn s - Vector 32 Occ=0.000000E+00 E= 9.479566E-02 - MO Center= 1.6E-15, 4.6E-15, -2.9E+00, r^2= 8.9E+00 + Vector 32 Occ=0.000000D+00 E= 9.479566D-02 + MO Center= -7.3D-16, -1.4D-16, -2.9D+00, r^2= 8.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.808448 2 Zn s 26 -1.798175 2 Zn s 24 -0.379454 2 Zn s 5 0.368144 1 Zn s 4 -0.299659 1 Zn s - Vector 33 Occ=0.000000E+00 E= 1.314227E+00 - MO Center= 1.3E-16, -5.8E-17, 3.0E+00, r^2= 8.8E-01 + Vector 33 Occ=0.000000D+00 E= 1.314227D+00 + MO Center= 2.9D-16, 8.5D-17, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.029013 1 Zn d 2 16 -0.664676 1 Zn d 2 + 17 1.029008 1 Zn d -2 12 -0.664673 1 Zn d -2 - Vector 34 Occ=0.000000E+00 E= 1.314227E+00 - MO Center= -1.3E-17, 4.0E-17, 3.0E+00, r^2= 8.8E-01 + Vector 34 Occ=0.000000D+00 E= 1.314227D+00 + MO Center= -8.1D-18, -3.4D-16, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.029013 1 Zn d -2 12 -0.664676 1 Zn d -2 + 21 1.029008 1 Zn d 2 16 -0.664673 1 Zn d 2 - Vector 35 Occ=0.000000E+00 E= 1.314236E+00 - MO Center= -6.4E-16, 1.8E-14, 3.0E+00, r^2= 8.8E-01 + Vector 35 Occ=0.000000D+00 E= 1.314236D+00 + MO Center= -1.8D-16, 6.7D-16, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.028335 1 Zn d -1 13 -0.664237 1 Zn d -1 + 18 0.993617 1 Zn d -1 13 -0.641811 1 Zn d -1 + 20 0.267573 1 Zn d 1 15 -0.172834 1 Zn d 1 - Vector 36 Occ=0.000000E+00 E= 1.314236E+00 - MO Center= -6.0E-15, -2.1E-16, 3.0E+00, r^2= 8.8E-01 + Vector 36 Occ=0.000000D+00 E= 1.314236D+00 + MO Center= -8.3D-15, -2.2D-15, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.028335 1 Zn d 1 15 -0.664237 1 Zn d 1 + 20 0.993617 1 Zn d 1 15 -0.641811 1 Zn d 1 + 18 -0.267573 1 Zn d -1 13 0.172834 1 Zn d -1 - Vector 37 Occ=0.000000E+00 E= 1.314288E+00 - MO Center= -3.0E-15, 3.8E-15, 3.0E+00, r^2= 8.8E-01 + Vector 37 Occ=0.000000D+00 E= 1.314288D+00 + MO Center= 4.6D-15, 2.9D-16, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029022 1 Zn d 0 14 -0.664669 1 Zn d 0 - Vector 38 Occ=0.000000E+00 E= 1.561590E+00 - MO Center= -3.2E-17, -1.3E-17, -3.0E+00, r^2= 8.8E-01 + Vector 38 Occ=0.000000D+00 E= 1.561590D+00 + MO Center= -1.7D-17, -4.5D-16, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029118 2 Zn d 0 35 -0.664415 2 Zn d 0 - Vector 39 Occ=0.000000E+00 E= 1.561846E+00 - MO Center= -7.2E-20, 2.8E-17, -3.0E+00, r^2= 8.8E-01 + Vector 39 Occ=0.000000D+00 E= 1.561846D+00 + MO Center= 4.5D-17, 3.2D-16, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.029088 2 Zn d -1 34 -0.664338 2 Zn d -1 + 39 1.019107 2 Zn d -1 34 -0.657894 2 Zn d -1 - Vector 40 Occ=0.000000E+00 E= 1.561846E+00 - MO Center= 4.4E-17, 7.7E-19, -3.0E+00, r^2= 8.8E-01 + Vector 40 Occ=0.000000D+00 E= 1.561846D+00 + MO Center= -7.5D-17, 9.4D-18, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.029088 2 Zn d 1 36 -0.664338 2 Zn d 1 + 41 1.019107 2 Zn d 1 36 -0.657894 2 Zn d 1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 19 Occ=1.000000E+00 E=-1.109786E+00 - MO Center= 9.4E-16, 1.2E-14, 3.0E+00, r^2= 2.7E-01 + Vector 19 Occ=1.000000D+00 E=-1.109786D+00 + MO Center= 4.8D-15, 3.1D-14, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.849691 1 Zn d 2 21 0.301170 1 Zn d 2 + 12 0.848673 1 Zn d -2 17 0.300810 1 Zn d -2 - Vector 20 Occ=1.000000E+00 E=-1.109786E+00 - MO Center= -1.2E-15, 1.2E-14, 3.0E+00, r^2= 2.7E-01 + Vector 20 Occ=1.000000D+00 E=-1.109786D+00 + MO Center= -1.5D-15, -1.3D-15, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.849691 1 Zn d -2 17 0.301170 1 Zn d -2 + 16 0.848673 1 Zn d 2 21 0.300810 1 Zn d 2 - Vector 21 Occ=1.000000E+00 E=-1.109784E+00 - MO Center= 1.4E-15, 4.5E-15, 3.0E+00, r^2= 2.7E-01 + Vector 21 Occ=1.000000D+00 E=-1.109784D+00 + MO Center= -4.0D-15, -2.9D-14, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.848962 1 Zn d -1 18 0.300910 1 Zn d -1 + 15 0.841126 1 Zn d 1 20 0.298133 1 Zn d 1 - Vector 22 Occ=1.000000E+00 E=-1.109784E+00 - MO Center= -5.5E-15, 7.4E-16, 3.0E+00, r^2= 2.7E-01 + Vector 22 Occ=1.000000D+00 E=-1.109784D+00 + MO Center= 1.0D-14, -5.5D-14, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.848962 1 Zn d 1 20 0.300910 1 Zn d 1 + 13 0.841126 1 Zn d -1 18 0.298133 1 Zn d -1 - Vector 23 Occ=1.000000E+00 E=-1.109783E+00 - MO Center= 9.6E-15, -2.3E-15, 3.0E+00, r^2= 2.7E-01 + Vector 23 Occ=1.000000D+00 E=-1.109783D+00 + MO Center= -5.5D-15, 6.5D-14, 3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.849691 1 Zn d 0 19 0.301168 1 Zn d 0 - Vector 24 Occ=1.000000E+00 E=-8.593590E-01 - MO Center= -2.2E-14, 8.8E-15, -3.0E+00, r^2= 2.7E-01 + Vector 24 Occ=1.000000D+00 E=-8.593590D-01 + MO Center= 2.9D-14, -1.4D-14, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844647 2 Zn d 0 40 0.309027 2 Zn d 0 - Vector 25 Occ=1.000000E+00 E=-8.593016E-01 - MO Center= 1.3E-15, -2.0E-14, -3.0E+00, r^2= 2.7E-01 + Vector 25 Occ=1.000000D+00 E=-8.593016D-01 + MO Center= -7.5D-15, 1.9D-14, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.809379 2 Zn d -1 39 0.296044 2 Zn d -1 - 36 0.241685 2 Zn d 1 + 34 0.829722 2 Zn d -1 39 0.303485 2 Zn d -1 + 36 0.158329 2 Zn d 1 - Vector 26 Occ=1.000000E+00 E=-8.593016E-01 - MO Center= 1.5E-14, 6.8E-15, -3.0E+00, r^2= 2.7E-01 + Vector 26 Occ=1.000000D+00 E=-8.593016D-01 + MO Center= -2.6D-14, -4.5D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.809379 2 Zn d 1 41 0.296044 2 Zn d 1 - 34 -0.241685 2 Zn d -1 + 36 0.829722 2 Zn d 1 41 0.303485 2 Zn d 1 + 34 -0.158329 2 Zn d -1 - Vector 27 Occ=1.000000E+00 E=-8.591295E-01 - MO Center= 5.0E-15, 5.1E-15, -3.0E+00, r^2= 2.7E-01 + Vector 27 Occ=1.000000D+00 E=-8.591295D-01 + MO Center= 4.0D-15, -1.0D-15, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844803 2 Zn d 2 42 0.308791 2 Zn d 2 + 33 0.844333 2 Zn d -2 38 0.308619 2 Zn d -2 - Vector 28 Occ=1.000000E+00 E=-8.591295E-01 - MO Center= 9.7E-16, -6.4E-16, -3.0E+00, r^2= 2.7E-01 + Vector 28 Occ=1.000000D+00 E=-8.591295D-01 + MO Center= 7.8D-16, 7.1D-16, -3.0D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844803 2 Zn d -2 38 0.308791 2 Zn d -2 + 37 0.844333 2 Zn d 2 42 0.308619 2 Zn d 2 - Vector 29 Occ=1.000000E+00 E=-3.751513E-01 - MO Center= 8.6E-16, -1.1E-16, -2.9E+00, r^2= 3.4E+00 + Vector 29 Occ=1.000000D+00 E=-3.751513D-01 + MO Center= 4.1D-17, 6.5D-17, -2.9D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.698879 2 Zn s 26 0.396581 2 Zn s 24 -0.379295 2 Zn s - Vector 30 Occ=0.000000E+00 E=-2.681580E-01 - MO Center= 2.1E-14, 4.8E-15, 2.9E+00, r^2= 3.6E+00 + Vector 30 Occ=0.000000D+00 E=-2.681580D-01 + MO Center= -2.9D-14, 1.3D-14, 2.9D+00, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.627221 1 Zn s 5 0.469595 1 Zn s 3 -0.365050 1 Zn s - Vector 31 Occ=0.000000E+00 E=-4.512215E-03 - MO Center= 3.0E-14, 6.1E-15, 2.8E+00, r^2= 8.0E+00 + Vector 31 Occ=0.000000D+00 E=-4.512216D-03 + MO Center= -5.0D-14, -3.0D-15, 2.8D+00, r^2= 8.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.809819 1 Zn s 5 -1.728588 1 Zn s 3 -0.394802 1 Zn s 25 0.249448 2 Zn s 26 -0.179873 2 Zn s - Vector 32 Occ=0.000000E+00 E= 9.649983E-02 - MO Center= -7.7E-16, -1.1E-14, -2.8E+00, r^2= 9.3E+00 + Vector 32 Occ=0.000000D+00 E= 9.649983D-02 + MO Center= -1.5D-15, 5.7D-15, -2.8D+00, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.805084 2 Zn s 26 -1.790037 2 Zn s 5 0.428714 1 Zn s 4 -0.381793 1 Zn s 24 -0.379853 2 Zn s - Vector 33 Occ=0.000000E+00 E= 1.342987E+00 - MO Center= -6.2E-16, -1.7E-16, 3.0E+00, r^2= 8.8E-01 + Vector 33 Occ=0.000000D+00 E= 1.342987D+00 + MO Center= 1.4D-15, -1.6D-15, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.031491 1 Zn d 2 16 -0.657802 1 Zn d 2 + 17 1.031486 1 Zn d -2 12 -0.657799 1 Zn d -2 - Vector 34 Occ=0.000000E+00 E= 1.342987E+00 - MO Center= 4.7E-16, -6.8E-17, 3.0E+00, r^2= 8.8E-01 + Vector 34 Occ=0.000000D+00 E= 1.342987D+00 + MO Center= 3.6D-16, -4.5D-16, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.031491 1 Zn d -2 12 -0.657802 1 Zn d -2 + 21 1.031486 1 Zn d 2 16 -0.657799 1 Zn d 2 - Vector 35 Occ=0.000000E+00 E= 1.342989E+00 - MO Center= -1.0E-16, 8.1E-15, 3.0E+00, r^2= 8.8E-01 + Vector 35 Occ=0.000000D+00 E= 1.342989D+00 + MO Center= -1.3D-15, 1.0D-14, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.031492 1 Zn d -1 13 -0.657801 1 Zn d -1 + 18 1.023665 1 Zn d -1 13 -0.652809 1 Zn d -1 - Vector 36 Occ=0.000000E+00 E= 1.342989E+00 - MO Center= 7.6E-15, 1.8E-17, 3.0E+00, r^2= 8.8E-01 + Vector 36 Occ=0.000000D+00 E= 1.342989D+00 + MO Center= -8.2D-15, -3.2D-16, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.031492 1 Zn d 1 15 -0.657801 1 Zn d 1 + 20 1.023665 1 Zn d 1 15 -0.652809 1 Zn d 1 - Vector 37 Occ=0.000000E+00 E= 1.343034E+00 - MO Center= -1.0E-14, 7.9E-15, 3.0E+00, r^2= 8.8E-01 + Vector 37 Occ=0.000000D+00 E= 1.343034D+00 + MO Center= 1.8D-15, -2.0D-14, 3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.031501 1 Zn d 0 14 -0.657796 1 Zn d 0 - Vector 38 Occ=0.000000E+00 E= 1.562215E+00 - MO Center= -2.0E-16, 2.5E-16, -3.0E+00, r^2= 8.8E-01 + Vector 38 Occ=0.000000D+00 E= 1.562215D+00 + MO Center= 2.0D-16, -7.4D-16, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029175 2 Zn d 0 35 -0.664259 2 Zn d 0 - Vector 39 Occ=0.000000E+00 E= 1.562474E+00 - MO Center= -1.6E-18, -9.0E-17, -3.0E+00, r^2= 8.8E-01 + Vector 39 Occ=0.000000D+00 E= 1.562474D+00 + MO Center= -4.8D-17, 1.3D-16, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.029011 2 Zn d -1 34 -0.664096 2 Zn d -1 + 39 0.968759 2 Zn d -1 34 -0.625210 2 Zn d -1 + 41 0.347460 2 Zn d 1 36 -0.224241 2 Zn d 1 - Vector 40 Occ=0.000000E+00 E= 1.562474E+00 - MO Center= 6.5E-17, -9.9E-19, -3.0E+00, r^2= 8.8E-01 + Vector 40 Occ=0.000000D+00 E= 1.562474D+00 + MO Center= -9.4D-17, -3.6D-17, -3.0D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.029011 2 Zn d 1 36 -0.664096 2 Zn d 1 + 41 0.968759 2 Zn d 1 36 -0.625210 2 Zn d 1 + 39 -0.347460 2 Zn d -1 34 0.224241 2 Zn d -1 center of mass @@ -9058,10 +9140,10 @@ Zn -> Zn(+) ET 2 0 0 2 13.119784 -975.044537 -940.210407 1928.374728 - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values - Task times cpu: 7.9s wall: 8.2s + Task times cpu: 0.4s wall: 0.4s NWChem Input Module @@ -9074,20 +9156,20 @@ Zn -> Zn(+) ET MO vectors for reactants: zna.mo MO vectors for products : znb.mo - Electronic energy of reactants H(RR) -3634.2212153473 - Electronic energy of products H(PP) -3634.2212153473 + Electronic energy of reactants H(RR) -3634.2212153461 + Electronic energy of products H(PP) -3634.2212153461 - Reactants/Products overlap S(RP) : -2.42E-01 + Reactants/Products overlap S(RP) : 2.42D-01 Reactants/Products interaction energy: ------------------------------------- - One-electron contribution H1(RP) 1237.6437399493 + One-electron contribution H1(RP) -1237.6437316576 Beginning calculation of 2e contribution - Two-electron integral screening (tol2e) : 2.42E-08 + Two-electron integral screening (tol2e) : 2.42D-08 - Two-electron contribution H2(RP) -358.0264925842 - Total interaction energy H(RP) 879.6172473651 + Two-electron contribution H2(RP) 358.0264900169 + Total interaction energy H(RP) -879.6172416407 Electron Transfer Coupling Energy |V(RP)| 0.0022821218 500.868 cm-1 @@ -9095,7 +9177,7 @@ Zn -> Zn(+) ET 1.432 kcal/mol - Task times cpu: 12.5s wall: 12.5s + Task times cpu: 0.5s wall: 0.5s NWChem Input Module @@ -9117,8 +9199,8 @@ Zn -> Zn(+) ET beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = ./zna.mo - output vectors = ./zna.mo + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zna.mo use symmetry = F symmetry adapt = F @@ -9132,7 +9214,7 @@ Zn -> Zn(+) ET - Forming initial guess at 157.5s + Forming initial guess at 7.5s Loading old vectors from job with title : @@ -9140,7 +9222,7 @@ Zn -> Zn(+) ET Zn -> Zn(+) ET - Starting SCF solution at 157.5s + Starting SCF solution at 7.5s @@ -9148,41 +9230,44 @@ Zn -> Zn(+) ET Quadratically convergent UHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Integral*density screening: 1.000E-07 ---------------------------------------------- - #quartets = 7.447E+03 #integrals = 3.080E+04 #direct = 0.0% #cached =100.0% + #quartets = 7.447D+03 #integrals = 3.080D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3k958/scratch/zn.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 206 + Max. records in memory = 5 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8454717451 2.27E-02 1.33E-02 155.9 - 2 -3554.8464129216 8.74E-03 4.10E-03 156.3 - 3 -3554.8464990709 7.60E-04 3.90E-04 156.6 - 4 -3554.8465032025 7.85E-05 4.16E-05 157.0 + 1 -3554.8454717439 2.27D-02 1.33D-02 6.8 + 2 -3554.8464129204 8.74D-03 4.10D-03 6.8 + 3 -3554.8464990697 7.60D-04 3.90D-04 6.9 + 4 -3554.8465032013 7.85D-05 4.16D-05 6.9 Final UHF results ------------------ - Total SCF energy = -3554.846503202500 - One electron energy = -5145.157653317229 - Two electron energy = 1495.059245294783 + Total SCF energy = -3554.846503201337 + One electron energy = -5145.157652337466 + Two electron energy = 1495.059244316184 Nuclear repulsion energy = 95.251904819946 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7599 - Time for solution = 7.7s + Time for solution = 0.4s Final alpha eigenvalues @@ -9278,293 +9363,301 @@ Zn -> Zn(+) ET UHF Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 19 Occ=1.000000E+00 E=-1.073875E+00 - MO Center= 1.7E-15, 1.1E-15, -2.5E+00, r^2= 2.7E-01 + Vector 19 Occ=1.000000D+00 E=-1.073875D+00 + MO Center= 2.5D-13, 1.1D-14, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844329 2 Zn d 2 42 0.309526 2 Zn d 2 + 33 0.828799 2 Zn d -2 38 0.303832 2 Zn d -2 + 37 0.161192 2 Zn d 2 - Vector 20 Occ=1.000000E+00 E=-1.073875E+00 - MO Center= -1.1E-14, 3.0E-14, -2.5E+00, r^2= 2.7E-01 + Vector 20 Occ=1.000000D+00 E=-1.073875D+00 + MO Center= 2.5D-13, 5.3D-14, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844329 2 Zn d -2 38 0.309526 2 Zn d -2 + 37 0.828799 2 Zn d 2 42 0.303832 2 Zn d 2 + 33 -0.161192 2 Zn d -2 - Vector 21 Occ=1.000000E+00 E=-1.073871E+00 - MO Center= -1.6E-14, -1.6E-14, -2.5E+00, r^2= 2.7E-01 + Vector 21 Occ=1.000000D+00 E=-1.073871D+00 + MO Center= -2.4D-13, -3.4D-14, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.796055 2 Zn d -1 39 0.291859 2 Zn d -1 - 36 -0.281352 2 Zn d 1 + 36 0.694019 2 Zn d 1 34 -0.480833 2 Zn d -1 + 41 0.254449 2 Zn d 1 39 -0.176289 2 Zn d -1 - Vector 22 Occ=1.000000E+00 E=-1.073871E+00 - MO Center= -2.5E-14, -3.1E-14, -2.5E+00, r^2= 2.7E-01 + Vector 22 Occ=1.000000D+00 E=-1.073871D+00 + MO Center= -2.9D-13, -2.8D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.796055 2 Zn d 1 41 0.291859 2 Zn d 1 - 34 0.281352 2 Zn d -1 + 34 0.694019 2 Zn d -1 36 0.480833 2 Zn d 1 + 39 0.254449 2 Zn d -1 41 0.176289 2 Zn d 1 - Vector 23 Occ=1.000000E+00 E=-1.073863E+00 - MO Center= -3.6E-15, -1.6E-15, -2.5E+00, r^2= 2.7E-01 + Vector 23 Occ=1.000000D+00 E=-1.073863D+00 + MO Center= 6.0D-16, 1.2D-16, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844296 2 Zn d 0 40 0.309558 2 Zn d 0 - Vector 24 Occ=1.000000E+00 E=-9.169222E-01 - MO Center= 1.5E-14, -2.0E-14, 2.5E+00, r^2= 2.7E-01 + Vector 24 Occ=1.000000D+00 E=-9.169222D-01 + MO Center= -1.1D-14, -9.5D-15, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844355 1 Zn d 0 19 0.309455 1 Zn d 0 - Vector 25 Occ=1.000000E+00 E=-9.168699E-01 - MO Center= -2.2E-14, 3.6E-15, 2.5E+00, r^2= 2.7E-01 + Vector 25 Occ=1.000000D+00 E=-9.168699D-01 + MO Center= 6.2D-15, -4.8D-15, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.830950 1 Zn d 1 20 0.304432 1 Zn d 1 - 13 0.150271 1 Zn d -1 + 15 0.711448 1 Zn d 1 13 0.454864 1 Zn d -1 + 20 0.260651 1 Zn d 1 18 0.166647 1 Zn d -1 - Vector 26 Occ=1.000000E+00 E=-9.168699E-01 - MO Center= 1.4E-15, 1.5E-14, 2.5E+00, r^2= 2.7E-01 + Vector 26 Occ=1.000000D+00 E=-9.168699D-01 + MO Center= 9.1D-15, 4.3D-16, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.830950 1 Zn d -1 18 0.304432 1 Zn d -1 - 15 -0.150271 1 Zn d 1 + 13 0.711448 1 Zn d -1 15 -0.454864 1 Zn d 1 + 18 0.260651 1 Zn d -1 20 -0.166647 1 Zn d 1 - Vector 27 Occ=1.000000E+00 E=-9.166845E-01 - MO Center= 3.8E-15, 1.7E-15, 2.5E+00, r^2= 2.7E-01 + Vector 27 Occ=1.000000D+00 E=-9.166845D-01 + MO Center= 1.9D-15, 5.8D-15, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.844568 1 Zn d 2 21 0.309155 1 Zn d 2 + 12 0.841954 1 Zn d -2 17 0.308198 1 Zn d -2 - Vector 28 Occ=1.000000E+00 E=-9.166845E-01 - MO Center= 1.9E-15, -7.6E-16, 2.5E+00, r^2= 2.7E-01 + Vector 28 Occ=1.000000D+00 E=-9.166845D-01 + MO Center= -6.4D-15, 7.6D-15, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.844568 1 Zn d -2 17 0.309155 1 Zn d -2 + 16 0.841954 1 Zn d 2 21 0.308198 1 Zn d 2 - Vector 29 Occ=1.000000E+00 E=-5.686298E-01 - MO Center= 1.2E-15, 4.8E-16, -2.5E+00, r^2= 2.2E+00 + Vector 29 Occ=1.000000D+00 E=-5.686298D-01 + MO Center= -7.1D-17, -8.4D-16, -2.5D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.960338 2 Zn s 24 -0.434100 2 Zn s - Vector 30 Occ=1.000000E+00 E=-4.316383E-01 - MO Center= -1.6E-15, -2.2E-15, 2.5E+00, r^2= 2.7E+00 + Vector 30 Occ=1.000000D+00 E=-4.316383D-01 + MO Center= 3.2D-16, -8.4D-16, 2.5D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.787319 1 Zn s 3 -0.399738 1 Zn s 5 0.317927 1 Zn s - Vector 31 Occ=0.000000E+00 E=-1.684356E-02 - MO Center= 1.5E-14, -1.5E-15, -2.4E+00, r^2= 8.7E+00 + Vector 31 Occ=0.000000D+00 E=-1.684356D-02 + MO Center= -7.8D-15, -9.4D-15, -2.4D+00, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.787616 2 Zn s 25 -1.666402 2 Zn s 24 0.320559 2 Zn s 4 -0.284406 1 Zn s - Vector 32 Occ=0.000000E+00 E= 6.230928E-02 - MO Center= -1.4E-14, -7.1E-15, 2.4E+00, r^2= 9.9E+00 + Vector 32 Occ=0.000000D+00 E= 6.230928D-02 + MO Center= 2.0D-15, 1.3D-15, 2.4D+00, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.848341 1 Zn s 4 -1.781412 1 Zn s 26 -0.568521 2 Zn s 25 0.413417 2 Zn s 3 0.360094 1 Zn s - Vector 33 Occ=0.000000E+00 E= 1.351700E+00 - MO Center= 2.1E-14, 4.6E-15, -2.5E+00, r^2= 8.8E-01 + Vector 33 Occ=0.000000D+00 E= 1.351700D+00 + MO Center= 2.3D-14, 1.8D-15, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.004856 2 Zn d 1 36 -0.649092 2 Zn d 1 - 39 -0.221630 2 Zn d -1 + 41 1.026015 2 Zn d 1 36 -0.662760 2 Zn d 1 - Vector 34 Occ=0.000000E+00 E= 1.351700E+00 - MO Center= -7.8E-15, 3.5E-14, -2.5E+00, r^2= 8.8E-01 + Vector 34 Occ=0.000000D+00 E= 1.351700D+00 + MO Center= 2.3D-15, -2.9D-14, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.004856 2 Zn d -1 34 -0.649092 2 Zn d -1 - 41 0.221630 2 Zn d 1 + 39 1.026015 2 Zn d -1 34 -0.662760 2 Zn d -1 - Vector 35 Occ=0.000000E+00 E= 1.351772E+00 - MO Center= 1.1E-16, 1.9E-17, -2.5E+00, r^2= 8.8E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 1.029015 2 Zn d 2 37 -0.664671 2 Zn d 2 - - Vector 36 Occ=0.000000E+00 E= 1.351772E+00 - MO Center= 6.3E-17, 9.8E-17, -2.5E+00, r^2= 8.8E-01 + Vector 35 Occ=0.000000D+00 E= 1.351772D+00 + MO Center= -7.8D-16, 9.2D-16, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 1.029015 2 Zn d -2 33 -0.664671 2 Zn d -2 - Vector 37 Occ=0.000000E+00 E= 1.352040E+00 - MO Center= -6.7E-15, -9.2E-15, -2.5E+00, r^2= 8.9E-01 + Vector 36 Occ=0.000000D+00 E= 1.351772D+00 + MO Center= -2.5D-16, -5.0D-16, -2.5D+00, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 1.029015 2 Zn d 2 37 -0.664671 2 Zn d 2 + + Vector 37 Occ=0.000000D+00 E= 1.352040D+00 + MO Center= -5.9D-15, -1.3D-14, -2.5D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029099 2 Zn d 0 35 -0.664669 2 Zn d 0 - Vector 38 Occ=0.000000E+00 E= 1.504826E+00 - MO Center= 5.0E-15, -2.3E-15, 2.5E+00, r^2= 8.8E-01 + Vector 38 Occ=0.000000D+00 E= 1.504826D+00 + MO Center= 8.1D-15, -5.8D-16, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029133 1 Zn d 0 14 -0.664599 1 Zn d 0 - Vector 39 Occ=0.000000E+00 E= 1.504867E+00 - MO Center= -5.0E-15, -1.4E-16, 2.5E+00, r^2= 8.8E-01 + Vector 39 Occ=0.000000D+00 E= 1.504867D+00 + MO Center= -1.4D-15, -2.4D-15, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.028628 1 Zn d 1 15 -0.664264 1 Zn d 1 + 18 0.878945 1 Zn d -1 13 -0.567602 1 Zn d -1 + 20 -0.535185 1 Zn d 1 15 0.345610 1 Zn d 1 - Vector 40 Occ=0.000000E+00 E= 1.504867E+00 - MO Center= -7.7E-17, 2.7E-15, 2.5E+00, r^2= 8.8E-01 + Vector 40 Occ=0.000000D+00 E= 1.504867D+00 + MO Center= -6.1D-15, 3.7D-15, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.028628 1 Zn d -1 13 -0.664264 1 Zn d -1 + 20 0.878945 1 Zn d 1 15 -0.567602 1 Zn d 1 + 18 0.535185 1 Zn d -1 13 -0.345610 1 Zn d -1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 19 Occ=1.000000E+00 E=-1.071602E+00 - MO Center= 1.2E-15, -1.1E-15, -2.5E+00, r^2= 2.7E-01 + Vector 19 Occ=1.000000D+00 E=-1.071602D+00 + MO Center= 3.2D-14, -1.7D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.848978 2 Zn d 0 40 0.302270 2 Zn d 0 - Vector 20 Occ=1.000000E+00 E=-1.071601E+00 - MO Center= 9.3E-15, -1.0E-14, -2.5E+00, r^2= 2.7E-01 + Vector 20 Occ=1.000000D+00 E=-1.071601D+00 + MO Center= -6.9D-14, 7.9D-14, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.848770 2 Zn d -1 39 0.302184 2 Zn d -1 + 36 0.846414 2 Zn d 1 41 0.301345 2 Zn d 1 - Vector 21 Occ=1.000000E+00 E=-1.071601E+00 - MO Center= -5.8E-15, 1.8E-14, -2.5E+00, r^2= 2.7E-01 + Vector 21 Occ=1.000000D+00 E=-1.071601D+00 + MO Center= -4.4D-13, 1.1D-14, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.848770 2 Zn d 1 41 0.302184 2 Zn d 1 + 34 0.846414 2 Zn d -1 39 0.301345 2 Zn d -1 - Vector 22 Occ=1.000000E+00 E=-1.071585E+00 - MO Center= 2.3E-15, -5.3E-15, -2.5E+00, r^2= 2.7E-01 + Vector 22 Occ=1.000000D+00 E=-1.071585D+00 + MO Center= 4.2D-13, 4.7D-14, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.849007 2 Zn d 2 42 0.302243 2 Zn d 2 + 33 0.823062 2 Zn d -2 38 0.293007 2 Zn d -2 + 37 -0.208282 2 Zn d 2 - Vector 23 Occ=1.000000E+00 E=-1.071585E+00 - MO Center= -1.5E-14, -2.5E-14, -2.5E+00, r^2= 2.7E-01 + Vector 23 Occ=1.000000D+00 E=-1.071585D+00 + MO Center= 7.3D-14, -1.4D-13, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.849007 2 Zn d -2 38 0.302243 2 Zn d -2 + 37 0.823062 2 Zn d 2 42 0.293007 2 Zn d 2 + 33 0.208282 2 Zn d -2 - Vector 24 Occ=1.000000E+00 E=-9.163250E-01 - MO Center= -1.0E-14, 2.2E-14, 2.5E+00, r^2= 2.7E-01 + Vector 24 Occ=1.000000D+00 E=-9.163250D-01 + MO Center= -3.0D-16, 2.8D-14, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.845594 1 Zn d 0 19 0.307534 1 Zn d 0 - Vector 25 Occ=1.000000E+00 E=-9.162658E-01 - MO Center= -1.3E-14, -2.8E-14, 2.5E+00, r^2= 2.7E-01 + Vector 25 Occ=1.000000D+00 E=-9.162658D-01 + MO Center= -7.2D-15, -6.5D-16, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.840756 1 Zn d -1 18 0.305663 1 Zn d -1 + 15 0.796736 1 Zn d 1 20 0.289659 1 Zn d 1 + 13 -0.283487 1 Zn d -1 - Vector 26 Occ=1.000000E+00 E=-9.162658E-01 - MO Center= 1.0E-14, 1.3E-15, 2.5E+00, r^2= 2.7E-01 + Vector 26 Occ=1.000000D+00 E=-9.162658D-01 + MO Center= 9.6D-15, -1.5D-14, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.840756 1 Zn d 1 20 0.305663 1 Zn d 1 + 13 0.796736 1 Zn d -1 18 0.289659 1 Zn d -1 + 15 0.283487 1 Zn d 1 - Vector 27 Occ=1.000000E+00 E=-9.160609E-01 - MO Center= -2.0E-15, 6.8E-15, 2.5E+00, r^2= 2.7E-01 + Vector 27 Occ=1.000000D+00 E=-9.160609D-01 + MO Center= 6.5D-16, -4.2D-15, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.845804 1 Zn d 2 21 0.307238 1 Zn d 2 + 12 0.827031 1 Zn d -2 17 0.300419 1 Zn d -2 + 16 0.177209 1 Zn d 2 - Vector 28 Occ=1.000000E+00 E=-9.160609E-01 - MO Center= 1.1E-14, -9.4E-16, 2.5E+00, r^2= 2.7E-01 + Vector 28 Occ=1.000000D+00 E=-9.160609D-01 + MO Center= -4.2D-15, -6.2D-15, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.845804 1 Zn d -2 17 0.307238 1 Zn d -2 + 16 0.827031 1 Zn d 2 21 0.300419 1 Zn d 2 + 12 -0.177209 1 Zn d -2 - Vector 29 Occ=1.000000E+00 E=-3.905060E-01 - MO Center= 7.1E-16, 1.5E-15, 1.6E+00, r^2= 6.4E+00 + Vector 29 Occ=1.000000D+00 E=-3.905060D-01 + MO Center= 2.4D-15, 2.9D-15, 1.6D+00, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.609865 1 Zn s 5 0.377097 1 Zn s 3 -0.338786 1 Zn s 25 0.233473 2 Zn s 26 0.204459 2 Zn s - Vector 30 Occ=0.000000E+00 E=-2.670299E-01 - MO Center= -2.5E-14, -5.0E-14, -1.6E+00, r^2= 6.9E+00 + Vector 30 Occ=0.000000D+00 E=-2.670299D-01 + MO Center= -1.5D-14, 2.1D-14, -1.6D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.580863 2 Zn s 26 0.435060 2 Zn s 24 -0.336975 2 Zn s 4 -0.302145 1 Zn s 5 -0.198023 1 Zn s 3 0.167204 1 Zn s - Vector 31 Occ=0.000000E+00 E= 1.169983E-02 - MO Center= 1.6E-14, -4.5E-14, -2.3E+00, r^2= 8.1E+00 + Vector 31 Occ=0.000000D+00 E= 1.169983D-02 + MO Center= 2.3D-14, 3.4D-15, -2.3D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.797649 2 Zn s 26 -1.707874 2 Zn s 24 -0.393070 2 Zn s 4 0.357181 1 Zn s 5 -0.206211 1 Zn s - Vector 32 Occ=0.000000E+00 E= 7.227834E-02 - MO Center= 1.1E-14, 2.5E-15, 2.3E+00, r^2= 1.0E+01 + Vector 32 Occ=0.000000D+00 E= 7.227834D-02 + MO Center= 5.0D-15, -4.6D-15, 2.3D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.820350 1 Zn s 4 -1.812108 1 Zn s 26 -0.624372 2 Zn s 25 0.501201 2 Zn s 3 0.379454 1 Zn s - Vector 33 Occ=0.000000E+00 E= 1.376602E+00 - MO Center= -1.4E-16, -6.1E-16, -2.5E+00, r^2= 8.8E-01 + Vector 33 Occ=0.000000D+00 E= 1.376602D+00 + MO Center= -7.6D-17, -3.0D-15, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.004158 2 Zn d -1 34 -0.641446 2 Zn d -1 - 41 -0.234481 2 Zn d 1 + 39 1.029591 2 Zn d -1 34 -0.657692 2 Zn d -1 - Vector 34 Occ=0.000000E+00 E= 1.376602E+00 - MO Center= 1.1E-14, -2.5E-15, -2.5E+00, r^2= 8.8E-01 + Vector 34 Occ=0.000000D+00 E= 1.376602D+00 + MO Center= -2.0D-15, -1.0D-16, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.004158 2 Zn d 1 36 -0.641446 2 Zn d 1 - 39 0.234481 2 Zn d -1 + 41 1.029591 2 Zn d 1 36 -0.657692 2 Zn d 1 - Vector 35 Occ=0.000000E+00 E= 1.376746E+00 - MO Center= -2.5E-16, -2.4E-16, -2.5E+00, r^2= 8.8E-01 + Vector 35 Occ=0.000000D+00 E= 1.376746D+00 + MO Center= -6.6D-16, -1.3D-16, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 42 1.031178 2 Zn d 2 37 -0.658685 2 Zn d 2 + 38 1.031175 2 Zn d -2 33 -0.658683 2 Zn d -2 - Vector 36 Occ=0.000000E+00 E= 1.376746E+00 - MO Center= -3.4E-16, -2.0E-16, -2.5E+00, r^2= 8.8E-01 + Vector 36 Occ=0.000000D+00 E= 1.376746D+00 + MO Center= -3.1D-17, -1.7D-16, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 38 1.031178 2 Zn d -2 33 -0.658685 2 Zn d -2 + 42 1.031175 2 Zn d 2 37 -0.658683 2 Zn d 2 - Vector 37 Occ=0.000000E+00 E= 1.376890E+00 - MO Center= 1.2E-14, 5.1E-15, -2.5E+00, r^2= 8.9E-01 + Vector 37 Occ=0.000000D+00 E= 1.376890D+00 + MO Center= -1.6D-14, 6.9D-15, -2.5D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.031263 2 Zn d 0 35 -0.658683 2 Zn d 0 - Vector 38 Occ=0.000000E+00 E= 1.511206E+00 - MO Center= -5.9E-15, 2.1E-15, 2.5E+00, r^2= 8.9E-01 + Vector 38 Occ=0.000000D+00 E= 1.511206D+00 + MO Center= -3.4D-15, -3.4D-15, 2.5D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029708 1 Zn d 0 14 -0.663021 1 Zn d 0 - Vector 39 Occ=0.000000E+00 E= 1.511282E+00 - MO Center= 6.0E-15, -6.8E-17, 2.5E+00, r^2= 8.8E-01 + Vector 39 Occ=0.000000D+00 E= 1.511282D+00 + MO Center= 3.7D-15, 2.9D-15, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.029572 1 Zn d 1 15 -0.662924 1 Zn d 1 + 20 0.816406 1 Zn d 1 18 -0.627403 1 Zn d -1 + 15 -0.525670 1 Zn d 1 13 0.403974 1 Zn d -1 - Vector 40 Occ=0.000000E+00 E= 1.511282E+00 - MO Center= -2.2E-17, -2.0E-15, 2.5E+00, r^2= 8.8E-01 + Vector 40 Occ=0.000000D+00 E= 1.511282D+00 + MO Center= -1.4D-16, 1.8D-16, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.029572 1 Zn d -1 13 -0.662924 1 Zn d -1 + 18 0.816406 1 Zn d -1 20 0.627403 1 Zn d 1 + 13 -0.525670 1 Zn d -1 15 -0.403974 1 Zn d 1 center of mass @@ -9808,10 +9901,10 @@ Zn -> Zn(+) ET 2 0 0 2 4.033878 -680.292223 -654.823016 1339.149117 - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values - Task times cpu: 8.4s wall: 9.8s + Task times cpu: 0.4s wall: 0.5s NWChem Input Module @@ -9833,8 +9926,8 @@ Zn -> Zn(+) ET beta electrons = 29 charge = 1.00 wavefunction = UHF - input vectors = ./znb.mo - output vectors = ./znb.mo + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/znb.mo use symmetry = F symmetry adapt = F @@ -9848,7 +9941,7 @@ Zn -> Zn(+) ET - Forming initial guess at 167.3s + Forming initial guess at 8.0s Loading old vectors from job with title : @@ -9856,7 +9949,7 @@ Zn -> Zn(+) ET Zn -> Zn(+) ET - Starting SCF solution at 167.3s + Starting SCF solution at 8.0s @@ -9864,41 +9957,44 @@ Zn -> Zn(+) ET Quadratically convergent UHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Integral*density screening: 1.000E-07 ---------------------------------------------- - #quartets = 7.447E+03 #integrals = 3.080E+04 #direct = 0.0% #cached =100.0% + #quartets = 7.447D+03 #integrals = 3.080D+04 #direct = 0.0% #cached =100.0% - Integral file = /home/d3k958/scratch/zn.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/zn.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 15 Max. records in file = 206 + Max. records in memory = 5 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -3554.8454717451 2.27E-02 1.33E-02 164.4 - 2 -3554.8464129216 8.74E-03 4.10E-03 164.7 - 3 -3554.8464990709 7.60E-04 3.90E-04 165.1 - 4 -3554.8465032025 7.85E-05 4.16E-05 165.4 + 1 -3554.8454717439 2.27D-02 1.33D-02 7.2 + 2 -3554.8464129204 8.74D-03 4.10D-03 7.3 + 3 -3554.8464990697 7.60D-04 3.90D-04 7.3 + 4 -3554.8465032013 7.85D-05 4.16D-05 7.3 Final UHF results ------------------ - Total SCF energy = -3554.846503202496 - One electron energy = -5145.157653317225 - Two electron energy = 1495.059245294783 + Total SCF energy = -3554.846503201338 + One electron energy = -5145.157652337467 + Two electron energy = 1495.059244316183 Nuclear repulsion energy = 95.251904819946 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7599 - Time for solution = 7.7s + Time for solution = 0.4s Final alpha eigenvalues @@ -9994,295 +10090,301 @@ Zn -> Zn(+) ET UHF Final Alpha Molecular Orbital Analysis ------------------------------------------ - Vector 19 Occ=1.000000E+00 E=-1.073875E+00 - MO Center= 1.5E-13, -4.9E-14, 2.5E+00, r^2= 2.7E-01 + Vector 19 Occ=1.000000D+00 E=-1.073875D+00 + MO Center= 6.4D-15, 2.1D-13, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.844329 1 Zn d 2 21 0.309526 1 Zn d 2 + 12 0.844187 1 Zn d -2 17 0.309474 1 Zn d -2 - Vector 20 Occ=1.000000E+00 E=-1.073875E+00 - MO Center= -2.6E-15, -1.4E-12, 2.5E+00, r^2= 2.7E-01 + Vector 20 Occ=1.000000D+00 E=-1.073875D+00 + MO Center= 1.5D-15, -2.2D-14, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.844329 1 Zn d -2 17 0.309526 1 Zn d -2 + 16 0.844187 1 Zn d 2 21 0.309474 1 Zn d 2 - Vector 21 Occ=1.000000E+00 E=-1.073871E+00 - MO Center= -7.2E-13, 5.3E-13, 2.5E+00, r^2= 2.7E-01 + Vector 21 Occ=1.000000D+00 E=-1.073871D+00 + MO Center= -1.2D-13, -8.3D-14, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.658796 1 Zn d -1 15 0.528062 1 Zn d 1 - 18 0.241536 1 Zn d -1 20 0.193604 1 Zn d 1 + 13 0.665788 1 Zn d -1 15 -0.519219 1 Zn d 1 + 18 0.244099 1 Zn d -1 20 -0.190362 1 Zn d 1 - Vector 22 Occ=1.000000E+00 E=-1.073871E+00 - MO Center= 5.9E-13, 9.9E-13, 2.5E+00, r^2= 2.7E-01 + Vector 22 Occ=1.000000D+00 E=-1.073871D+00 + MO Center= 1.1D-13, -1.4D-13, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.658796 1 Zn d 1 13 -0.528062 1 Zn d -1 - 20 0.241536 1 Zn d 1 18 -0.193604 1 Zn d -1 + 15 0.665788 1 Zn d 1 13 0.519219 1 Zn d -1 + 20 0.244099 1 Zn d 1 18 0.190362 1 Zn d -1 - Vector 23 Occ=1.000000E+00 E=-1.073863E+00 - MO Center= 2.0E-15, 2.6E-15, 2.5E+00, r^2= 2.7E-01 + Vector 23 Occ=1.000000D+00 E=-1.073863D+00 + MO Center= -1.7D-15, -4.5D-15, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.844296 1 Zn d 0 19 0.309558 1 Zn d 0 - Vector 24 Occ=1.000000E+00 E=-9.169222E-01 - MO Center= -2.1E-14, -3.6E-15, -2.5E+00, r^2= 2.7E-01 + Vector 24 Occ=1.000000D+00 E=-9.169222D-01 + MO Center= -8.3D-14, 1.2D-13, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.844355 2 Zn d 0 40 0.309455 2 Zn d 0 - Vector 25 Occ=1.000000E+00 E=-9.168699E-01 - MO Center= 1.7E-14, -1.7E-14, -2.5E+00, r^2= 2.7E-01 + Vector 25 Occ=1.000000D+00 E=-9.168699D-01 + MO Center= 1.2D-13, -6.2D-14, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.684591 2 Zn d 1 34 0.494362 2 Zn d -1 - 41 0.250811 2 Zn d 1 39 0.181118 2 Zn d -1 + 36 0.737551 2 Zn d 1 34 0.411191 2 Zn d -1 + 41 0.270214 2 Zn d 1 39 0.150647 2 Zn d -1 - Vector 26 Occ=1.000000E+00 E=-9.168699E-01 - MO Center= 1.1E-14, 9.0E-15, -2.5E+00, r^2= 2.7E-01 + Vector 26 Occ=1.000000D+00 E=-9.168699D-01 + MO Center= -2.8D-14, -5.0D-14, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.684591 2 Zn d -1 36 -0.494362 2 Zn d 1 - 39 0.250811 2 Zn d -1 41 -0.181118 2 Zn d 1 + 34 0.737551 2 Zn d -1 36 -0.411191 2 Zn d 1 + 39 0.270214 2 Zn d -1 41 -0.150647 2 Zn d 1 - Vector 27 Occ=1.000000E+00 E=-9.166845E-01 - MO Center= -2.0E-15, 3.5E-15, -2.5E+00, r^2= 2.7E-01 + Vector 27 Occ=1.000000D+00 E=-9.166845D-01 + MO Center= -3.4D-15, -3.4D-15, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.844568 2 Zn d 2 42 0.309155 2 Zn d 2 + 37 0.843675 2 Zn d 2 42 0.308828 2 Zn d 2 - Vector 28 Occ=1.000000E+00 E=-9.166845E-01 - MO Center= -6.2E-15, 7.6E-15, -2.5E+00, r^2= 2.7E-01 + Vector 28 Occ=1.000000D+00 E=-9.166845D-01 + MO Center= -3.7D-15, -3.7D-16, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.844568 2 Zn d -2 38 0.309155 2 Zn d -2 + 33 0.843675 2 Zn d -2 38 0.308828 2 Zn d -2 - Vector 29 Occ=1.000000E+00 E=-5.686298E-01 - MO Center= -3.9E-16, -4.6E-16, 2.5E+00, r^2= 2.2E+00 + Vector 29 Occ=1.000000D+00 E=-5.686298D-01 + MO Center= 1.4D-15, 1.7D-16, 2.5D+00, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.960338 1 Zn s 3 -0.434100 1 Zn s - Vector 30 Occ=1.000000E+00 E=-4.316383E-01 - MO Center= -2.6E-15, -3.2E-16, -2.5E+00, r^2= 2.7E+00 + Vector 30 Occ=1.000000D+00 E=-4.316383D-01 + MO Center= 8.5D-16, -1.3D-15, -2.5D+00, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.787319 2 Zn s 24 -0.399738 2 Zn s 26 0.317927 2 Zn s - Vector 31 Occ=0.000000E+00 E=-1.684356E-02 - MO Center= 4.7E-15, -5.1E-15, 2.4E+00, r^2= 8.7E+00 + Vector 31 Occ=0.000000D+00 E=-1.684356D-02 + MO Center= 2.3D-14, -1.6D-15, 2.4D+00, r^2= 8.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.787616 1 Zn s 4 -1.666402 1 Zn s 3 0.320559 1 Zn s 25 -0.284406 2 Zn s - Vector 32 Occ=0.000000E+00 E= 6.230928E-02 - MO Center= 8.6E-17, 4.1E-15, -2.4E+00, r^2= 9.9E+00 + Vector 32 Occ=0.000000D+00 E= 6.230928D-02 + MO Center= 7.3D-16, -1.5D-14, -2.4D+00, r^2= 9.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.848341 2 Zn s 25 -1.781412 2 Zn s 5 -0.568521 1 Zn s 4 0.413417 1 Zn s 24 0.360094 2 Zn s - Vector 33 Occ=0.000000E+00 E= 1.351700E+00 - MO Center= -7.3E-15, 1.6E-15, 2.5E+00, r^2= 8.8E-01 + Vector 33 Occ=0.000000D+00 E= 1.351700D+00 + MO Center= -1.7D-15, 8.6D-15, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.999006 1 Zn d 1 15 -0.645313 1 Zn d 1 - 18 0.246665 1 Zn d -1 13 -0.159334 1 Zn d -1 + 18 1.008780 1 Zn d -1 13 -0.651626 1 Zn d -1 + 20 0.203025 1 Zn d 1 - Vector 34 Occ=0.000000E+00 E= 1.351700E+00 - MO Center= 4.8E-15, 2.0E-14, 2.5E+00, r^2= 8.8E-01 + Vector 34 Occ=0.000000D+00 E= 1.351700D+00 + MO Center= -8.7D-15, -1.7D-15, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.999006 1 Zn d -1 13 -0.645313 1 Zn d -1 - 20 -0.246665 1 Zn d 1 15 0.159334 1 Zn d 1 + 20 1.008780 1 Zn d 1 15 -0.651626 1 Zn d 1 + 18 -0.203025 1 Zn d -1 - Vector 35 Occ=0.000000E+00 E= 1.351772E+00 - MO Center= 3.8E-17, -4.0E-17, 2.5E+00, r^2= 8.8E-01 + Vector 35 Occ=0.000000D+00 E= 1.351772D+00 + MO Center= 4.1D-16, 1.0D-16, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.029015 1 Zn d 2 16 -0.664671 1 Zn d 2 + 17 1.029014 1 Zn d -2 12 -0.664670 1 Zn d -2 - Vector 36 Occ=0.000000E+00 E= 1.351772E+00 - MO Center= -3.3E-17, 8.0E-16, 2.5E+00, r^2= 8.8E-01 + Vector 36 Occ=0.000000D+00 E= 1.351772D+00 + MO Center= 9.1D-17, -3.1D-16, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.029015 1 Zn d -2 12 -0.664671 1 Zn d -2 + 21 1.029014 1 Zn d 2 16 -0.664670 1 Zn d 2 - Vector 37 Occ=0.000000E+00 E= 1.352040E+00 - MO Center= -5.2E-15, -1.8E-16, 2.5E+00, r^2= 8.9E-01 + Vector 37 Occ=0.000000D+00 E= 1.352040D+00 + MO Center= 6.5D-15, -4.2D-15, 2.5D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.029099 1 Zn d 0 14 -0.664669 1 Zn d 0 - Vector 38 Occ=0.000000E+00 E= 1.504826E+00 - MO Center= -4.0E-15, 4.2E-17, -2.5E+00, r^2= 8.8E-01 + Vector 38 Occ=0.000000D+00 E= 1.504826D+00 + MO Center= 1.8D-14, -4.6D-14, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029133 2 Zn d 0 35 -0.664599 2 Zn d 0 - Vector 39 Occ=0.000000E+00 E= 1.504867E+00 - MO Center= 4.0E-15, 3.4E-17, -2.5E+00, r^2= 8.8E-01 + Vector 39 Occ=0.000000D+00 E= 1.504867D+00 + MO Center= 2.1D-15, 4.5D-14, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.029026 2 Zn d 1 36 -0.664521 2 Zn d 1 + 39 1.027997 2 Zn d -1 34 -0.663856 2 Zn d -1 - Vector 40 Occ=0.000000E+00 E= 1.504867E+00 - MO Center= 1.7E-18, -1.5E-16, -2.5E+00, r^2= 8.8E-01 + Vector 40 Occ=0.000000D+00 E= 1.504867D+00 + MO Center= -2.0D-14, 9.0D-16, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.029026 2 Zn d -1 34 -0.664521 2 Zn d -1 + 41 1.027997 2 Zn d 1 36 -0.663856 2 Zn d 1 UHF Final Beta Molecular Orbital Analysis ----------------------------------------- - Vector 19 Occ=1.000000E+00 E=-1.071602E+00 - MO Center= 7.9E-15, -1.2E-14, 2.5E+00, r^2= 2.7E-01 + Vector 19 Occ=1.000000D+00 E=-1.071602D+00 + MO Center= 3.8D-15, 7.9D-15, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.848978 1 Zn d 0 19 0.302270 1 Zn d 0 - Vector 20 Occ=1.000000E+00 E=-1.071601E+00 - MO Center= 9.9E-14, 4.1E-13, 2.5E+00, r^2= 2.7E-01 + Vector 20 Occ=1.000000D+00 E=-1.071601D+00 + MO Center= 9.2D-15, 3.8D-15, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.825113 1 Zn d -1 18 0.293762 1 Zn d -1 - 15 0.199945 1 Zn d 1 + 13 0.661560 1 Zn d -1 15 -0.532098 1 Zn d 1 + 18 0.235533 1 Zn d -1 20 -0.189441 1 Zn d 1 - Vector 21 Occ=1.000000E+00 E=-1.071601E+00 - MO Center= -8.5E-14, -4.2E-15, 2.5E+00, r^2= 2.7E-01 + Vector 21 Occ=1.000000D+00 E=-1.071601D+00 + MO Center= -1.9D-15, -5.8D-15, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 0.825113 1 Zn d 1 20 0.293762 1 Zn d 1 - 13 -0.199945 1 Zn d -1 + 15 0.661560 1 Zn d 1 13 0.532098 1 Zn d -1 + 20 0.235533 1 Zn d 1 18 0.189441 1 Zn d -1 - Vector 22 Occ=1.000000E+00 E=-1.071585E+00 - MO Center= -2.1E-14, -4.0E-13, 2.5E+00, r^2= 2.7E-01 + Vector 22 Occ=1.000000D+00 E=-1.071585D+00 + MO Center= -5.0D-15, 1.1D-14, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.849007 1 Zn d 2 21 0.302243 1 Zn d 2 + 12 0.848729 1 Zn d -2 17 0.302144 1 Zn d -2 - Vector 23 Occ=1.000000E+00 E=-1.071585E+00 - MO Center= 6.6E-16, 3.5E-14, 2.5E+00, r^2= 2.7E-01 + Vector 23 Occ=1.000000D+00 E=-1.071585D+00 + MO Center= -6.4D-16, 7.0D-16, 2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.849007 1 Zn d -2 17 0.302243 1 Zn d -2 + 16 0.848729 1 Zn d 2 21 0.302144 1 Zn d 2 - Vector 24 Occ=1.000000E+00 E=-9.163250E-01 - MO Center= -3.0E-15, 8.8E-15, -2.5E+00, r^2= 2.7E-01 + Vector 24 Occ=1.000000D+00 E=-9.163250D-01 + MO Center= 5.3D-14, -1.3D-14, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.845594 2 Zn d 0 40 0.307534 2 Zn d 0 - Vector 25 Occ=1.000000E+00 E=-9.162658E-01 - MO Center= -9.0E-15, -2.1E-14, -2.5E+00, r^2= 2.7E-01 + Vector 25 Occ=1.000000D+00 E=-9.162658D-01 + MO Center= -6.1D-15, -1.4D-14, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.795318 2 Zn d -1 39 0.289144 2 Zn d -1 - 36 -0.287443 2 Zn d 1 + 34 0.732086 2 Zn d -1 36 -0.423325 2 Zn d 1 + 39 0.266155 2 Zn d -1 41 -0.153903 2 Zn d 1 - Vector 26 Occ=1.000000E+00 E=-9.162658E-01 - MO Center= -6.4E-16, 1.4E-15, -2.5E+00, r^2= 2.7E-01 + Vector 26 Occ=1.000000D+00 E=-9.162658D-01 + MO Center= -5.5D-14, 5.5D-14, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.795318 2 Zn d 1 41 0.289144 2 Zn d 1 - 34 0.287443 2 Zn d -1 + 36 0.732086 2 Zn d 1 34 0.423325 2 Zn d -1 + 41 0.266155 2 Zn d 1 39 0.153903 2 Zn d -1 - Vector 27 Occ=1.000000E+00 E=-9.160609E-01 - MO Center= 2.6E-16, 1.2E-14, -2.5E+00, r^2= 2.7E-01 + Vector 27 Occ=1.000000D+00 E=-9.160609D-01 + MO Center= -1.2D-14, -1.0D-14, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.845803 2 Zn d 2 42 0.307238 2 Zn d 2 + 37 0.806563 2 Zn d 2 42 0.292984 2 Zn d 2 + 33 0.254637 2 Zn d -2 - Vector 28 Occ=1.000000E+00 E=-9.160609E-01 - MO Center= 1.2E-14, -8.6E-16, -2.5E+00, r^2= 2.7E-01 + Vector 28 Occ=1.000000D+00 E=-9.160609D-01 + MO Center= 1.5D-14, -1.1D-14, -2.5D+00, r^2= 2.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 33 0.845803 2 Zn d -2 38 0.307238 2 Zn d -2 + 33 0.806563 2 Zn d -2 38 0.292984 2 Zn d -2 + 37 -0.254637 2 Zn d 2 - Vector 29 Occ=1.000000E+00 E=-3.905060E-01 - MO Center= 3.9E-15, -1.7E-16, -1.6E+00, r^2= 6.4E+00 + Vector 29 Occ=1.000000D+00 E=-3.905060D-01 + MO Center= -6.4D-16, -1.0D-16, -1.6D+00, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 0.609865 2 Zn s 26 0.377097 2 Zn s 24 -0.338786 2 Zn s 4 0.233473 1 Zn s 5 0.204459 1 Zn s - Vector 30 Occ=0.000000E+00 E=-2.670299E-01 - MO Center= 5.4E-14, 2.7E-14, 1.6E+00, r^2= 6.9E+00 + Vector 30 Occ=0.000000D+00 E=-2.670299D-01 + MO Center= -5.2D-14, -6.9D-14, 1.6D+00, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.580863 1 Zn s 5 0.435060 1 Zn s 3 -0.336975 1 Zn s 25 -0.302145 2 Zn s 26 -0.198023 2 Zn s 24 0.167204 2 Zn s - Vector 31 Occ=0.000000E+00 E= 1.169983E-02 - MO Center= 1.3E-14, -4.6E-15, 2.3E+00, r^2= 8.1E+00 + Vector 31 Occ=0.000000D+00 E= 1.169983D-02 + MO Center= -3.4D-14, 2.9D-14, 2.3D+00, r^2= 8.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.797649 1 Zn s 5 -1.707874 1 Zn s 3 -0.393070 1 Zn s 25 0.357181 2 Zn s 26 -0.206211 2 Zn s - Vector 32 Occ=0.000000E+00 E= 7.227834E-02 - MO Center= -4.1E-15, -1.1E-14, -2.3E+00, r^2= 1.0E+01 + Vector 32 Occ=0.000000D+00 E= 7.227834D-02 + MO Center= 6.3D-15, 2.0D-14, -2.3D+00, r^2= 1.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.820350 2 Zn s 25 -1.812108 2 Zn s 5 -0.624372 1 Zn s 4 0.501201 1 Zn s 24 0.379454 2 Zn s - Vector 33 Occ=0.000000E+00 E= 1.376602E+00 - MO Center= -7.8E-16, 1.6E-14, 2.5E+00, r^2= 8.8E-01 + Vector 33 Occ=0.000000D+00 E= 1.376602D+00 + MO Center= 3.0D-15, -1.8D-14, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.029820 1 Zn d -1 13 -0.657839 1 Zn d -1 + 18 1.016807 1 Zn d -1 13 -0.649526 1 Zn d -1 + 20 0.171518 1 Zn d 1 - Vector 34 Occ=0.000000E+00 E= 1.376602E+00 - MO Center= 1.8E-14, 9.0E-16, 2.5E+00, r^2= 8.8E-01 + Vector 34 Occ=0.000000D+00 E= 1.376602D+00 + MO Center= -1.9D-14, -3.1D-15, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 1.029820 1 Zn d 1 15 -0.657839 1 Zn d 1 + 20 1.016807 1 Zn d 1 15 -0.649526 1 Zn d 1 + 18 -0.171518 1 Zn d -1 - Vector 35 Occ=0.000000E+00 E= 1.376746E+00 - MO Center= 3.6E-17, -5.1E-16, 2.5E+00, r^2= 8.8E-01 + Vector 35 Occ=0.000000D+00 E= 1.376746D+00 + MO Center= 5.5D-16, -7.7D-15, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 1.031178 1 Zn d 2 16 -0.658685 1 Zn d 2 + 17 1.031173 1 Zn d -2 12 -0.658682 1 Zn d -2 - Vector 36 Occ=0.000000E+00 E= 1.376746E+00 - MO Center= 1.4E-15, -2.1E-16, 2.5E+00, r^2= 8.8E-01 + Vector 36 Occ=0.000000D+00 E= 1.376746D+00 + MO Center= 3.7D-16, -1.1D-16, 2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.031178 1 Zn d -2 12 -0.658685 1 Zn d -2 + 21 1.031173 1 Zn d 2 16 -0.658682 1 Zn d 2 - Vector 37 Occ=0.000000E+00 E= 1.376890E+00 - MO Center= -8.3E-15, 1.0E-14, 2.5E+00, r^2= 8.9E-01 + Vector 37 Occ=0.000000D+00 E= 1.376890D+00 + MO Center= -2.6D-15, -2.2D-14, 2.5D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.031263 1 Zn d 0 14 -0.658683 1 Zn d 0 - Vector 38 Occ=0.000000E+00 E= 1.511206E+00 - MO Center= -5.5E-15, 5.7E-15, -2.5E+00, r^2= 8.9E-01 + Vector 38 Occ=0.000000D+00 E= 1.511206D+00 + MO Center= 2.7D-15, -9.9D-15, -2.5D+00, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 1.029708 2 Zn d 0 35 -0.663021 2 Zn d 0 - Vector 39 Occ=0.000000E+00 E= 1.511282E+00 - MO Center= 5.0E-15, 2.9E-16, -2.5E+00, r^2= 8.8E-01 + Vector 39 Occ=0.000000D+00 E= 1.511282D+00 + MO Center= -4.4D-15, 1.1D-15, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 1.027935 2 Zn d 1 36 -0.661870 2 Zn d 1 + 41 1.000290 2 Zn d 1 36 -0.644070 2 Zn d 1 + 39 0.244076 2 Zn d -1 34 -0.157156 2 Zn d -1 - Vector 40 Occ=0.000000E+00 E= 1.511282E+00 - MO Center= 3.2E-16, -5.6E-15, -2.5E+00, r^2= 8.8E-01 + Vector 40 Occ=0.000000D+00 E= 1.511282D+00 + MO Center= 2.0D-15, 8.2D-15, -2.5D+00, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.027935 2 Zn d -1 34 -0.661870 2 Zn d -1 + 39 1.000290 2 Zn d -1 34 -0.644070 2 Zn d -1 + 41 -0.244076 2 Zn d 1 36 0.157156 2 Zn d 1 center of mass @@ -10526,10 +10628,10 @@ Zn -> Zn(+) ET 2 0 0 2 4.033878 -680.292223 -654.823016 1339.149117 - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values - Task times cpu: 8.4s wall: 8.7s + Task times cpu: 0.4s wall: 0.5s NWChem Input Module @@ -10542,34 +10644,28 @@ Zn -> Zn(+) ET MO vectors for reactants: zna.mo MO vectors for products : znb.mo - Electronic energy of reactants H(RR) -3650.0984080224 - Electronic energy of products H(PP) -3650.0984080224 + Electronic energy of reactants H(RR) -3650.0984080213 + Electronic energy of products H(PP) -3650.0984080213 - Reactants/Products overlap S(RP) : -7.57E-01 + Reactants/Products overlap S(RP) : 7.57D-01 Reactants/Products interaction energy: ------------------------------------- - One-electron contribution H1(RP) 3896.3345815458 + One-electron contribution H1(RP) -3896.3345532712 Beginning calculation of 2e contribution - Two-electron integral screening (tol2e) : 7.57E-08 + Two-electron integral screening (tol2e) : 7.57D-08 - Two-electron contribution H2(RP) -1132.1036280075 - Total interaction energy H(RP) 2764.2309535383 + Two-electron contribution H2(RP) 1132.1036192648 + Total interaction energy H(RP) -2764.2309340064 - Electron Transfer Coupling Energy |V(RP)| 0.0065806840 + Electron Transfer Coupling Energy |V(RP)| 0.0065806839 1444.293 cm-1 0.179070 eV 4.129 kcal/mol - Task times cpu: 12.6s wall: 12.7s - - - NWChem Input Module - ------------------- - - + Task times cpu: 0.5s wall: 0.5s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -10580,168 +10676,60 @@ Zn -> Zn(+) ET ------------------------------ create destroy get put acc scatter gather read&inc -calls: 5381 5381 8.48e+04 6.09e+04 2.17e+04 1068 0 0 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 -bytes total: 8.42e+07 3.41e+07 2.74e+07 2.97e+06 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 332344 bytes - +calls: 5489 5489 5.66e+04 1.60e+04 1.50e+04 875 0 688 +number of processes/call 1.32e+00 1.58e+00 1.32e+00 1.93e+00 0.00e+00 +bytes total: 6.06e+07 1.80e+07 9.36e+06 3.44e+05 0.00e+00 5.50e+03 +bytes remote: 2.57e+07 7.67e+06 6.79e+06 -4.18e+05 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 102016 bytes MA_summarize_allocated_blocks: starting scan ... -heap block 'for txs scratch', handle 62, address 0x40196c24: - type of elements: double precision - number of elements: 443 - address of client space: 0x40196c80 - index for client space: 112773019 - total number of bytes: 3640 -heap block 'txs-pnl mapping1', handle 60, address 0x401962d4: - type of elements: double precision - number of elements: 276 - address of client space: 0x40196380 - index for client space: 112772731 - total number of bytes: 2384 -heap block 'texas basis/nuc', handle 59, address 0x40194b5c: - type of elements: double precision - number of elements: 730 - address of client space: 0x40194c00 - index for client space: 112771979 - total number of bytes: 6008 -heap block 'for txs scratch', handle 5, address 0x40193d24: - type of elements: double precision - number of elements: 443 - address of client space: 0x40193d80 - index for client space: 112771515 - total number of bytes: 3640 -heap block 'txs-pnl mapping1', handle 1, address 0x401933d4: - type of elements: double precision - number of elements: 276 - address of client space: 0x40193480 - index for client space: 112771227 - total number of bytes: 2384 -heap block 'texas basis/nuc', handle 0, address 0x40191c5c: - type of elements: double precision - number of elements: 730 - address of client space: 0x40191d00 - index for client space: 112770475 - total number of bytes: 6008 -heap block 'for txs scratch', handle 55, address 0x40190e24: - type of elements: double precision - number of elements: 443 - address of client space: 0x40190e80 - index for client space: 112770011 - total number of bytes: 3640 -heap block 'txs-pnl mapping1', handle 53, address 0x401904d4: - 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ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.1" (2002), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - R. J. Harrison, J. A. Nichols, T. P. Straatsma, M. Dupuis, - E. J. Bylaska, G. I. Fann, T. L. Windus, E. Apra, W. de Jong, - S. Hirata, M. T. Hackler, J. Anchell, D. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, - H. Fruchtl, E. Glendening, M. Gutowski, K. Hirao, A. Hess, - J. Jaffe, B. Johnson, J. Ju, R. Kendall, R. Kobayashi, R. Kutteh, - Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, - J. Nieplocha, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, - G. Thomas, J. van Lenthe, K. Wolinski, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.1" (2002), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - - Total times cpu: 178.3s wall: 188.4s + Total times cpu: 7.8s wall: 8.9s diff --git a/QA/tests/ethanol/ethanol.top b/QA/tests/ethanol/ethanol.top index 2bf91fa342..85d453003b 100644 --- a/QA/tests/ethanol/ethanol.top +++ b/QA/tests/ethanol/ethanol.top @@ -1,7 +1,7 @@ NWChem topology file for ethanol_test Generated by the NWChem prepare module - 4.60000012/17/04 08:10:24 amber d3j191 + 4.60000010/26/10 10:35:48 amber 3 7 15 @@ -273,41 +273,41 @@ etl H 1 1 1 1 1 5 15 15 6 36 0 1 1.893680 4.60240E+02 1.893680 4.60240E+02 2 1 5 6 0 1 - 3 0.000000 6.04356E-01 - 3 0.000000 6.04356E-01 - 3 0.000000 6.04356E-01 + 3 0.000000 6.50844E-01 + 3 0.000000 6.50844E-01 + 3 0.000000 6.50844E-01 2 1 5 7 0 2 - 3 0.000000 6.04356E-01 - 3 0.000000 6.04356E-01 - 3 0.000000 6.04356E-01 + 3 0.000000 6.50844E-01 + 3 0.000000 6.50844E-01 + 3 0.000000 6.50844E-01 2 1 5 8 0 3 - 3 0.000000 6.04356E-01 - 3 0.000000 6.04356E-01 - 3 0.000000 6.04356E-01 + 1 0.000000 1.04600E+00 + 1 0.000000 1.04600E+00 + 1 0.000000 1.04600E+00 3 1 5 6 0 4 - 3 0.000000 6.04356E-01 - 3 0.000000 6.04356E-01 - 3 0.000000 6.04356E-01 + 3 0.000000 6.50844E-01 + 3 0.000000 6.50844E-01 + 3 0.000000 6.50844E-01 3 1 5 7 0 5 - 3 0.000000 6.04356E-01 - 3 0.000000 6.04356E-01 - 3 0.000000 6.04356E-01 + 3 0.000000 6.50844E-01 + 3 0.000000 6.50844E-01 + 3 0.000000 6.50844E-01 3 1 5 8 0 6 - 3 0.000000 6.04356E-01 - 3 0.000000 6.04356E-01 - 3 0.000000 6.04356E-01 + 1 0.000000 1.04600E+00 + 1 0.000000 1.04600E+00 + 1 0.000000 1.04600E+00 4 1 5 6 0 7 - 3 0.000000 6.04356E-01 - 3 0.000000 6.04356E-01 - 3 0.000000 6.04356E-01 + 3 0.000000 6.50844E-01 + 3 0.000000 6.50844E-01 + 3 0.000000 6.50844E-01 4 1 5 7 0 8 - 3 0.000000 6.04356E-01 - 3 0.000000 6.04356E-01 - 3 0.000000 6.04356E-01 + 3 0.000000 6.50844E-01 + 3 0.000000 6.50844E-01 + 3 0.000000 6.50844E-01 4 1 5 8 0 9 - 3 0.000000 6.04356E-01 - 3 0.000000 6.04356E-01 - 3 0.000000 6.04356E-01 + 1 0.000000 1.04600E+00 + 1 0.000000 1.04600E+00 + 1 0.000000 1.04600E+00 1 5 8 9 0 10 -3 0.000000 6.69440E-01 -3 0.000000 6.69440E-01 diff --git a/QA/tests/ethanol/ethanol_md.nw b/QA/tests/ethanol/ethanol_md.nw index 1857148fa1..debebd0556 100644 --- a/QA/tests/ethanol/ethanol_md.nw +++ b/QA/tests/ethanol/ethanol_md.nw @@ -1,3 +1,4 @@ +echo memory noverify heap 1 mb stack 32 mb global 8 mb start ethanol_md diff --git a/QA/tests/ethanol/ethanol_md.out b/QA/tests/ethanol/ethanol_md.out index fabaae5226..21f3574a7a 100644 --- a/QA/tests/ethanol/ethanol_md.out +++ b/QA/tests/ethanol/ethanol_md.out @@ -1,4 +1,44 @@ argument 1 = ethanol_md.nw + + + +============================== echo of input deck ============================== +echo +memory noverify heap 1 mb stack 32 mb global 8 mb + +start ethanol_md + +prepare + system ethanol_test + free + modify segment 1 final self + new_top new_seq +end + +task prepare + +md + print out6 + system ethanol_md + step 0.001 equil 0 data 100 + cutoff 1.2 + leapfrog + isotherm 298.16 trelax 0.1 0.1 + isobar 1.025e5 trelax 0.4 compress 4.53e-10 + print step 10 stat 100 extra topol + update pairs 1 center 1 long 1 rdf 0 + record rest 0 + record prop 0 sync 0 + record coord 0 scoor 0 + record veloc 0 svelo 0 + load pairs + test 10 #This is for testing only, not for general users. +end + +task md dynamics +================================================================================ + + @@ -37,15 +77,15 @@ --------------- hostname = arcen - program = /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/bin/LINUX64/nwchem - date = Fri Aug 27 10:09:38 2010 + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:19:39 2010 - compiled = Thu_Aug_26_21:55:56_2010 - source = /home/d3y133/nwchem-releases/nwchem-6.0-gfortran - nwchem branch = 6.0 + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev + nwchem branch = Development input = ethanol_md.nw prefix = ethanol_md. - data base = ./ethanol_md.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ethanol_md.db status = startup nproc = 4 time left = -1s @@ -66,8 +106,8 @@ Directory information --------------------- - 0 permanent = . - 0 scratch = . + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir @@ -84,30 +124,64 @@ Directories used for fragment and segment files - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/ - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/ - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/ + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/ + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/ ./ Parameter files used to resolve force field parameters - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/amber.par - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/amber.par - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/amber.par + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par ./amber.par Deleted existing topology ethanol.top PDB geometry ethanol.pdb + + Creating fragment for residue etl + + Atom type definitions /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par + Atom type definitions /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par + Bond charge definitions /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par + Bond charge definitions /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par + + Fragment etl + + num name type link cntr grp pgrp charge polarizab + + 1 C1 CT 0 0 0 1 1 -0.150000 0.000000 + 2 2H1 HC 0 0 0 1 1 0.050000 0.000000 + 3 3H1 HC 0 0 0 1 1 0.050000 0.000000 + 4 4H1 HC 0 0 0 1 1 0.050000 0.000000 + 5 C2 CT 0 0 0 1 1 0.200000 0.000000 + 6 2H2 H1 0 0 0 1 1 0.050000 0.000000 + 7 3H2 H1 0 0 0 1 1 0.050000 0.000000 + 8 O OH 0 0 0 1 1 -0.490000 0.000000 + 9 H HO 0 0 0 1 1 0.190000 0.000000 + ------------ + total charge 0.000000 + + Connectivity + + 1- 2 + 1- 3 + 1- 4 + 1- 5 + 5- 6 + 5- 7 + 5- 8 + 8- 9 + + Created fragment ./etl.frg + Created segment ./etl.sgm Created sequence ./ethanol.seq modify segment 1 set 3 self - Parameter file /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/amber.par - Parameter file /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/amber.par - Parameter file /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/amber.par + Parameter file /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par + Parameter file /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par Total charge 0.000000 0.000000 0.000000 @@ -131,9 +205,9 @@ - MOLECULAR DYNAMICS 08/27/10 10:09:38 + MOLECULAR DYNAMICS 10/25/10 15:19:39 - Title NWChem:MD input 08/27/10 10:09:38 + Title NWChem:MD input 10/25/10 15:19:39 @@ -212,7 +286,7 @@ Generated by the NWChem prepare module Version 4.600000 - Date 08/27/10 10:09:38 + Date 10/25/10 15:19:39 Force field amber RESTART FILE INFORMATION @@ -384,21 +458,19 @@ Charge - 1 -0.180000 -0.180000 -0.180000 - 2 0.060000 0.060000 0.060000 - 3 -0.032000 -0.032000 -0.032000 - 4 0.148500 0.148500 0.148500 - 5 -0.700000 -0.700000 -0.700000 - 6 0.435000 0.435000 0.435000 - 7 -0.847600 -0.847600 -0.847600 - 8 0.423800 0.423800 0.423800 - 9 0.000000 0.000000 0.000000 - 10 -0.180000 -0.180000 0.000000 - 11 0.060000 0.060000 0.000000 - 12 -0.032000 -0.032000 0.000000 - 13 0.148500 0.148500 0.000000 - 14 -0.700000 -0.700000 0.000000 - 15 0.435000 0.435000 0.000000 + 1 -0.150000 -0.150000 -0.150000 + 2 0.050000 0.050000 0.050000 + 3 0.200000 0.200000 0.200000 + 4 -0.490000 -0.490000 -0.490000 + 5 0.190000 0.190000 0.190000 + 6 -0.847600 -0.847600 -0.847600 + 7 0.423800 0.423800 0.423800 + 8 0.000000 0.000000 0.000000 + 9 -0.150000 -0.150000 0.000000 + 10 0.050000 0.050000 0.000000 + 11 0.200000 0.200000 0.000000 + 12 -0.490000 -0.490000 0.000000 + 13 0.190000 0.190000 0.000000 Polarization @@ -416,8 +488,6 @@ 11 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 - 14 0.000000 0.000000 0.000000 - 15 0.000000 0.000000 0.000000 SOLUTE @@ -456,7 +526,7 @@ Dimension workarrays solvent 465 solute 19 - MOLECULAR DYNAMICS TIME STEP INFORMATION 08/27/10 10:09:38 + MOLECULAR DYNAMICS TIME STEP INFORMATION 10/25/10 15:19:39 Time Temp Pres Volume Tscalw Tscals Pscal U(ele) U(vdW) U(pot) U(kin) U(tot) ps K Pa nm**3 kJ/mol kJ/mol kJ/mol kJ/mol kJ/mol @@ -464,121 +534,121 @@ U(bnd) U(ang) U(dih) U(imp) Ui(ele) Ui(vdW) Uw(ele) Uw(vdW) U(kin) U(pot) U(tot) kJ/mol kJ/mol kJ/mol kJ/mol kJ/mol kJ/mol kJ/mol kJ/mol kJ/mol kJ/mol kJ/mol - 0.01000 301.09 8.40E+07 8.037 1.0000 1.0034 1.0001-1.3356E+04 2.4897E+03-1.0841E+04 1.9864E+03-8.8544E+03 - solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.14 9.56 7.55 0.00 -41.36 - solute 1 0.13 13.08 0.00 12.19 29.43 0.00 -106.16 -6.26 0.00 -57.59 -57.59 - 0.02000 312.01 7.30E+07 8.043 0.9997 1.0018 1.0001-1.3443E+04 2.5137E+03-1.0911E+04 2.0585E+03-8.8524E+03 - solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.55 9.65 7.81 0.00 -41.69 - solute 1 1.32 5.48 0.00 11.59 29.50 0.00 -87.16 -4.85 0.00 -44.12 -44.12 - 0.03000 298.89 9.09E+07 8.051 1.0000 1.0020 1.0001-1.3367E+04 2.5170E+03-1.0826E+04 1.9719E+03-8.8542E+03 - solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.28 9.65 7.48 0.00 -41.41 - solute 1 0.02 13.62 0.00 10.66 29.19 0.00 -77.29 -5.35 0.00 -29.15 -29.15 - 0.04000 301.19 5.83E+07 8.058 0.9999 1.0009 1.0001-1.3344E+04 2.4799E+03-1.0840E+04 1.9871E+03-8.8531E+03 - solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.18 9.53 7.53 0.00 -41.43 - solute 1 2.73 11.34 0.00 10.36 29.75 0.00 -81.34 -9.81 0.00 -36.97 -36.97 - 0.05000 299.16 6.02E+07 8.063 1.0000 1.0002 1.0001-1.3336E+04 2.4753E+03-1.0837E+04 1.9737E+03-8.8629E+03 - solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.10 9.52 7.47 0.00 -41.36 - solute 1 2.41 10.88 0.00 11.30 30.11 0.00 -93.00 -12.28 0.00 -50.58 -50.58 - 0.06000 297.18 5.86E+07 8.068 1.0000 1.0000 1.0001-1.3307E+04 2.4604E+03-1.0825E+04 1.9606E+03-8.8640E+03 - solvent 0.00 0.00 0.00 0.00 5.22 0.00 -55.99 9.46 7.42 0.00 -41.31 - solute 1 0.41 10.54 0.00 11.32 30.84 0.00 -94.38 -12.38 0.00 -53.66 -53.66 - 0.07000 309.33 2.31E+07 8.072 0.9999 0.9999 1.0000-1.3354E+04 2.4291E+03-1.0902E+04 2.0408E+03-8.8617E+03 - solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.14 9.33 7.72 0.00 -41.58 - solute 1 1.35 11.25 0.00 10.11 29.93 0.00 -99.66 -8.94 0.00 -55.96 -55.96 - 0.08000 321.36 2.09E+07 8.073 0.9996 0.9996 1.0000-1.3472E+04 2.4575E+03-1.1001E+04 2.1201E+03-8.8805E+03 - solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.62 9.44 8.02 0.00 -41.97 - solute 1 0.06 4.87 0.00 9.20 30.48 0.00 -94.90 -7.72 0.00 -58.00 -58.00 - 0.09000 302.97 8.05E+07 8.079 0.9999 0.9995 1.0001-1.3401E+04 2.4985E+03-1.0888E+04 1.9988E+03-8.8894E+03 - solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.37 9.61 7.54 0.00 -41.55 - solute 1 0.48 6.96 0.00 6.59 29.93 0.00 -87.31 -10.33 0.00 -53.68 -53.68 - 0.10000 312.20 7.78E+07 8.086 0.9998 0.9991 1.0001-1.3484E+04 2.5238E+03-1.0946E+04 2.0597E+03-8.8862E+03 - solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.67 9.72 7.77 0.00 -41.73 - solute 1 0.97 7.67 0.00 5.61 30.09 0.00 -93.02 -12.86 0.00 -61.54 -61.54 + 0.01000 300.75 9.39E+07 8.037 1.0000 1.0030 1.0001-1.3361E+04 2.4881E+03-1.0850E+04 1.9842E+03-8.8656E+03 + solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.13 9.55 7.54 0.00 -41.35 + solute 1 0.21 10.48 0.00 12.60 10.77 0.00 -62.10 -6.94 0.00 -34.98 -34.98 + 0.02000 311.13 8.11E+07 8.045 0.9998 1.0026 1.0001-1.3456E+04 2.5107E+03-1.0923E+04 2.0527E+03-8.8707E+03 + solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.55 9.64 7.79 0.00 -41.69 + solute 1 1.29 7.65 0.00 12.69 10.89 0.00 -45.68 -6.74 0.00 -19.90 -19.90 + 0.03000 298.14 9.72E+07 8.053 1.0000 1.0019 1.0001-1.3375E+04 2.5124E+03-1.0840E+04 1.9669E+03-8.8729E+03 + solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.29 9.65 7.46 0.00 -41.42 + solute 1 0.00 10.39 0.00 11.84 10.79 0.00 -30.96 -8.87 0.00 -6.81 -6.81 + 0.04000 300.60 6.22E+07 8.060 0.9999 1.0011 1.0001-1.3355E+04 2.4739E+03-1.0855E+04 1.9832E+03-8.8723E+03 + solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.22 9.53 7.51 0.00 -41.47 + solute 1 2.52 12.59 0.00 10.26 10.87 0.00 -31.44 -14.91 0.00 -10.11 -10.11 + 0.05000 298.26 6.68E+07 8.066 1.0000 1.0003 1.0001-1.3333E+04 2.4702E+03-1.0840E+04 1.9678E+03-8.8719E+03 + solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.12 9.53 7.45 0.00 -41.37 + solute 1 3.71 9.86 0.00 9.78 10.84 0.00 -35.58 -20.05 0.00 -21.44 -21.44 + 0.06000 297.91 6.20E+07 8.072 1.0000 1.0000 1.0001-1.3320E+04 2.4555E+03-1.0844E+04 1.9655E+03-8.8781E+03 + solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.06 9.48 7.44 0.00 -41.35 + solute 1 0.38 10.90 0.00 9.35 10.96 0.00 -37.66 -23.02 0.00 -29.08 -29.08 + 0.07000 307.78 2.43E+07 8.076 0.9999 0.9998 1.0000-1.3344E+04 2.4180E+03-1.0906E+04 2.0306E+03-8.8756E+03 + solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.17 9.35 7.68 0.00 -41.60 + solute 1 1.64 9.51 0.00 8.45 10.67 0.00 -33.36 -24.13 0.00 -27.21 -27.21 + 0.08000 320.19 1.97E+07 8.077 0.9996 0.9994 1.0000-1.3462E+04 2.4402E+03-1.1008E+04 2.1124E+03-8.8958E+03 + solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.62 9.44 7.98 0.00 -41.96 + solute 1 0.21 5.07 0.00 8.70 10.80 0.00 -35.19 -24.37 0.00 -34.77 -34.77 + 0.09000 302.33 7.67E+07 8.082 0.9999 1.0000 1.0001-1.3392E+04 2.4814E+03-1.0894E+04 1.9946E+03-8.8990E+03 + solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.36 9.60 7.54 0.00 -41.54 + solute 1 0.46 8.86 0.00 7.35 10.85 0.00 -32.08 -24.54 0.00 -29.10 -29.10 + 0.10000 308.67 8.02E+07 8.090 0.9999 0.9995 1.0001-1.3456E+04 2.5079E+03-1.0935E+04 2.0365E+03-8.8982E+03 + solvent 0.00 0.00 0.00 0.00 5.22 0.00 -56.60 9.70 7.68 0.00 -41.68 + solute 1 0.08 6.79 0.00 6.66 10.86 0.00 -32.94 -24.80 0.00 -33.34 -33.34 - MOLECULAR DYNAMICS STATISTICAL INFORMATION 08/27/10 10:09:39 + MOLECULAR DYNAMICS STATISTICAL INFORMATION 10/25/10 15:19:40 Statistics over last 100 steps Statistics over last 100 steps Average RMS fluct Drift/ps Average RMS fluct Drift/ps Step 5.05000E+01 2.88661E+01 1.00000E+03 5.05000E+01 2.88661E+01 1.00000E+03 Time 5.05000E-02 2.88661E-02 1.00000E+00 5.05000E-02 2.88661E-02 1.00000E+00 ps - Number solvent-solvent interactions SR 2.69237E+04 5.71364E+01 -1.92810E+03 2.69237E+04 5.71364E+01 -1.92810E+03 - Number solvent-solute interactions SR 2.37210E+02 5.15655E-01 1.13351E+01 2.37210E+02 5.15655E-01 1.13351E+01 + Number solvent-solvent interactions SR 2.69195E+04 5.79204E+01 -1.94683E+03 2.69195E+04 5.79204E+01 -1.94683E+03 + Number solvent-solute interactions SR 2.37060E+02 4.65188E-01 9.61296E+00 2.37060E+02 4.65188E-01 9.61296E+00 Number solute-solute interactions SR 3.00000E+00 0.00000E+00 2.13184E-14 3.00000E+00 0.00000E+00 2.13184E-14 Number of solvent SHAKE iterations 2.30000E+01 0.00000E+00 5.11642E-13 2.30000E+01 0.00000E+00 5.11642E-13 - Number of solute SHAKE iterations 3.06000E+00 2.37487E-01 2.23222E+00 3.06000E+00 2.37487E-01 2.23222E+00 - Volume 8.06038E+00 1.56141E-02 5.33988E-01 8.06038E+00 1.56141E-02 5.33988E-01 nm**3 - Mass density 9.78185E+02 1.89624E+00 -6.48347E+01 9.78185E+02 1.89624E+00 -6.48347E+01 kg/m**3 - Pressure 6.41438E+07 2.48224E+07 -4.11716E+08 6.41438E+07 2.48224E+07 -4.11716E+08 Pa - Pressure scaling 1.00007E+00 2.81113E-05 -4.66268E-04 1.00007E+00 2.81113E-05 -4.66268E-04 - Temperature 3.04866E+02 7.38141E+00 8.75308E+01 3.04866E+02 7.38141E+00 8.75308E+01 K - Temperature solvent 3.05312E+02 7.45261E+00 6.95837E+01 3.05312E+02 7.45261E+00 6.95837E+01 K - Temperature solute 2.71585E+02 5.31428E+01 1.42587E+03 2.71585E+02 5.31428E+01 1.42587E+03 K - Temperature scaling solvent 9.99887E-01 1.16014E-04 -1.03498E-03 9.99887E-01 1.16014E-04 -1.03498E-03 - Temperature scaling solute 1.00075E+00 1.30925E-03 -3.34932E-02 1.00075E+00 1.30925E-03 -3.34932E-02 - Energy electrostatic -1.33801E+04 5.28778E+01 -5.45075E+02 -1.33801E+04 5.28778E+01 -5.45075E+02 kJ/mol - Energy van der Waals 2.48366E+03 2.75813E+01 -3.38450E+02 2.48366E+03 2.75813E+01 -3.38450E+02 kJ/mol - Energy potential -1.08757E+04 5.36403E+01 -9.56065E+02 -1.08757E+04 5.36403E+01 -9.56065E+02 kJ/mol - Energy kinetic 2.01135E+03 4.86988E+01 5.77483E+02 2.01135E+03 4.86988E+01 5.77483E+02 kJ/mol - Energy total -8.86438E+03 1.22857E+01 -3.78582E+02 -8.86438E+03 1.22857E+01 -3.78582E+02 kJ/mol + Number of solute SHAKE iterations 3.12000E+00 3.24962E-01 5.08851E+00 3.12000E+00 3.24962E-01 5.08851E+00 + Volume 8.06321E+00 1.66978E-02 5.69627E-01 8.06321E+00 1.66978E-02 5.69627E-01 nm**3 + Mass density 9.77841E+02 2.02675E+00 -6.91207E+01 9.77841E+02 2.02675E+00 -6.91207E+01 kg/m**3 + Pressure 6.81265E+07 2.70473E+07 -5.42893E+08 6.81265E+07 2.70473E+07 -5.42893E+08 Pa + Pressure scaling 1.00008E+00 3.06311E-05 -6.14827E-04 1.00008E+00 3.06311E-05 -6.14827E-04 + Temperature 3.04009E+02 6.89061E+00 7.31368E+01 3.04009E+02 6.89061E+00 7.31368E+01 K + Temperature solvent 3.04543E+02 6.97613E+00 5.59540E+01 3.04543E+02 6.97613E+00 5.59540E+01 K + Temperature solute 2.64233E+02 5.34904E+01 1.35448E+03 2.64233E+02 5.34904E+01 1.35448E+03 K + Temperature scaling solvent 9.99898E-01 1.09420E-04 -8.44687E-04 9.99898E-01 1.09420E-04 -8.44687E-04 + Temperature scaling solute 1.00094E+00 1.44293E-03 -3.50198E-02 1.00094E+00 1.44293E-03 -3.50198E-02 + Energy electrostatic -1.33811E+04 4.82267E+01 -2.17656E+02 -1.33811E+04 4.82267E+01 -2.17656E+02 kJ/mol + Energy van der Waals 2.47572E+03 2.95734E+01 -5.23471E+02 2.47572E+03 2.95734E+01 -5.23471E+02 kJ/mol + Energy potential -1.08849E+04 5.03911E+01 -8.09972E+02 -1.08849E+04 5.03911E+01 -8.09972E+02 kJ/mol + Energy kinetic 2.00570E+03 4.54607E+01 4.82519E+02 2.00570E+03 4.54607E+01 4.82519E+02 kJ/mol + Energy total -8.87919E+03 1.09249E+01 -3.27453E+02 -8.87919E+03 1.09249E+01 -3.27453E+02 kJ/mol Energy solvent intra electrostatic 1.36242E+03 0.00000E+00 7.64052E-11 1.36242E+03 0.00000E+00 7.64052E-11 kJ/mol Energy solvent intra van der Waals 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 kJ/mol - Energy solvent inter electrostatic -1.46890E+04 5.50719E+01 -5.28984E+02 -1.46890E+04 5.50719E+01 -5.28984E+02 kJ/mol - Energy solvent inter van der Waals 2.49033E+03 2.69795E+01 -2.74510E+02 2.49033E+03 2.69795E+01 -2.74510E+02 kJ/mol + Energy solvent inter electrostatic -1.46913E+04 4.93020E+01 -4.72757E+02 -1.46913E+04 4.93020E+01 -4.72757E+02 kJ/mol + Energy solvent inter van der Waals 2.49054E+03 2.49995E+01 -2.70464E+02 2.49054E+03 2.49995E+01 -2.70464E+02 kJ/mol Energy solvent bonds 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 kJ/mol Energy solvent Urey-Bradley 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 kJ/mol Energy solvent proper dihedrals 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 kJ/mol Energy solvent improper dihedrals 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 kJ/mol Energy solvent polarization 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 kJ/mol Energy solvent kinetic 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 kJ/mol - Synchronization time 6.40910E-03 1.63162E-03 -2.15234E-03 6.40910E-03 1.63162E-03 -2.15234E-03 s - Efficiency load balancing 7.76247E-01 3.98014E-02 8.23766E-03 7.76247E-01 3.98014E-02 8.23766E-03 - Time per step 6.89009E-03 4.38432E-04 -1.35694E-03 6.89009E-03 4.38432E-04 -1.35694E-03 s - Virial tensor element (1,1) 7.59592E+01 1.19681E+02 6.09003E+02 7.59592E+01 1.19681E+02 6.09003E+02 kJ/mol - Virial tensor element (1,2) -8.61400E+01 2.09889E+02 2.48451E+02 -8.61400E+01 2.09889E+02 2.48451E+02 kJ/mol - Virial tensor element (1,3) -3.05814E+02 3.03392E+02 4.69900E+02 -3.05814E+02 3.03392E+02 4.69900E+02 kJ/mol - Virial tensor element (2,1) -6.73496E+01 2.86661E+02 -9.77612E+02 -6.73496E+01 2.86661E+02 -9.77612E+02 kJ/mol - Virial tensor element (2,2) 7.12902E+02 1.77725E+02 2.46665E+03 7.12902E+02 1.77725E+02 2.46665E+03 kJ/mol - Virial tensor element (2,3) -1.22102E+02 3.78452E+02 -2.53900E+03 -1.22102E+02 3.78452E+02 -2.53900E+03 kJ/mol - Virial tensor element (3,1) -2.52098E+02 2.62137E+02 -2.59790E+03 -2.52098E+02 2.62137E+02 -2.59790E+03 kJ/mol - Virial tensor element (3,2) -1.02052E+02 3.50758E+02 -5.46052E+03 -1.02052E+02 3.50758E+02 -5.46052E+03 kJ/mol - Virial tensor element (3,3) 2.74462E+02 3.15764E+02 4.12050E+03 2.74462E+02 3.15764E+02 4.12050E+03 kJ/mol - Pressure tensor element (1,1) 3.82477E+07 7.25795E+06 -6.59338E+07 3.82477E+07 7.25795E+06 -6.59338E+07 Pa - Pressure tensor element (1,2) 6.19933E+06 1.43118E+07 -4.66618E+07 6.19933E+06 1.43118E+07 -4.66618E+07 Pa - Pressure tensor element (1,3) 1.72207E+07 2.03883E+07 -4.85928E+07 1.72207E+07 2.03883E+07 -4.85928E+07 Pa - Pressure tensor element (2,1) 4.90309E+06 1.94269E+07 3.79895E+07 4.90309E+06 1.94269E+07 3.79895E+07 Pa - Pressure tensor element (2,2) -2.11791E+06 1.09911E+07 -9.98273E+07 -2.11791E+06 1.09911E+07 -9.98273E+07 Pa - Pressure tensor element (2,3) 8.15176E+06 2.54479E+07 2.06913E+08 8.15176E+06 2.54479E+07 2.06913E+08 Pa - Pressure tensor element (3,1) 1.35167E+07 1.72146E+07 1.62777E+08 1.35167E+07 1.72146E+07 1.62777E+08 Pa - Pressure tensor element (3,2) 6.76161E+06 2.36436E+07 4.07912E+08 6.76161E+06 2.36436E+07 4.07912E+08 Pa - Pressure tensor element (3,3) 2.80140E+07 2.03156E+07 -2.45955E+08 2.80140E+07 2.03156E+07 -2.45955E+08 Pa - Kinetic energy element (1,1) 3.16415E+02 1.34308E+01 -1.57704E+02 3.16415E+02 1.34308E+01 -1.57704E+02 kJ/mol - Kinetic energy element (1,2) 2.06832E+00 9.49731E+00 -2.16439E+02 2.06832E+00 9.49731E+00 -2.16439E+02 kJ/mol - Kinetic energy element (1,3) -2.75555E+01 8.09428E+00 -1.10561E+02 -2.75555E+01 8.09428E+00 -1.10561E+02 kJ/mol - Kinetic energy element (2,1) 2.06832E+00 9.49731E+00 -2.16439E+02 2.06832E+00 9.49731E+00 -2.16439E+02 kJ/mol - Kinetic energy element (2,2) 3.40985E+02 2.56485E+01 5.08389E+02 3.40985E+02 2.56485E+01 5.08389E+02 kJ/mol - Kinetic energy element (2,3) -1.66026E+00 1.33611E+01 2.47482E+02 -1.66026E+00 1.33611E+01 2.47482E+02 kJ/mol - Kinetic energy element (3,1) -2.75555E+01 8.09428E+00 -1.10561E+02 -2.75555E+01 8.09428E+00 -1.10561E+02 kJ/mol - Kinetic energy element (3,2) -1.66026E+00 1.33611E+01 2.47482E+02 -1.66026E+00 1.33611E+01 2.47482E+02 kJ/mol - Kinetic energy element (3,3) 3.41074E+02 1.41298E+01 2.86744E+02 3.41074E+02 1.41298E+01 2.86744E+02 kJ/mol - Box x-dimension 2.00502E+00 1.29498E-03 4.42836E-02 2.00502E+00 1.29498E-03 4.42836E-02 nm - Box y-dimension 2.00502E+00 1.29498E-03 4.42836E-02 2.00502E+00 1.29498E-03 4.42836E-02 nm - Box z-dimension 2.00502E+00 1.29498E-03 4.42836E-02 2.00502E+00 1.29498E-03 4.42836E-02 nm - Energy solute 1 intra-electrostatic 2.98898E+01 4.66210E-01 9.96901E+00 2.98898E+01 4.66210E-01 9.96901E+00 kJ/mol + Synchronization time 6.48592E-03 1.76428E-03 -2.19058E-03 6.48592E-03 1.76428E-03 -2.19058E-03 s + Efficiency load balancing 7.75551E-01 4.32780E-02 1.93410E-02 7.75551E-01 4.32780E-02 1.93410E-02 + Time per step 6.93698E-03 4.82093E-04 -1.28436E-03 6.93698E-03 4.82093E-04 -1.28436E-03 s + Virial tensor element (1,1) 5.80121E+01 1.12905E+02 6.69772E+02 5.80121E+01 1.12905E+02 6.69772E+02 kJ/mol + Virial tensor element (1,2) -8.70061E+01 2.21149E+02 4.84411E+02 -8.70061E+01 2.21149E+02 4.84411E+02 kJ/mol + Virial tensor element (1,3) -2.47990E+02 2.98406E+02 1.24746E+03 -2.47990E+02 2.98406E+02 1.24746E+03 kJ/mol + Virial tensor element (2,1) -7.23239E+01 2.88246E+02 -8.82206E+02 -7.23239E+01 2.88246E+02 -8.82206E+02 kJ/mol + Virial tensor element (2,2) 6.87003E+02 1.86520E+02 3.48322E+03 6.87003E+02 1.86520E+02 3.48322E+03 kJ/mol + Virial tensor element (2,3) -9.89426E+01 3.56612E+02 -2.39893E+03 -9.89426E+01 3.56612E+02 -2.39893E+03 kJ/mol + Virial tensor element (3,1) -1.91701E+02 2.69410E+02 -1.64520E+03 -1.91701E+02 2.69410E+02 -1.64520E+03 kJ/mol + Virial tensor element (3,2) -8.38554E+01 3.48341E+02 -6.02837E+03 -8.38554E+01 3.48341E+02 -6.02837E+03 kJ/mol + Virial tensor element (3,3) 2.53363E+02 3.18478E+02 4.83625E+03 2.53363E+02 3.18478E+02 4.83625E+03 kJ/mol + Pressure tensor element (1,1) 3.95805E+07 7.10735E+06 -7.32122E+07 3.95805E+07 7.10735E+06 -7.32122E+07 Pa + Pressure tensor element (1,2) 6.09699E+06 1.51070E+07 -6.89540E+07 6.09699E+06 1.51070E+07 -6.89540E+07 Pa + Pressure tensor element (1,3) 1.32601E+07 2.01242E+07 -1.00702E+08 1.32601E+07 2.01242E+07 -1.00702E+08 Pa + Pressure tensor element (2,1) 5.08262E+06 1.94738E+07 2.52563E+07 5.08262E+06 1.94738E+07 2.52563E+07 Pa + Pressure tensor element (2,2) -6.32166E+05 1.13082E+07 -1.68561E+08 -6.32166E+05 1.13082E+07 -1.68561E+08 Pa + Pressure tensor element (2,3) 6.63245E+06 2.38648E+07 1.94797E+08 6.63245E+06 2.38648E+07 1.94797E+08 Pa + Pressure tensor element (3,1) 9.38003E+06 1.78421E+07 9.86557E+07 9.38003E+06 1.78421E+07 9.86557E+07 Pa + Pressure tensor element (3,2) 5.58010E+06 2.34733E+07 4.44376E+08 5.58010E+06 2.34733E+07 4.44376E+08 Pa + Pressure tensor element (3,3) 2.91781E+07 2.05074E+07 -3.01120E+08 2.91781E+07 2.05074E+07 -3.01120E+08 Pa + Kinetic energy element (1,1) 3.17239E+02 1.23182E+01 -1.78117E+02 3.17239E+02 1.23182E+01 -1.78117E+02 kJ/mol + Kinetic energy element (1,2) 9.01180E-01 1.01438E+01 -2.61408E+02 9.01180E-01 1.01438E+01 -2.61408E+02 kJ/mol + Kinetic energy element (1,3) -2.74672E+01 7.27889E+00 -1.02646E+02 -2.74672E+01 7.27889E+00 -1.02646E+02 kJ/mol + Kinetic energy element (2,1) 9.01180E-01 1.01438E+01 -2.61408E+02 9.01180E-01 1.01438E+01 -2.61408E+02 kJ/mol + Kinetic energy element (2,2) 3.38816E+02 2.63086E+01 5.16795E+02 3.38816E+02 2.63086E+01 5.16795E+02 kJ/mol + Kinetic energy element (2,3) -1.12814E+00 1.33201E+01 2.29337E+02 -1.12814E+00 1.33201E+01 2.29337E+02 kJ/mol + Kinetic energy element (3,1) -2.74672E+01 7.27889E+00 -1.02646E+02 -2.74672E+01 7.27889E+00 -1.02646E+02 kJ/mol + Kinetic energy element (3,2) -1.12814E+00 1.33201E+01 2.29337E+02 -1.12814E+00 1.33201E+01 2.29337E+02 kJ/mol + Kinetic energy element (3,3) 3.39041E+02 1.33922E+01 2.43776E+02 3.39041E+02 1.33922E+01 2.43776E+02 kJ/mol + Box x-dimension 2.00525E+00 1.38461E-03 4.72298E-02 2.00525E+00 1.38461E-03 4.72298E-02 nm + Box y-dimension 2.00525E+00 1.38461E-03 4.72298E-02 2.00525E+00 1.38461E-03 4.72298E-02 nm + Box z-dimension 2.00525E+00 1.38461E-03 4.72298E-02 2.00525E+00 1.38461E-03 4.72298E-02 nm + Energy solute 1 intra-electrostatic 1.08235E+01 7.86302E-02 8.42824E-02 1.08235E+01 7.86302E-02 8.42824E-02 kJ/mol Energy solute 1 intra-van der Waals 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 kJ/mol - Energy solute 1-solvent electrostatic-9.15935E+01 7.88660E+00 1.52922E+01 -9.15935E+01 7.88660E+00 1.52922E+01 kJ/mol - Energy solute 1-solvent van der Waals-8.75830E+00 2.74472E+00 -5.94684E+01 -8.75830E+00 2.74472E+00 -5.94684E+01 kJ/mol - Energy solute 1 bonds 9.08071E-01 8.91649E-01 -4.68778E+00 9.08071E-01 8.91649E-01 -4.68778E+00 kJ/mol - Energy solute 1 angles 9.56765E+00 2.72822E+00 -1.21413E+01 9.56765E+00 2.72822E+00 -1.21413E+01 kJ/mol + Energy solute 1-solvent electrostatic-3.90811E+01 1.04738E+01 2.58856E+02 -3.90811E+01 1.04738E+01 2.58856E+02 kJ/mol + Energy solute 1-solvent van der Waals-1.69785E+01 7.53472E+00 -2.45500E+02 -1.69785E+01 7.53472E+00 -2.45500E+02 kJ/mol + Energy solute 1 bonds 1.08739E+00 1.11397E+00 -3.07231E+00 1.08739E+00 1.11397E+00 -3.07231E+00 kJ/mol + Energy solute 1 angles 9.38554E+00 2.52197E+00 -4.84726E-01 9.38554E+00 2.52197E+00 -4.84726E-01 kJ/mol Energy solute 1 Urey-Bradley 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 kJ/mol - Energy solute 1 proper dihedrals 1.02036E+01 1.89734E+00 -5.57119E+01 1.02036E+01 1.89734E+00 -5.57119E+01 kJ/mol + Energy solute 1 proper dihedrals 1.00296E+01 1.93239E+00 -6.52872E+01 1.00296E+01 1.93239E+00 -6.52872E+01 kJ/mol Energy solute 1 improper dihedrals 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 kJ/mol - Energy solute 1 van der Waals 3rd 2.08617E+00 1.00609E+00 -4.47096E+00 2.08617E+00 1.00609E+00 -4.47096E+00 kJ/mol - Energy solute 1 electrostatic 3rd 8.19956E+00 2.01601E+00 -4.13520E+01 8.19956E+00 2.01601E+00 -4.13520E+01 kJ/mol + Energy solute 1 van der Waals 3rd 2.15916E+00 1.05207E+00 -7.50682E+00 2.15916E+00 1.05207E+00 -7.50682E+00 kJ/mol + Energy solute 1 electrostatic 3rd -2.39562E+01 5.94394E-01 -3.83975E+00 -2.39562E+01 5.94394E-01 -3.83975E+00 kJ/mol Energy solute 1 van der Waals nb 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 kJ/mol - Energy solute 1 electrostatic nb 2.98898E+01 4.66210E-01 9.96901E+00 2.98898E+01 4.66210E-01 9.96901E+00 kJ/mol - Energy solute 1 kinetic 2.37097E+01 4.63944E+00 1.24481E+02 2.37097E+01 4.63944E+00 1.24481E+02 kJ/mol - Energy solute 1 potential 1.06790E+01 5.69968E+00 -1.30483E+02 1.06790E+01 5.69968E+00 -1.30483E+02 kJ/mol + Energy solute 1 electrostatic nb 1.08235E+01 7.86302E-02 8.42824E-02 1.08235E+01 7.86302E-02 8.42824E-02 kJ/mol + Energy solute 1 kinetic 2.30679E+01 4.66978E+00 1.18248E+02 2.30679E+01 4.66978E+00 1.18248E+02 kJ/mol + Energy solute 1 potential -1.85008E+01 5.09448E+00 -7.34286E+01 -1.85008E+01 5.09448E+00 -7.34286E+01 kJ/mol TIMING ANALYSIS @@ -597,10 +667,10 @@ ------------------------------ create destroy get put acc scatter gather read&inc -calls: 7 7 1159 2406 700 0 0 0 +calls: 7 7 1162 2274 700 0 0 0 number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 5.27e+06 7.17e+06 4.55e+06 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 1.30e+06 5.61e+04 7.71e+05 0.00e+00 0.00e+00 0.00e+00 +bytes total: 5.27e+06 7.15e+06 4.55e+06 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 1.30e+06 5.62e+04 7.72e+05 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 184936 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks @@ -612,6 +682,6 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 22 90 current total bytes 0 0 - maximum total bytes 17298112 32494344 + maximum total bytes 17298208 32494344 maximum total K-bytes 17299 32495 maximum total M-bytes 18 33 diff --git a/QA/tests/ethanol/ethanol_md.tst b/QA/tests/ethanol/ethanol_md.tst index e07d51c110..3d92f2c320 100644 --- a/QA/tests/ethanol/ethanol_md.tst +++ b/QA/tests/ethanol/ethanol_md.tst @@ -1,60 +1,60 @@ Time = 0.001 -Temperature = 301.28 +Temperature = 301.25 Volume = 0.00 -Pressure = 1.05E+08 +Pressure = 1.15E+08 Energy = 0.000E+00 Time = 0.002 -Temperature = 300.08 +Temperature = 300.01 Volume = 8.03 -Pressure = 1.03E+08 -Energy = -8.858E+03 +Pressure = 1.14E+08 +Energy = -8.873E+03 Time = 0.003 -Temperature = 298.83 +Temperature = 298.74 Volume = 8.03 -Pressure = 1.02E+08 -Energy = -8.859E+03 +Pressure = 1.12E+08 +Energy = -8.874E+03 Time = 0.004 -Temperature = 297.73 +Temperature = 297.63 Volume = 8.03 -Pressure = 1.01E+08 -Energy = -8.856E+03 +Pressure = 1.11E+08 +Energy = -8.872E+03 Time = 0.005 -Temperature = 296.94 +Temperature = 296.86 Volume = 8.03 -Pressure = 9.93E+07 -Energy = -8.856E+03 +Pressure = 1.09E+08 +Energy = -8.872E+03 Time = 0.006 -Temperature = 296.64 +Temperature = 296.58 Volume = 8.03 -Pressure = 9.69E+07 -Energy = -8.856E+03 +Pressure = 1.06E+08 +Energy = -8.871E+03 Time = 0.007 -Temperature = 296.92 +Temperature = 296.85 Volume = 8.03 -Pressure = 9.44E+07 -Energy = -8.857E+03 +Pressure = 1.04E+08 +Energy = -8.871E+03 Time = 0.008 -Temperature = 297.80 +Temperature = 297.69 Volume = 8.03 -Pressure = 9.12E+07 -Energy = -8.856E+03 +Pressure = 1.01E+08 +Energy = -8.870E+03 Time = 0.009 -Temperature = 299.23 -Volume = 8.03 -Pressure = 8.79E+07 -Energy = -8.857E+03 +Temperature = 299.03 +Volume = 8.04 +Pressure = 9.75E+07 +Energy = -8.869E+03 Time = 0.010 -Temperature = 301.09 +Temperature = 300.75 Volume = 8.04 -Pressure = 8.40E+07 -Energy = -8.855E+03 +Pressure = 9.39E+07 +Energy = -8.868E+03 diff --git a/QA/tests/ethanol/ethanol_ti.nw b/QA/tests/ethanol/ethanol_ti.nw index 4c59db7c7a..8e3d50f264 100644 --- a/QA/tests/ethanol/ethanol_ti.nw +++ b/QA/tests/ethanol/ethanol_ti.nw @@ -1,3 +1,4 @@ +echo memory noverify heap 1 mb stack 32 mb global 8 mb start ethanol_ti diff --git a/QA/tests/ethanol/ethanol_ti.tst b/QA/tests/ethanol/ethanol_ti.tst index 068a88f286..f9bb539975 100644 --- a/QA/tests/ethanol/ethanol_ti.tst +++ b/QA/tests/ethanol/ethanol_ti.tst @@ -7,18 +7,18 @@ Energy = -8.957E+03 Iteration = 0 Energy = -8.961E+03 +Iteration = 0 +Energy = -8.955E+03 + +Iteration = 0 +Energy = -8.957E+03 + +Iteration = 0 +Energy = -8.957E+03 + Iteration = 0 Energy = -8.956E+03 -Iteration = 0 -Energy = -8.957E+03 - -Iteration = 0 -Energy = -8.957E+03 - -Iteration = 0 -Energy = -8.957E+03 - Iteration = 0 Energy = -8.959E+03 diff --git a/QA/tests/geom_zmatrix/geom_zmatrix.out b/QA/tests/geom_zmatrix/geom_zmatrix.out index 34ac068da2..5dfb9dea0e 100644 --- a/QA/tests/geom_zmatrix/geom_zmatrix.out +++ b/QA/tests/geom_zmatrix/geom_zmatrix.out @@ -33,7 +33,7 @@ task dft - Northwest Computational Chemistry Package (NWChem) 4.6 + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ @@ -41,79 +41,43 @@ task dft Pacific Northwest National Laboratory Richland, WA 99352 - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, - 1999, 2000, 2001, 2002, 2003, 2004 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = twix - program = /home/edo/nwchem-4.6/bin/LINUX/nwchem - date = Fri Sep 24 11:10:17 2004 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:21:22 2010 - compiled = Fri Sep 24 10:44:46 PDT 2004 - source = /home/edo/nwchem-4.6 - nwchem branch = 4.6 + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev + nwchem branch = Development input = geom_zmatrix.nw prefix = geom_zmatrix. - data base = ./geom_zmatrix.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/geom_zmatrix.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -121,19 +85,19 @@ task dft Memory information ------------------ - heap = 39321594 doubles = 300.0 Mbytes - stack = 13107187 doubles = 100.0 Mbytes - global = 52428804 doubles = 400.0 Mbytes (within heap+stack) - total = 52428781 doubles = 400.0 Mbytes - verify = yes - hardfail = no + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - 0 permanent = . - 0 scratch = . + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir @@ -243,6 +207,9 @@ task dft + library name resolved from: .nwchemrc + library file name is: + Summary of "ao basis" -> "" (cartesian) @@ -252,6 +219,7 @@ task dft * 6-31G* on all atoms + NWChem DFT Module ----------------- @@ -304,18 +272,19 @@ task dft Caching 1-el integrals - Time prior to 1st pass: 0.2 + Time after variat. SCF: 0.1 + Time prior to 1st pass: 0.1 - Total DFT energy = -151.654032043488 - One electron energy = -294.181087745043 - Coulomb energy = 117.948703109966 - Exchange-Corr. energy = -17.565237877556 - Nuclear repulsion energy = 42.143590469145 + Total DFT energy = -151.654032043400 + One electron energy = -294.181087745013 + Coulomb energy = 117.948703110035 + Exchange-Corr. energy = -17.565237877567 + Nuclear repulsion energy = 42.143590469145 - Numeric. integr. density = 20.000002064129 + Numeric. integr. density = 20.000002065346 - Total iterative time = 1.9s + Total iterative time = 0.2s @@ -326,41 +295,33 @@ task dft - - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.6" (2004), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. - - CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - T. P. Straatsma, E. Apra, T. L. Windus, E. J. Bylaska, W. de Jong, - S. Hirata, M. Valiev, M. T. Hackler, L. Pollack, R. J. Harrison, - M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, A. A. Auer, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, - G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.6" (2004), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - - Total times cpu: 2.2s wall: 2.7s + Total times cpu: 0.3s wall: 0.4s diff --git a/QA/tests/grad_ozone/grad_ozone.out b/QA/tests/grad_ozone/grad_ozone.out index 358a2c88c2..3f376b32db 100644 --- a/QA/tests/grad_ozone/grad_ozone.out +++ b/QA/tests/grad_ozone/grad_ozone.out @@ -1,5 +1,5 @@ argument 1 = grad_ozone.nw - + ============================== echo of input deck ============================== @@ -94,89 +94,53 @@ task mp2 gradient numerical - - - Northwest Computational Chemistry Package (NWChem) 4.6 + + + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, - 1999, 2000, 2001, 2002, 2003, 2004 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = altix1.emsl.pnl.gov - program = /home/edo/nwchem-4.6/bin/LINUX64/nwchem - date = Sat May 8 16:22:15 2004 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:34:46 2010 - compiled = Sat May 8 16:18:24 PDT 2004 - source = /home/edo/nwchem-4.6 - nwchem branch = 4.6 + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev + nwchem branch = Development input = grad_ozone.nw prefix = grad_ozone. - data base = ./grad_ozone.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.db status = startup - nproc = 12 + nproc = 4 time left = -1s @@ -184,40 +148,42 @@ task mp2 gradient numerical Memory information ------------------ - heap = 13107186 doubles = 100.0 Mbytes - stack = 13107199 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428785 doubles = 400.0 Mbytes - verify = yes - hardfail = no + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + Turning off AUTOSYM since SYMMETRY directive was detected! - - case s7: Ozone --- RHF SCF energy without symmetry - -------------------------------------------------- - + + library name resolved from: .nwchemrc + library file name is: + + case s7: Ozone --- RHF SCF energy without symmetry + -------------------------------------------------- NWChem SCF Module ----------------- - - + + case s7: Ozone --- RHF SCF energy without symmetry - - + + ao basis = "ao basis" functions = 45 @@ -227,47 +193,46 @@ task mp2 gradient numerical charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./grad_ozone.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 0.1s - Starting SCF solution at 0.2s + Forming initial guess at 0.0s + + + Starting SCF solution at 0.1s Final RHF results ------------------ - Total SCF energy = -224.261436390011 - One-electron energy = -452.039969252233 - Two-electron energy = 155.216941615285 + Total SCF energy = -224.261436389902 + One-electron energy = -452.039969252247 + Two-electron energy = 155.216941615408 Nuclear repulsion energy = 72.561591246938 - Time for solution = 0.4s + Time for solution = 0.1s - Task times cpu: 0.5s wall: 0.7s - - + Task times cpu: 0.2s wall: 0.3s + + NWChem Input Module ------------------- - - - case s1: Ozone --- RHF SCF energy with symmetry - ----------------------------------------------- - - NWChem SCF Module - ----------------- - - + + case s1: Ozone --- RHF SCF energy with symmetry - - + ----------------------------------------------- + NWChem SCF Module + ----------------- + + + case s1: Ozone --- RHF SCF energy with symmetry + + ao basis = "ao basis" functions = 45 @@ -276,48 +241,47 @@ task mp2 gradient numerical open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./grad_ozone.movecs - output vectors = ./grad_ozone.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 0.8s - Starting SCF solution at 0.8s + Forming initial guess at 0.3s + + + Starting SCF solution at 0.3s Final RHF results ------------------ - Total SCF energy = -224.261436419410 - One-electron energy = -452.039969252232 - Two-electron energy = 155.216941585884 + Total SCF energy = -224.261436419304 + One-electron energy = -452.039969252247 + Two-electron energy = 155.216941586005 Nuclear repulsion energy = 72.561591246938 - Time for solution = 0.3s + Time for solution = 0.0s - Task times cpu: 0.3s wall: 0.4s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - case s5: Ozone --- RHF SCF analytic gradients with symmetry - ----------------------------------------------------------- - + + + case s5: Ozone --- RHF SCF analytic gradients with symmetry + ----------------------------------------------------------- NWChem SCF Module ----------------- - - + + case s5: Ozone --- RHF SCF analytic gradients with symmetry - - + + ao basis = "ao basis" functions = 45 @@ -326,19 +290,19 @@ task mp2 gradient numerical open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./grad_ozone.movecs - output vectors = ./grad_ozone.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs use symmetry = T symmetry adapt = T - + The SCF is already converged - Total SCF energy = -224.261436419410 + Total SCF energy = -224.261436419304 NWChem Gradients Module ----------------------- - + RHF ENERGY GRADIENTS @@ -348,39 +312,38 @@ task mp2 gradient numerical 1 O 0.000000 0.000000 -0.769844 0.000000 0.000000 0.000077 2 O 0.000000 1.961067 0.384922 0.000000 0.000008 -0.000038 3 O 0.000000 -1.961067 0.384922 0.000000 -0.000008 -0.000038 - + Task times cpu: 0.1s wall: 0.1s - - + + NWChem Input Module ------------------- - - - case s6: Ozone --- RHF SCF numerical gradients with symmetry - ------------------------------------------------------------ - + + + case s6: Ozone --- RHF SCF numerical gradients with symmetry + ------------------------------------------------------------ NWChem Numerical Gradients Module --------------------------------- - - + + No. of totally-symmetric internal modes = 2 Reference energy -224.26143642 Saving state for scf with suffix numg - ./grad_ozone.movecs - + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs + Finite difference step 1.00000D-02 Use five point formula F - step 1 energy -224.26138177 - step -1 energy -224.26138396 - gradient 0.000109 - step 2 energy -224.26139687 - step -2 energy -224.26139627 + step 1 energy -224.26139687 + step -1 energy -224.26139627 gradient -0.000030 + step 2 energy -224.26138177 + step -2 energy -224.26138396 + gradient 0.000109 SCF ENERGY GRADIENTS @@ -390,30 +353,29 @@ task mp2 gradient numerical 1 O 0.000000 0.000000 -0.769844 0.000000 0.000000 0.000089 2 O 0.000000 1.961067 0.384922 0.000000 -0.000021 -0.000045 3 O 0.000000 -1.961067 0.384922 0.000000 0.000021 -0.000045 - - + + Deleting state for scf with suffix numg - ./grad_ozone.movecs - + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs + + + Task times cpu: 0.5s wall: 0.8s + - Task times cpu: 2.4s wall: 3.0s - - NWChem Input Module ------------------- - - - case m1: Ozone --- Semi-direct MP2 energy with symmetry - ------------------------------------------------------- - + + + case m1: Ozone --- Semi-direct MP2 energy with symmetry + ------------------------------------------------------- NWChem MP2 Semi-direct Energy/Gradient Module --------------------------------------------- - - + + case m1: Ozone --- Semi-direct MP2 energy with symmetry - - + + Basis functions = 45 Molecular orbitals = 45 Frozen core = 0 @@ -430,95 +392,93 @@ task mp2 gradient numerical GA uses MA = F GA memory limited = T Available: - local mem= 2.62D+07 - global mem= 2.10D+08 - local disk= 7.03D+09 - 1 passes of 12: 667271 14884 39026. - - Semi-direct pass number 1 of 1 for RHF alpha+beta at 5.3s -Node 0 wrote 0.3 Mb in 0.0 s Agg I/O rate: 610.2 Mb/s - Done moints_semi at 5.4s - Done maket at 5.6s - Done multipass loop at 5.6s + local mem= 3.28D+07 + global mem= 3.28D+07 + local disk= 1.44D+09 + 1 passes of 12: 667271 15573 114963. + + Semi-direct pass number 1 of 1 for RHF alpha+beta at 1.6s +Node 0 wrote 0.9 Mb in 0.0 s Agg I/O rate: 1240.8 Mb/s + Done moints_semi at 1.7s + Done maket at 1.8s + Done multipass loop at 1.8s ------------------------------------------- - SCF energy -224.261436419811 - Correlation energy -0.595170661768 - Singlet pairs -0.344465967667 - Triplet pairs -0.250704694101 - Total MP2 energy -224.856607081578 + SCF energy -224.261436419705 + Correlation energy -0.595170661772 + Singlet pairs -0.344465967669 + Triplet pairs -0.250704694103 + Total MP2 energy -224.856607081477 ------------------------------------------- ----------------------- Performance information ----------------------- - Timer overhead = 7.81D-07 seconds/call + Timer overhead = 5.00D-07 seconds/call - Nr. of calls CPU time (s) Wall time (s) - --------------- ------------------- ------------------------------ -Name Min Avg Max Min Avg Max Min Avg Max Mx/calls -mp2: moin 1 1 1 0.12 0.13 0.14 0.17 0.17 0.17 0.17 -mp2: make 1 1 1 4.39E-2 9.33E-2 0.12 0.16 0.16 0.16 0.16 -mp2: tota 1 1 1 0.44 0.49 0.52 0.70 0.70 0.70 0.70 + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +mp2: moin 1 1 1 0.13 0.15 0.16 0.17 0.17 0.17 0.17 0.0 0.0 0.0 +mp2: make 1 1 1 1.90E-2 1.90E-2 1.90E-2 2.10E-2 2.10E-2 2.10E-2 2.10E-2 0.0 0.0 0.0 +mp2: tota 1 1 1 0.18 0.20 0.22 0.26 0.26 0.26 0.26 0.0 0.0 0.0 The average no. of pstat calls per process was 3.00D+00 - with a timing overhead of 2.34D-06s + with a timing overhead of 1.50D-06s + + + Task times cpu: 0.3s wall: 0.4s - Task times cpu: 1.0s wall: 1.3s - - NWChem Input Module ------------------- - - - case m2: Ozone --- Direct MP2 energy with symmetry - -------------------------------------------------- - + + + case m2: Ozone --- Direct MP2 energy with symmetry + -------------------------------------------------- Direct MP2 ---------- Basis functions: 45 Shells: 18 Block length: 32 - Active occupied range: 1 - 12 - Active virtual range: 13 - 45 - MO coefficients read from: ./grad_ozone.movecs + Active occupied range: 1 - 12 + Active virtual range: 13 - 45 + MO coefficients read from: /home/d3y133/nwchem-relea Operator matrices in core: 78 AO passes required: 1 Use AO Integral blocking Twofold algorithm used - Pass: 1 Index range: 1 - 12 Time: 0.06 + Pass: 1 Index range: 1 - 12 Time: 0.09 ------------------------------------------- - SCF energy -224.261436419811 - Correlation energy -0.595170661758 - Total MP2 energy -224.856607081569 + SCF energy -224.261436419705 + Correlation energy -0.595170661763 + Total MP2 energy -224.856607081468 ------------------------------------------- - Total MP2 time: 0.09 + Total MP2 time: 0.10 Task times cpu: 0.1s wall: 0.1s - - + + NWChem Input Module ------------------- - - - case m3: Ozone --- Semi-direct analytic MP2 gradient with symmetry - ------------------------------------------------------------------ - + + + case m3: Ozone --- Semi-direct analytic MP2 gradient with symmetry + ------------------------------------------------------------------ NWChem MP2 Semi-direct Energy/Gradient Module --------------------------------------------- - - + + case m3: Ozone --- Semi-direct analytic MP2 gradient with symmetry - - + + Basis functions = 45 Molecular orbitals = 45 Frozen core = 0 @@ -535,34 +495,34 @@ mp2: tota 1 1 1 0.44 0.49 0.52 0.70 0.70 0.70 0 GA uses MA = F GA memory limited = T Available: - local mem= 2.62D+07 - global mem= 2.10D+08 - local disk= 7.03D+09 - 1 passes of 12: 2848204 15573 68108. - - Semi-direct pass number 1 of 1 for RHF alpha+beta at 6.2s -Node 0 wrote 0.3 Mb in 0.0 s Agg I/O rate: 630.6 Mb/s - Done moints_semi at 6.3s - Done maket at 6.5s - Done pijab at 6.5s - Done wijab at 6.5s - Done lai at 6.5s - Done nonsep at 6.8s - Done multipass loop at 6.8s + local mem= 3.28D+07 + global mem= 3.28D+07 + local disk= 1.44D+09 + 1 passes of 12: 2848242 17638 202210. + + Semi-direct pass number 1 of 1 for RHF alpha+beta at 2.0s +Node 0 wrote 0.9 Mb in 0.0 s Agg I/O rate: 1687.5 Mb/s + Done moints_semi at 2.1s + Done maket at 2.1s + Done pijab at 2.1s + Done wijab at 2.1s + Done lai at 2.2s + Done nonsep at 2.5s + Done multipass loop at 2.5s ------------------------------------------- - SCF energy -224.261436419811 - Correlation energy -0.595170661768 - Singlet pairs -0.344465967667 - Triplet pairs -0.250704694101 - Total MP2 energy -224.856607081578 + SCF energy -224.261436419705 + Correlation energy -0.595170661772 + Singlet pairs -0.344465967669 + Triplet pairs -0.250704694103 + Total MP2 energy -224.856607081477 ------------------------------------------- NWChem CPHF Module ------------------ - - + + scftype = RHF nclosed = 12 nopen = 0 @@ -571,15 +531,15 @@ Node 0 wrote 0.3 Mb in 0.0 s Agg I/O rate: 630.6 Mb/s max. iter = 100 - #quartets = 8.909D+03 #integrals = 1.656D+05 #direct = 0.0% #cached =100.0% - - - Integral file = ./grad_ozone.aoints.00 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 101921 + Max. records in memory = 3 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 + #quartets = 8.909D+03 #integrals = 1.656D+05 #direct = 0.0% #cached =100.0% + + File balance: exchanges= 0 moved= 0 time= 0.0 @@ -587,28 +547,28 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter nbas rnorm rnorm-scal ratio time ---- ---- ----------- ----------- --------- ------- - 1 1 7.4075E-02 3.4998E-01 0.0000 5.7 - 2 2 3.2939E-02 1.5563E-01 0.4447 5.8 - 3 3 1.3092E-02 6.1855E-02 0.3975 5.8 - 4 4 4.2312E-03 1.9991E-02 0.3232 5.8 - 5 5 7.1615E-04 3.3836E-03 0.1693 5.8 - 6 6 1.5949E-04 7.5355E-04 0.2227 5.8 - 7 7 3.5171E-05 1.6617E-04 0.2205 5.9 - 8 8 6.2600E-06 2.9577E-05 0.1780 5.9 + 1 1 7.4075E-02 3.4998E-01 0.0000 2.0 + 2 2 3.2939E-02 1.5563E-01 0.4447 2.1 + 3 3 1.3092E-02 6.1855E-02 0.3975 2.1 + 4 4 4.2312E-03 1.9991E-02 0.3232 2.1 + 5 5 7.1615E-04 3.3836E-03 0.1693 2.1 + 6 6 1.5949E-04 7.5355E-04 0.2227 2.1 + 7 7 3.5171E-05 1.6617E-04 0.2205 2.1 + 8 8 6.2600E-06 2.9577E-05 0.1780 2.1 CPHF converged to 3.0D-05 in 8 iters - Parallel integral file used 12 records with 0 large values + Parallel integral file used 5 records with 0 large values Dipole Moments (a.u.) -------------- Nuclear SCF SCF+MP2 ----------- ----------- ----------- - X 0.000000 -0.000000 -0.000000 - Y 0.000000 -0.000000 -0.000000 + X 0.000000 0.000000 0.000000 + Y 0.000000 0.000000 0.000000 Z 0.000000 -0.324932 -0.206271 - + MP2 RHF natural orbital occupation numbers @@ -659,9 +619,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 0.0001 44 0.0001 45 0.0001 - - MP2 natural orbitals output to ./grad_ozone.mp2nos - + + MP2 natural orbitals output to /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.mp2nos + Using symmetry @@ -672,71 +632,70 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 0.000000 0.000000 -0.769844 0.000000 0.000000 0.126491 2 O 0.000000 1.961067 0.384922 0.000000 -0.106494 -0.063245 3 O 0.000000 -1.961067 0.384922 0.000000 0.106494 -0.063245 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.08 | + | CPU | 0.00 | 0.10 | ---------------------------------------- - | WALL | 0.00 | 0.08 | + | WALL | 0.00 | 0.10 | ---------------------------------------- ----------------------- Performance information ----------------------- - Timer overhead = 7.81D-07 seconds/call + Timer overhead = 5.00D-07 seconds/call - Nr. of calls CPU time (s) Wall time (s) - --------------- ------------------- ------------------------------ -Name Min Avg Max Min Avg Max Min Avg Max Mx/calls -mp2: moin 1 1 1 0.12 0.12 0.13 0.14 0.14 0.14 0.14 -mp2: make 1 1 1 4.98E-2 9.25E-2 0.13 0.16 0.16 0.16 0.16 -mp2: pija 1 1 1 3.90E-3 4.80E-3 4.88E-3 4.64E-3 4.77E-3 4.91E-3 4.91E-3 -mp2: wija 1 1 1 3.90E-3 4.47E-3 4.88E-3 4.62E-3 4.63E-3 4.63E-3 4.63E-3 -mp2: lai 1 1 1 7.81E-3 8.30E-3 8.78E-3 8.33E-3 8.33E-3 8.34E-3 8.34E-3 -mp2: back 1 1 1 4.10E-2 4.19E-2 4.20E-2 4.19E-2 4.19E-2 4.19E-2 4.19E-2 -mp2: nons 1 1 1 9.37E-2 0.16 0.23 9.43E-2 0.16 0.23 0.23 -mp2: laif 1 1 1 5.17E-2 5.47E-2 5.66E-2 5.69E-2 5.69E-2 5.69E-2 5.69E-2 -mp2: cphf 1 1 1 0.42 0.43 0.45 0.54 0.54 0.54 0.54 -mp2: wijf 1 1 1 5.08E-2 5.29E-2 5.47E-2 5.53E-2 5.53E-2 5.53E-2 5.53E-2 -mp2: sep 1 1 1 0.11 0.11 0.12 0.12 0.12 0.12 0.12 -mp2: tota 1 1 1 1.5 1.5 1.5 1.8 1.8 1.8 1.8 + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +mp2: moin 1 1 1 0.14 0.15 0.15 0.15 0.15 0.15 0.15 0.0 0.0 0.0 +mp2: make 1 1 1 1.70E-2 2.00E-2 2.20E-2 2.19E-2 2.22E-2 2.23E-2 2.23E-2 0.0 0.0 0.0 +mp2: pija 1 1 1 2.00E-3 2.00E-3 2.00E-3 1.68E-3 1.68E-3 1.69E-3 1.69E-3 0.0 0.0 0.0 +mp2: wija 1 1 1 9.99E-4 1.00E-3 1.00E-3 1.75E-3 1.76E-3 1.77E-3 1.77E-3 0.0 0.0 0.0 +mp2: lai 1 1 1 3.20E-2 3.22E-2 3.30E-2 3.27E-2 3.28E-2 3.28E-2 3.28E-2 0.0 0.0 0.0 +mp2: back 1 1 1 2.50E-2 2.60E-2 2.70E-2 2.75E-2 2.75E-2 2.75E-2 2.75E-2 0.0 0.0 0.0 +mp2: nons 1 1 1 0.20 0.24 0.27 0.20 0.24 0.27 0.27 0.0 0.0 0.0 +mp2: laif 1 1 1 5.50E-2 5.77E-2 5.90E-2 5.93E-2 5.93E-2 5.93E-2 5.93E-2 0.0 0.0 0.0 +mp2: cphf 1 1 1 0.11 0.12 0.13 0.19 0.19 0.19 0.19 0.0 0.0 0.0 +mp2: wijf 1 1 1 5.50E-2 5.57E-2 5.60E-2 5.68E-2 5.68E-2 5.68E-2 5.68E-2 0.0 0.0 0.0 +mp2: sep 1 1 1 0.11 0.11 0.11 0.11 0.11 0.11 0.11 0.0 0.0 0.0 +mp2: tota 1 1 1 0.90 0.91 0.92 1.1 1.1 1.1 1.1 0.0 0.0 0.0 The average no. of pstat calls per process was 1.20D+01 - with a timing overhead of 9.37D-06s + with a timing overhead of 6.00D-06s + + + Task times cpu: 0.9s wall: 1.1s - Task times cpu: 1.5s wall: 1.9s - - NWChem Input Module ------------------- - - - case m4: Ozone --- Semi-direct numerical MP2 gradient with symmetry - ------------------------------------------------------------------- - + + + case m4: Ozone --- Semi-direct numerical MP2 gradient with symmetry + ------------------------------------------------------------------- NWChem Numerical Gradients Module --------------------------------- - - + + No. of totally-symmetric internal modes = 2 Reference energy -224.85660708 Saving state for mp2 with suffix numg - ./grad_ozone.movecs - + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs + Finite difference step 1.00000D-02 Use five point formula F - step 1 energy -224.85500928 - step -1 energy -224.85810795 - gradient 0.154934 - step 2 energy -224.85807334 - step -2 energy -224.85506061 + step 1 energy -224.85807334 + step -1 energy -224.85506061 gradient -0.150637 + step 2 energy -224.85500928 + step -2 energy -224.85810795 + gradient 0.154934 MP2 ENERGY GRADIENTS @@ -746,30 +705,29 @@ mp2: tota 1 1 1 1.5 1.5 1.5 1.8 1.8 1.8 1 O 0.000000 0.000000 -0.769844 0.000000 0.000000 0.126503 2 O 0.000000 1.961067 0.384922 0.000000 -0.106516 -0.063251 3 O 0.000000 -1.961067 0.384922 0.000000 0.106516 -0.063251 - - + + Deleting state for mp2 with suffix numg - ./grad_ozone.movecs - + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs + + + Task times cpu: 1.6s wall: 2.0s + - Task times cpu: 4.6s wall: 6.1s - - NWChem Input Module ------------------- - - - case s11: Ozone --- ROHF triplet SCF energy without symmetry - ------------------------------------------------------------ - + + + case s11: Ozone --- ROHF triplet SCF energy without symmetry + ------------------------------------------------------------ NWChem SCF Module ----------------- - - + + case s11: Ozone --- ROHF triplet SCF energy without symmetry - - + + ao basis = "ao basis" functions = 45 @@ -778,98 +736,47 @@ mp2: tota 1 1 1 1.5 1.5 1.5 1.8 1.8 1.8 open shells = 2 charge = 0.00 wavefunction = ROHF - input vectors = ./grad_ozone.movecs - output vectors = ./grad_ozone.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs use symmetry = F symmetry adapt = F - - - Forming initial guess at 13.8s - Starting SCF solution at 13.8s + Forming initial guess at 5.0s + + + Starting SCF solution at 5.0s Final ROHF results ------------------ - Total SCF energy = -224.282144711258 - One-electron energy = -452.591000758856 - Two-electron energy = 155.747264800660 - Nuclear repulsion energy = 72.561591246938 - - Time for solution = 0.6s - - - - Task times cpu: 0.7s wall: 0.8s - - - NWChem Input Module - ------------------- - - - case s8: Ozone --- ROHF triplet SCF energy with symmetry - -------------------------------------------------------- - - NWChem SCF Module - ----------------- - - - case s8: Ozone --- ROHF triplet SCF energy with symmetry - - - - ao basis = "ao basis" - functions = 45 - atoms = 3 - closed shells = 11 - open shells = 2 - charge = 0.00 - wavefunction = ROHF - input vectors = ./grad_ozone.movecs - output vectors = ./grad_ozone.movecs - use symmetry = T - symmetry adapt = T - - - Forming initial guess at 14.6s - - - Starting SCF solution at 14.6s - - - - Final ROHF results - ------------------ - - Total SCF energy = -224.282144708339 - One-electron energy = -452.591000758856 - Two-electron energy = 155.747264803580 + Total SCF energy = -224.282144711150 + One-electron energy = -452.591000758873 + Two-electron energy = 155.747264800785 Nuclear repulsion energy = 72.561591246938 Time for solution = 0.3s - Task times cpu: 0.3s wall: 0.4s - - + Task times cpu: 0.3s wall: 0.3s + + NWChem Input Module ------------------- - - - case s9: Ozone --- ROHF triplet SCF analytic gradients with symmetry - -------------------------------------------------------------------- - + + + case s8: Ozone --- ROHF triplet SCF energy with symmetry + -------------------------------------------------------- NWChem SCF Module ----------------- - - - case s9: Ozone --- ROHF triplet SCF analytic gradients with symmetry - - + + + case s8: Ozone --- ROHF triplet SCF energy with symmetry + + ao basis = "ao basis" functions = 45 @@ -878,19 +785,68 @@ mp2: tota 1 1 1 1.5 1.5 1.5 1.8 1.8 1.8 open shells = 2 charge = 0.00 wavefunction = ROHF - input vectors = ./grad_ozone.movecs - output vectors = ./grad_ozone.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs use symmetry = T symmetry adapt = T - + + + Forming initial guess at 5.4s + + + Starting SCF solution at 5.4s + + + + Final ROHF results + ------------------ + + Total SCF energy = -224.282144708231 + One-electron energy = -452.591000758873 + Two-electron energy = 155.747264803704 + Nuclear repulsion energy = 72.561591246938 + + Time for solution = 0.1s + + + + Task times cpu: 0.1s wall: 0.1s + + + NWChem Input Module + ------------------- + + + case s9: Ozone --- ROHF triplet SCF analytic gradients with symmetry + -------------------------------------------------------------------- + NWChem SCF Module + ----------------- + + + case s9: Ozone --- ROHF triplet SCF analytic gradients with symmetry + + + + ao basis = "ao basis" + functions = 45 + atoms = 3 + closed shells = 11 + open shells = 2 + charge = 0.00 + wavefunction = ROHF + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs + use symmetry = T + symmetry adapt = T + The SCF is already converged - Total SCF energy = -224.282144708339 + Total SCF energy = -224.282144708231 NWChem Gradients Module ----------------------- - + ROHF ENERGY GRADIENTS @@ -900,39 +856,38 @@ mp2: tota 1 1 1 1.5 1.5 1.5 1.8 1.8 1.8 1 O 0.000000 0.000000 -0.769844 0.000000 0.000000 0.221825 2 O 0.000000 1.961067 0.384922 0.000000 -0.123709 -0.110912 3 O 0.000000 -1.961067 0.384922 0.000000 0.123709 -0.110912 - - Task times cpu: 0.1s wall: 0.2s - - + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - case s10: Ozone --- ROHF triplet SCF numerical gradients with symmetry - ---------------------------------------------------------------------- - + + + case s10: Ozone --- ROHF triplet SCF numerical gradients with symmetry + ---------------------------------------------------------------------- NWChem Numerical Gradients Module --------------------------------- - - + + No. of totally-symmetric internal modes = 2 Reference energy -224.28214471 Saving state for scf with suffix numg - ./grad_ozone.movecs - + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs + Finite difference step 1.00000D-02 Use five point formula F - step 1 energy -224.27937123 - step -1 energy -224.28480505 - gradient 0.271691 - step 2 energy -224.28385180 - step -2 energy -224.28035215 + step 1 energy -224.28385180 + step -1 energy -224.28035215 gradient -0.174982 + step 2 energy -224.27937123 + step -2 energy -224.28480505 + gradient 0.271691 SCF ENERGY GRADIENTS @@ -942,30 +897,29 @@ mp2: tota 1 1 1 1.5 1.5 1.5 1.8 1.8 1.8 1 O 0.000000 0.000000 -0.769844 0.000000 0.000000 0.221835 2 O 0.000000 1.961067 0.384922 0.000000 -0.123731 -0.110917 3 O 0.000000 -1.961067 0.384922 0.000000 0.123731 -0.110917 - - + + Deleting state for scf with suffix numg - ./grad_ozone.movecs - + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs + + + Task times cpu: 1.0s wall: 1.4s + - Task times cpu: 3.2s wall: 4.0s - - NWChem Input Module ------------------- - - - case s16: Ozone --- UHF triplet SCF energy without symmetry - ----------------------------------------------------------- - + + + case s16: Ozone --- UHF triplet SCF energy without symmetry + ----------------------------------------------------------- NWChem SCF Module ----------------- - - + + case s16: Ozone --- UHF triplet SCF energy without symmetry - - + + ao basis = "ao basis" functions = 45 @@ -974,53 +928,52 @@ mp2: tota 1 1 1 1.5 1.5 1.5 1.8 1.8 1.8 beta electrons = 11 charge = 0.00 wavefunction = UHF - input vectors = ./grad_ozone.movecs - output vectors = ./grad_ozone.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs use symmetry = F symmetry adapt = F - - Forming initial guess at 19.2s - movecs_read: failing reading from ./grad_ozone.movecs + Forming initial guess at 7.0s - Starting SCF solution at 19.2s + movecs_read: failing reading from /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs + + Starting SCF solution at 7.0s Final UHF results ------------------ - Total SCF energy = -224.293317730171 - One electron energy = -452.578463261171 - Two electron energy = 155.723554284062 + Total SCF energy = -224.293317730063 + One electron energy = -452.578463261187 + Two electron energy = 155.723554284187 Nuclear repulsion energy = 72.561591246938 Sz = 1.0000 Sz(Sz+1) = 2.0000 S^2 = 2.0160 - Time for solution = 0.6s + Time for solution = 0.2s - Task times cpu: 0.7s wall: 0.8s - - + Task times cpu: 0.2s wall: 0.3s + + NWChem Input Module ------------------- - - - case s12: Ozone --- UHF triplet SCF energy with symmetry - -------------------------------------------------------- - - NWChem SCF Module - ----------------- - - + + case s12: Ozone --- UHF triplet SCF energy with symmetry - - + -------------------------------------------------------- + NWChem SCF Module + ----------------- + + + case s12: Ozone --- UHF triplet SCF energy with symmetry + + ao basis = "ao basis" functions = 45 @@ -1029,52 +982,51 @@ mp2: tota 1 1 1 1.5 1.5 1.5 1.8 1.8 1.8 beta electrons = 11 charge = 0.00 wavefunction = UHF - input vectors = ./grad_ozone.movecs - output vectors = ./grad_ozone.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 20.0s - Starting SCF solution at 20.0s + Forming initial guess at 7.3s + + + Starting SCF solution at 7.3s Final UHF results ------------------ - Total SCF energy = -224.293317732068 - One electron energy = -452.578463261170 - Two electron energy = 155.723554282164 + Total SCF energy = -224.293317731960 + One electron energy = -452.578463261186 + Two electron energy = 155.723554282288 Nuclear repulsion energy = 72.561591246938 Sz = 1.0000 Sz(Sz+1) = 2.0000 S^2 = 2.0160 - Time for solution = 0.3s + Time for solution = 0.1s - Task times cpu: 0.4s wall: 0.5s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - case s14: Ozone --- UHF triplet SCF analytic gradients with symmetry - -------------------------------------------------------------------- - + + + case s14: Ozone --- UHF triplet SCF analytic gradients with symmetry + -------------------------------------------------------------------- NWChem SCF Module ----------------- - - + + case s14: Ozone --- UHF triplet SCF analytic gradients with symmetry - - + + ao basis = "ao basis" functions = 45 @@ -1083,19 +1035,19 @@ mp2: tota 1 1 1 1.5 1.5 1.5 1.8 1.8 1.8 beta electrons = 11 charge = 0.00 wavefunction = UHF - input vectors = ./grad_ozone.movecs - output vectors = ./grad_ozone.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs use symmetry = T symmetry adapt = T - + The SCF is already converged - Total SCF energy = -224.293317732068 + Total SCF energy = -224.293317731960 NWChem Gradients Module ----------------------- - + UHF ENERGY GRADIENTS @@ -1105,39 +1057,38 @@ mp2: tota 1 1 1 1.5 1.5 1.5 1.8 1.8 1.8 1 O 0.000000 0.000000 -0.769844 0.000000 0.000000 0.221192 2 O 0.000000 1.961067 0.384922 0.000000 -0.122908 -0.110596 3 O 0.000000 -1.961067 0.384922 0.000000 0.122908 -0.110596 - - Task times cpu: 0.2s wall: 0.2s - - + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - case s15: Ozone --- UHF triplet SCF numerical gradients with symmetry - --------------------------------------------------------------------- - + + + case s15: Ozone --- UHF triplet SCF numerical gradients with symmetry + --------------------------------------------------------------------- NWChem Numerical Gradients Module --------------------------------- - - + + No. of totally-symmetric internal modes = 2 Reference energy -224.29331773 Saving state for scf with suffix numg - ./grad_ozone.movecs - + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs + Finite difference step 1.00000D-02 Use five point formula F - step 1 energy -224.29055174 - step -1 energy -224.29597006 - gradient 0.270916 - step 2 energy -224.29501332 - step -2 energy -224.29153632 + step 1 energy -224.29501332 + step -1 energy -224.29153632 gradient -0.173850 + step 2 energy -224.29055174 + step -2 energy -224.29597006 + gradient 0.270916 SCF ENERGY GRADIENTS @@ -1147,30 +1098,29 @@ mp2: tota 1 1 1 1.5 1.5 1.5 1.8 1.8 1.8 1 O 0.000000 0.000000 -0.769844 0.000000 0.000000 0.221202 2 O 0.000000 1.961067 0.384922 0.000000 -0.122930 -0.110601 3 O 0.000000 -1.961067 0.384922 0.000000 0.122930 -0.110601 - - + + Deleting state for scf with suffix numg - ./grad_ozone.movecs - + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs + + + Task times cpu: 1.2s wall: 1.6s + - Task times cpu: 3.9s wall: 4.8s - - NWChem Input Module ------------------- - - - case m5: Ozone --- Semi-direct analytic UMP2 gradient with symmetry - ------------------------------------------------------------------- - + + + case m5: Ozone --- Semi-direct analytic UMP2 gradient with symmetry + ------------------------------------------------------------------- NWChem MP2 Semi-direct Energy/Gradient Module --------------------------------------------- - - + + case m5: Ozone --- Semi-direct analytic UMP2 gradient with symmetry - - + + Basis functions = 45 Molecular orbitals = 45 Frozen core = 0 @@ -1187,52 +1137,52 @@ mp2: tota 1 1 1 1.5 1.5 1.5 1.8 1.8 1.8 GA uses MA = F GA memory limited = T Available: - local mem= 2.62D+07 - global mem= 2.10D+08 - local disk= 7.03D+09 - 1 passes of 13: 2851967 16307 73616. - - Semi-direct pass number 1 of 1 for UHF alpha at 26.2s -Node 0 wrote 0.3 Mb in 0.0 s Agg I/O rate: 642.2 Mb/s - Done moints_semi at 26.4s - Done maket at 26.6s - Done pijab at 26.6s - Done wijab at 26.6s - Done lai at 26.6s - Done nonsep at 26.9s - Done multipass loop at 26.9s + local mem= 3.28D+07 + global mem= 3.28D+07 + local disk= 1.44D+09 + 1 passes of 13: 2852006 18373 194548. + + Semi-direct pass number 1 of 1 for UHF alpha at 9.3s +Node 0 wrote 0.9 Mb in 0.0 s Agg I/O rate: 2580.9 Mb/s + Done moints_semi at 9.5s + Done maket at 9.5s + Done pijab at 9.5s + Done wijab at 9.5s + Done lai at 9.6s + Done nonsep at 9.9s + Done multipass loop at 9.9s GA uses MA = F GA memory limited = T Available: - local mem= 2.62D+07 - global mem= 2.10D+08 - local disk= 7.03D+09 - 1 passes of 11: 2848571 14765 62454. - - Semi-direct pass number 1 of 1 for UHF beta at 27.2s -Node 0 wrote 0.3 Mb in 0.0 s Agg I/O rate: 629.3 Mb/s - Done moints_semi at 27.3s - Done maket at 27.5s - Done pijab at 27.5s - Done wijab at 27.5s - Done lai at 27.5s - Done nonsep at 27.8s - Done multipass loop at 27.8s + local mem= 3.28D+07 + global mem= 3.28D+07 + local disk= 1.44D+09 + 1 passes of 11: 2848610 16831 185245. + + Semi-direct pass number 1 of 1 for UHF beta at 9.9s +Node 0 wrote 0.8 Mb in 0.0 s Agg I/O rate: 727.9 Mb/s + Done moints_semi at 10.1s + Done maket at 10.1s + Done pijab at 10.1s + Done wijab at 10.1s + Done lai at 10.1s + Done nonsep at 10.4s + Done multipass loop at 10.4s ------------------------------------------- - SCF energy -224.293317732068 - Correlation energy -0.451374573830 + SCF energy -224.293317731960 + Correlation energy -0.451374573833 Singlet pairs 0.000000000000 Triplet pairs 0.000000000000 - Total MP2 energy -224.744692305898 + Total MP2 energy -224.744692305794 ------------------------------------------- NWChem CPHF Module ------------------ - - + + scftype = UHF nalpha = 13 nbeta = 11 @@ -1244,9 +1194,9 @@ Node 0 wrote 0.3 Mb in 0.0 s Agg I/O rate: 629.3 Mb/s #quartets = 8.873D+03 #integrals = 1.646D+05 #direct = 0.0% #cached =100.0% - Integral file = ./grad_ozone.aoints.00 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 101921 + Max. records in memory = 3 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 @@ -1257,29 +1207,29 @@ File balance: exchanges= 0 moved= 0 time= 0.0 iter nbas rnorm rnorm-scal ratio time ---- ---- ----------- ----------- --------- ------- - 1 1 2.9427E-02 2.6123E-01 0.0000 22.4 - 2 2 1.3119E-02 1.1646E-01 0.4458 22.4 - 3 3 6.1745E-03 5.4812E-02 0.4706 22.5 - 4 4 2.4689E-03 2.1917E-02 0.3999 22.5 - 5 5 8.7501E-04 7.7676E-03 0.3544 22.5 - 6 6 3.6238E-04 3.2169E-03 0.4141 22.6 - 7 7 1.2629E-04 1.1211E-03 0.3485 22.6 - 8 8 3.8869E-05 3.4505E-04 0.3078 22.6 - 9 9 9.4614E-06 8.3991E-05 0.2434 22.6 + 1 1 2.9427E-02 2.6123E-01 0.0000 8.2 + 2 2 1.3119E-02 1.1646E-01 0.4458 8.2 + 3 3 6.1745E-03 5.4812E-02 0.4706 8.3 + 4 4 2.4689E-03 2.1917E-02 0.3999 8.3 + 5 5 8.7501E-04 7.7676E-03 0.3544 8.3 + 6 6 3.6238E-04 3.2169E-03 0.4141 8.3 + 7 7 1.2629E-04 1.1211E-03 0.3485 8.3 + 8 8 3.8869E-05 3.4505E-04 0.3078 8.3 + 9 9 9.4614E-06 8.3991E-05 0.2434 8.3 CPHF converged to 8.4D-05 in 9 iters - Parallel integral file used 12 records with 0 large values + Parallel integral file used 5 records with 0 large values Dipole Moments (a.u.) -------------- Nuclear SCF SCF+MP2 ----------- ----------- ----------- X 0.000000 0.000000 0.000000 - Y 0.000000 -0.000000 -0.000000 + Y 0.000000 0.000000 0.000000 Z 0.000000 -0.011483 -0.068090 - + MP2 alpha natural orbital occupation numbers @@ -1380,9 +1330,9 @@ File balance: exchanges= 0 moved= 0 time= 0.0 43 0.0001 44 0.0000 45 -0.0048 - - MP2 natural orbitals output to ./grad_ozone.mp2nos - + + MP2 natural orbitals output to /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.mp2nos + Using symmetry @@ -1393,71 +1343,70 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 0.000000 0.000000 -0.769844 0.000000 0.000000 0.262397 2 O 0.000000 1.961067 0.384922 0.000000 -0.162299 -0.131198 3 O 0.000000 -1.961067 0.384922 0.000000 0.162299 -0.131198 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.08 | + | CPU | 0.00 | 0.10 | ---------------------------------------- - | WALL | 0.00 | 0.08 | + | WALL | 0.00 | 0.10 | ---------------------------------------- ----------------------- Performance information ----------------------- - Timer overhead = 7.81D-07 seconds/call + Timer overhead = 4.00D-07 seconds/call - Nr. of calls CPU time (s) Wall time (s) - --------------- ------------------- ------------------------------ -Name Min Avg Max Min Avg Max Min Avg Max Mx/calls -mp2: moin 2 2 2 0.24 0.24 0.24 0.25 0.25 0.25 0.12 -mp2: make 2 2 2 0.10 0.17 0.22 0.30 0.30 0.30 0.15 -mp2: pija 2 2 2 8.78E-3 9.52E-3 9.76E-3 9.19E-3 9.49E-3 9.77E-3 4.89E-3 -mp2: wija 2 2 2 8.78E-3 9.03E-3 9.76E-3 9.39E-3 9.43E-3 9.43E-3 4.72E-3 -mp2: lai 2 2 2 1.56E-2 1.59E-2 1.66E-2 1.59E-2 1.59E-2 1.60E-2 8.00E-3 -mp2: back 2 2 2 8.30E-2 8.39E-2 8.39E-2 8.39E-2 8.40E-2 8.40E-2 4.20E-2 -mp2: nons 2 2 2 0.18 0.32 0.45 0.19 0.32 0.45 0.22 -mp2: laif 1 1 1 5.17E-2 5.42E-2 5.66E-2 5.63E-2 5.63E-2 5.64E-2 5.64E-2 -mp2: cphf 1 1 1 0.53 0.57 0.59 0.72 0.72 0.72 0.72 -mp2: wijf 1 1 1 4.68E-2 5.11E-2 5.27E-2 5.26E-2 5.26E-2 5.26E-2 5.26E-2 -mp2: sep 1 1 1 0.12 0.12 0.12 0.12 0.12 0.12 0.12 -mp2: tota 1 1 1 2.3 2.4 2.5 2.9 2.9 2.9 2.9 + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +mp2: moin 2 2 2 0.29 0.29 0.29 0.30 0.30 0.30 0.15 0.0 0.0 0.0 +mp2: make 2 2 2 3.30E-2 3.60E-2 4.10E-2 4.28E-2 4.30E-2 4.31E-2 2.16E-2 0.0 0.0 0.0 +mp2: pija 2 2 2 1.00E-3 2.00E-3 3.00E-3 2.90E-3 3.06E-3 3.12E-3 1.56E-3 0.0 0.0 0.0 +mp2: wija 2 2 2 3.00E-3 3.50E-3 4.00E-3 3.14E-3 3.25E-3 3.29E-3 1.65E-3 0.0 0.0 0.0 +mp2: lai 2 2 2 5.40E-2 5.50E-2 5.60E-2 5.65E-2 5.66E-2 5.67E-2 2.83E-2 0.0 0.0 0.0 +mp2: back 2 2 2 4.40E-2 4.70E-2 4.90E-2 5.09E-2 5.09E-2 5.09E-2 2.54E-2 0.0 0.0 0.0 +mp2: nons 2 2 2 0.39 0.47 0.54 0.40 0.47 0.55 0.27 0.0 0.0 0.0 +mp2: laif 1 1 1 5.40E-2 6.12E-2 6.80E-2 7.17E-2 7.17E-2 7.17E-2 7.17E-2 0.0 0.0 0.0 +mp2: cphf 1 1 1 0.18 0.19 0.21 0.26 0.26 0.26 0.26 0.0 0.0 0.0 +mp2: wijf 1 1 1 5.50E-2 5.62E-2 5.70E-2 5.71E-2 5.71E-2 5.71E-2 5.71E-2 0.0 0.0 0.0 +mp2: sep 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 0.12 0.0 0.0 0.0 +mp2: tota 1 1 1 1.4 1.5 1.5 1.7 1.7 1.7 1.7 0.0 0.0 0.0 The average no. of pstat calls per process was 1.90D+01 - with a timing overhead of 1.48D-05s + with a timing overhead of 7.60D-06s + + + Task times cpu: 1.6s wall: 1.8s - Task times cpu: 2.8s wall: 3.4s - - NWChem Input Module ------------------- - - - case m6: Ozone --- Semi-direct numerical UMP2 gradient with symmetry - -------------------------------------------------------------------- - + + + case m6: Ozone --- Semi-direct numerical UMP2 gradient with symmetry + -------------------------------------------------------------------- NWChem Numerical Gradients Module --------------------------------- - - + + No. of totally-symmetric internal modes = 2 Reference energy -224.74469231 Saving state for mp2 with suffix numg - ./grad_ozone.movecs - + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs + Finite difference step 1.00000D-02 Use five point formula F - step 1 energy -224.74142353 - step -1 energy -224.74785106 - gradient 0.321377 - step 2 energy -224.74694439 - step -2 energy -224.74235324 + step 1 energy -224.74694439 + step -1 energy -224.74235324 gradient -0.229557 + step 2 energy -224.74142353 + step -2 energy -224.74785106 + gradient 0.321377 MP2 ENERGY GRADIENTS @@ -1467,20 +1416,14 @@ mp2: tota 1 1 1 2.3 2.4 2.5 2.9 2.9 2.9 1 O 0.000000 0.000000 -0.769844 0.000000 0.000000 0.262403 2 O 0.000000 1.961067 0.384922 0.000000 -0.162322 -0.131201 3 O 0.000000 -1.961067 0.384922 0.000000 0.162322 -0.131201 - - + + Deleting state for mp2 with suffix numg - ./grad_ozone.movecs - + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/grad_ozone.movecs - Task times cpu: 7.9s wall: 10.5s - - - NWChem Input Module - ------------------- - - + + Task times cpu: 3.0s wall: 3.8s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1491,12 +1434,11 @@ mp2: tota 1 1 1 2.3 2.4 2.5 2.9 2.9 2.9 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1.28e+04 1.28e+04 1.04e+05 4.51e+04 7.76e+04 1048 0 0 -number of processes/call 1.81e+00 2.24e+00 1.55e+00 4.01e+00 0.00e+00 -bytes total: 1.45e+08 3.95e+07 6.41e+07 8.09e+04 0.00e+00 0.00e+00 -bytes remote: 9.93e+07 2.37e+07 4.88e+07 -4.27e+05 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 639768 bytes - +calls: 1.40e+04 1.40e+04 2.17e+05 1.02e+05 1.69e+05 1042 0 5429 +number of processes/call 1.21e+00 1.40e+00 1.06e+00 2.50e+00 0.00e+00 +bytes total: 1.47e+08 6.64e+07 5.06e+07 2.99e+05 0.00e+00 4.34e+04 +bytes remote: 6.62e+07 2.63e+07 2.75e+07 -8.23e+05 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 1266920 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1507,46 +1449,45 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 25 48 current total bytes 0 0 - maximum total bytes 1066720 46357848 - maximum total K-bytes 1067 46358 - maximum total M-bytes 2 47 + maximum total bytes 1589520 31149536 + maximum total K-bytes 1590 31150 + maximum total M-bytes 2 32 + + + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.6" (2004), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - T. P. Straatsma, E. Apra, T. L. Windus, M. Dupuis, E. J. Bylaska, - W. de Jong, S. Hirata, D. M. A. Smith, M. T. Hackler, L. Pollack, - R. J. Harrison, J. Nieplocha, V. Tipparaju, M. Krishnan, A. A. Auer, - E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, M. Valiev, - K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, - D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, - G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.6" (2004), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - - Total times cpu: 30.7s wall: 39.4s + Total times cpu: 11.5s wall: 14.8s diff --git a/QA/tests/h2mp2/h2mp2.out b/QA/tests/h2mp2/h2mp2.out index 9bd9989aa7..cdb81f5139 100644 --- a/QA/tests/h2mp2/h2mp2.out +++ b/QA/tests/h2mp2/h2mp2.out @@ -37,7 +37,7 @@ task mp2 gradient numerical - Northwest Computational Chemistry Package (NWChem) 4.0 + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ @@ -45,78 +45,43 @@ task mp2 gradient numerical Pacific Northwest National Laboratory Richland, WA 99352 - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = snickers - program = /msrc/home/sohirata/nwchem/bin/LINUX/nwchem - date = Fri Jan 4 14:18:43 2002 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:21:07 2010 - compiled = Fri Jan 4 13:57:12 PST 2002 - source = /msrc/home/sohirata/nwchem + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = h2mp2.nw prefix = h2o. - data base = ./h2o.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -124,19 +89,19 @@ task mp2 gradient numerical Memory information ------------------ - heap = 8847354 doubles = 67.5 Mbytes - stack = 2949107 doubles = 22.5 Mbytes - global = 11796484 doubles = 90.0 Mbytes (within heap+stack) - total = 11796461 doubles = 90.0 Mbytes - verify = yes - hardfail = no + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - 0 permanent = . - 0 scratch = . + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir @@ -145,9 +110,8 @@ task mp2 gradient numerical ------------------- - H2 MP2 gradient at this geometry exposed bug in shell pair ordering - ------------------------------------------------------------------- - + H2 MP2 gradient at this geometry exposed bug in shell pair ordering + ------------------------------------------------------------------- ORDER OF PRIMARY AXIS IS BEING SET TO 4 D4H symmetry detected @@ -201,8 +165,16 @@ task mp2 gradient numerical 1 + + XYZ format geometry + ------------------- + 2 + geometry + H 0.00000000 0.00000000 -0.89903128 + H 0.00000000 0.00000000 0.89903128 + library name resolved from: .nwchemrc - library file name is: + library file name is: Basis "ao basis" -> "" (cartesian) ----- @@ -265,7 +237,7 @@ task mp2 gradient numerical charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./h2o.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs use symmetry = T symmetry adapt = T @@ -293,7 +265,7 @@ task mp2 gradient numerical eu 0 - Forming initial guess at 0.2s + Forming initial guess at 0.0s Superposition of Atomic Density Guess @@ -324,7 +296,7 @@ task mp2 gradient numerical 1 a1g 2 a2u 3 a2u 4 a1g - Starting SCF solution at 0.3s + Starting SCF solution at 0.1s @@ -332,24 +304,27 @@ task mp2 gradient numerical Quadratically convergent ROHF Convergence threshold : 1.000E-06 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-08 ---------------------------------------------- - #quartets = 3.700E+01 #integrals = 3.700E+01 #direct = 0.0% #cached =100.0% + #quartets = 3.700D+01 #integrals = 3.700D+01 #direct = 0.0% #cached =100.0% - Integral file = ./h2o.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 16698 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -0.9463575246 3.14E-03 3.14E-03 0.2 - 2 -0.9463585479 2.00E-07 2.00E-07 0.2 + 1 -0.9463575246 3.14D-03 3.14D-03 0.0 + 2 -0.9463585479 2.00D-07 2.00D-07 0.0 Final RHF results @@ -357,7 +332,7 @@ task mp2 gradient numerical Total SCF energy = -0.946358547943 One-electron energy = -1.682163617988 - Two-electron energy = 0.441500932190 + Two-electron energy = 0.441500932191 Nuclear repulsion energy = 0.294304137854 Time for solution = 0.0s @@ -388,33 +363,33 @@ task mp2 gradient numerical ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 1 Occ=2.000000E+00 E=-3.995809E-01 Symmetry=a1g - MO Center= 0.0E+00, 0.0E+00, 5.3E-17, r^2= 1.6E+00 + Vector 1 Occ=2.000000D+00 E=-3.995809D-01 Symmetry=a1g + MO Center= 0.0D+00, 0.0D+00, 2.8D-17, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.451664 1 H s 4 0.451664 2 H s 3 0.225752 2 H s 1 0.225752 1 H s - Vector 2 Occ=0.000000E+00 E= 3.428911E-03 Symmetry=a2u - MO Center= 0.0E+00, 0.0E+00, -1.6E-16, r^2= 2.1E+00 + Vector 2 Occ=0.000000D+00 E= 3.428911D-03 Symmetry=a2u + MO Center= 0.0D+00, 0.0D+00, 1.1D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.689058 2 H s 2 -0.689058 1 H s - 1 -0.227896 1 H s 3 0.227896 2 H s + 2 0.689058 1 H s 4 -0.689058 2 H s + 3 -0.227896 2 H s 1 0.227896 1 H s - Vector 3 Occ=0.000000E+00 E= 1.015587E+00 Symmetry=a2u - MO Center= 0.0E+00, 0.0E+00, 5.2E-15, r^2= 2.3E+00 + Vector 3 Occ=0.000000D+00 E= 1.015587D+00 Symmetry=a2u + MO Center= 0.0D+00, 0.0D+00, -1.1D-14, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.003340 2 H s 2 -1.003340 1 H s - 3 -0.928020 2 H s 1 0.928020 1 H s + 2 1.003340 1 H s 4 -1.003340 2 H s + 1 -0.928020 1 H s 3 0.928020 2 H s - Vector 4 Occ=0.000000E+00 E= 1.033669E+00 Symmetry=a1g - MO Center= 0.0E+00, 0.0E+00, -4.8E-15, r^2= 1.8E+00 + Vector 4 Occ=0.000000D+00 E= 1.033669D+00 Symmetry=a1g + MO Center= 0.0D+00, 0.0D+00, 1.1D-14, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.922298 1 H s 3 0.922298 2 H s - 2 -0.673609 1 H s 4 -0.673609 2 H s + 3 0.922298 2 H s 1 0.922298 1 H s + 4 -0.673609 2 H s 2 -0.673609 1 H s center of mass @@ -454,7 +429,7 @@ task mp2 gradient numerical 2 0 0 2 -1.058288 0.000000 5.772677 - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values NWChem MP2 Semi-direct Energy/Gradient Module --------------------------------------------- @@ -463,9 +438,6 @@ task mp2 gradient numerical H2 MP2 gradient at this geometry exposed bug in shell pair ordering - - Read molecular orbitals from ./h2o.movecs - Basis functions = 4 Molecular orbitals = 4 Frozen core = 0 @@ -477,23 +449,26 @@ task mp2 gradient numerical Use MO symmetry = F Use skeleton AO sym = T - AO/Fock/Back tols = 1.0E-09 1.0E-09 1.0E-09 + AO/Fock/Back tols = 1.0D-09 1.0D-09 1.0D-09 - GA uses MA = T GA memory limited = F + GA uses MA = F GA memory limited = T - Available: local mem= 11795432 global mem= 0 local disk=********** - 1 passes of 1: 770157 0 61. + Available: + local mem= 3.28D+07 + global mem= 3.28D+07 + local disk= 1.44D+09 + 1 passes of 1: 933224 29 29. - Semi-direct pass number 1 of 1 for RHF alpha+beta at 0.3s + Semi-direct pass number 1 of 1 for RHF alpha+beta at 0.2s Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s - Done moints_semi at 0.4s - Done maket at 0.4s - Done pijab at 0.4s - Done wijab at 0.4s - Done lai at 0.4s - The energy from the two PDM is 0.0385257259 - Done nonsep at 0.4s - Done multipass loop at 0.4s + Done moints_semi at 0.2s + Done maket at 0.2s + Done pijab at 0.2s + Done wijab at 0.2s + Done lai at 0.2s + The energy from the two PDM is 3.852572588593053E-002 + Done nonsep at 0.2s + Done multipass loop at 0.2s ------------------------------------------- @@ -508,36 +483,36 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s ------------------ - - Read molecular orbitals from ./h2o.movecs - scftype = RHF nclosed = 1 nopen = 0 variables = 3 - tolerance = 1.0E-04 + tolerance = 1.0D-04 max. iter = 100 - #quartets = 3.700E+01 #integrals = 3.700E+01 #direct = 0.0% #cached =100.0% + #quartets = 3.700D+01 #integrals = 3.700D+01 #direct = 0.0% #cached =100.0% - Integral file = ./h2o.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 16698 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + ----- linear solve (tol: 1.0E-04 prod-acc: 3.1E-09) ----- iter nbas rnorm rnorm-scal ratio time ---- ---- ----------- ----------- --------- ------- - 1 1 1.1360E-17 2.0992E-16 0.0000 0.3 + 1 1 2.2417E-17 4.1425E-16 0.0000 0.1 - CPHF converged to 2.1E-16 in 1 iters + CPHF converged to 4.1D-16 in 1 iters - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values Dipole Moments (a.u.) -------------- @@ -557,13 +532,10 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s 3 0.0006 4 0.0002 - MP2 natural orbitals output to ./h2o.mp2nos + MP2 natural orbitals output to /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.mp2nos Using symmetry - Read molecular orbitals from ./h2o.movecs - - mp2 ENERGY GRADIENTS @@ -575,7 +547,7 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.01 | + | CPU | 0.00 | 0.00 | ---------------------------------------- | WALL | 0.00 | 0.00 | ---------------------------------------- @@ -583,28 +555,29 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s Performance information ----------------------- - Timer overhead = 3.00E-06 seconds/call + Timer overhead = 3.00D-07 seconds/call - Nr. of calls CPU time (s) Wall time (s) - ------------------------- --------------------- --------------------- - Name Min Avg Max Min Avg Max Min Avg Max - mp2: moints 1 1 1 2.00E-02 2.00E-02 2.00E-02 2.59E-02 2.59E-02 2.59E-02 - mp2: maket 1 1 1 0.0 0.0 0.0 4.58E-04 4.58E-04 4.58E-04 - mp2: pijab 1 1 1 0.0 0.0 0.0 1.76E-04 1.76E-04 1.76E-04 - mp2: wijab 1 1 1 0.0 0.0 0.0 1.54E-04 1.54E-04 1.54E-04 - mp2: lai 1 1 1 0.0 0.0 0.0 1.56E-04 1.56E-04 1.56E-04 - mp2: backt 1 1 1 0.0 0.0 0.0 2.58E-04 2.58E-04 2.58E-04 - mp2: nonsep 1 1 1 3.00E-02 3.00E-02 3.00E-02 3.36E-02 3.36E-02 3.36E-02 - mp2: laifock 1 1 1 1.00E-02 1.00E-02 1.00E-02 1.14E-02 1.14E-02 1.14E-02 - mp2: cphf 1 1 1 2.00E-02 2.00E-02 2.00E-02 4.84E-02 4.84E-02 4.84E-02 - mp2: wijfock 1 1 1 1.00E-02 1.00E-02 1.00E-02 1.15E-02 1.15E-02 1.15E-02 - mp2: sep 1 1 1 2.00E-02 2.00E-02 2.00E-02 1.49E-02 1.49E-02 1.49E-02 - mp2: total 1 1 1 0.18 0.18 0.18 0.29 0.29 0.29 + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +mp2: moin 1 1 1 2.00E-3 3.00E-3 4.00E-3 2.95E-3 3.08E-3 3.13E-3 3.13E-3 0.0 0.0 0.0 +mp2: make 1 1 1 1.00E-3 1.00E-3 1.00E-3 1.30E-3 1.37E-3 1.47E-3 1.47E-3 0.0 0.0 0.0 +mp2: pija 1 1 1 0.0 0.0 0.0 3.79E-5 7.85E-5 9.30E-5 9.30E-5 0.0 0.0 0.0 +mp2: wija 1 1 1 0.0 0.0 0.0 3.60E-5 8.18E-5 9.70E-5 9.70E-5 0.0 0.0 0.0 +mp2: lai 1 1 1 0.0 7.50E-4 1.00E-3 4.60E-5 8.64E-5 9.99E-5 9.99E-5 0.0 0.0 0.0 +mp2: back 1 1 1 0.0 0.0 0.0 1.03E-4 1.04E-4 1.06E-4 1.06E-4 0.0 0.0 0.0 +mp2: nons 1 1 1 0.0 0.0 0.0 4.66E-4 4.70E-4 4.77E-4 4.77E-4 0.0 0.0 0.0 +mp2: laif 1 1 1 3.00E-3 3.00E-3 3.00E-3 2.93E-3 2.93E-3 2.93E-3 2.93E-3 0.0 0.0 0.0 +mp2: cphf 1 1 1 2.10E-2 2.30E-2 2.50E-2 6.56E-2 6.57E-2 6.57E-2 6.57E-2 0.0 0.0 0.0 +mp2: wijf 1 1 1 2.00E-3 2.25E-3 3.00E-3 3.08E-3 3.08E-3 3.08E-3 3.08E-3 0.0 0.0 0.0 +mp2: sep 1 1 1 4.00E-3 4.50E-3 5.00E-3 5.25E-3 5.25E-3 5.25E-3 5.25E-3 0.0 0.0 0.0 +mp2: tota 1 1 1 6.40E-2 6.42E-2 6.50E-2 0.15 0.15 0.15 0.15 0.0 0.0 0.0 - The average no. of pstat calls per process was 1.20E+01 with a timing overhead of 3.60E-05s + The average no. of pstat calls per process was 1.20D+01 + with a timing overhead of 3.60D-06s - Task times cpu: 0.3s wall: 0.4s + Task times cpu: 0.1s wall: 0.3s NWChem Input Module @@ -621,9 +594,9 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s Saving state for mp2 with suffix numg - ./h2o.movecs + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs - Finite difference step 3.00000E-02 + Finite difference step 3.00000D-02 Use five point formula T step 1 +2 -0.99057110 @@ -643,16 +616,10 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s Deleting state for mp2 with suffix numg - ./h2o.movecs - - - Task times cpu: 0.5s wall: 0.6s - - - NWChem Input Module - ------------------- + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs + Task times cpu: 0.2s wall: 1.1s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -663,11 +630,11 @@ Node 0 wrote 0.0 Mb in 0.0 s Agg I/O rate: 0.0 Mb/s ------------------------------ create destroy get put acc scatter gather read&inc -calls: 642 642 4313 1772 2313 1 0 0 -bytes total: 2.13e+05 7.03e+04 1.01e+05 8.00e+00 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 2880 bytes - +calls: 748 748 2174 928 930 0 0 141 +number of processes/call 1.13e+00 1.21e+00 1.04e+00 0.00e+00 0.00e+00 +bytes total: 1.23e+05 4.67e+04 2.56e+04 0.00e+00 0.00e+00 1.13e+03 +bytes remote: 7.31e+03 5.08e+03 6.08e+02 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 2080 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -676,58 +643,47 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 54 36 + maximum number of blocks 25 36 current total bytes 0 0 - maximum total bytes 1061124 15132892 - maximum total K-bytes 1062 15133 - maximum total M-bytes 2 16 + maximum total bytes 1054464 22508936 + maximum total K-bytes 1055 22509 + maximum total M-bytes 2 23 + + + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.0.1" (2001), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - R. J. Harrison, J. A. Nichols, T. P. Straatsma, M. Dupuis, E. J. Bylaska, - G. I. Fann, T. L. Windus, E. Apra, J. Anchell, D. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, B. de Jong, M. Deegan, K. Dyall, D. Elwood, - H. Fruchtl, E. Glendenning, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, - R. Kendall, R. Kobayashi, R, Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - J. Nieplocha, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, - J. van Lenthe, K. Wolinski, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.0.1" (2001), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - REFERENCES - ---------- - - Where appropriate, please cite the following reference(s) - when publishing results obtained with NWChem: - - - 1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison, - R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, - H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha, - "Parallel Computational Chemistry Made Easier: The Development of NWChem," - Int. J. Quantum Chem. Symposium 29, 475-483 (1995). - - - - Total times cpu: 0.9s wall: 1.2s + Total times cpu: 0.4s wall: 1.4s diff --git a/QA/tests/h2o-camb3lyp-pol-cdfit/h2o-camb3lyp-pol-cdfit.nw b/QA/tests/h2o-camb3lyp-pol-cdfit/h2o-camb3lyp-pol-cdfit.nw index cf39f1cb3b..d494c41b20 100644 --- a/QA/tests/h2o-camb3lyp-pol-cdfit/h2o-camb3lyp-pol-cdfit.nw +++ b/QA/tests/h2o-camb3lyp-pol-cdfit/h2o-camb3lyp-pol-cdfit.nw @@ -1,3 +1,4 @@ +echo start h2o-camb3lyp-pol-cdfit geometry units angstrom diff --git a/QA/tests/h2o-camb3lyp-pol/h2o-camb3lyp-pol.nw b/QA/tests/h2o-camb3lyp-pol/h2o-camb3lyp-pol.nw index e136aa9b7d..6af2947dcf 100644 --- a/QA/tests/h2o-camb3lyp-pol/h2o-camb3lyp-pol.nw +++ b/QA/tests/h2o-camb3lyp-pol/h2o-camb3lyp-pol.nw @@ -1,3 +1,4 @@ +echo start h2o-camb3lyp-pol geometry units angstrom diff --git a/QA/tests/h2o-cambeckehh/h2o-cambeckehh.nw b/QA/tests/h2o-cambeckehh/h2o-cambeckehh.nw index ea1270e2a4..e0edf4384e 100644 --- a/QA/tests/h2o-cambeckehh/h2o-cambeckehh.nw +++ b/QA/tests/h2o-cambeckehh/h2o-cambeckehh.nw @@ -1,3 +1,4 @@ +echo start h2o-cambeckehh geometry units angstrom diff --git a/QA/tests/h2o-campbe0/h2o-campbe0.nw b/QA/tests/h2o-campbe0/h2o-campbe0.nw index 2532c1bf00..ed95050edb 100644 --- a/QA/tests/h2o-campbe0/h2o-campbe0.nw +++ b/QA/tests/h2o-campbe0/h2o-campbe0.nw @@ -1,3 +1,4 @@ +echo start h2o-campbe0 geometry units angstrom diff --git a/QA/tests/h2o-lcpbe/h2o-lcpbe.nw b/QA/tests/h2o-lcpbe/h2o-lcpbe.nw index 17076d745b..14de57aa73 100644 --- a/QA/tests/h2o-lcpbe/h2o-lcpbe.nw +++ b/QA/tests/h2o-lcpbe/h2o-lcpbe.nw @@ -1,3 +1,4 @@ +echo start h2o-lcpbe geometry units angstrom diff --git a/QA/tests/h2o-noscf/h2o.nw b/QA/tests/h2o-noscf/h2o.nw index e81b29d5fb..d2f01ccd2a 100644 --- a/QA/tests/h2o-noscf/h2o.nw +++ b/QA/tests/h2o-noscf/h2o.nw @@ -1,3 +1,4 @@ +echo start h2o geometry units angstrom diff --git a/QA/tests/h2o/h2o.nw b/QA/tests/h2o/h2o.nw index c9d39e5165..477e364bc7 100644 --- a/QA/tests/h2o/h2o.nw +++ b/QA/tests/h2o/h2o.nw @@ -20,4 +20,4 @@ scf singlet end -task scf energy +task scf gradient diff --git a/QA/tests/h2o/h2o.out b/QA/tests/h2o/h2o.out index 0156b494f2..ec1e679509 100644 --- a/QA/tests/h2o/h2o.out +++ b/QA/tests/h2o/h2o.out @@ -20,6 +20,11 @@ basis H library 6-31g* end +scf + rohf + singlet +end + task scf gradient ================================================================================ @@ -28,7 +33,7 @@ task scf gradient - Northwest Computational Chemistry Package (NWChem) 4.0 + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ @@ -36,78 +41,43 @@ task scf gradient Pacific Northwest National Laboratory Richland, WA 99352 - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = snickers - program = /msrc/home/sohirata/nwchem/bin/LINUX/nwchem - date = Fri Jan 4 14:32:31 2002 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:21:10 2010 - compiled = Fri Jan 4 13:57:12 PST 2002 - source = /msrc/home/sohirata/nwchem + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = h2o.nw prefix = h2o. - data base = ./h2o.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -115,19 +85,19 @@ task scf gradient Memory information ------------------ - heap = 5898234 doubles = 45.0 Mbytes - stack = 3014643 doubles = 23.0 Mbytes - global = 8912900 doubles = 68.0 Mbytes (within heap+stack) - total = 8912877 doubles = 68.0 Mbytes - verify = yes - hardfail = no + heap = 655361 doubles = 5.0 Mbytes + stack = 3014657 doubles = 23.0 Mbytes + global = 5242880 doubles = 40.0 Mbytes (distinct from heap & stack) + total = 8912898 doubles = 68.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - 0 permanent = . - 0 scratch = . + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir @@ -194,6 +164,15 @@ task scf gradient 2 Stretch 1 3 0.95697 3 Bend 2 1 3 104.51124 + + XYZ format geometry + ------------------- + 3 + geometry + O 0.00000000 0.00000000 0.11715984 + H -0.75672347 0.00000000 -0.46863937 + H 0.75672347 0.00000000 -0.46863937 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -220,7 +199,7 @@ task scf gradient library name resolved from: .nwchemrc - library file name is: + library file name is: Basis "ao basis" -> "" (cartesian) ----- @@ -282,7 +261,7 @@ task scf gradient charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./h2o.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs use symmetry = T symmetry adapt = T @@ -304,7 +283,7 @@ task scf gradient b2 3 - Forming initial guess at 0.3s + Forming initial guess at 0.0s Superposition of Atomic Density Guess @@ -336,7 +315,7 @@ task scf gradient 11 a1 12 b1 13 a1 14 a1 15 a2 - Starting SCF solution at 0.4s + Starting SCF solution at 0.1s @@ -344,38 +323,41 @@ task scf gradient Quadratically convergent ROHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- - #quartets = 1.009E+03 #integrals = 5.756E+03 #direct = 0.0% #cached =100.0% + #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 16698 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9747705720 8.31E-01 3.41E-01 0.4 - 2 -76.0080998408 1.84E-01 1.02E-01 0.4 - 3 -76.0104204896 4.08E-02 2.40E-02 0.4 - 4 -76.0105383771 1.63E-03 9.29E-04 0.5 - 5 -76.0105386160 2.29E-06 9.65E-07 0.5 + 1 -75.9747705720 8.31D-01 3.41D-01 0.1 + 2 -76.0080998407 1.84D-01 1.02D-01 0.1 + 3 -76.0104204895 4.08D-02 2.40D-02 0.1 + 4 -76.0105383770 1.63D-03 9.29D-04 0.1 + 5 -76.0105386160 2.29D-06 9.65D-07 0.1 Final RHF results ------------------ - Total SCF energy = -76.010538615981 - One-electron energy = -123.058841737815 - Two-electron energy = 37.851104681637 + Total SCF energy = -76.010538615958 + One-electron energy = -123.058841737824 + Two-electron energy = 37.851104681668 Nuclear repulsion energy = 9.197198440198 - Time for solution = 0.2s + Time for solution = 0.1s @@ -415,107 +397,107 @@ task scf gradient ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 2 Occ=2.000000E+00 E=-1.341930E+00 Symmetry=a1 - MO Center= -5.3E-17, 2.2E-17, -5.6E-02, r^2= 5.0E-01 + Vector 2 Occ=2.000000D+00 E=-1.341930D+00 Symmetry=a1 + MO Center= -1.3D-16, -1.1D-17, -5.6D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475861 1 O s 6 0.439200 1 O s 1 -0.209676 1 O s - Vector 3 Occ=2.000000E+00 E=-7.070590E-01 Symmetry=b1 - MO Center= 3.3E-16, -8.6E-18, -1.0E-01, r^2= 7.7E-01 + Vector 3 Occ=2.000000D+00 E=-7.070590D-01 Symmetry=b1 + MO Center= 2.4D-16, 2.5D-18, -1.0D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.507652 1 O px 7 0.306488 1 O px - 18 0.230979 3 H s 16 -0.230979 2 H s + 16 -0.230979 2 H s 18 0.230979 3 H s - Vector 4 Occ=2.000000E+00 E=-5.710706E-01 Symmetry=a1 - MO Center= 5.1E-18, 6.2E-17, 1.7E-01, r^2= 6.9E-01 + Vector 4 Occ=2.000000D+00 E=-5.710706D-01 Symmetry=a1 + MO Center= 6.0D-17, -4.1D-19, 1.7D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.555445 1 O pz 9 0.403175 1 O pz 6 0.325537 1 O s 2 0.164592 1 O s - Vector 5 Occ=2.000000E+00 E=-4.979252E-01 Symmetry=b2 - MO Center= -2.0E-17, -5.8E-17, 9.7E-02, r^2= 6.0E-01 + Vector 5 Occ=2.000000D+00 E=-4.979252D-01 Symmetry=b2 + MO Center= 5.4D-18, -1.1D-16, 9.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639616 1 O py 8 0.511469 1 O py - Vector 6 Occ=0.000000E+00 E= 2.108019E-01 Symmetry=a1 - MO Center= -1.8E-16, 1.9E-17, -6.5E-01, r^2= 2.6E+00 + Vector 6 Occ=0.000000D+00 E= 2.108019D-01 Symmetry=a1 + MO Center= -5.6D-16, 1.5D-16, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.415543 1 O s 17 -1.041448 2 H s 19 -1.041448 3 H s 9 -0.508219 1 O pz 5 -0.217055 1 O pz - Vector 7 Occ=0.000000E+00 E= 3.042325E-01 Symmetry=b1 - MO Center= -6.1E-16, 9.3E-18, -6.2E-01, r^2= 2.7E+00 + Vector 7 Occ=0.000000D+00 E= 3.042325D-01 Symmetry=b1 + MO Center= 1.1D-16, 0.0D+00, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.395012 2 H s 19 -1.395012 3 H s 7 0.833804 1 O px 3 0.329272 1 O px - Vector 8 Occ=0.000000E+00 E= 1.022734E+00 Symmetry=b1 - MO Center= -4.9E-16, 5.1E-17, -4.7E-02, r^2= 1.4E+00 + Vector 8 Occ=0.000000D+00 E= 1.022734D+00 Symmetry=b1 + MO Center= 1.9D-16, -3.3D-20, -4.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 0.838912 2 H s 18 -0.838912 3 H s - 7 0.662617 1 O px 17 -0.459237 2 H s - 19 0.459237 3 H s 12 0.343167 1 O dxz + 18 0.838912 3 H s 16 -0.838912 2 H s + 7 -0.662617 1 O px 19 -0.459237 3 H s + 17 0.459237 2 H s 12 -0.343167 1 O dxz - Vector 9 Occ=0.000000E+00 E= 1.131842E+00 Symmetry=a1 - MO Center= -1.7E-16, -6.2E-17, 2.0E-01, r^2= 1.6E+00 + Vector 9 Occ=0.000000D+00 E= 1.131842D+00 Symmetry=a1 + MO Center= 1.6D-17, 6.4D-18, 2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.636694 1 O s 2 -0.921950 1 O s - 9 0.708674 1 O pz 18 0.548807 3 H s - 16 0.548807 2 H s 19 -0.474054 3 H s + 9 0.708674 1 O pz 16 0.548807 2 H s + 18 0.548807 3 H s 19 -0.474054 3 H s 17 -0.474054 2 H s 5 -0.419234 1 O pz 13 -0.387487 1 O dyy 15 -0.318052 1 O dzz - Vector 10 Occ=0.000000E+00 E= 1.167786E+00 Symmetry=b2 - MO Center= -3.5E-17, 1.7E-16, 1.1E-01, r^2= 1.1E+00 + Vector 10 Occ=0.000000D+00 E= 1.167786D+00 Symmetry=b2 + MO Center= 7.0D-17, -6.9D-16, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036049 1 O py 4 -0.962745 1 O py - Vector 11 Occ=0.000000E+00 E= 1.171944E+00 Symmetry=a1 - MO Center= 2.5E-16, -1.2E-16, -3.9E-02, r^2= 1.1E+00 + Vector 11 Occ=0.000000D+00 E= 1.171944D+00 Symmetry=a1 + MO Center= 5.2D-17, 7.2D-16, -3.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.761011 1 O pz 18 0.661200 3 H s - 16 0.661200 2 H s 6 -0.462714 1 O s + 5 0.761011 1 O pz 16 0.661200 2 H s + 18 0.661200 3 H s 6 -0.462714 1 O s 9 -0.370411 1 O pz 19 -0.357348 3 H s 17 -0.357348 2 H s 10 0.249351 1 O dxx - Vector 12 Occ=0.000000E+00 E= 1.380936E+00 Symmetry=b1 - MO Center= 6.1E-16, -2.6E-32, 5.7E-02, r^2= 1.4E+00 + Vector 12 Occ=0.000000D+00 E= 1.380936D+00 Symmetry=b1 + MO Center= 2.2D-16, -1.6D-21, 5.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.537091 1 O px 3 -1.037375 1 O px 19 -0.915090 3 H s 17 0.915090 2 H s - Vector 13 Occ=0.000000E+00 E= 1.434077E+00 Symmetry=a1 - MO Center= -7.2E-18, -2.5E-17, -3.9E-01, r^2= 1.4E+00 + Vector 13 Occ=0.000000D+00 E= 1.434077D+00 Symmetry=a1 + MO Center= -3.5D-16, -6.4D-17, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.574399 1 O s 2 -1.418425 1 O s - 9 -1.174649 1 O pz 19 -0.784923 3 H s - 17 -0.784923 2 H s 10 -0.644454 1 O dxx + 9 -1.174649 1 O pz 17 -0.784923 2 H s + 19 -0.784923 3 H s 10 -0.644454 1 O dxx 5 0.506383 1 O pz 15 -0.402327 1 O dzz - 16 -0.323132 2 H s 18 -0.323132 3 H s + 18 -0.323132 3 H s 16 -0.323132 2 H s - Vector 14 Occ=0.000000E+00 E= 2.020054E+00 Symmetry=a1 - MO Center= -3.4E-17, -3.7E-18, 1.6E-01, r^2= 6.2E-01 + Vector 14 Occ=0.000000D+00 E= 2.020054D+00 Symmetry=a1 + MO Center= -1.5D-18, -6.3D-18, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.008815 1 O dzz 10 -0.580615 1 O dxx 13 -0.366779 1 O dyy 6 -0.227333 1 O s - Vector 15 Occ=0.000000E+00 E= 2.033721E+00 Symmetry=a2 - MO Center= -9.6E-17, -5.5E-17, 1.2E-01, r^2= 6.1E-01 + Vector 15 Occ=0.000000D+00 E= 2.033721D+00 Symmetry=a2 + MO Center= -1.2D-16, 1.1D-18, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy @@ -559,7 +541,7 @@ task scf gradient 2 0 0 2 -4.444599 0.000000 1.960718 - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values NWChem Gradients Module ----------------------- @@ -570,9 +552,6 @@ task scf gradient Using symmetry - Read molecular orbitals from ./h2o.movecs - - RHF ENERGY GRADIENTS @@ -585,18 +564,12 @@ task scf gradient ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.16 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.00 | 0.16 | + | WALL | 0.00 | 0.01 | ---------------------------------------- - Task times cpu: 0.5s wall: 0.6s - - - NWChem Input Module - ------------------- - - + Task times cpu: 0.1s wall: 0.2s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -607,11 +580,11 @@ task scf gradient ------------------------------ create destroy get put acc scatter gather read&inc -calls: 300 300 4629 1496 1552 1 0 0 -bytes total: 1.28e+06 5.05e+05 5.67e+05 4.00e+01 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 39432 bytes - +calls: 329 329 1854 662 1054 0 0 115 +number of processes/call 1.19e+00 1.23e+00 1.10e+00 0.00e+00 0.00e+00 +bytes total: 9.10e+05 3.37e+05 1.43e+05 0.00e+00 0.00e+00 9.20e+02 +bytes remote: 1.13e+05 5.23e+04 4.22e+04 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 26048 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -620,58 +593,47 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 33 29 + maximum number of blocks 19 29 current total bytes 0 0 - maximum total bytes 1099696 18354140 - maximum total K-bytes 1100 18355 - maximum total M-bytes 2 19 + maximum total bytes 1059848 22509336 + maximum total K-bytes 1060 22510 + maximum total M-bytes 2 23 + + + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.0.1" (2001), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - R. J. Harrison, J. A. Nichols, T. P. Straatsma, M. Dupuis, E. J. Bylaska, - G. I. Fann, T. L. Windus, E. Apra, J. Anchell, D. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, B. de Jong, M. Deegan, K. Dyall, D. Elwood, - H. Fruchtl, E. Glendenning, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, - R. Kendall, R. Kobayashi, R, Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - J. Nieplocha, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, - J. van Lenthe, K. Wolinski, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.0.1" (2001), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - REFERENCES - ---------- - - Where appropriate, please cite the following reference(s) - when publishing results obtained with NWChem: - - - 1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison, - R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, - H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha, - "Parallel Computational Chemistry Made Easier: The Development of NWChem," - Int. J. Quantum Chem. Symposium 29, 475-483 (1995). - - - - Total times cpu: 0.7s wall: 0.8s + Total times cpu: 0.1s wall: 0.2s diff --git a/QA/tests/h2o_bnl/h2o_bnl.nw b/QA/tests/h2o_bnl/h2o_bnl.nw index 05701295d5..0a9ea922be 100644 --- a/QA/tests/h2o_bnl/h2o_bnl.nw +++ b/QA/tests/h2o_bnl/h2o_bnl.nw @@ -1,3 +1,4 @@ +echo start h2o_bnl geometry noautoz noautosym units angstrom diff --git a/QA/tests/h2o_bnl2007_tddft/h2o.nw b/QA/tests/h2o_bnl2007_tddft/h2o.nw index d576ad29e1..c23d8d6417 100644 --- a/QA/tests/h2o_bnl2007_tddft/h2o.nw +++ b/QA/tests/h2o_bnl2007_tddft/h2o.nw @@ -1,3 +1,4 @@ +echo start h2o geometry noautoz noautosym units angstrom diff --git a/QA/tests/h2o_dk/h2o_dk.nw b/QA/tests/h2o_dk/h2o_dk.nw index 50b8039238..aa0974a90d 100644 --- a/QA/tests/h2o_dk/h2o_dk.nw +++ b/QA/tests/h2o_dk/h2o_dk.nw @@ -1,3 +1,4 @@ +echo start h2o geometry units bohr diff --git a/QA/tests/h2o_dk/h2o_dk.out b/QA/tests/h2o_dk/h2o_dk.out index a8c2f76c24..82babc5075 100644 --- a/QA/tests/h2o_dk/h2o_dk.out +++ b/QA/tests/h2o_dk/h2o_dk.out @@ -1,89 +1,123 @@ - argument 1 = h2o_dk - Unable to open h2o_dk --- appending .nw + argument 1 = h2o_dk.nw + + + +============================== echo of input deck ============================== +echo +start h2o + +geometry units bohr + symmetry c2v + O 0.000000000 0.000000000 -0.009000000 + H 1.515260000 0.000000000 -1.058900000 + H -1.515260000 0.000000000 -1.058900000 +end + +basis spherical + O S; 7816.540000000 0.002031000 + 1175.820000000 0.015436000 + 273.188000000 0.073771000 + 81.169600000 0.247606000 + 27.183600000 0.611832000 + 3.413600000 0.241205000 + O S; 9.532200000 1.000000000 + O S; 0.939800000 1.000000000 + O S; 0.284600000 1.000000000 + O P; 35.183200000 0.019580000 + 7.904000000 0.124189000 + 2.305100000 0.394727000 + 0.717100000 0.627375000 + O P; 0.213700000 1.000000000 + H S; 19.240600000 0.032828000 + 2.899200000 0.231208000 + 0.653400000 0.817238000 + H S; 0.177600000 1.000000000 +end + +scf + thresh 1.0d-8 +end + +relativistic + douglas-kroll on dkh + clight 137.036d0 +end + +task scf + +task scf gradient + +relativistic + douglas-kroll dkfull +end + +scf +end + +task scf + +relativistic + douglas-kroll off +end + +scf +end + +task scf + + +================================================================================ + + - - - Northwest Computational Chemistry Package (NWChem) 3.3.1 - -------------------------------------------------------- - - + + + Northwest Computational Chemistry Package (NWChem) 6.0 + ------------------------------------------------------ + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = clipper - program = nwchem - date = Mon May 8 14:11:27 2000 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:21:47 2010 - compiled = Mon May 8 12:31:41 PDT 2000 - source = /msrc/home/bert/nwchem + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = h2o_dk.nw prefix = h2o. - data base = ./h2o.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -91,50 +125,53 @@ Memory information ------------------ - heap = 8847361 doubles = 70.8 Mbytes - stack = 2949121 doubles = 23.6 Mbytes - global = 11796491 doubles = 94.4 Mbytes (within heap+stack) - total = 11796482 doubles = 94.4 Mbytes - verify = yes - hardfail = no + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + + Turning off AUTOSYM since + SYMMETRY directive was detected! + ------ auto-z ------ - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.20998000 2 H 1.0000 1.51526000 0.00000000 -0.83992000 3 H 1.0000 -1.51526000 0.00000000 -0.83992000 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.0093611301 @@ -143,32 +180,41 @@ X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.97551 2 Stretch 1 3 0.97551 3 Bend 2 1 3 110.56503 - + + + XYZ format geometry + ------------------- + 3 + geometry + O 0.00000000 0.00000000 0.11111664 + H 0.80184112 0.00000000 -0.44446655 + H -0.80184112 0.00000000 -0.44446655 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -194,6 +240,9 @@ + library name resolved from: .nwchemrc + library file name is: + Basis "ao basis" -> "" (spherical) ----- O (Oxygen) @@ -206,20 +255,20 @@ 1 S 8.11696000E+01 0.247606 1 S 2.71836000E+01 0.611832 1 S 3.41360000E+00 0.241205 - + 2 S 9.53220000E+00 1.000000 - + 3 S 9.39800000E-01 1.000000 - + 4 S 2.84600000E-01 1.000000 - + 5 P 3.51832000E+01 0.019580 5 P 7.90400000E+00 0.124189 5 P 2.30510000E+00 0.394727 5 P 7.17100000E-01 0.627375 - + 6 P 2.13700000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -227,9 +276,9 @@ 1 S 1.92406000E+01 0.032828 1 S 2.89920000E+00 0.231208 1 S 6.53400000E-01 0.817238 - + 2 S 1.77600000E-01 1.000000 - + Summary of "ao basis" -> "" (spherical) @@ -251,8 +300,8 @@ The speed of light used in the relativistic calculations is 137.0360000000au. NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 14 @@ -262,7 +311,7 @@ The speed of light used in the relativistic calculations is 137.0360000000au. charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./h2o.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs use symmetry = T symmetry adapt = T @@ -277,21 +326,21 @@ The speed of light used in the relativistic calculations is 137.0360000000au. Symmetry analysis of basis -------------------------- - + a1 8 a2 0 b1 4 b2 2 - - Forming initial guess at 2.6s - + Forming initial guess at 0.1s + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.77169570 - + Non-variational initial energy ------------------------------ @@ -300,23 +349,23 @@ The speed of light used in the relativistic calculations is 137.0360000000au. 2-e energy = 36.620858 HOMO = -0.461581 LUMO = 0.124801 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b2 9 a1 10 b1 11 a1 12 b1 13 a1 14 a1 - - Starting SCF solution at 5.1s + + Starting SCF solution at 0.1s @@ -324,7 +373,7 @@ The speed of light used in the relativistic calculations is 137.0360000000au. Quadratically convergent ROHF Convergence threshold : 1.000E-08 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- @@ -332,47 +381,50 @@ The speed of light used in the relativistic calculations is 137.0360000000au. #quartets = 1.009D+03 #integrals = 1.993D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 16698 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0250215608 7.72D-01 4.26D-01 4.0 - 2 -76.0563744486 1.88D-01 1.07D-01 6.0 - 3 -76.0590662326 2.35D-02 1.38D-02 6.9 - 4 -76.0591332023 2.56D-04 1.04D-04 7.9 - 5 -76.0591332061 1.52D-08 9.26D-09 9.0 - 6 -76.0591332061 3.05D-10 1.32D-10 10.0 + 1 -76.0250215608 7.72D-01 4.26D-01 0.1 + 2 -76.0563744486 1.88D-01 1.07D-01 0.1 + 3 -76.0590662325 2.35D-02 1.38D-02 0.2 + 4 -76.0591332023 2.56D-04 1.04D-04 0.2 + 5 -76.0591332061 1.52D-08 9.26D-09 0.2 + 6 -76.0591332061 3.05D-10 1.32D-10 0.2 Final RHF results ------------------ - Total SCF energy = -76.059133206140 - One-electron energy = -122.755877524446 - Two-electron energy = 37.687383188209 + Total SCF energy = -76.059133206133 + One-electron energy = -122.755877524460 + Two-electron energy = 37.687383188230 Nuclear repulsion energy = 9.009361130096 - Time for solution = 7.2s + Time for solution = 0.2s + - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b2 9 a1 10 b1 11 a1 12 b1 13 a1 14 a1 - + Final eigenvalues ----------------- @@ -391,109 +443,119 @@ The speed of light used in the relativistic calculations is 137.0360000000au. 12 1.2269 13 1.6495 14 42.8435 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.347682D+00 Symmetry=a1 - MO Center= 1.0D-16, 1.2D-16, -6.1D-02, r^2= 5.1D-01 + MO Center= -1.2D-16, -5.2D-17, -6.1D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.513042 1 O s 4 0.459046 1 O s 2 -0.180481 1 O s - + Vector 3 Occ=2.000000D+00 E=-7.168761D-01 Symmetry=b1 - MO Center= 4.4D-16, 5.6D-32, -9.7D-02, r^2= 8.1D-01 + MO Center= -2.2D-16, 1.5D-32, -9.7D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.569274 1 O px 11 0.253139 2 H s - 13 -0.253139 3 H s 8 0.178664 1 O px - + 5 0.569274 1 O px 13 -0.253139 3 H s + 11 0.253139 2 H s 8 0.178664 1 O px + Vector 4 Occ=2.000000D+00 E=-5.528522D-01 Symmetry=a1 - MO Center= -7.6D-16, -3.1D-17, 2.0D-01, r^2= 7.0D-01 + MO Center= 2.3D-17, -1.0D-33, 2.0D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633173 1 O pz 10 0.338611 1 O pz 4 0.249025 1 O s 3 0.189093 1 O s - + Vector 5 Occ=2.000000D+00 E=-5.021817D-01 Symmetry=b2 - MO Center= -9.9D-33, -1.8D-16, 1.1D-01, r^2= 6.3D-01 + MO Center= 1.2D-31, -1.5D-17, 1.1D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.727737 1 O py 9 0.410223 1 O py - + Vector 6 Occ=0.000000D+00 E= 2.137947D-01 Symmetry=a1 - MO Center= 7.8D-16, 6.1D-17, -4.6D-01, r^2= 2.5D+00 + MO Center= 8.9D-16, -6.0D-16, -4.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.225552 1 O s 12 -1.036122 2 H s 14 -1.036122 3 H s 10 -0.495203 1 O pz 7 -0.263751 1 O pz - + Vector 7 Occ=0.000000D+00 E= 3.062298D-01 Symmetry=b1 - MO Center= -3.3D-16, 0.0D+00, -6.0D-01, r^2= 2.5D+00 + MO Center= -7.8D-16, 2.5D-32, -6.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.533800 2 H s 14 -1.533800 3 H s - 8 -1.044487 1 O px 5 -0.404440 1 O px - + 14 1.533800 3 H s 12 -1.533800 2 H s + 8 1.044487 1 O px 5 0.404440 1 O px + Vector 8 Occ=0.000000D+00 E= 8.673953D-01 Symmetry=b2 - MO Center= -9.2D-30, -2.4D-14, 1.1D-01, r^2= 1.5D+00 + MO Center= -4.8D-29, 1.7D-14, 1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.084373 1 O py 6 -0.902522 1 O py - + Vector 9 Occ=0.000000D+00 E= 8.915754D-01 Symmetry=a1 - MO Center= 2.0D-15, 1.8D-14, 4.0D-01, r^2= 1.5D+00 + MO Center= -1.0D-17, -1.2D-14, 4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.285523 1 O pz 7 -0.869210 1 O pz - 4 -0.349408 1 O s 14 0.241989 3 H s - 12 0.241989 2 H s 13 0.161633 3 H s + 4 -0.349408 1 O s 12 0.241989 2 H s + 14 0.241989 3 H s 13 0.161633 3 H s 11 0.161633 2 H s - + Vector 10 Occ=0.000000D+00 E= 9.431577D-01 Symmetry=b1 - MO Center= -2.0D-15, 5.0D-32, 3.8D-01, r^2= 1.6D+00 + MO Center= -2.4D-16, -1.2D-31, 3.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.716082 1 O px 11 -0.571318 2 H s 13 0.571318 3 H s 5 -0.541316 1 O px 12 -0.419625 2 H s 14 0.419625 3 H s - + Vector 11 Occ=0.000000D+00 E= 1.169019D+00 Symmetry=a1 - MO Center= -2.8D-16, 3.5D-15, -4.9D-01, r^2= 1.3D+00 + MO Center= 6.9D-16, -2.4D-15, -4.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.990605 3 H s 11 0.990605 2 H s - 12 -0.615176 2 H s 14 -0.615176 3 H s + 11 0.990605 2 H s 13 0.990605 3 H s + 14 -0.615176 3 H s 12 -0.615176 2 H s 7 0.374316 1 O pz 3 -0.309120 1 O s 4 0.181269 1 O s - + Vector 12 Occ=0.000000D+00 E= 1.226910D+00 Symmetry=b1 - MO Center= 1.8D-16, 9.9D-32, -3.8D-01, r^2= 1.5D+00 + MO Center= -2.8D-16, 6.4D-31, -3.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.276757 2 H s 14 -1.276757 3 H s - 8 -0.971510 1 O px 5 0.846437 1 O px - 13 0.805200 3 H s 11 -0.805200 2 H s - + 14 1.276757 3 H s 12 -1.276757 2 H s + 8 0.971510 1 O px 5 -0.846437 1 O px + 13 -0.805200 3 H s 11 0.805200 2 H s + Vector 13 Occ=0.000000D+00 E= 1.649526D+00 Symmetry=a1 - MO Center= 4.7D-16, 2.6D-15, -6.7D-02, r^2= 1.2D+00 + MO Center= -2.6D-16, -1.7D-15, -6.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.841102 1 O s 3 -1.964285 1 O s - 12 -0.673538 2 H s 14 -0.673538 3 H s - 10 -0.638547 1 O pz 13 -0.297775 3 H s - 11 -0.297775 2 H s 2 0.249817 1 O s - + 14 -0.673538 3 H s 12 -0.673538 2 H s + 10 -0.638547 1 O pz 11 -0.297775 2 H s + 13 -0.297775 3 H s 2 0.249817 1 O s + Vector 14 Occ=0.000000D+00 E= 4.284350D+01 Symmetry=a1 - MO Center= -2.2D-19, -1.2D-19, 1.1D-01, r^2= 4.5D-02 + MO Center= -8.7D-19, -1.7D-18, 1.1D-01, r^2= 4.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.877882 1 O s 1 -1.730000 1 O s 3 -0.392444 1 O s 4 0.347417 1 O s - - + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.09248055 + + moments of inertia (a.u.) + ------------------ + 1.973174882926 0.000000000000 0.000000000000 + 0.000000000000 6.601133219504 0.000000000000 + 0.000000000000 0.000000000000 4.627958336578 + Mulliken analysis of the total density -------------------------------------- @@ -502,40 +564,40 @@ The speed of light used in the relativistic calculations is 137.0360000000au. 1 O 8 8.79 1.14 0.86 0.92 0.94 3.47 1.47 2 H 1 0.60 0.48 0.13 3 H 1 0.60 0.48 0.13 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.012162 0.000000 0.000000 - + 2 2 0 0 -2.887956 0.000000 4.592026 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.525831 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.777192 0.000000 1.763664 - - - Parallel integral file used 1 records with 0 large values - Task times cpu: 9.7s wall: 11.3s - - + Parallel integral file used 4 records with 0 large values + + + Task times cpu: 0.2s wall: 0.3s + + NWChem Input Module ------------------- - - + + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 14 @@ -544,8 +606,8 @@ The speed of light used in the relativistic calculations is 137.0360000000au. open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o.movecs - output vectors = ./h2o.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs use symmetry = T symmetry adapt = T @@ -560,28 +622,25 @@ The speed of light used in the relativistic calculations is 137.0360000000au. Symmetry analysis of basis -------------------------- - + a1 8 a2 0 b1 4 b2 2 - + The SCF is already converged - Total SCF energy = -76.059133206140 + Total SCF energy = -76.059133206133 NWChem Gradients Module ----------------------- - - + + wavefunction = RHF Using symmetry - - Read molecular orbitals from ./h2o.movecs - Douglas-Kroll gradients ----------------------- @@ -592,8 +651,8 @@ The speed of light used in the relativistic calculations is 137.0360000000au. NWChem Numerical Gradients Module --------------------------------- - - + + No. of totally-symmetric internal modes = 2 Finite difference step 1.00000D-02 @@ -614,8 +673,8 @@ The speed of light used in the relativistic calculations is 137.0360000000au. 1 O 0.000000 0.000000 0.209980 0.000000 0.000000 0.000064 2 H 1.515260 0.000000 -0.839920 0.000046 0.000000 -0.000032 3 H -1.515260 0.000000 -0.839920 -0.000046 0.000000 -0.000032 - - + + RHF ENERGY GRADIENTS @@ -625,22 +684,22 @@ The speed of light used in the relativistic calculations is 137.0360000000au. 1 O 0.000000 0.000000 0.209980 0.000000 0.000000 0.029212 2 H 1.515260 0.000000 -0.839920 0.018867 0.000000 -0.014606 3 H -1.515260 0.000000 -0.839920 -0.018867 0.000000 -0.014606 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 4.45 | 0.74 | + | CPU | 0.09 | 0.01 | ---------------------------------------- - | WALL | 4.60 | 0.75 | + | WALL | 0.11 | 0.01 | ---------------------------------------- - Task times cpu: 5.4s wall: 5.6s - - + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - + + Douglas-Kroll integrals are switched on ! @@ -649,8 +708,8 @@ including cross-product terms will be computed. NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 14 @@ -659,8 +718,8 @@ including cross-product terms will be computed. open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o.movecs - output vectors = ./h2o.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs use symmetry = T symmetry adapt = T @@ -675,39 +734,36 @@ including cross-product terms will be computed. Symmetry analysis of basis -------------------------- - + a1 8 a2 0 b1 4 b2 2 - - - Forming initial guess at 19.8s - Read molecular orbitals from ./h2o.movecs + Forming initial guess at 0.5s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b2 9 a1 10 b1 11 a1 12 b1 13 a1 14 a1 - - Starting SCF solution at 19.9s + + Starting SCF solution at 0.5s @@ -715,7 +771,7 @@ including cross-product terms will be computed. Quadratically convergent ROHF Convergence threshold : 1.000E-08 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- @@ -723,43 +779,46 @@ including cross-product terms will be computed. #quartets = 1.009D+03 #integrals = 1.993D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 16698 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0591316390 2.40D-06 1.42D-06 18.6 - 2 -76.0591316390 4.10D-10 2.41D-10 20.1 + 1 -76.0591316390 2.40D-06 1.42D-06 0.4 + 2 -76.0591316390 4.10D-10 2.41D-10 0.4 Final RHF results ------------------ - Total SCF energy = -76.059131638965 - One-electron energy = -122.755872242100 - Two-electron energy = 37.687379473038 + Total SCF energy = -76.059131638959 + One-electron energy = -122.755872242114 + Two-electron energy = 37.687379473059 Nuclear repulsion energy = 9.009361130096 - Time for solution = 3.1s + Time for solution = 0.1s + - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b2 9 a1 10 b1 11 a1 12 b1 13 a1 14 a1 - + Final eigenvalues ----------------- @@ -778,109 +837,119 @@ including cross-product terms will be computed. 12 1.2269 13 1.6495 14 42.8435 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.347682D+00 Symmetry=a1 - MO Center= 8.9D-17, 1.2D-16, -6.1D-02, r^2= 5.1D-01 + MO Center= -1.2D-16, -5.2D-17, -6.1D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.513042 1 O s 4 0.459046 1 O s 2 -0.180481 1 O s - + Vector 3 Occ=2.000000D+00 E=-7.168762D-01 Symmetry=b1 - MO Center= -4.9D-17, 2.1D-48, -9.7D-02, r^2= 8.1D-01 + MO Center= 1.3D-16, -1.4D-48, -9.7D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.569274 1 O px 11 0.253140 2 H s 13 -0.253140 3 H s 8 0.178665 1 O px - + Vector 4 Occ=2.000000D+00 E=-5.528522D-01 Symmetry=a1 - MO Center= 3.7D-16, -3.1D-17, 2.0D-01, r^2= 7.0D-01 + MO Center= 8.7D-19, 1.1D-22, 2.0D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633173 1 O pz 10 0.338612 1 O pz 4 0.249025 1 O s 3 0.189093 1 O s - + Vector 5 Occ=2.000000D+00 E=-5.021816D-01 Symmetry=b2 - MO Center= -6.3D-34, -1.8D-16, 1.1D-01, r^2= 6.3D-01 + MO Center= 1.2D-31, -1.5D-17, 1.1D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.727737 1 O py 9 0.410223 1 O py - + Vector 6 Occ=0.000000D+00 E= 2.137947D-01 Symmetry=a1 - MO Center= 0.0D+00, 6.1D-17, -4.6D-01, r^2= 2.5D+00 + MO Center= 0.0D+00, 3.0D-17, -4.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.225552 1 O s 12 -1.036122 2 H s 14 -1.036122 3 H s 10 -0.495203 1 O pz 7 -0.263751 1 O pz - + Vector 7 Occ=0.000000D+00 E= 3.062298D-01 Symmetry=b1 - MO Center= -1.0D-15, -4.9D-32, -6.0D-01, r^2= 2.5D+00 + MO Center= 1.1D-16, 4.9D-32, -6.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -1.533800 3 H s 12 1.533800 2 H s - 8 -1.044487 1 O px 5 -0.404440 1 O px - + 12 -1.533800 2 H s 14 1.533800 3 H s + 8 1.044487 1 O px 5 0.404440 1 O px + Vector 8 Occ=0.000000D+00 E= 8.673955D-01 Symmetry=b2 - MO Center= -8.5D-30, -2.4D-14, 1.1D-01, r^2= 1.5D+00 + MO Center= -4.7D-29, 1.6D-14, 1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.084373 1 O py 6 -0.902523 1 O py - + Vector 9 Occ=0.000000D+00 E= 8.915756D-01 Symmetry=a1 - MO Center= 2.0D-15, 1.8D-14, 4.0D-01, r^2= 1.5D+00 + MO Center= -1.0D-17, -1.2D-14, 4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.285523 1 O pz 7 -0.869210 1 O pz - 4 -0.349407 1 O s 14 0.241989 3 H s - 12 0.241989 2 H s 13 0.161634 3 H s + 4 -0.349407 1 O s 12 0.241989 2 H s + 14 0.241989 3 H s 13 0.161634 3 H s 11 0.161634 2 H s - + Vector 10 Occ=0.000000D+00 E= 9.431578D-01 Symmetry=b1 - MO Center= -2.0D-15, 4.9D-32, 3.8D-01, r^2= 1.6D+00 + MO Center= -1.4D-16, -2.5D-32, 3.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.716081 1 O px 11 -0.571318 2 H s 13 0.571318 3 H s 5 -0.541315 1 O px 12 -0.419624 2 H s 14 0.419624 3 H s - + Vector 11 Occ=0.000000D+00 E= 1.169019D+00 Symmetry=a1 - MO Center= 2.8D-17, 3.5D-15, -4.9D-01, r^2= 1.3D+00 + MO Center= -9.4D-17, -2.4D-15, -4.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.990604 2 H s 13 0.990604 3 H s + 13 0.990604 3 H s 11 0.990604 2 H s 12 -0.615176 2 H s 14 -0.615176 3 H s 7 0.374317 1 O pz 3 -0.309121 1 O s 4 0.181269 1 O s - + Vector 12 Occ=0.000000D+00 E= 1.226910D+00 Symmetry=b1 - MO Center= 1.9D-16, 4.9D-32, -3.8D-01, r^2= 1.5D+00 + MO Center= 1.5D-16, -4.9D-32, -3.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.276757 2 H s 14 -1.276757 3 H s 8 -0.971511 1 O px 5 0.846437 1 O px - 13 0.805199 3 H s 11 -0.805199 2 H s - + 11 -0.805199 2 H s 13 0.805199 3 H s + Vector 13 Occ=0.000000D+00 E= 1.649526D+00 Symmetry=a1 - MO Center= -8.3D-17, 2.6D-15, -6.7D-02, r^2= 1.2D+00 + MO Center= 2.8D-17, -1.7D-15, -6.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.841102 1 O s 3 -1.964285 1 O s - 14 -0.673538 3 H s 12 -0.673538 2 H s - 10 -0.638547 1 O pz 13 -0.297775 3 H s - 11 -0.297775 2 H s 2 0.249817 1 O s - + 12 -0.673538 2 H s 14 -0.673538 3 H s + 10 -0.638547 1 O pz 11 -0.297775 2 H s + 13 -0.297775 3 H s 2 0.249817 1 O s + Vector 14 Occ=0.000000D+00 E= 4.284350D+01 Symmetry=a1 - MO Center= 2.4D-18, -1.2D-19, 1.1D-01, r^2= 4.5D-02 + MO Center= 0.0D+00, -1.7D-18, 1.1D-01, r^2= 4.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.877882 1 O s 1 -1.730000 1 O s 3 -0.392444 1 O s 4 0.347417 1 O s - - + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.09248055 + + moments of inertia (a.u.) + ------------------ + 1.973174882926 0.000000000000 0.000000000000 + 0.000000000000 6.601133219504 0.000000000000 + 0.000000000000 0.000000000000 4.627958336578 + Mulliken analysis of the total density -------------------------------------- @@ -889,40 +958,40 @@ including cross-product terms will be computed. 1 O 8 8.79 1.14 0.86 0.92 0.94 3.47 1.47 2 H 1 0.60 0.48 0.13 3 H 1 0.60 0.48 0.13 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.012162 0.000000 0.000000 - + 2 2 0 0 -2.887957 0.000000 4.592026 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.525832 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.777193 0.000000 1.763664 - - - Parallel integral file used 1 records with 0 large values - Task times cpu: 4.6s wall: 4.9s - - + Parallel integral file used 4 records with 0 large values + + + Task times cpu: 0.1s wall: 0.2s + + NWChem Input Module ------------------- - - + + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 14 @@ -931,8 +1000,8 @@ including cross-product terms will be computed. open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o.movecs - output vectors = ./h2o.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs use symmetry = T symmetry adapt = T @@ -947,39 +1016,36 @@ including cross-product terms will be computed. Symmetry analysis of basis -------------------------- - + a1 8 a2 0 b1 4 b2 2 - - - Forming initial guess at 23.3s - Read molecular orbitals from ./h2o.movecs + Forming initial guess at 0.6s Loading old vectors from job with title : - + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b2 9 a1 10 b1 11 a1 12 b1 13 a1 14 a1 - - Starting SCF solution at 23.4s + + Starting SCF solution at 0.6s @@ -987,7 +1053,7 @@ including cross-product terms will be computed. Quadratically convergent ROHF Convergence threshold : 1.000E-08 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- @@ -995,45 +1061,48 @@ including cross-product terms will be computed. #quartets = 1.009D+03 #integrals = 1.993D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 16698 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -76.0093441213 4.85D-01 4.67D-01 20.6 - 2 -76.0098351403 1.01D-02 7.98D-03 20.7 - 3 -76.0098376560 6.11D-05 4.10D-05 20.8 - 4 -76.0098376568 1.13D-09 5.47D-10 20.9 + 1 -76.0093441212 4.85D-01 4.67D-01 0.5 + 2 -76.0098351403 1.01D-02 7.98D-03 0.5 + 3 -76.0098376560 6.11D-05 4.10D-05 0.5 + 4 -76.0098376568 1.13D-09 5.47D-10 0.5 Final RHF results ------------------ - Total SCF energy = -76.009837656820 - One-electron energy = -122.684866787841 - Two-electron energy = 37.665668000925 + Total SCF energy = -76.009837656787 + One-electron energy = -122.684866787836 + Two-electron energy = 37.665668000952 Nuclear repulsion energy = 9.009361130096 - Time for solution = 0.6s + Time for solution = 0.0s + - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b2 9 a1 10 b1 11 a1 12 b1 13 a1 14 a1 - + Final eigenvalues ----------------- @@ -1052,109 +1121,119 @@ including cross-product terms will be computed. 12 1.2271 13 1.6522 14 43.3291 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.345950D+00 Symmetry=a1 - MO Center= 9.7D-17, 1.3D-16, -6.2D-02, r^2= 5.1D-01 + MO Center= -1.1D-16, -5.5D-17, -6.2D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.511096 1 O s 4 0.460447 1 O s 2 -0.181527 1 O s - + Vector 3 Occ=2.000000D+00 E=-7.172299D-01 Symmetry=b1 - MO Center= -6.9D-17, -2.4D-36, -9.7D-02, r^2= 8.1D-01 + MO Center= 1.5D-16, -4.2D-36, -9.7D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.569277 1 O px 11 0.253144 2 H s 13 -0.253144 3 H s 8 0.178846 1 O px - + Vector 4 Occ=2.000000D+00 E=-5.529641D-01 Symmetry=a1 - MO Center= 4.3D-18, 7.5D-35, 2.0D-01, r^2= 7.0D-01 + MO Center= 4.3D-18, 1.1D-19, 2.0D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.633272 1 O pz 10 0.338846 1 O pz 4 0.249763 1 O s 3 0.188614 1 O s - + Vector 5 Occ=2.000000D+00 E=-5.024749D-01 Symmetry=b2 - MO Center= -1.4D-32, -1.7D-16, 1.1D-01, r^2= 6.3D-01 + MO Center= 1.2D-31, -1.5D-17, 1.1D-01, r^2= 6.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.727677 1 O py 9 0.410295 1 O py - + Vector 6 Occ=0.000000D+00 E= 2.140351D-01 Symmetry=a1 - MO Center= 0.0D+00, 3.9D-17, -4.6D-01, r^2= 2.5D+00 + MO Center= 1.1D-16, 4.3D-17, -4.6D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.227709 1 O s 12 -1.036679 2 H s 14 -1.036679 3 H s 10 -0.494984 1 O pz 7 -0.263428 1 O pz - + Vector 7 Occ=0.000000D+00 E= 3.061493D-01 Symmetry=b1 - MO Center= -2.2D-16, 0.0D+00, -6.0D-01, r^2= 2.5D+00 + MO Center= -3.3D-16, -2.5D-32, -6.0D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 -1.533864 3 H s 12 1.533864 2 H s - 8 -1.044590 1 O px 5 -0.404332 1 O px - + 14 1.533864 3 H s 12 -1.533864 2 H s + 8 1.044590 1 O px 5 0.404332 1 O px + Vector 8 Occ=0.000000D+00 E= 8.675501D-01 Symmetry=b2 - MO Center= -8.6D-30, -2.4D-14, 1.1D-01, r^2= 1.5D+00 + MO Center= -4.7D-29, 1.6D-14, 1.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.084346 1 O py 6 -0.902571 1 O py - + Vector 9 Occ=0.000000D+00 E= 8.917930D-01 Symmetry=a1 - MO Center= 1.7D-18, 1.8D-14, 4.0D-01, r^2= 1.5D+00 + MO Center= 2.4D-17, -1.2D-14, 4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.285948 1 O pz 7 -0.869352 1 O pz 4 -0.351484 1 O s 14 0.242860 3 H s 12 0.242860 2 H s 13 0.161463 3 H s 11 0.161463 2 H s - + Vector 10 Occ=0.000000D+00 E= 9.432639D-01 Symmetry=b1 - MO Center= -6.9D-17, 3.9D-33, 3.8D-01, r^2= 1.6D+00 + MO Center= 0.0D+00, 2.0D-31, 3.8D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.715716 1 O px 11 -0.571570 2 H s 13 0.571570 3 H s 5 -0.541094 1 O px - 12 -0.419145 2 H s 14 0.419145 3 H s - + 14 0.419145 3 H s 12 -0.419145 2 H s + Vector 11 Occ=0.000000D+00 E= 1.169314D+00 Symmetry=a1 - MO Center= 8.7D-17, 3.5D-15, -4.9D-01, r^2= 1.3D+00 + MO Center= -2.5D-16, -2.3D-15, -4.9D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.991175 3 H s 11 0.991175 2 H s - 12 -0.613645 2 H s 14 -0.613645 3 H s + 14 -0.613645 3 H s 12 -0.613645 2 H s 7 0.373890 1 O pz 3 -0.306101 1 O s 4 0.175753 1 O s - + Vector 12 Occ=0.000000D+00 E= 1.227067D+00 Symmetry=b1 - MO Center= 4.3D-16, 1.7D-31, -3.8D-01, r^2= 1.5D+00 + MO Center= 6.9D-17, -9.9D-32, -3.8D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 1.276858 2 H s 14 -1.276858 3 H s 8 -0.972011 1 O px 5 0.846628 1 O px 11 -0.805017 2 H s 13 0.805017 3 H s - + Vector 13 Occ=0.000000D+00 E= 1.652202D+00 Symmetry=a1 - MO Center= 4.4D-16, 2.6D-15, -6.7D-02, r^2= 1.2D+00 + MO Center= 2.6D-16, -1.7D-15, -6.7D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.840154 1 O s 3 -1.965799 1 O s 12 -0.673846 2 H s 14 -0.673846 3 H s 10 -0.637520 1 O pz 13 -0.295991 3 H s 11 -0.295991 2 H s 2 0.251807 1 O s - + Vector 14 Occ=0.000000D+00 E= 4.332907D+01 Symmetry=a1 - MO Center= -4.1D-18, -1.0D-18, 1.1D-01, r^2= 4.5D-02 + MO Center= -1.1D-18, -1.0D-18, 1.1D-01, r^2= 4.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.876660 1 O s 1 -1.731320 1 O s 3 -0.390427 1 O s 4 0.345912 1 O s - - + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.09248055 + + moments of inertia (a.u.) + ------------------ + 1.973174882926 0.000000000000 0.000000000000 + 0.000000000000 6.601133219504 0.000000000000 + 0.000000000000 0.000000000000 4.627958336578 + Mulliken analysis of the total density -------------------------------------- @@ -1163,36 +1242,30 @@ including cross-product terms will be computed. 1 O 8 8.79 1.13 0.86 0.92 0.94 3.47 1.47 2 H 1 0.60 0.48 0.13 3 H 1 0.60 0.48 0.13 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -1.014188 0.000000 0.000000 - + 2 2 0 0 -2.889052 0.000000 4.592026 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.528187 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.779794 0.000000 1.763664 - - - Parallel integral file used 1 records with 0 large values - Task times cpu: 0.8s wall: 1.0s - - - NWChem Input Module - ------------------- - - + Parallel integral file used 4 records with 0 large values + + + Task times cpu: 0.1s wall: 0.1s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1203,11 +1276,11 @@ including cross-product terms will be computed. ------------------------------ create destroy get put acc scatter gather read&inc -calls: 1218 1218 8.25e+05 8.21e+05 8.52e+04 1 0 0 -bytes total: 1.70e+07 9.91e+06 6.02e+06 4.00e+01 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 72536 bytes - +calls: 1621 1621 2.10e+05 2.08e+05 2967 0 0 195 +number of processes/call 1.01e+00 1.00e+00 1.13e+00 0.00e+00 0.00e+00 +bytes total: 7.87e+06 3.78e+06 2.58e+05 0.00e+00 0.00e+00 1.56e+03 +bytes remote: 2.78e+06 8.20e+05 9.94e+04 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 28736 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1216,60 +1289,47 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 43 29 + maximum number of blocks 31 29 current total bytes 0 0 - maximum total bytes 1135668 30941852 - maximum total K-bytes 1136 30942 - maximum total M-bytes 2 31 + maximum total bytes 1064432 22509232 + maximum total K-bytes 1065 22510 + maximum total M-bytes 2 23 + + + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 3.3.1" (1999), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - Anchell, J.; Apra, E.; Bernholdt, D.; Borowski, P.; Bylaska, E.; - Clark, T.; Clerc, D.; Dachsel, H.; de Jong, W.A.; Deegan, M.; - Dupuis, M.; Dyall, K.; Elwood, D.; Fann, G.; Fruchtl, H.; - Glendenning, E.; Gutowski, M.; Harrison, R.; Hess, A.; - Jaffe, J.; Johnson, B.; Ju, J.; Kendall, R.; Kobayashi, R.; - Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; - Nichols, J.; Nieplocha, J.; Rendall, A.; Rosing, M.;Sandrone, G; - Stave, M.; Straatsma, T.;Taylor, H.; Thomas, G.; van Lenthe, J.; - Windus, T; Wolinski, K.; Wong, A.; Zhang, Z.; "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 3.3.1" (1999), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - REFERENCES - ---------- - - Where appropriate, please cite the following reference(s) - when publishing results obtained with NWChem: - - - 1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison, - R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, - H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha, - "Parallel Computational Chemistry Made Easier: The Development of NWChem," - Int. J. Quantum Chem. Symposium 29, 475-483 (1995). - - - - Total times cpu: 21.3s wall: 24.7s + Total times cpu: 0.5s wall: 0.7s diff --git a/QA/tests/h2o_qmd/h2o_dft.nw b/QA/tests/h2o_qmd/h2o_dft.nw index 75fdbbd918..d690b42b76 100644 --- a/QA/tests/h2o_qmd/h2o_dft.nw +++ b/QA/tests/h2o_qmd/h2o_dft.nw @@ -1,3 +1,4 @@ +echo start h2o_dft memory global 8 mb stack 16 mb heap 10 mb diff --git a/QA/tests/h2o_qmd/h2o_scf.nw b/QA/tests/h2o_qmd/h2o_scf.nw index 56c88d82d6..fdfe6adacd 100644 --- a/QA/tests/h2o_qmd/h2o_scf.nw +++ b/QA/tests/h2o_qmd/h2o_scf.nw @@ -1,3 +1,4 @@ +echo memory global 8 mb stack 16 mb heap 10 mb start h2o_scf diff --git a/QA/tests/h2s_finite/h2s_finite.out b/QA/tests/h2s_finite/h2s_finite.out index 90ed7a0078..3d8599c53f 100644 --- a/QA/tests/h2s_finite/h2s_finite.out +++ b/QA/tests/h2s_finite/h2s_finite.out @@ -1,17 +1,15 @@ argument 1 = h2s_finite.nw - + ============================== echo of input deck ============================== -title; H2S with finite nucleus at 134pm, 95 degrees +title "H2S with finite nucleus at 134pm, 95 degrees" echo start h2s memory global 40 mb stack 23 mb heap 5 mb -set int:cando_hnd logical false - geometry "finite" units ang S 0.00000000 0.00000000 0.00000000 nucleus finite H 0.00000000 0.987951631325566 -0.905290878204984 nucleus finite @@ -115,88 +113,53 @@ task scf - - - Northwest Computational Chemistry Package (NWChem) 3.3.1 - -------------------------------------------------------- - - + + + Northwest Computational Chemistry Package (NWChem) 6.0 + ------------------------------------------------------ + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = dreams.arc.nasa.gov - program = nwchem - date = Wed Dec 8 14:44:59 1999 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:27:15 2010 - compiled = Wed Dec 8 14:44:35 PST 1999 - source = /home/dyall/nwchem + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = h2s_finite.nw prefix = h2s. - data base = ./h2s.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2s.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -204,57 +167,57 @@ task scf Memory information ------------------ - heap = 5898241 doubles = 47.2 Mbytes - stack = 3014657 doubles = 24.1 Mbytes - global = 8912907 doubles = 71.3 Mbytes (within heap+stack) - total = 8912898 doubles = 71.3 Mbytes - verify = yes - hardfail = no + heap = 655361 doubles = 5.0 Mbytes + stack = 3014657 doubles = 23.0 Mbytes + global = 5242880 doubles = 40.0 Mbytes (distinct from heap & stack) + total = 8912898 doubles = 68.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + H2S with finite nucleus at 134pm, 95 degrees -------------------------------------------- - Scaling coordinates for geometry "finite" by 1.889725989 (inverse scale = 0.529177249) + C2V symmetry detected ------ auto-z ------ - - + + Geometry "finite" -> "" ----------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 S 16.0000 0.00000000 0.00000000 0.10058788 - 2 H 1.0000 0.00000000 0.98795163 -0.80470300 - 3 H 1.0000 0.00000000 -0.98795163 -0.80470300 - + 2 H 1.0000 -0.98795163 0.00000000 -0.80470300 + 3 H 1.0000 0.98795163 0.00000000 -0.80470300 + Atomic Mass and Nuclear Exponent -------------------------------- - + S 31.972070 4.040799E+08 H 1.007825 2.124824E+09 - + Effective nuclear repulsion energy (a.u.) 12.9048839956 @@ -263,20 +226,41 @@ task scf X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.34000 2 Stretch 1 3 1.34000 3 Bend 2 1 3 95.00000 - + + + XYZ format geometry + ------------------- + 3 + finite + S 0.00000000 0.00000000 0.10058788 + H -0.98795163 0.00000000 -0.80470300 + H 0.98795163 0.00000000 -0.80470300 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -306,29 +290,30 @@ task scf Scaling coordinates for geometry "finite default" by 1.889725989 (inverse scale = 0.529177249) + C2V symmetry detected ------ auto-z ------ - - + + Geometry "finite default" -> " " ------------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 S 16.0000 0.00000000 0.00000000 0.10058788 - 2 H 1.0000 0.00000000 0.98795163 -0.80470300 - 3 H 1.0000 0.00000000 -0.98795163 -0.80470300 - + 2 H 1.0000 -0.98795163 0.00000000 -0.80470300 + 3 H 1.0000 0.98795163 0.00000000 -0.80470300 + Atomic Mass and Nuclear Exponent -------------------------------- - + S 31.972070 4.040799E+08 H 1.007825 2.124824E+09 - + Effective nuclear repulsion energy (a.u.) 12.9048839956 @@ -337,20 +322,41 @@ task scf X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.34000 2 Stretch 1 3 1.34000 3 Bend 2 1 3 95.00000 - + + + XYZ format geometry + ------------------- + 3 + finite default + S 0.00000000 0.00000000 0.10058788 + H -0.98795163 0.00000000 -0.80470300 + H 0.98795163 0.00000000 -0.80470300 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -380,29 +386,30 @@ task scf Scaling coordinates for geometry "point" by 1.889725989 (inverse scale = 0.529177249) + C2V symmetry detected ------ auto-z ------ - - + + Geometry "point" -> " " ------------------------------------ - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 S 16.0000 0.00000000 0.00000000 0.10058788 - 2 H 1.0000 0.00000000 0.98795163 -0.80470300 - 3 H 1.0000 0.00000000 -0.98795163 -0.80470300 - + 2 H 1.0000 -0.98795163 0.00000000 -0.80470300 + 3 H 1.0000 0.98795163 0.00000000 -0.80470300 + Atomic Mass ----------- - + S 31.972070 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 12.9048839956 @@ -411,20 +418,41 @@ task scf X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.34000 2 Stretch 1 3 1.34000 3 Bend 2 1 3 95.00000 - + + + XYZ format geometry + ------------------- + 3 + point + S 0.00000000 0.00000000 0.10058788 + H -0.98795163 0.00000000 -0.80470300 + H 0.98795163 0.00000000 -0.80470300 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -454,29 +482,30 @@ task scf Scaling coordinates for geometry "mixed" by 1.889725989 (inverse scale = 0.529177249) + C2V symmetry detected ------ auto-z ------ - - + + Geometry "mixed" -> " " --------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 S 16.0000 0.00000000 0.00000000 0.10058788 - 2 H 1.0000 0.00000000 0.98795163 -0.80470300 - 3 H 1.0000 0.00000000 -0.98795163 -0.80470300 - + 2 H 1.0000 -0.98795163 0.00000000 -0.80470300 + 3 H 1.0000 0.98795163 0.00000000 -0.80470300 + Atomic Mass and Nuclear Exponent -------------------------------- - + S 31.972070 4.040799E+08 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 12.9048839956 @@ -485,20 +514,41 @@ task scf X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.34000 2 Stretch 1 3 1.34000 3 Bend 2 1 3 95.00000 - + + + XYZ format geometry + ------------------- + 3 + mixed + S 0.00000000 0.00000000 0.10058788 + H -0.98795163 0.00000000 -0.80470300 + H 0.98795163 0.00000000 -0.80470300 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -524,94 +574,97 @@ task scf + library name resolved from: .nwchemrc + library file name is: + Basis "ao basis" -> "" (spherical) ----- S (Sulphur) ----------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 110800.000000 0.000248 - 1 S 16610.000000 0.001920 - 1 S 3781.000000 0.009962 - 1 S 1071.000000 0.040297 - 1 S 349.800000 0.128604 - 1 S 126.300000 0.303480 - 1 S 49.260000 0.421433 - 1 S 20.160000 0.230781 - 1 S 5.720000 0.017896 - 1 S 2.182000 -0.002975 - 1 S 0.432700 0.000850 - 1 S 0.157000 -0.000368 - - 2 S 110800.000000 0.000069 - 2 S 16610.000000 0.000528 - 2 S 3781.000000 0.002797 - 2 S 1071.000000 0.011265 - 2 S 349.800000 0.038884 - 2 S 126.300000 0.099505 - 2 S 49.260000 0.199747 - 2 S 20.160000 0.123361 - 2 S 5.720000 -0.513227 - 2 S 2.182000 -0.607108 - 2 S 0.432700 -0.039641 - 2 S 0.157000 0.009459 - - 3 S 110800.000000 0.000020 - 3 S 16610.000000 0.000154 - 3 S 3781.000000 0.000810 - 3 S 1071.000000 0.003292 - 3 S 349.800000 0.011303 - 3 S 126.300000 0.029660 - 3 S 49.260000 0.060018 - 3 S 20.160000 0.041369 - 3 S 5.720000 -0.207700 - 3 S 2.182000 -0.393076 - 3 S 0.432700 0.634108 - 3 S 0.157000 0.555822 - - 4 S 0.157000 1.000000 - - 5 S 0.050700 1.000000 - - 6 P 399.700000 0.004475 - 6 P 94.190000 0.034168 - 6 P 29.750000 0.144239 - 6 P 10.770000 0.353902 - 6 P 4.119000 0.459028 - 6 P 1.625000 0.206382 - 6 P 0.472600 0.010419 - 6 P 0.140700 0.000160 - - 7 P 399.700000 0.001163 - 7 P 94.190000 0.008652 - 7 P 29.750000 0.039111 - 7 P 10.770000 0.093357 - 7 P 4.119000 0.148348 - 7 P 1.625000 -0.031622 - 7 P 0.472600 -0.556567 - 7 P 0.140700 -0.539129 - - 8 P 0.140700 1.000000 - - 9 P 0.039900 1.000000 - - 10 D 0.479000 1.000000 - - 11 D 0.152000 1.000000 - + 1 S 1.10800000E+05 0.000248 + 1 S 1.66100000E+04 0.001920 + 1 S 3.78100000E+03 0.009962 + 1 S 1.07100000E+03 0.040297 + 1 S 3.49800000E+02 0.128604 + 1 S 1.26300000E+02 0.303480 + 1 S 4.92600000E+01 0.421433 + 1 S 2.01600000E+01 0.230781 + 1 S 5.72000000E+00 0.017896 + 1 S 2.18200000E+00 -0.002975 + 1 S 4.32700000E-01 0.000850 + 1 S 1.57000000E-01 -0.000368 + + 2 S 1.10800000E+05 0.000069 + 2 S 1.66100000E+04 0.000528 + 2 S 3.78100000E+03 0.002797 + 2 S 1.07100000E+03 0.011265 + 2 S 3.49800000E+02 0.038884 + 2 S 1.26300000E+02 0.099505 + 2 S 4.92600000E+01 0.199747 + 2 S 2.01600000E+01 0.123361 + 2 S 5.72000000E+00 -0.513227 + 2 S 2.18200000E+00 -0.607108 + 2 S 4.32700000E-01 -0.039641 + 2 S 1.57000000E-01 0.009459 + + 3 S 1.10800000E+05 0.000020 + 3 S 1.66100000E+04 0.000154 + 3 S 3.78100000E+03 0.000810 + 3 S 1.07100000E+03 0.003292 + 3 S 3.49800000E+02 0.011303 + 3 S 1.26300000E+02 0.029660 + 3 S 4.92600000E+01 0.060018 + 3 S 2.01600000E+01 0.041369 + 3 S 5.72000000E+00 -0.207700 + 3 S 2.18200000E+00 -0.393076 + 3 S 4.32700000E-01 0.634108 + 3 S 1.57000000E-01 0.555822 + + 4 S 1.57000000E-01 1.000000 + + 5 S 5.07000000E-02 1.000000 + + 6 P 3.99700000E+02 0.004475 + 6 P 9.41900000E+01 0.034168 + 6 P 2.97500000E+01 0.144239 + 6 P 1.07700000E+01 0.353902 + 6 P 4.11900000E+00 0.459028 + 6 P 1.62500000E+00 0.206382 + 6 P 4.72600000E-01 0.010419 + 6 P 1.40700000E-01 0.000160 + + 7 P 3.99700000E+02 0.001163 + 7 P 9.41900000E+01 0.008652 + 7 P 2.97500000E+01 0.039111 + 7 P 1.07700000E+01 0.093357 + 7 P 4.11900000E+00 0.148348 + 7 P 1.62500000E+00 -0.031622 + 7 P 4.72600000E-01 -0.556567 + 7 P 1.40700000E-01 -0.539129 + + 8 P 1.40700000E-01 1.000000 + + 9 P 3.99000000E-02 1.000000 + + 10 D 4.79000000E-01 1.000000 + + 11 D 1.52000000E-01 1.000000 + H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 13.010000 0.019685 - 1 S 1.962000 0.137977 - 1 S 0.444600 0.478148 - 1 S 0.122000 0.501239 - - 2 S 0.122000 1.000000 - - 3 P 0.727000 1.000000 - + 1 S 1.30100000E+01 0.019685 + 1 S 1.96200000E+00 0.137977 + 1 S 4.44600000E-01 0.478148 + 1 S 1.22000000E-01 0.501239 + + 2 S 1.22000000E-01 1.000000 + + 3 P 7.27000000E-01 1.000000 + Summary of "ao basis" -> "" (spherical) @@ -624,11 +677,11 @@ task scf NWChem SCF Module ----------------- - - + + H2S with finite nucleus at 134pm, 95 degrees - - + + ao basis = "ao basis" functions = 37 @@ -638,9 +691,9 @@ task scf charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./h2s.movecs - use symmetry = F - symmetry adapt = F + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2s.movecs + use symmetry = T + symmetry adapt = T Summary of "ao basis" -> "ao basis" (spherical) @@ -651,16 +704,23 @@ task scf H user specified 3 5 2s1p - int_init: cando_hnd set to always be F + Symmetry analysis of basis + -------------------------- + + a1 17 + a2 3 + b1 10 + b2 7 + + + Forming initial guess at 0.1s - Forming initial guess at 3.4s - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -398.47735946 - + Non-variational initial energy ------------------------------ @@ -669,9 +729,24 @@ task scf 2-e energy = 164.090996 HOMO = -0.323093 LUMO = 0.066799 - - Starting SCF solution at 43.1s + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a1 + 11 b1 12 b1 13 a1 14 b2 15 a1 + 16 a1 17 a2 18 b2 19 b1 + + + Starting SCF solution at 0.7s @@ -679,40 +754,58 @@ task scf Quadratically convergent ROHF Convergence threshold : 1.000E-08 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- - Integral file = ./h2s.aoints.0 + #quartets = 7.878D+03 #integrals = 6.768D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2s.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 5722 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 1.178D+04 #integrals = 1.101D+05 #direct = 0.0% #cached =100.0% +File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -398.6799360992 3.81D-01 1.91D-01 71.7 - 2 -398.6957145900 1.17D-01 4.94D-02 71.8 - 3 -398.6974770273 6.26D-03 2.36D-03 72.2 - 4 -398.6974814900 1.63D-05 6.34D-06 72.8 - 5 -398.6974814901 1.23D-10 3.54D-11 73.8 + 1 -398.6799361070 3.81D-01 1.91D-01 1.0 + 2 -398.6957145879 1.17D-01 4.94D-02 1.0 + 3 -398.6974770248 6.26D-03 2.36D-03 1.0 + 4 -398.6974814875 1.63D-05 6.34D-06 1.0 + 5 -398.6974814875 1.23D-10 3.52D-11 1.1 Final RHF results ------------------ - Total SCF energy = -398.697481490072 - One-electron energy = -576.489907417112 - Two-electron energy = 164.887541931485 + Total SCF energy = -398.697481487545 + One-electron energy = -576.489907418532 + Two-electron energy = 164.887541935431 Nuclear repulsion energy = 12.904883995555 - Time for solution = 32.0s + Time for solution = 0.4s + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a1 + 11 b1 12 a1 13 b2 14 b1 15 a1 + 16 a1 17 a2 18 b2 19 b1 + Final eigenvalues ----------------- @@ -736,160 +829,170 @@ task scf 17 0.3594 18 0.3659 19 0.4266 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-8.971996D+00 - MO Center= -7.3D-18, -1.2D-17, 9.9D-02, r^2= 7.5D-02 + + Vector 2 Occ=2.000000D+00 E=-8.971996D+00 Symmetry=a1 + MO Center= -3.1D-17, -2.0D-18, 9.9D-02, r^2= 7.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.002913 1 S s - - Vector 3 Occ=2.000000D+00 E=-6.654041D+00 - MO Center= 1.5D-17, -3.4D-16, 1.0D-01, r^2= 6.8D-02 + + Vector 3 Occ=2.000000D+00 E=-6.654041D+00 Symmetry=b1 + MO Center= 9.4D-17, 2.5D-18, 1.0D-01, r^2= 6.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.000197 1 S py - - Vector 4 Occ=2.000000D+00 E=-6.652871D+00 - MO Center= 3.1D-18, 3.1D-16, 1.0D-01, r^2= 6.8D-02 + 6 1.000197 1 S px + + Vector 4 Occ=2.000000D+00 E=-6.652871D+00 Symmetry=a1 + MO Center= -4.1D-17, 5.5D-19, 1.0D-01, r^2= 6.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.000011 1 S pz - - Vector 5 Occ=2.000000D+00 E=-6.650433D+00 - MO Center= 2.5D-17, 6.4D-18, 1.0D-01, r^2= 6.8D-02 + + Vector 5 Occ=2.000000D+00 E=-6.650433D+00 Symmetry=b2 + MO Center= 8.0D-18, -2.0D-17, 1.0D-01, r^2= 6.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.999852 1 S px - - Vector 6 Occ=2.000000D+00 E=-9.832517D-01 - MO Center= -9.2D-17, -2.2D-14, -1.9D-01, r^2= 1.1D+00 + 7 0.999852 1 S py + + Vector 6 Occ=2.000000D+00 E=-9.832517D-01 Symmetry=a1 + MO Center= -1.4D-14, 9.7D-18, -1.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.867080 1 S s 33 0.314381 3 H s 28 0.314381 2 H s - - Vector 7 Occ=2.000000D+00 E=-5.948305D-01 - MO Center= -2.0D-17, 2.6D-14, -4.0D-01, r^2= 1.5D+00 + + Vector 7 Occ=2.000000D+00 E=-5.948305D-01 Symmetry=b1 + MO Center= -1.1D-13, -1.1D-18, -4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.689903 1 S py 33 0.530241 3 H s - 28 -0.530241 2 H s 34 -0.153456 3 H s - 29 0.153456 2 H s - - Vector 8 Occ=2.000000D+00 E=-4.968985D-01 - MO Center= -6.4D-17, 5.6D-15, 1.5D-01, r^2= 1.5D+00 + 9 0.689903 1 S px 28 0.530241 2 H s + 33 -0.530241 3 H s 29 -0.153456 2 H s + 34 0.153456 3 H s + + Vector 8 Occ=2.000000D+00 E=-4.968985D-01 Symmetry=a1 + MO Center= 2.2D-13, 5.1D-18, 1.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.777725 1 S pz 3 -0.377156 1 S s - 28 0.359902 2 H s 33 0.359902 3 H s - - Vector 9 Occ=2.000000D+00 E=-3.843927D-01 - MO Center= 3.5D-16, -9.9D-16, 5.6D-02, r^2= 1.5D+00 + 33 0.359902 3 H s 28 0.359902 2 H s + + Vector 9 Occ=2.000000D+00 E=-3.843927D-01 Symmetry=b2 + MO Center= 1.6D-16, 1.3D-15, 5.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.948556 1 S px - - Vector 10 Occ=0.000000D+00 E= 9.308727D-02 - MO Center= -1.6D-15, -1.4D-12, -1.3D+00, r^2= 7.1D+00 + 10 0.948556 1 S py + + Vector 10 Occ=0.000000D+00 E= 9.308727D-02 Symmetry=a1 + MO Center= -6.1D-13, 1.0D-14, -1.3D+00, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.744912 1 S s 17 -0.895871 1 S pz 4 -0.591518 1 S s 34 -0.512199 3 H s 29 -0.512199 2 H s 11 -0.237671 1 S pz - - Vector 11 Occ=0.000000D+00 E= 1.012015D-01 - MO Center= -9.6D-17, 1.2D-12, 4.3D-01, r^2= 1.1D+01 + + Vector 11 Occ=0.000000D+00 E= 1.012015D-01 Symmetry=b1 + MO Center= 8.4D-15, 3.2D-31, 4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.348540 1 S py 29 -0.523842 2 H s - 34 0.523842 3 H s - - Vector 12 Occ=0.000000D+00 E= 1.193725D-01 - MO Center= 8.4D-16, 3.8D-13, 1.4D+00, r^2= 7.5D+00 + 15 1.348540 1 S px 34 -0.523842 3 H s + 29 0.523842 2 H s + + Vector 12 Occ=0.000000D+00 E= 1.193725D-01 Symmetry=a1 + MO Center= 6.3D-15, -1.7D-17, 1.4D+00, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.019953 1 S pz 4 -0.845583 1 S s 5 0.771930 1 S s 14 -0.206317 1 S pz 29 0.187503 2 H s 34 0.187503 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.263096D-01 - MO Center= 3.7D-16, -3.5D-16, 9.4D-02, r^2= 1.1D+01 + + Vector 13 Occ=0.000000D+00 E= 1.263096D-01 Symmetry=b2 + MO Center= -3.3D-16, -1.0D-14, 9.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.225609 1 S px 12 -0.428434 1 S px - 9 0.230672 1 S px - - Vector 14 Occ=0.000000D+00 E= 1.715873D-01 - MO Center= 3.6D-17, -4.5D-13, -4.0D-01, r^2= 3.4D+00 + 16 1.225609 1 S py 13 -0.428434 1 S py + 10 0.230672 1 S py + + Vector 14 Occ=0.000000D+00 E= 1.715873D-01 Symmetry=b1 + MO Center= -2.2D-12, -1.5D-16, -4.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.950068 3 H s 29 -0.950068 2 H s - 13 0.881995 1 S py 10 -0.502181 1 S py - 33 0.312740 3 H s 28 -0.312740 2 H s - - Vector 15 Occ=0.000000D+00 E= 2.346975D-01 - MO Center= -2.1D-16, -1.3D-13, -4.8D-01, r^2= 4.3D+00 + 29 0.950068 2 H s 34 -0.950068 3 H s + 12 0.881995 1 S px 9 -0.502181 1 S px + 33 -0.312740 3 H s 28 0.312740 2 H s + + Vector 15 Occ=0.000000D+00 E= 2.346975D-01 Symmetry=a1 + MO Center= 8.7D-14, -1.0D-15, -4.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.804526 1 S s 34 -1.549494 3 H s 29 -1.549494 2 H s 14 -0.998937 1 S pz 4 0.829264 1 S s 11 0.359343 1 S pz - 17 -0.334464 1 S pz 28 -0.280024 2 H s - 33 -0.280024 3 H s - - Vector 16 Occ=0.000000D+00 E= 3.410235D-01 - MO Center= -9.1D-18, 3.1D-14, 8.6D-02, r^2= 3.1D+00 + 17 -0.334464 1 S pz 33 -0.280024 3 H s + 28 -0.280024 2 H s + + Vector 16 Occ=0.000000D+00 E= 3.410235D-01 Symmetry=a1 + MO Center= 3.7D-15, -9.1D-17, 8.6D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.844318 1 S d 0 27 0.354097 1 S d 2 + 25 0.844318 1 S d 0 27 -0.354097 1 S d 2 34 0.320050 3 H s 29 0.320050 2 H s 5 -0.300676 1 S s - - Vector 17 Occ=0.000000D+00 E= 3.593769D-01 - MO Center= -3.2D-17, 1.1D-15, 8.2D-02, r^2= 3.0D+00 + + Vector 17 Occ=0.000000D+00 E= 3.593769D-01 Symmetry=a2 + MO Center= 1.3D-15, -6.3D-17, 8.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.926218 1 S d -2 - - Vector 18 Occ=0.000000D+00 E= 3.659305D-01 - MO Center= 1.2D-16, -3.7D-16, 1.2D-01, r^2= 3.0D+00 + + Vector 18 Occ=0.000000D+00 E= 3.659305D-01 Symmetry=b2 + MO Center= 1.5D-15, -1.4D-16, 1.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.929711 1 S d 1 - - Vector 19 Occ=0.000000D+00 E= 4.265772D-01 - MO Center= -1.1D-17, -3.5D-12, -2.3D-01, r^2= 6.3D+00 + 24 0.929711 1 S d -1 + + Vector 19 Occ=0.000000D+00 E= 4.265772D-01 Symmetry=b1 + MO Center= -2.9D-11, 1.7D-16, -2.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 2.792390 3 H s 29 -2.792390 2 H s - 24 -1.328641 1 S d -1 13 1.125653 1 S py - 16 0.974209 1 S py 33 -0.347353 3 H s - 28 0.347353 2 H s - - Vector 20 Occ=0.000000D+00 E= 4.417925D-01 - MO Center= -8.1D-16, 3.4D-12, -3.2D-01, r^2= 5.1D+00 + 29 2.792390 2 H s 34 -2.792390 3 H s + 26 1.328641 1 S d 1 12 1.125653 1 S px + 15 0.974209 1 S px 28 -0.347353 2 H s + 33 0.347353 3 H s + + Vector 20 Occ=0.000000D+00 E= 4.417925D-01 Symmetry=a1 + MO Center= 3.3D-11, -1.7D-16, -3.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 2.307535 2 H s 34 2.307535 3 H s + 34 2.307535 3 H s 29 2.307535 2 H s 5 -2.072491 1 S s 4 -1.097366 1 S s - 27 1.051791 1 S d 2 14 0.827208 1 S pz + 27 -1.051791 1 S d 2 14 0.827208 1 S pz 17 0.755590 1 S pz 25 -0.464925 1 S d 0 - 11 -0.208075 1 S pz 28 -0.156995 2 H s - - Vector 21 Occ=0.000000D+00 E= 7.967846D-01 - MO Center= -3.8D-15, -5.2D-12, -2.0D-01, r^2= 3.6D+00 + 11 -0.208075 1 S pz 33 -0.156995 3 H s + + Vector 21 Occ=0.000000D+00 E= 7.967846D-01 Symmetry=a1 + MO Center= -1.2D-12, -4.4D-17, -2.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.655361 1 S s 3 -2.027813 1 S s - 34 -1.519252 3 H s 29 -1.519252 2 H s - 33 1.272778 3 H s 28 1.272778 2 H s - 2 0.678480 1 S s 27 0.514494 1 S d 2 + 4 2.655362 1 S s 3 -2.027813 1 S s + 29 -1.519252 2 H s 34 -1.519252 3 H s + 28 1.272778 2 H s 33 1.272778 3 H s + 2 0.678480 1 S s 27 -0.514494 1 S d 2 14 0.504859 1 S pz 17 -0.453526 1 S pz - - + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.08862698 + + moments of inertia (a.u.) + ------------------ + 5.549294925063 0.000000000000 0.000000000000 + 0.000000000000 12.574906896599 0.000000000000 + 0.000000000000 0.000000000000 7.025611971536 + Mulliken analysis of the total density -------------------------------------- @@ -898,43 +1001,43 @@ task scf 1 S 16 16.22 2.00 2.01 1.86 -0.09 0.03 6.00 4.60 -0.33 0.08 0.07 0.02 2 H 1 0.89 1.20 -0.35 0.04 3 H 1 0.89 1.20 -0.35 0.04 - - Multipole analysis of the density wrt center of charge - ------------------------------------------------------ - + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 18.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.461434 0.000000 0.000000 - - 2 2 0 0 -12.682474 0.000000 0.000000 + + 2 2 0 0 -9.001945 0.000000 6.971063 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -9.001945 0.000000 6.971063 + 2 0 2 0 -12.682474 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -10.215156 0.000000 5.202971 - - - Parallel integral file used 3 records with 0 large values - Task times cpu: 73.0s wall: 74.6s - - + Parallel integral file used 4 records with 0 large values + + + Task times cpu: 1.1s wall: 1.1s + + NWChem Input Module ------------------- - - + + NWChem SCF Module ----------------- - - + + H2S with finite nucleus at 134pm, 95 degrees - - + + ao basis = "ao basis" functions = 37 @@ -943,10 +1046,10 @@ task scf open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2s.movecs - output vectors = ./h2s.movecs - use symmetry = F - symmetry adapt = F + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2s.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2s.movecs + use symmetry = T + symmetry adapt = T Summary of "ao basis" -> "ao basis" (spherical) @@ -957,12 +1060,16 @@ task scf H user specified 3 5 2s1p - int_init: cando_hnd set to always be F + Symmetry analysis of basis + -------------------------- - Forming initial guess at 77.9s + a1 17 + a2 3 + b1 10 + b2 7 - Read molecular orbitals from ./h2s.movecs + Forming initial guess at 1.2s Loading old vectors from job with title : @@ -970,7 +1077,22 @@ task scf H2S with finite nucleus at 134pm, 95 degrees - Starting SCF solution at 78.0s + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a1 + 11 b1 12 a1 13 b2 14 b1 15 a1 + 16 a1 17 a2 18 b2 19 b1 + + + Starting SCF solution at 1.2s @@ -978,37 +1100,55 @@ H2S with finite nucleus at 134pm, 95 degrees Quadratically convergent ROHF Convergence threshold : 1.000E-08 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- - Integral file = ./h2s.aoints.0 + #quartets = 7.878D+03 #integrals = 6.768D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2s.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 5722 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 1.178D+04 #integrals = 1.101D+05 #direct = 0.0% #cached =100.0% +File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -398.6978043222 6.58D-05 4.31D-05 105.7 - 2 -398.6978043222 3.03D-09 1.01D-09 106.4 + 1 -398.6978043222 6.58D-05 4.31D-05 1.5 + 2 -398.6978043222 3.03D-09 1.01D-09 1.5 Final RHF results ------------------ - Total SCF energy = -398.697804322205 - One-electron energy = -576.490239472033 - Two-electron energy = 164.887551154273 + Total SCF energy = -398.697804322186 + One-electron energy = -576.490239472012 + Two-electron energy = 164.887551154271 Nuclear repulsion energy = 12.904883995555 - Time for solution = 30.6s + Time for solution = 0.4s + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a1 + 11 b1 12 a1 13 b2 14 b1 15 a1 + 16 a1 17 a2 18 b2 19 b1 + Final eigenvalues ----------------- @@ -1032,160 +1172,170 @@ H2S with finite nucleus at 134pm, 95 degrees 17 0.3594 18 0.3659 19 0.4266 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-8.972006D+00 - MO Center= -9.0D-17, 1.3D-17, 9.9D-02, r^2= 7.5D-02 + + Vector 2 Occ=2.000000D+00 E=-8.972006D+00 Symmetry=a1 + MO Center= -3.1D-17, -2.0D-18, 9.9D-02, r^2= 7.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.002912 1 S s - - Vector 3 Occ=2.000000D+00 E=-6.654041D+00 - MO Center= 1.5D-17, -1.9D-15, 1.0D-01, r^2= 6.8D-02 + + Vector 3 Occ=2.000000D+00 E=-6.654041D+00 Symmetry=b1 + MO Center= 9.4D-17, 2.5D-18, 1.0D-01, r^2= 6.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.000197 1 S py - - Vector 4 Occ=2.000000D+00 E=-6.652871D+00 - MO Center= 4.2D-17, 1.8D-15, 1.0D-01, r^2= 6.8D-02 + 6 1.000197 1 S px + + Vector 4 Occ=2.000000D+00 E=-6.652871D+00 Symmetry=a1 + MO Center= -4.1D-17, 5.5D-19, 1.0D-01, r^2= 6.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.000011 1 S pz - - Vector 5 Occ=2.000000D+00 E=-6.650432D+00 - MO Center= 2.0D-17, 6.4D-18, 1.0D-01, r^2= 6.8D-02 + + Vector 5 Occ=2.000000D+00 E=-6.650432D+00 Symmetry=b2 + MO Center= 8.0D-18, -2.0D-17, 1.0D-01, r^2= 6.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.999852 1 S px - - Vector 6 Occ=2.000000D+00 E=-9.832524D-01 - MO Center= -6.0D-17, -5.3D-15, -1.9D-01, r^2= 1.1D+00 + 7 0.999852 1 S py + + Vector 6 Occ=2.000000D+00 E=-9.832524D-01 Symmetry=a1 + MO Center= 1.4D-17, 3.9D-18, -1.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.867084 1 S s 33 0.314381 3 H s - 28 0.314381 2 H s - - Vector 7 Occ=2.000000D+00 E=-5.948304D-01 - MO Center= -2.0D-17, 4.1D-15, -4.0D-01, r^2= 1.5D+00 + 3 0.867084 1 S s 28 0.314381 2 H s + 33 0.314381 3 H s + + Vector 7 Occ=2.000000D+00 E=-5.948304D-01 Symmetry=b1 + MO Center= 5.6D-17, 5.9D-24, -4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.689903 1 S py 33 0.530241 3 H s - 28 -0.530241 2 H s 34 -0.153456 3 H s - 29 0.153456 2 H s - - Vector 8 Occ=2.000000D+00 E=-4.968985D-01 - MO Center= -2.5D-18, 1.0D-14, 1.5D-01, r^2= 1.5D+00 + 9 0.689903 1 S px 28 0.530241 2 H s + 33 -0.530241 3 H s 34 0.153456 3 H s + 29 -0.153456 2 H s + + Vector 8 Occ=2.000000D+00 E=-4.968985D-01 Symmetry=a1 + MO Center= 2.0D-13, 5.1D-18, 1.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.777725 1 S pz 3 -0.377157 1 S s - 28 0.359902 2 H s 33 0.359902 3 H s - - Vector 9 Occ=2.000000D+00 E=-3.843925D-01 - MO Center= 2.6D-16, -9.9D-16, 5.6D-02, r^2= 1.5D+00 + 33 0.359902 3 H s 28 0.359902 2 H s + + Vector 9 Occ=2.000000D+00 E=-3.843925D-01 Symmetry=b2 + MO Center= 1.6D-16, 1.3D-15, 5.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.948556 1 S px - - Vector 10 Occ=0.000000D+00 E= 9.308725D-02 - MO Center= -1.3D-15, -2.4D-12, -1.3D+00, r^2= 7.1D+00 + 10 0.948556 1 S py + + Vector 10 Occ=0.000000D+00 E= 9.308725D-02 Symmetry=a1 + MO Center= 2.8D-17, -5.2D-16, -1.3D+00, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.744913 1 S s 17 -0.895868 1 S pz - 4 -0.591518 1 S s 34 -0.512198 3 H s - 29 -0.512198 2 H s 11 -0.237671 1 S pz - - Vector 11 Occ=0.000000D+00 E= 1.012015D-01 - MO Center= 6.7D-17, 1.9D-12, 4.3D-01, r^2= 1.1D+01 + 4 -0.591518 1 S s 29 -0.512198 2 H s + 34 -0.512198 3 H s 11 -0.237671 1 S pz + + Vector 11 Occ=0.000000D+00 E= 1.012015D-01 Symmetry=b1 + MO Center= 6.1D-16, -1.2D-30, 4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.348540 1 S py 29 -0.523842 2 H s - 34 0.523842 3 H s - - Vector 12 Occ=0.000000D+00 E= 1.193724D-01 - MO Center= 2.1D-15, 8.1D-13, 1.4D+00, r^2= 7.5D+00 + 15 1.348540 1 S px 29 0.523842 2 H s + 34 -0.523842 3 H s + + Vector 12 Occ=0.000000D+00 E= 1.193724D-01 Symmetry=a1 + MO Center= -5.6D-17, -1.7D-17, 1.4D+00, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.019955 1 S pz 4 -0.845580 1 S s 5 0.771925 1 S s 14 -0.206317 1 S pz 29 0.187504 2 H s 34 0.187504 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.263097D-01 - MO Center= -7.9D-16, -1.0D-15, 9.4D-02, r^2= 1.1D+01 + + Vector 13 Occ=0.000000D+00 E= 1.263097D-01 Symmetry=b2 + MO Center= -3.3D-16, 5.7D-16, 9.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.225609 1 S px 12 -0.428434 1 S px - 9 0.230672 1 S px - - Vector 14 Occ=0.000000D+00 E= 1.715874D-01 - MO Center= 1.1D-17, -6.8D-13, -4.0D-01, r^2= 3.4D+00 + 16 1.225609 1 S py 13 -0.428434 1 S py + 10 0.230672 1 S py + + Vector 14 Occ=0.000000D+00 E= 1.715874D-01 Symmetry=b1 + MO Center= 5.4D-14, -5.7D-30, -4.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.950068 3 H s 29 -0.950068 2 H s - 13 0.881995 1 S py 10 -0.502181 1 S py - 33 0.312740 3 H s 28 -0.312740 2 H s - - Vector 15 Occ=0.000000D+00 E= 2.346975D-01 - MO Center= -2.5D-16, -1.7D-13, -4.8D-01, r^2= 4.3D+00 + 29 0.950068 2 H s 34 -0.950068 3 H s + 12 0.881995 1 S px 9 -0.502181 1 S px + 33 -0.312740 3 H s 28 0.312740 2 H s + + Vector 15 Occ=0.000000D+00 E= 2.346975D-01 Symmetry=a1 + MO Center= 6.7D-16, -1.0D-15, -4.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.804527 1 S s 34 -1.549494 3 H s 29 -1.549494 2 H s 14 -0.998937 1 S pz 4 0.829261 1 S s 11 0.359343 1 S pz - 17 -0.334463 1 S pz 28 -0.280024 2 H s - 33 -0.280024 3 H s - - Vector 16 Occ=0.000000D+00 E= 3.410236D-01 - MO Center= 3.0D-17, 3.4D-14, 8.6D-02, r^2= 3.1D+00 + 17 -0.334463 1 S pz 33 -0.280024 3 H s + 28 -0.280024 2 H s + + Vector 16 Occ=0.000000D+00 E= 3.410236D-01 Symmetry=a1 + MO Center= -3.3D-14, -9.1D-17, 8.6D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.844318 1 S d 0 27 0.354097 1 S d 2 + 25 0.844318 1 S d 0 27 -0.354097 1 S d 2 34 0.320050 3 H s 29 0.320050 2 H s 5 -0.300676 1 S s - - Vector 17 Occ=0.000000D+00 E= 3.593769D-01 - MO Center= -3.1D-17, 2.7D-15, 8.2D-02, r^2= 3.0D+00 + + Vector 17 Occ=0.000000D+00 E= 3.593769D-01 Symmetry=a2 + MO Center= 1.3D-15, -1.4D-16, 8.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.926218 1 S d -2 - - Vector 18 Occ=0.000000D+00 E= 3.659305D-01 - MO Center= 3.4D-17, -6.3D-16, 1.2D-01, r^2= 3.0D+00 + + Vector 18 Occ=0.000000D+00 E= 3.659305D-01 Symmetry=b2 + MO Center= 1.5D-15, -5.3D-17, 1.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.929711 1 S d 1 - - Vector 19 Occ=0.000000D+00 E= 4.265772D-01 - MO Center= -5.9D-17, -5.2D-12, -2.3D-01, r^2= 6.3D+00 + 24 0.929711 1 S d -1 + + Vector 19 Occ=0.000000D+00 E= 4.265772D-01 Symmetry=b1 + MO Center= -2.9D-11, 1.7D-16, -2.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 2.792390 3 H s 29 -2.792390 2 H s - 24 -1.328641 1 S d -1 13 1.125653 1 S py - 16 0.974209 1 S py 33 -0.347353 3 H s - 28 0.347353 2 H s - - Vector 20 Occ=0.000000D+00 E= 4.417925D-01 - MO Center= 4.0D-17, 5.6D-12, -3.2D-01, r^2= 5.1D+00 + 29 2.792390 2 H s 34 -2.792390 3 H s + 26 1.328641 1 S d 1 12 1.125653 1 S px + 15 0.974209 1 S px 28 -0.347353 2 H s + 33 0.347353 3 H s + + Vector 20 Occ=0.000000D+00 E= 4.417925D-01 Symmetry=a1 + MO Center= 3.1D-11, -1.7D-16, -3.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 2.307535 2 H s 34 2.307535 3 H s + 34 2.307535 3 H s 29 2.307535 2 H s 5 -2.072491 1 S s 4 -1.097364 1 S s - 27 1.051791 1 S d 2 14 0.827208 1 S pz + 27 -1.051791 1 S d 2 14 0.827208 1 S pz 17 0.755590 1 S pz 25 -0.464925 1 S d 0 - 11 -0.208075 1 S pz 28 -0.156995 2 H s - - Vector 21 Occ=0.000000D+00 E= 7.967841D-01 - MO Center= -2.4D-15, -8.8D-12, -2.0D-01, r^2= 3.6D+00 + 11 -0.208075 1 S pz 33 -0.156995 3 H s + + Vector 21 Occ=0.000000D+00 E= 7.967841D-01 Symmetry=a1 + MO Center= -1.1D-12, 1.2D-16, -2.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 2.655378 1 S s 3 -2.027824 1 S s - 34 -1.519252 3 H s 29 -1.519252 2 H s - 33 1.272775 3 H s 28 1.272775 2 H s - 2 0.678485 1 S s 27 0.514492 1 S d 2 + 29 -1.519252 2 H s 34 -1.519252 3 H s + 28 1.272775 2 H s 33 1.272775 3 H s + 2 0.678485 1 S s 27 -0.514492 1 S d 2 14 0.504861 1 S pz 17 -0.453527 1 S pz - - + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.08862698 + + moments of inertia (a.u.) + ------------------ + 5.549294925063 0.000000000000 0.000000000000 + 0.000000000000 12.574906896599 0.000000000000 + 0.000000000000 0.000000000000 7.025611971536 + Mulliken analysis of the total density -------------------------------------- @@ -1194,43 +1344,43 @@ H2S with finite nucleus at 134pm, 95 degrees 1 S 16 16.22 2.00 2.01 1.86 -0.09 0.03 6.00 4.60 -0.33 0.08 0.07 0.02 2 H 1 0.89 1.20 -0.35 0.04 3 H 1 0.89 1.20 -0.35 0.04 - - Multipole analysis of the density wrt center of charge - ------------------------------------------------------ - + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 18.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.461432 0.000000 0.000000 - - 2 2 0 0 -12.682473 0.000000 0.000000 + + 2 2 0 0 -9.001944 0.000000 6.971063 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -9.001944 0.000000 6.971063 + 2 0 2 0 -12.682473 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -10.215155 0.000000 5.202971 - - - Parallel integral file used 3 records with 0 large values - Task times cpu: 32.5s wall: 33.4s - - + Parallel integral file used 4 records with 0 large values + + + Task times cpu: 0.4s wall: 0.5s + + NWChem Input Module ------------------- - - + + NWChem SCF Module ----------------- - - + + H2S with finite nucleus at 134pm, 95 degrees - - + + ao basis = "ao basis" functions = 37 @@ -1239,10 +1389,10 @@ H2S with finite nucleus at 134pm, 95 degrees open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2s.movecs - output vectors = ./h2s.movecs - use symmetry = F - symmetry adapt = F + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2s.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2s.movecs + use symmetry = T + symmetry adapt = T Summary of "ao basis" -> "ao basis" (spherical) @@ -1253,12 +1403,16 @@ H2S with finite nucleus at 134pm, 95 degrees H user specified 3 5 2s1p - int_init: cando_hnd set to always be F + Symmetry analysis of basis + -------------------------- - Forming initial guess at 111.3s + a1 17 + a2 3 + b1 10 + b2 7 - Read molecular orbitals from ./h2s.movecs + Forming initial guess at 1.7s Loading old vectors from job with title : @@ -1266,7 +1420,22 @@ H2S with finite nucleus at 134pm, 95 degrees H2S with finite nucleus at 134pm, 95 degrees - Starting SCF solution at 111.4s + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a1 + 11 b1 12 a1 13 b2 14 b1 15 a1 + 16 a1 17 a2 18 b2 19 b1 + + + Starting SCF solution at 1.7s @@ -1274,37 +1443,55 @@ H2S with finite nucleus at 134pm, 95 degrees Quadratically convergent ROHF Convergence threshold : 1.000E-08 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-10 ---------------------------------------------- - Integral file = ./h2s.aoints.0 + #quartets = 7.878D+03 #integrals = 6.768D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2s.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 5722 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 1.178D+04 #integrals = 1.101D+05 #direct = 0.0% #cached =100.0% +File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -398.6974814901 6.58D-05 4.31D-05 138.2 - 2 -398.6974814901 3.02D-09 1.01D-09 138.9 + 1 -398.6974814875 6.58D-05 4.31D-05 1.9 + 2 -398.6974814875 3.02D-09 1.01D-09 1.9 Final RHF results ------------------ - Total SCF energy = -398.697481490075 - One-electron energy = -576.489907419712 - Two-electron energy = 164.887541934081 + Total SCF energy = -398.697481487545 + One-electron energy = -576.489907421129 + Two-electron energy = 164.887541938029 Nuclear repulsion energy = 12.904883995555 - Time for solution = 30.5s + Time for solution = 0.4s + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a1 + 11 b1 12 a1 13 b2 14 b1 15 a1 + 16 a1 17 a2 18 b2 19 b1 + Final eigenvalues ----------------- @@ -1328,455 +1515,170 @@ H2S with finite nucleus at 134pm, 95 degrees 17 0.3594 18 0.3659 19 0.4266 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-8.971996D+00 - MO Center= -2.5D-17, 9.4D-19, 9.9D-02, r^2= 7.5D-02 + + Vector 2 Occ=2.000000D+00 E=-8.971996D+00 Symmetry=a1 + MO Center= -3.1D-17, -2.0D-18, 9.9D-02, r^2= 7.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 1.002913 1 S s - - Vector 3 Occ=2.000000D+00 E=-6.654041D+00 - MO Center= 1.5D-17, -8.2D-15, 1.0D-01, r^2= 6.8D-02 + + Vector 3 Occ=2.000000D+00 E=-6.654041D+00 Symmetry=b1 + MO Center= 9.5D-17, 2.5D-18, 1.0D-01, r^2= 6.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.000197 1 S py - - Vector 4 Occ=2.000000D+00 E=-6.652871D+00 - MO Center= 1.5D-17, 8.2D-15, 1.0D-01, r^2= 6.8D-02 + 6 1.000197 1 S px + + Vector 4 Occ=2.000000D+00 E=-6.652871D+00 Symmetry=a1 + MO Center= -4.1D-17, 5.5D-19, 1.0D-01, r^2= 6.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.000011 1 S pz - - Vector 5 Occ=2.000000D+00 E=-6.650433D+00 - MO Center= 7.9D-18, 6.4D-18, 1.0D-01, r^2= 6.8D-02 + + Vector 5 Occ=2.000000D+00 E=-6.650433D+00 Symmetry=b2 + MO Center= 8.0D-18, -2.0D-17, 1.0D-01, r^2= 6.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.999852 1 S px - - Vector 6 Occ=2.000000D+00 E=-9.832517D-01 - MO Center= -6.5D-17, -6.5D-16, -1.9D-01, r^2= 1.1D+00 + 7 0.999852 1 S py + + Vector 6 Occ=2.000000D+00 E=-9.832517D-01 Symmetry=a1 + MO Center= 2.8D-17, 3.9D-18, -1.9D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.867080 1 S s 28 0.314381 2 H s 33 0.314381 3 H s - - Vector 7 Occ=2.000000D+00 E=-5.948305D-01 - MO Center= -2.0D-17, 1.2D-14, -4.0D-01, r^2= 1.5D+00 + + Vector 7 Occ=2.000000D+00 E=-5.948305D-01 Symmetry=b1 + MO Center= 0.0D+00, 1.5D-23, -4.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.689903 1 S py 33 0.530241 3 H s - 28 -0.530241 2 H s 34 -0.153456 3 H s - 29 0.153456 2 H s - - Vector 8 Occ=2.000000D+00 E=-4.968985D-01 - MO Center= -3.6D-17, -1.9D-15, 1.5D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 0.777725 1 S pz 3 -0.377156 1 S s - 33 0.359902 3 H s 28 0.359902 2 H s - - Vector 9 Occ=2.000000D+00 E=-3.843927D-01 - MO Center= 3.1D-16, -9.9D-16, 5.6D-02, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 9 0.948556 1 S px - - Vector 10 Occ=0.000000D+00 E= 9.308727D-02 - MO Center= -1.3D-15, -6.4D-13, -1.3D+00, r^2= 7.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.744912 1 S s 17 -0.895871 1 S pz - 4 -0.591518 1 S s 34 -0.512199 3 H s - 29 -0.512199 2 H s 11 -0.237671 1 S pz - - Vector 11 Occ=0.000000D+00 E= 1.012015D-01 - MO Center= 2.3D-19, 6.4D-13, 4.3D-01, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 16 1.348540 1 S py 34 0.523842 3 H s - 29 -0.523842 2 H s - - Vector 12 Occ=0.000000D+00 E= 1.193725D-01 - MO Center= 1.1D-15, 5.2D-14, 1.4D+00, r^2= 7.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 1.019953 1 S pz 4 -0.845583 1 S s - 5 0.771930 1 S s 14 -0.206317 1 S pz - 34 0.187503 3 H s 29 0.187503 2 H s - - Vector 13 Occ=0.000000D+00 E= 1.263096D-01 - MO Center= 1.4D-18, -1.1D-15, 9.4D-02, r^2= 1.1D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 15 1.225609 1 S px 12 -0.428434 1 S px - 9 0.230672 1 S px - - Vector 14 Occ=0.000000D+00 E= 1.715873D-01 - MO Center= -3.3D-17, -3.8D-13, -4.0D-01, r^2= 3.4D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.950068 3 H s 29 -0.950068 2 H s - 13 0.881995 1 S py 10 -0.502181 1 S py - 33 0.312740 3 H s 28 -0.312740 2 H s - - Vector 15 Occ=0.000000D+00 E= 2.346975D-01 - MO Center= -2.6D-16, -2.5D-13, -4.8D-01, r^2= 4.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 1.804526 1 S s 34 -1.549494 3 H s - 29 -1.549494 2 H s 14 -0.998937 1 S pz - 4 0.829264 1 S s 11 0.359343 1 S pz - 17 -0.334464 1 S pz 28 -0.280024 2 H s - 33 -0.280024 3 H s - - Vector 16 Occ=0.000000D+00 E= 3.410235D-01 - MO Center= 1.0D-16, -4.4D-17, 8.6D-02, r^2= 3.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 0.844318 1 S d 0 27 0.354097 1 S d 2 - 34 0.320050 3 H s 29 0.320050 2 H s - 5 -0.300676 1 S s - - Vector 17 Occ=0.000000D+00 E= 3.593769D-01 - MO Center= -2.9D-17, 2.2D-15, 8.2D-02, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.926218 1 S d -2 - - Vector 18 Occ=0.000000D+00 E= 3.659305D-01 - MO Center= 3.0D-16, 1.3D-16, 1.2D-01, r^2= 3.0D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 0.929711 1 S d 1 - - Vector 19 Occ=0.000000D+00 E= 4.265772D-01 - MO Center= -9.2D-17, -4.4D-12, -2.3D-01, r^2= 6.3D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 2.792390 3 H s 29 -2.792390 2 H s - 24 -1.328641 1 S d -1 13 1.125653 1 S py - 16 0.974209 1 S py 33 -0.347353 3 H s - 28 0.347353 2 H s - - Vector 20 Occ=0.000000D+00 E= 4.417925D-01 - MO Center= -1.2D-15, 4.4D-12, -3.2D-01, r^2= 5.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 2.307535 2 H s 34 2.307535 3 H s - 5 -2.072491 1 S s 4 -1.097366 1 S s - 27 1.051791 1 S d 2 14 0.827208 1 S pz - 17 0.755590 1 S pz 25 -0.464925 1 S d 0 - 11 -0.208075 1 S pz 28 -0.156995 2 H s - - Vector 21 Occ=0.000000D+00 E= 7.967846D-01 - MO Center= 4.8D-15, -1.7D-11, -2.0D-01, r^2= 3.6D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 2.655361 1 S s 3 -2.027813 1 S s - 34 -1.519252 3 H s 29 -1.519252 2 H s - 33 1.272778 3 H s 28 1.272778 2 H s - 2 0.678480 1 S s 27 0.514494 1 S d 2 - 14 0.504859 1 S pz 17 -0.453526 1 S pz - - - Mulliken analysis of the total density - -------------------------------------- + 9 0.689903 1 S px 28 0.530241 2 H s + 33 -0.530241 3 H s 29 -0.153456 2 H s + 34 0.153456 3 H s - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 S 16 16.22 2.00 2.01 1.86 -0.09 0.03 6.00 4.60 -0.33 0.08 0.07 0.02 - 2 H 1 0.89 1.20 -0.35 0.04 - 3 H 1 0.89 1.20 -0.35 0.04 - - Multipole analysis of the density wrt center of charge - ------------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 18.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.461434 0.000000 0.000000 - - 2 2 0 0 -12.682474 0.000000 0.000000 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -9.001945 0.000000 6.971063 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -10.215156 0.000000 5.202971 - - - Parallel integral file used 3 records with 0 large values - - - Task times cpu: 32.5s wall: 33.2s - - - NWChem Input Module - ------------------- - - - NWChem SCF Module - ----------------- - - - H2S with finite nucleus at 134pm, 95 degrees - - - - ao basis = "ao basis" - functions = 37 - atoms = 3 - closed shells = 9 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./h2s.movecs - output vectors = ./h2s.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "ao basis" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - S user specified 11 27 5s4p2d - H user specified 3 5 2s1p - - - int_init: cando_hnd set to always be F - - Forming initial guess at 144.5s - - - Read molecular orbitals from ./h2s.movecs - - - Loading old vectors from job with title : - -H2S with finite nucleus at 134pm, 95 degrees - - - Starting SCF solution at 144.6s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-08 - Maximum no. of iterations : 20 - Final Fock-matrix accuracy: 1.000E-10 - ---------------------------------------------- - - - Integral file = ./h2s.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 5722 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 1.178D+04 #integrals = 1.101D+05 #direct = 0.0% #cached =100.0% - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -398.6974814911 4.19D-09 1.88D-09 170.6 - - - Final RHF results - ------------------ - - Total SCF energy = -398.697481491062 - One-electron energy = -576.489907420698 - Two-electron energy = 164.887541934081 - Nuclear repulsion energy = 12.904883995555 - - Time for solution = 29.7s - - - Final eigenvalues - ----------------- - - 1 - 1 -91.9687 - 2 -8.9720 - 3 -6.6540 - 4 -6.6529 - 5 -6.6504 - 6 -0.9833 - 7 -0.5948 - 8 -0.4969 - 9 -0.3844 - 10 0.0931 - 11 0.1012 - 12 0.1194 - 13 0.1263 - 14 0.1716 - 15 0.2347 - 16 0.3410 - 17 0.3594 - 18 0.3659 - 19 0.4266 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-8.971996D+00 - MO Center= -1.2D-17, -1.0D-17, 9.9D-02, r^2= 7.5D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 1.002913 1 S s - - Vector 3 Occ=2.000000D+00 E=-6.654041D+00 - MO Center= 1.5D-17, -1.8D-15, 1.0D-01, r^2= 6.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 7 1.000197 1 S py - - Vector 4 Occ=2.000000D+00 E=-6.652871D+00 - MO Center= 9.3D-18, 1.7D-15, 1.0D-01, r^2= 6.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 8 1.000011 1 S pz - - Vector 5 Occ=2.000000D+00 E=-6.650433D+00 - MO Center= 1.3D-17, 6.4D-18, 1.0D-01, r^2= 6.8D-02 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 6 0.999852 1 S px - - Vector 6 Occ=2.000000D+00 E=-9.832517D-01 - MO Center= -7.9D-17, 3.9D-16, -1.9D-01, r^2= 1.1D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.867080 1 S s 28 0.314381 2 H s - 33 0.314381 3 H s - - Vector 7 Occ=2.000000D+00 E=-5.948305D-01 - MO Center= -2.0D-17, -6.8D-16, -4.0D-01, r^2= 1.5D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.689903 1 S py 33 0.530241 3 H s - 28 -0.530241 2 H s 34 -0.153456 3 H s - 29 0.153456 2 H s - - Vector 8 Occ=2.000000D+00 E=-4.968985D-01 - MO Center= -5.8D-17, 9.7D-15, 1.5D-01, r^2= 1.5D+00 + Vector 8 Occ=2.000000D+00 E=-4.968985D-01 Symmetry=a1 + MO Center= 1.4D-17, 2.9D-18, 1.5D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 0.777725 1 S pz 3 -0.377156 1 S s 28 0.359902 2 H s 33 0.359902 3 H s - - Vector 9 Occ=2.000000D+00 E=-3.843927D-01 - MO Center= 3.5D-16, -9.9D-16, 5.6D-02, r^2= 1.5D+00 + + Vector 9 Occ=2.000000D+00 E=-3.843927D-01 Symmetry=b2 + MO Center= 0.0D+00, 2.6D-18, 5.6D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.948556 1 S px - - Vector 10 Occ=0.000000D+00 E= 9.308727D-02 - MO Center= -1.5D-15, -1.4D-12, -1.3D+00, r^2= 7.1D+00 + 10 0.948556 1 S py + + Vector 10 Occ=0.000000D+00 E= 9.308727D-02 Symmetry=a1 + MO Center= -2.8D-17, -2.2D-18, -1.3D+00, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 1.744912 1 S s 17 -0.895871 1 S pz - 4 -0.591518 1 S s 34 -0.512199 3 H s - 29 -0.512199 2 H s 11 -0.237671 1 S pz - - Vector 11 Occ=0.000000D+00 E= 1.012015D-01 - MO Center= 2.9D-17, 1.2D-12, 4.3D-01, r^2= 1.1D+01 + 4 -0.591518 1 S s 29 -0.512199 2 H s + 34 -0.512199 3 H s 11 -0.237671 1 S pz + + Vector 11 Occ=0.000000D+00 E= 1.012015D-01 Symmetry=b1 + MO Center= -6.1D-16, 3.8D-23, 4.3D-01, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 16 1.348540 1 S py 29 -0.523842 2 H s - 34 0.523842 3 H s - - Vector 12 Occ=0.000000D+00 E= 1.193725D-01 - MO Center= 1.0D-15, 3.6D-13, 1.4D+00, r^2= 7.5D+00 + 15 1.348540 1 S px 29 0.523842 2 H s + 34 -0.523842 3 H s + + Vector 12 Occ=0.000000D+00 E= 1.193725D-01 Symmetry=a1 + MO Center= 4.9D-17, 3.2D-18, 1.4D+00, r^2= 7.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.019953 1 S pz 4 -0.845583 1 S s 5 0.771930 1 S s 14 -0.206317 1 S pz 29 0.187503 2 H s 34 0.187503 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.263096D-01 - MO Center= 4.1D-16, -8.9D-16, 9.4D-02, r^2= 1.1D+01 + + Vector 13 Occ=0.000000D+00 E= 1.263096D-01 Symmetry=b2 + MO Center= -3.3D-16, 5.6D-16, 9.4D-02, r^2= 1.1D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.225609 1 S px 12 -0.428434 1 S px - 9 0.230672 1 S px - - Vector 14 Occ=0.000000D+00 E= 1.715873D-01 - MO Center= 3.6D-17, -4.6D-13, -4.0D-01, r^2= 3.4D+00 + 16 1.225609 1 S py 13 -0.428434 1 S py + 10 0.230672 1 S py + + Vector 14 Occ=0.000000D+00 E= 1.715873D-01 Symmetry=b1 + MO Center= -1.7D-16, -2.5D-32, -4.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.950068 3 H s 29 -0.950068 2 H s - 13 0.881995 1 S py 10 -0.502181 1 S py - 33 0.312740 3 H s 28 -0.312740 2 H s - - Vector 15 Occ=0.000000D+00 E= 2.346975D-01 - MO Center= -3.8D-16, -2.1D-13, -4.8D-01, r^2= 4.3D+00 + 34 -0.950068 3 H s 29 0.950068 2 H s + 12 0.881995 1 S px 9 -0.502181 1 S px + 28 0.312740 2 H s 33 -0.312740 3 H s + + Vector 15 Occ=0.000000D+00 E= 2.346975D-01 Symmetry=a1 + MO Center= -3.3D-16, -8.7D-16, -4.8D-01, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 1.804526 1 S s 34 -1.549494 3 H s - 29 -1.549494 2 H s 14 -0.998937 1 S pz + 5 1.804526 1 S s 29 -1.549494 2 H s + 34 -1.549494 3 H s 14 -0.998937 1 S pz 4 0.829264 1 S s 11 0.359343 1 S pz 17 -0.334464 1 S pz 28 -0.280024 2 H s 33 -0.280024 3 H s - - Vector 16 Occ=0.000000D+00 E= 3.410235D-01 - MO Center= 1.5D-18, 5.7D-16, 8.6D-02, r^2= 3.1D+00 + + Vector 16 Occ=0.000000D+00 E= 3.410235D-01 Symmetry=a1 + MO Center= -3.3D-14, -2.6D-17, 8.6D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.844318 1 S d 0 27 0.354097 1 S d 2 + 25 0.844318 1 S d 0 27 -0.354097 1 S d 2 34 0.320050 3 H s 29 0.320050 2 H s 5 -0.300676 1 S s - - Vector 17 Occ=0.000000D+00 E= 3.593769D-01 - MO Center= -3.1D-17, 2.0D-15, 8.2D-02, r^2= 3.0D+00 + + Vector 17 Occ=0.000000D+00 E= 3.593769D-01 Symmetry=a2 + MO Center= 1.4D-15, -1.4D-16, 8.2D-02, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.926218 1 S d -2 - - Vector 18 Occ=0.000000D+00 E= 3.659305D-01 - MO Center= -1.8D-16, 1.6D-16, 1.2D-01, r^2= 3.0D+00 + + Vector 18 Occ=0.000000D+00 E= 3.659305D-01 Symmetry=b2 + MO Center= 1.5D-15, -2.3D-17, 1.2D-01, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 0.929711 1 S d 1 - - Vector 19 Occ=0.000000D+00 E= 4.265772D-01 - MO Center= 3.1D-17, -5.4D-12, -2.3D-01, r^2= 6.3D+00 + 24 0.929711 1 S d -1 + + Vector 19 Occ=0.000000D+00 E= 4.265772D-01 Symmetry=b1 + MO Center= -2.9D-11, 1.7D-16, -2.3D-01, r^2= 6.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 2.792390 3 H s 29 -2.792390 2 H s - 24 -1.328641 1 S d -1 13 1.125653 1 S py - 16 0.974209 1 S py 33 -0.347353 3 H s - 28 0.347353 2 H s - - Vector 20 Occ=0.000000D+00 E= 4.417925D-01 - MO Center= 4.5D-16, 5.2D-12, -3.2D-01, r^2= 5.1D+00 + 29 2.792390 2 H s 34 -2.792390 3 H s + 26 1.328641 1 S d 1 12 1.125653 1 S px + 15 0.974209 1 S px 28 -0.347353 2 H s + 33 0.347353 3 H s + + Vector 20 Occ=0.000000D+00 E= 4.417925D-01 Symmetry=a1 + MO Center= 3.1D-11, 3.6D-16, -3.2D-01, r^2= 5.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 2.307535 2 H s 34 2.307535 3 H s + 34 2.307535 3 H s 29 2.307535 2 H s 5 -2.072491 1 S s 4 -1.097366 1 S s - 27 1.051791 1 S d 2 14 0.827208 1 S pz + 27 -1.051791 1 S d 2 14 0.827208 1 S pz 17 0.755590 1 S pz 25 -0.464925 1 S d 0 - 11 -0.208075 1 S pz 28 -0.156995 2 H s - - Vector 21 Occ=0.000000D+00 E= 7.967846D-01 - MO Center= -1.9D-15, -1.7D-11, -2.0D-01, r^2= 3.6D+00 + 11 -0.208075 1 S pz 33 -0.156995 3 H s + + Vector 21 Occ=0.000000D+00 E= 7.967846D-01 Symmetry=a1 + MO Center= -1.1D-12, 1.4D-16, -2.0D-01, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 2.655361 1 S s 3 -2.027813 1 S s - 34 -1.519252 3 H s 29 -1.519252 2 H s - 33 1.272778 3 H s 28 1.272778 2 H s - 2 0.678480 1 S s 27 0.514494 1 S d 2 + 4 2.655362 1 S s 3 -2.027813 1 S s + 29 -1.519252 2 H s 34 -1.519252 3 H s + 28 1.272778 2 H s 33 1.272778 3 H s + 2 0.678480 1 S s 27 -0.514494 1 S d 2 14 0.504859 1 S pz 17 -0.453526 1 S pz - - + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.08862698 + + moments of inertia (a.u.) + ------------------ + 5.549294925063 0.000000000000 0.000000000000 + 0.000000000000 12.574906896599 0.000000000000 + 0.000000000000 0.000000000000 7.025611971536 + Mulliken analysis of the total density -------------------------------------- @@ -1785,36 +1687,372 @@ H2S with finite nucleus at 134pm, 95 degrees 1 S 16 16.22 2.00 2.01 1.86 -0.09 0.03 6.00 4.60 -0.33 0.08 0.07 0.02 2 H 1 0.89 1.20 -0.35 0.04 3 H 1 0.89 1.20 -0.35 0.04 - - Multipole analysis of the density wrt center of charge - ------------------------------------------------------ - + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 18.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.461434 0.000000 0.000000 - - 2 2 0 0 -12.682474 0.000000 0.000000 + + 2 2 0 0 -9.001945 0.000000 6.971063 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -9.001945 0.000000 6.971063 + 2 0 2 0 -12.682474 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -10.215156 0.000000 5.202971 - - - Parallel integral file used 3 records with 0 large values - Task times cpu: 31.7s wall: 32.3s - - + Parallel integral file used 4 records with 0 large values + + + Task times cpu: 0.4s wall: 0.5s + + NWChem Input Module ------------------- - - + + + NWChem SCF Module + ----------------- + + + H2S with finite nucleus at 134pm, 95 degrees + + + + ao basis = "ao basis" + functions = 37 + atoms = 3 + closed shells = 9 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2s.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2s.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + S user specified 11 27 5s4p2d + H user specified 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + a1 17 + a2 3 + b1 10 + b2 7 + + + Forming initial guess at 2.1s + + + Loading old vectors from job with title : + +H2S with finite nucleus at 134pm, 95 degrees + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a1 + 11 b1 12 a1 13 b2 14 b1 15 a1 + 16 a1 17 a2 18 b2 19 b1 + + + Starting SCF solution at 2.1s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-08 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-10 + ---------------------------------------------- + + + #quartets = 7.878D+03 #integrals = 6.768D+04 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2s.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 20851 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -398.6974814885 4.18D-09 1.88D-09 2.3 + + + Final RHF results + ------------------ + + Total SCF energy = -398.697481488536 + One-electron energy = -576.489907422116 + Two-electron energy = 164.887541938024 + Nuclear repulsion energy = 12.904883995555 + + Time for solution = 0.3s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a1 + 11 b1 12 a1 13 b2 14 b1 15 a1 + 16 a1 17 a2 18 b2 19 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -91.9687 + 2 -8.9720 + 3 -6.6540 + 4 -6.6529 + 5 -6.6504 + 6 -0.9833 + 7 -0.5948 + 8 -0.4969 + 9 -0.3844 + 10 0.0931 + 11 0.1012 + 12 0.1194 + 13 0.1263 + 14 0.1716 + 15 0.2347 + 16 0.3410 + 17 0.3594 + 18 0.3659 + 19 0.4266 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-8.971996D+00 Symmetry=a1 + MO Center= 1.5D-20, 4.4D-36, 9.9D-02, r^2= 7.5D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 1.002913 1 S s + + Vector 3 Occ=2.000000D+00 E=-6.654041D+00 Symmetry=b1 + MO Center= 9.0D-17, 2.5D-18, 1.0D-01, r^2= 6.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 6 1.000197 1 S px + + Vector 4 Occ=2.000000D+00 E=-6.652871D+00 Symmetry=a1 + MO Center= -4.1D-17, 5.5D-19, 1.0D-01, r^2= 6.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 8 1.000011 1 S pz + + Vector 5 Occ=2.000000D+00 E=-6.650433D+00 Symmetry=b2 + MO Center= 8.0D-18, -2.0D-17, 1.0D-01, r^2= 6.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 0.999852 1 S py + + Vector 6 Occ=2.000000D+00 E=-9.832517D-01 Symmetry=a1 + MO Center= 5.6D-17, 3.9D-18, -1.9D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.867080 1 S s 28 0.314381 2 H s + 33 0.314381 3 H s + + Vector 7 Occ=2.000000D+00 E=-5.948305D-01 Symmetry=b1 + MO Center= -1.1D-16, 1.5D-23, -4.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 9 0.689903 1 S px 28 0.530241 2 H s + 33 -0.530241 3 H s 29 -0.153456 2 H s + 34 0.153456 3 H s + + Vector 8 Occ=2.000000D+00 E=-4.968985D-01 Symmetry=a1 + MO Center= 0.0D+00, 2.9D-18, 1.5D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.777725 1 S pz 3 -0.377156 1 S s + 28 0.359902 2 H s 33 0.359902 3 H s + + Vector 9 Occ=2.000000D+00 E=-3.843927D-01 Symmetry=b2 + MO Center= 0.0D+00, -1.0D-19, 5.6D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.948556 1 S py + + Vector 10 Occ=0.000000D+00 E= 9.308727D-02 Symmetry=a1 + MO Center= -1.1D-16, -2.2D-18, -1.3D+00, r^2= 7.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.744912 1 S s 17 -0.895871 1 S pz + 4 -0.591518 1 S s 29 -0.512199 2 H s + 34 -0.512199 3 H s 11 -0.237671 1 S pz + + Vector 11 Occ=0.000000D+00 E= 1.012015D-01 Symmetry=b1 + MO Center= -3.3D-16, -1.7D-33, 4.3D-01, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.348540 1 S px 29 0.523842 2 H s + 34 -0.523842 3 H s + + Vector 12 Occ=0.000000D+00 E= 1.193725D-01 Symmetry=a1 + MO Center= -4.2D-17, 3.2D-18, 1.4D+00, r^2= 7.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.019953 1 S pz 4 -0.845583 1 S s + 5 0.771930 1 S s 14 -0.206317 1 S pz + 29 0.187503 2 H s 34 0.187503 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.263096D-01 Symmetry=b2 + MO Center= -3.3D-16, 5.6D-16, 9.4D-02, r^2= 1.1D+01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.225609 1 S py 13 -0.428434 1 S py + 10 0.230672 1 S py + + Vector 14 Occ=0.000000D+00 E= 1.715873D-01 Symmetry=b1 + MO Center= 2.8D-16, -2.9D-26, -4.0D-01, r^2= 3.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 0.950068 3 H s 29 -0.950068 2 H s + 12 -0.881995 1 S px 9 0.502181 1 S px + 28 -0.312740 2 H s 33 0.312740 3 H s + + Vector 15 Occ=0.000000D+00 E= 2.346975D-01 Symmetry=a1 + MO Center= -2.2D-16, -8.7D-16, -4.8D-01, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 1.804526 1 S s 34 -1.549494 3 H s + 29 -1.549494 2 H s 14 -0.998937 1 S pz + 4 0.829264 1 S s 11 0.359343 1 S pz + 17 -0.334464 1 S pz 28 -0.280024 2 H s + 33 -0.280024 3 H s + + Vector 16 Occ=0.000000D+00 E= 3.410235D-01 Symmetry=a1 + MO Center= -3.3D-14, -2.6D-17, 8.6D-02, r^2= 3.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.844318 1 S d 0 27 -0.354097 1 S d 2 + 34 0.320050 3 H s 29 0.320050 2 H s + 5 -0.300676 1 S s + + Vector 17 Occ=0.000000D+00 E= 3.593769D-01 Symmetry=a2 + MO Center= 1.4D-15, -1.4D-16, 8.2D-02, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 0.926218 1 S d -2 + + Vector 18 Occ=0.000000D+00 E= 3.659305D-01 Symmetry=b2 + MO Center= 1.5D-15, -2.3D-17, 1.2D-01, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 0.929711 1 S d -1 + + Vector 19 Occ=0.000000D+00 E= 4.265772D-01 Symmetry=b1 + MO Center= -2.9D-11, 1.7D-16, -2.3D-01, r^2= 6.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 2.792390 2 H s 34 -2.792390 3 H s + 26 1.328641 1 S d 1 12 1.125653 1 S px + 15 0.974209 1 S px 28 -0.347353 2 H s + 33 0.347353 3 H s + + Vector 20 Occ=0.000000D+00 E= 4.417925D-01 Symmetry=a1 + MO Center= 3.1D-11, 3.6D-16, -3.2D-01, r^2= 5.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.307535 3 H s 29 2.307535 2 H s + 5 -2.072491 1 S s 4 -1.097366 1 S s + 27 -1.051791 1 S d 2 14 0.827208 1 S pz + 17 0.755590 1 S pz 25 -0.464925 1 S d 0 + 11 -0.208075 1 S pz 33 -0.156995 3 H s + + Vector 21 Occ=0.000000D+00 E= 7.967846D-01 Symmetry=a1 + MO Center= -1.1D-12, 1.4D-16, -2.0D-01, r^2= 3.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 2.655362 1 S s 3 -2.027813 1 S s + 29 -1.519252 2 H s 34 -1.519252 3 H s + 28 1.272778 2 H s 33 1.272778 3 H s + 2 0.678480 1 S s 27 -0.514494 1 S d 2 + 14 0.504859 1 S pz 17 -0.453526 1 S pz + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.08862698 + + moments of inertia (a.u.) + ------------------ + 5.549294925063 0.000000000000 0.000000000000 + 0.000000000000 12.574906896599 0.000000000000 + 0.000000000000 0.000000000000 7.025611971536 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 S 16 16.22 2.00 2.01 1.86 -0.09 0.03 6.00 4.60 -0.33 0.08 0.07 0.02 + 2 H 1 0.89 1.20 -0.35 0.04 + 3 H 1 0.89 1.20 -0.35 0.04 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 18.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.461434 0.000000 0.000000 + + 2 2 0 0 -9.001945 0.000000 6.971063 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -12.682474 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -10.215156 0.000000 5.202971 + + + Parallel integral file used 4 records with 0 large values + + + Task times cpu: 0.4s wall: 0.4s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1825,11 +2063,11 @@ H2S with finite nucleus at 134pm, 95 degrees ------------------------------ create destroy get put acc scatter gather read&inc -calls: 612 612 7551 4725 6120 0 0 0 -bytes total: 7.29e+06 3.38e+06 2.75e+06 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 146952 bytes - +calls: 900 900 6674 2790 2473 0 0 266 +number of processes/call 1.56e+00 1.44e+00 1.19e+00 0.00e+00 0.00e+00 +bytes total: 7.19e+06 2.49e+06 1.51e+06 0.00e+00 0.00e+00 2.13e+03 +bytes remote: 2.02e+06 5.85e+05 5.54e+05 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 83032 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1838,60 +2076,47 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 32 14 + maximum number of blocks 18 14 current total bytes 0 0 - maximum total bytes 4881776 7820964 - maximum total K-bytes 4882 7821 - maximum total M-bytes 5 8 + maximum total bytes 1066712 22509800 + maximum total K-bytes 1067 22510 + maximum total M-bytes 2 23 + + + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 3.3.1" (1999), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - Anchell, J.; Apra, E.; Bernholdt, D.; Borowski, P.; Bylaska, E.; - Clark, T.; Clerc, D.; Dachsel, H.; de Jong, W.; Deegan, M.; - Dupuis, M.; Dyall, K.; Elwood, D.; Fann, G.; Fruchtl, H.; - Glendenning, E.; Gutowski, M.; Harrison, R.; Hess, A.; - Jaffe, J.; Johnson, B.; Ju, J.; Kendall, R.; Kobayashi, R.; - Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; - Nichols, J.; Nieplocha, J.; Rendall, A.; Rosing, M.;Sandrone, G; - Stave, M.; Straatsma, T.;Taylor, H.; Thomas, G.; van Lenthe, J.; - Windus, T; Wolinski, K.; Wong, A.; Zhang, Z.; "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 3.3.1" (1999), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - REFERENCES - ---------- - - Where appropriate, please cite the following reference(s) - when publishing results obtained with NWChem: - - - 1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison, - R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, - H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha, - "Parallel Computational Chemistry Made Easier: The Development of NWChem," - Int. J. Quantum Chem. Symposium 29, 475-483 (1995). - - - - Total times cpu: 171.4s wall: 175.8s + Total times cpu: 2.3s wall: 2.5s diff --git a/QA/tests/h3_dirdyvtst/h3_dirdyvtst.nw b/QA/tests/h3_dirdyvtst/h3_dirdyvtst.nw index c1eb3fe5f9..8c08eae2aa 100644 --- a/QA/tests/h3_dirdyvtst/h3_dirdyvtst.nw +++ b/QA/tests/h3_dirdyvtst/h3_dirdyvtst.nw @@ -1,3 +1,4 @@ +echo start h3 basis diff --git a/QA/tests/h3tr1/h3tr1.nw b/QA/tests/h3tr1/h3tr1.nw index 125e4f5768..99bdc6fbc6 100644 --- a/QA/tests/h3tr1/h3tr1.nw +++ b/QA/tests/h3tr1/h3tr1.nw @@ -1,3 +1,4 @@ +echo start h3 basis diff --git a/QA/tests/had/had_em.nw b/QA/tests/had/had_em.nw index 8e9864dbc6..d45b2466a6 100644 --- a/QA/tests/had/had_em.nw +++ b/QA/tests/had/had_em.nw @@ -1,3 +1,4 @@ +echo memory heap 1 mb stack 128 mb global 20 mb start had diff --git a/QA/tests/had/had_md.nw b/QA/tests/had/had_md.nw index 2f7dbd0f36..897f13685c 100644 --- a/QA/tests/had/had_md.nw +++ b/QA/tests/had/had_md.nw @@ -1,3 +1,4 @@ +echo memory noverify heap 1 mb stack 128 mb global 20 mb start had diff --git a/QA/tests/hess_c6h6/hess_c6h6.out b/QA/tests/hess_c6h6/hess_c6h6.out index 4dc2f5ee1e..2a7aec9b52 100644 --- a/QA/tests/hess_c6h6/hess_c6h6.out +++ b/QA/tests/hess_c6h6/hess_c6h6.out @@ -33,7 +33,7 @@ task scf freq - Northwest Computational Chemistry Package (NWChem) 4.0 + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ @@ -41,78 +41,43 @@ task scf freq Pacific Northwest National Laboratory Richland, WA 99352 - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = skor - program = /home/windus/nwchem/bin/LINUX/nwchem - date = Wed Jan 30 16:49:11 2002 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:35:08 2010 - compiled = Wed Jan 30 16:22:32 PST 2002 - source = /home/windus/nwchem + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = hess_c6h6.nw prefix = c6h6. - data base = ./c6h6.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/c6h6.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -120,19 +85,19 @@ task scf freq Memory information ------------------ - heap = 29491194 doubles = 225.0 Mbytes - stack = 9830387 doubles = 75.0 Mbytes - global = 39321604 doubles = 300.0 Mbytes (within heap+stack) - total = 39321581 doubles = 300.0 Mbytes - verify = yes - hardfail = no + heap = 9830401 doubles = 75.0 Mbytes + stack = 9830401 doubles = 75.0 Mbytes + global = 19660800 doubles = 150.0 Mbytes (distinct from heap & stack) + total = 39321602 doubles = 300.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - 0 permanent = . - 0 scratch = . + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir @@ -141,9 +106,8 @@ task scf freq ------------------- - benzene in sto-3g - ----------------- - + benzene in sto-3g + ----------------- D6H symmetry detected ------ @@ -262,6 +226,24 @@ task scf freq 53 Torsion 9 3 4 10 0.00000 54 Torsion 9 3 5 11 0.00000 + + XYZ format geometry + ------------------- + 12 + geometry + C 0.98059137 0.98059137 0.00000000 + C -1.33951272 0.35892135 0.00000000 + C 0.35892135 -1.33951272 0.00000000 + C -0.98059137 -0.98059137 0.00000000 + C 1.33951272 -0.35892135 0.00000000 + C -0.35892135 1.33951272 0.00000000 + H 1.74604855 1.74604855 0.00000000 + H -2.38514668 0.63909813 0.00000000 + H 0.63909813 -2.38514668 0.00000000 + H -1.74604855 -1.74604855 0.00000000 + H 2.38514668 -0.63909813 0.00000000 + H -0.63909813 2.38514668 0.00000000 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -315,7 +297,7 @@ task scf freq library name resolved from: .nwchemrc - library file name is: + library file name is: Basis "ao basis" -> "" (cartesian) ----- @@ -379,7 +361,7 @@ task scf freq charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./c6h6.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/c6h6.movecs use symmetry = F symmetry adapt = F @@ -393,7 +375,7 @@ task scf freq - Forming initial guess at 0.2s + Forming initial guess at 0.1s Superposition of Atomic Density Guess @@ -411,7 +393,7 @@ task scf freq LUMO = 0.232560 - Starting SCF solution at 1.2s + Starting SCF solution at 0.1s @@ -419,37 +401,28 @@ task scf freq Quadratically convergent ROHF Convergence threshold : 1.000E-06 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-08 ---------------------------------------------- - Integral file = ./c6h6.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 52447 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 4.198E+04 #integrals = 1.343E+05 #direct = 0.0% #cached =100.0% - - iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -227.8564642862 5.70E-01 2.22E-01 3.6 - 2 -227.8912746678 3.08E-02 1.33E-02 3.7 - 3 -227.8913603235 3.35E-04 1.25E-04 3.7 - 4 -227.8913603301 7.83E-08 3.13E-08 3.8 + 1 -227.8564643835 5.70D-01 2.22D-01 0.3 + 2 -227.8912747193 3.08D-02 1.33D-02 0.6 + 3 -227.8913603756 3.60D-04 1.50D-04 1.0 + 4 -227.8913603815 3.75D-08 1.50D-08 1.6 Final RHF results ------------------ - Total SCF energy = -227.891360330094 - One-electron energy = -713.847675319477 - Two-electron energy = 281.416886850742 + Total SCF energy = -227.891360381534 + One-electron energy = -713.847676398154 + Two-electron energy = 281.416887877979 Nuclear repulsion energy = 204.539428138641 - Time for solution = 2.6s + Time for solution = 1.5s Final eigenvalues @@ -491,232 +464,232 @@ task scf freq ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 7 Occ=2.000000E+00 E=-1.095688E+00 - MO Center= 7.8E-14, 4.6E-14, -2.2E-16, r^2= 2.1E+00 + Vector 7 Occ=2.000000D+00 E=-1.095688D+00 + MO Center= 1.9D-14, -1.2D-13, -5.7D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.263506 1 C s 17 0.263506 4 C s + 17 0.263506 4 C s 2 0.263506 1 C s + 12 0.263506 3 C s 27 0.263506 6 C s 22 0.263506 5 C s 7 0.263506 2 C s - 27 0.263506 6 C s 12 0.263506 3 C s - Vector 8 Occ=2.000000E+00 E=-9.581600E-01 - MO Center= -3.0E-14, -5.5E-14, -3.7E-17, r^2= 2.9E+00 + Vector 8 Occ=2.000000D+00 E=-9.581599D-01 + MO Center= 5.5D-14, -9.9D-15, -2.6D-16, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.394126 4 C s 2 -0.394126 1 C s - 7 0.197074 2 C s 22 -0.197074 5 C s - 12 0.197052 3 C s 27 -0.197052 6 C s + 2 0.394126 1 C s 17 -0.394126 4 C s + 27 0.197071 6 C s 12 -0.197071 3 C s + 22 0.197055 5 C s 7 -0.197055 2 C s - Vector 9 Occ=2.000000E+00 E=-9.581600E-01 - MO Center= -1.8E-15, 2.5E-14, 5.2E-17, r^2= 2.9E+00 + Vector 9 Occ=2.000000D+00 E=-9.581599D-01 + MO Center= -6.6D-14, 9.8D-15, -2.3D-16, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.341330 6 C s 12 -0.341330 3 C s - 22 -0.341317 5 C s 7 0.341317 2 C s + 7 0.341328 2 C s 22 -0.341328 5 C s + 12 -0.341319 3 C s 27 0.341319 6 C s - Vector 10 Occ=2.000000E+00 E=-7.690193E-01 - MO Center= -3.3E-15, -4.2E-14, 3.2E-18, r^2= 3.8E+00 + Vector 10 Occ=2.000000D+00 E=-7.690193D-01 + MO Center= 6.2D-15, -6.0D-15, 2.5D-18, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.334988 1 C s 17 0.334988 4 C s - 13 -0.205877 3 C px 28 0.205877 6 C px - 9 -0.205877 2 C py 24 0.205877 5 C py + 13 -0.205878 3 C px 28 0.205878 6 C px + 24 0.205875 5 C py 9 -0.205875 2 C py 34 0.177033 10 H s 31 0.177033 7 H s - 22 -0.167494 5 C s 7 -0.167494 2 C s + 7 -0.167499 2 C s 22 -0.167499 5 C s - Vector 11 Occ=2.000000E+00 E=-7.690193E-01 - MO Center= -8.4E-15, -1.0E-14, 1.8E-16, r^2= 3.8E+00 + Vector 11 Occ=2.000000D+00 E=-7.690193D-01 + MO Center= -1.7D-14, -2.8D-14, 2.4D-16, r^2= 3.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.290108 6 C s 12 0.290108 3 C s - 7 -0.290108 2 C s 22 -0.290108 5 C s - 3 -0.164899 1 C px 18 0.164899 4 C px - 4 0.164899 1 C py 19 -0.164899 4 C py - 33 0.153315 9 H s 36 0.153315 12 H s + 27 0.290111 6 C s 12 0.290111 3 C s + 22 -0.290106 5 C s 7 -0.290106 2 C s + 18 0.164900 4 C px 3 -0.164900 1 C px + 19 -0.164898 4 C py 4 0.164898 1 C py + 33 0.153317 9 H s 36 0.153317 12 H s - Vector 12 Occ=2.000000E+00 E=-6.657572E-01 - MO Center= 6.7E-14, 1.5E-14, -6.4E-17, r^2= 4.2E+00 + Vector 12 Occ=2.000000D+00 E=-6.657572D-01 + MO Center= 3.7D-15, -1.3D-13, 4.6D-16, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.226061 3 C py 23 -0.226061 5 C px 8 0.226061 2 C px 29 -0.226061 6 C py - 31 -0.174805 7 H s 34 -0.174805 10 H s - 33 -0.174805 9 H s 36 -0.174805 12 H s - 32 -0.174805 8 H s 35 -0.174805 11 H s + 34 -0.174805 10 H s 31 -0.174805 7 H s + 33 -0.174805 9 H s 32 -0.174805 8 H s + 35 -0.174805 11 H s 36 -0.174805 12 H s - Vector 13 Occ=2.000000E+00 E=-5.936950E-01 - MO Center= 1.6E-15, -6.0E-14, 3.4E-17, r^2= 5.3E+00 + Vector 13 Occ=2.000000D+00 E=-5.936949D-01 + MO Center= -4.1D-14, -6.9D-14, 4.0D-16, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 0.232364 10 H s 31 -0.232364 7 H s - 35 0.232364 11 H s 32 -0.232364 8 H s 36 0.232364 12 H s 33 -0.232364 9 H s - 12 -0.218439 3 C s 27 0.218439 6 C s - 22 0.218439 5 C s 7 -0.218439 2 C s + 35 0.232364 11 H s 32 -0.232364 8 H s + 7 -0.218439 2 C s 12 -0.218439 3 C s + 27 0.218439 6 C s 22 0.218439 5 C s - Vector 14 Occ=2.000000E+00 E=-5.572843E-01 - MO Center= -2.5E-15, 1.7E-14, 1.3E-25, r^2= 2.7E+00 + Vector 14 Occ=2.000000D+00 E=-5.572842D-01 + MO Center= 2.5D-14, 3.7D-14, 3.1D-26, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.320837 5 C py 9 0.320837 2 C py - 28 -0.320837 6 C px 13 -0.320837 3 C px - 4 -0.234869 1 C py 19 -0.234869 4 C py - 3 0.234869 1 C px 18 0.234869 4 C px + 13 0.320837 3 C px 28 0.320837 6 C px + 24 -0.320837 5 C py 9 -0.320837 2 C py + 18 -0.234869 4 C px 3 -0.234869 1 C px + 4 0.234869 1 C py 19 0.234869 4 C py - Vector 15 Occ=2.000000E+00 E=-5.361057E-01 - MO Center= 2.9E-14, -4.0E-14, 2.3E-17, r^2= 3.9E+00 + Vector 15 Occ=2.000000D+00 E=-5.361056D-01 + MO Center= 9.3D-14, 1.8D-14, -5.6D-17, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 31 0.282557 7 H s 34 -0.282557 10 H s - 19 0.261503 4 C py 4 0.261503 1 C py - 18 0.261497 4 C px 3 0.261497 1 C px - 23 0.155871 5 C px 8 0.155871 2 C px - 14 0.155841 3 C py 29 0.155841 6 C py + 4 0.261500 1 C py 19 0.261500 4 C py + 18 0.261500 4 C px 3 0.261500 1 C px + 23 0.155856 5 C px 8 0.155856 2 C px + 29 0.155855 6 C py 14 0.155855 3 C py - Vector 16 Occ=2.000000E+00 E=-5.361057E-01 - MO Center= -4.0E-15, 2.9E-14, 3.5E-17, r^2= 3.9E+00 + Vector 16 Occ=2.000000D+00 E=-5.361056D-01 + MO Center= -7.8D-14, -3.2D-14, 3.7D-17, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 0.322501 6 C py 14 0.322501 3 C py - 23 -0.322487 5 C px 8 -0.322487 2 C px - 36 0.244708 12 H s 33 -0.244708 9 H s - 32 0.244695 8 H s 35 -0.244695 11 H s + 14 0.322494 3 C py 29 0.322494 6 C py + 8 -0.322493 2 C px 23 -0.322493 5 C px + 33 -0.244701 9 H s 36 0.244701 12 H s + 32 0.244701 8 H s 35 -0.244701 11 H s - Vector 17 Occ=2.000000E+00 E=-4.609188E-01 - MO Center= 7.4E-14, -1.7E-14, 1.4E-16, r^2= 2.6E+00 + Vector 17 Occ=2.000000D+00 E=-4.609188D-01 + MO Center= -3.2D-14, -1.1D-13, -3.5D-17, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.333324 5 C pz 15 0.333324 3 C pz - 10 0.333324 2 C pz 30 0.333324 6 C pz - 5 0.333324 1 C pz 20 0.333324 4 C pz + 20 0.333324 4 C pz 5 0.333324 1 C pz + 15 0.333324 3 C pz 10 0.333324 2 C pz + 25 0.333324 5 C pz 30 0.333324 6 C pz - Vector 18 Occ=2.000000E+00 E=-4.337943E-01 - MO Center= -1.9E-14, 3.0E-14, -2.9E-20, r^2= 4.0E+00 + Vector 18 Occ=2.000000D+00 E=-4.337944D-01 + MO Center= 2.2D-14, 1.8D-13, -1.7D-20, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.299150 10 H s 31 0.299150 7 H s - 28 -0.242209 6 C px 13 0.242209 3 C px - 24 -0.242205 5 C py 9 0.242205 2 C py - 23 -0.211369 5 C px 8 0.211369 2 C px - 29 -0.211366 6 C py 14 0.211366 3 C py + 31 0.299150 7 H s 34 0.299150 10 H s + 28 -0.242241 6 C px 13 0.242241 3 C px + 9 0.242172 2 C py 24 -0.242172 5 C py + 8 0.211397 2 C px 23 -0.211397 5 C px + 29 -0.211337 6 C py 14 0.211337 3 C py - Vector 19 Occ=2.000000E+00 E=-4.337943E-01 - MO Center= -1.1E-13, 7.0E-14, 2.3E-18, r^2= 4.0E+00 + Vector 19 Occ=2.000000D+00 E=-4.337944D-01 + MO Center= -1.5D-14, 1.6D-13, 1.8D-18, r^2= 4.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.259073 12 H s 33 0.259073 9 H s - 32 -0.259070 8 H s 35 -0.259070 11 H s - 19 0.235691 4 C py 4 -0.235691 1 C py - 18 -0.235688 4 C px 3 0.235688 1 C px - 9 -0.224404 2 C py 24 0.224404 5 C py + 36 0.259095 12 H s 33 0.259095 9 H s + 32 -0.259049 8 H s 35 -0.259049 11 H s + 4 -0.235721 1 C py 19 0.235721 4 C py + 3 0.235659 1 C px 18 -0.235659 4 C px + 9 -0.224439 2 C py 24 0.224439 5 C py - Vector 20 Occ=2.000000E+00 E=-2.826633E-01 - MO Center= -3.2E-14, -3.3E-14, -1.2E-16, r^2= 2.6E+00 + Vector 20 Occ=2.000000D+00 E=-2.826632D-01 + MO Center= 6.9D-14, 7.1D-14, 1.4D-16, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.531263 4 C pz 5 -0.531263 1 C pz - 10 0.265650 2 C pz 25 -0.265650 5 C pz - 15 0.265613 3 C pz 30 -0.265613 6 C pz + 5 0.531263 1 C pz 20 -0.531263 4 C pz + 30 0.265646 6 C pz 15 -0.265646 3 C pz + 25 0.265617 5 C pz 10 -0.265617 2 C pz - Vector 21 Occ=2.000000E+00 E=-2.826633E-01 - MO Center= -4.8E-14, 4.2E-14, 1.0E-16, r^2= 2.6E+00 + Vector 21 Occ=2.000000D+00 E=-2.826632D-01 + MO Center= -3.6D-14, 4.1D-14, -6.2D-17, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 30 0.460098 6 C pz 15 -0.460098 3 C pz - 10 0.460077 2 C pz 25 -0.460077 5 C pz + 10 0.460096 2 C pz 25 -0.460096 5 C pz + 30 0.460079 6 C pz 15 -0.460079 3 C pz - Vector 22 Occ=0.000000E+00 E= 2.707616E-01 - MO Center= -6.5E-14, -6.4E-14, -3.6E-18, r^2= 2.7E+00 + Vector 22 Occ=0.000000D+00 E= 2.707617D-01 + MO Center= -6.7D-14, -6.8D-14, 6.1D-17, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.659712 4 C pz 5 0.659712 1 C pz - 15 -0.329860 3 C pz 30 -0.329860 6 C pz - 10 -0.329851 2 C pz 25 -0.329851 5 C pz + 15 -0.329874 3 C pz 30 -0.329874 6 C pz + 10 -0.329837 2 C pz 25 -0.329837 5 C pz - Vector 23 Occ=0.000000E+00 E= 2.707616E-01 - MO Center= 2.4E-14, -1.8E-14, -3.6E-16, r^2= 2.7E+00 + Vector 23 Occ=0.000000D+00 E= 2.707617D-01 + MO Center= 2.5D-14, -2.9D-14, -3.1D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 0.571330 5 C pz 10 0.571330 2 C pz - 15 -0.571324 3 C pz 30 -0.571324 6 C pz + 25 0.571338 5 C pz 10 0.571338 2 C pz + 15 -0.571316 3 C pz 30 -0.571316 6 C pz - Vector 24 Occ=0.000000E+00 E= 5.091219E-01 - MO Center= 4.7E-14, 8.9E-14, -2.1E-16, r^2= 2.7E+00 + Vector 24 Occ=0.000000D+00 E= 5.091219D-01 + MO Center= 4.1D-14, 9.4D-14, 6.3D-16, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.524401 1 C pz 20 -0.524401 4 C pz - 25 -0.524401 5 C pz 10 0.524401 2 C pz - 30 -0.524401 6 C pz 15 0.524401 3 C pz + 30 0.524401 6 C pz 25 0.524401 5 C pz + 10 -0.524401 2 C pz 15 -0.524401 3 C pz + 5 -0.524401 1 C pz 20 0.524401 4 C pz - Vector 25 Occ=0.000000E+00 E= 5.792551E-01 - MO Center= 2.6E-13, 2.6E-13, 1.3E-18, r^2= 5.6E+00 + Vector 25 Occ=0.000000D+00 E= 5.792548D-01 + MO Center= 2.1D-13, -1.6D-13, -5.7D-18, r^2= 5.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 35 0.512477 11 H s 32 0.512477 8 H s - 36 0.512477 12 H s 33 0.512477 9 H s 31 0.512477 7 H s 34 0.512477 10 H s + 35 0.512477 11 H s 33 0.512477 9 H s + 32 0.512477 8 H s 36 0.512477 12 H s + 12 -0.335058 3 C s 27 -0.335058 6 C s 22 -0.335058 5 C s 7 -0.335058 2 C s - 27 -0.335058 6 C s 12 -0.335058 3 C s - Vector 26 Occ=0.000000E+00 E= 6.499592E-01 - MO Center= -2.7E-13, -2.7E-13, 2.0E-17, r^2= 4.8E+00 + Vector 26 Occ=0.000000D+00 E= 6.499592D-01 + MO Center= -1.4D-13, 1.8D-13, 7.9D-18, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 34 0.657502 10 H s 31 -0.657502 7 H s - 18 0.393471 4 C px 3 0.393471 1 C px - 19 0.393459 4 C py 4 0.393459 1 C py - 8 0.340445 2 C px 23 0.340445 5 C px - 14 0.340421 3 C py 29 0.340421 6 C py + 32 0.569418 8 H s 35 -0.569418 11 H s + 36 0.569408 12 H s 33 -0.569408 9 H s + 8 0.424088 2 C px 23 0.424088 5 C px + 29 -0.424078 6 C py 14 -0.424078 3 C py + 28 0.279200 6 C px 13 0.279200 3 C px - Vector 27 Occ=0.000000E+00 E= 6.499592E-01 - MO Center= -5.3E-14, 5.0E-14, 2.1E-17, r^2= 4.8E+00 + Vector 27 Occ=0.000000D+00 E= 6.499592D-01 + MO Center= 6.1D-14, 1.0D-14, -5.0D-18, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.569422 12 H s 33 -0.569422 9 H s - 32 0.569404 8 H s 35 -0.569404 11 H s - 14 -0.424092 3 C py 29 -0.424092 6 C py - 8 0.424073 2 C px 23 0.424073 5 C px - 24 -0.279202 5 C py 9 -0.279202 2 C py + 31 0.657502 7 H s 34 -0.657502 10 H s + 19 -0.393468 4 C py 4 -0.393468 1 C py + 3 -0.393461 1 C px 18 -0.393461 4 C px + 14 -0.340439 3 C py 29 -0.340439 6 C py + 23 -0.340426 5 C px 8 -0.340426 2 C px - Vector 28 Occ=0.000000E+00 E= 7.291945E-01 - MO Center= 1.7E-12, 1.8E-12, 3.1E-16, r^2= 4.7E+00 + Vector 28 Occ=0.000000D+00 E= 7.291948D-01 + MO Center= 8.7D-13, -2.0D-12, -9.8D-16, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.754850 1 C s 17 -0.754850 4 C s - 27 -0.754850 6 C s 22 -0.754850 5 C s - 7 0.754850 2 C s 12 0.754850 3 C s - 31 -0.454155 7 H s 34 0.454155 10 H s - 36 0.454155 12 H s 35 0.454155 11 H s + 17 0.754850 4 C s 2 -0.754850 1 C s + 12 -0.754850 3 C s 22 0.754850 5 C s + 7 -0.754850 2 C s 27 0.754850 6 C s + 34 -0.454155 10 H s 31 0.454155 7 H s + 33 0.454155 9 H s 35 -0.454155 11 H s - Vector 29 Occ=0.000000E+00 E= 7.436501E-01 - MO Center= 2.4E-13, 8.4E-14, 2.9E-16, r^2= 3.7E+00 + Vector 29 Occ=0.000000D+00 E= 7.436501D-01 + MO Center= 5.8D-13, 5.3D-13, -2.4D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.916383 6 C s 12 0.916383 3 C s - 22 -0.916378 5 C s 7 -0.916378 2 C s - 33 -0.420762 9 H s 36 -0.420762 12 H s - 35 0.420760 11 H s 32 0.420760 8 H s - 3 0.301530 1 C px 18 -0.301530 4 C px + 2 1.058145 1 C s 17 1.058145 4 C s + 27 -0.529096 6 C s 12 -0.529096 3 C s + 22 -0.529049 5 C s 7 -0.529049 2 C s + 31 -0.485853 7 H s 34 -0.485853 10 H s + 24 -0.359058 5 C py 9 0.359058 2 C py - Vector 30 Occ=0.000000E+00 E= 7.436501E-01 - MO Center= -1.9E-12, -1.8E-12, 9.5E-17, r^2= 3.7E+00 + Vector 30 Occ=0.000000D+00 E= 7.436501D-01 + MO Center= -1.4D-12, 1.4D-12, 2.5D-16, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 1.058145 4 C s 2 1.058145 1 C s - 7 -0.529076 2 C s 22 -0.529076 5 C s - 12 -0.529069 3 C s 27 -0.529069 6 C s - 34 -0.485853 10 H s 31 -0.485853 7 H s - 13 0.359054 3 C px 28 -0.359054 6 C px + 7 0.916394 2 C s 22 0.916394 5 C s + 27 -0.916367 6 C s 12 -0.916367 3 C s + 32 -0.420767 8 H s 35 -0.420767 11 H s + 36 0.420755 12 H s 33 0.420755 9 H s + 4 0.301530 1 C py 19 -0.301530 4 C py - Vector 31 Occ=0.000000E+00 E= 8.902105E-01 - MO Center= 1.3E-14, -6.7E-14, -5.9E-17, r^2= 3.4E+00 + Vector 31 Occ=0.000000D+00 E= 8.902107D-01 + MO Center= -9.3D-14, 2.1D-14, -2.8D-17, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 19 0.575647 4 C py 4 -0.575647 1 C py - 3 -0.575642 1 C px 18 0.575642 4 C px - 31 0.543010 7 H s 34 0.543010 10 H s - 23 0.339184 5 C px 8 -0.339184 2 C px - 29 0.339164 6 C py 14 -0.339164 3 C py + 4 0.575645 1 C py 19 -0.575645 4 C py + 18 -0.575644 4 C px 3 0.575644 1 C px + 34 -0.543010 10 H s 31 -0.543010 7 H s + 8 0.339175 2 C px 23 -0.339175 5 C px + 29 -0.339173 6 C py 14 0.339173 3 C py center of mass @@ -727,7 +700,7 @@ task scf freq ------------------ 313.066381755876 0.000000000000 0.000000000000 0.000000000000 313.066381755876 0.000000000000 - 0.000000000000 0.000000000000 626.132763511751 + 0.000000000000 0.000000000000 626.132763511752 Mulliken analysis of the total density -------------------------------------- @@ -758,2840 +731,65 @@ task scf freq 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 - 2 2 0 0 -23.218694 0.000000 188.938774 + 2 2 0 0 -23.218692 0.000000 188.938774 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 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2 0.24095 0.24096 0.00000 0.00000 0.00000 0.00000 - 3 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 NWChem CPHF Module ------------------ + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + # of vectors = 36 + tolerance = 0.10D-03 + level shift = 0.00D+00 + max iterations = 50 + max subspace = 360 - Read molecular orbitals from ./c6h6.movecs - - scftype = RHF - nclosed = 21 - nopen = 0 - variables = 315 - num. vecs = 36 - tolerance = 1.0E-04 - max. iter = 100 - - - Integral file = ./c6h6.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 9 Max. records in file = 52445 - No. of bits per label = 8 No. of bits per value = 64 - - - #quartets = 4.198E+04 #integrals = 1.343E+05 #direct = 0.0% #cached =100.0% - + FA-1: Before ev. Fock matrices ... + FA-2: ENTER ev. ROHF-Fock matrices ... + FA-3: After ev. Fock matrices ... Iterative solution of linear equations No. of variables 315 No. of equations 36 Maximum subspace 360 - Convergence 1.0E-04 - Start time 82.9 + Iterations 50 + Convergence 1.0D-04 + Start time 4.2 iter nsub residual time ---- ------ -------- --------- - 1 36 1.64E-01 86.1 - - neglecting 34 2.54804926E-18 - neglecting 35 1.27308748E-18 - neglecting 36 1.66054298E-20 - - iter nsub residual time - ---- ------ -------- --------- - 2 72 2.25E-02 89.4 - - neglecting 67 6.40766834E-18 - neglecting 68 4.4943801E-18 - neglecting 69 4.40784174E-18 - neglecting 70 2.40981421E-18 - neglecting 71 1.16726426E-18 - neglecting 72 5.64122913E-19 - - iter nsub residual time - ---- ------ -------- --------- - 3 108 1.57E-03 92.7 - - neglecting 100 1.01148476E-17 - neglecting 101 7.70499204E-18 - neglecting 102 5.86447153E-18 - neglecting 103 5.18164634E-18 - neglecting 104 3.26333559E-18 - neglecting 105 2.44142114E-18 - neglecting 106 1.92750034E-18 - neglecting 107 4.65967515E-19 - neglecting 108 3.99502454E-19 - - iter nsub residual time - ---- ------ -------- --------- - 4 144 9.62E-05 96.0 - - - Parallel integral file used 4 records with 0 large values - - stpr_wrt_fd_from_sq: overwrite of existing file:./c6h6.hess + 1 36 1.64D-01 4.4 + 2 72 2.25D-02 4.7 + 3 108 1.57D-03 4.9 + 4 144 9.62D-05 5.2 + HESSIAN: the CPHF contributions are done + stpr_wrt_fd_from_sq: overwrite of existing file:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/c6h6.hess + stpr_wrt_fd_dipole: overwrite of existing file/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/c6h6.fd_ddipole + HESSIAN: the Hessian is done Vibrational analysis via the FX method @@ -3607,652 +805,866 @@ Iterative solution of linear equations ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - C 1 1.8530490E+00 1.8530490E+00 0.0000000E+00 1.2000000E+01 - C 2 -2.5313120E+00 6.7826301E-01 0.0000000E+00 1.2000000E+01 - C 3 6.7826301E-01 -2.5313120E+00 0.0000000E+00 1.2000000E+01 - C 4 -1.8530490E+00 -1.8530490E+00 0.0000000E+00 1.2000000E+01 - C 5 2.5313120E+00 -6.7826301E-01 0.0000000E+00 1.2000000E+01 - C 6 -6.7826301E-01 2.5313120E+00 0.0000000E+00 1.2000000E+01 - H 7 3.2995533E+00 3.2995533E+00 0.0000000E+00 1.0078250E+00 - H 8 -4.5072737E+00 1.2077203E+00 0.0000000E+00 1.0078250E+00 - H 9 1.2077203E+00 -4.5072737E+00 0.0000000E+00 1.0078250E+00 - H 10 -3.2995533E+00 -3.2995533E+00 0.0000000E+00 1.0078250E+00 - H 11 4.5072737E+00 -1.2077203E+00 0.0000000E+00 1.0078250E+00 - H 12 -1.2077203E+00 4.5072737E+00 0.0000000E+00 1.0078250E+00 + C 1 1.8530490D+00 1.8530490D+00 0.0000000D+00 1.2000000D+01 + C 2 -2.5313120D+00 6.7826301D-01 0.0000000D+00 1.2000000D+01 + C 3 6.7826301D-01 -2.5313120D+00 0.0000000D+00 1.2000000D+01 + C 4 -1.8530490D+00 -1.8530490D+00 0.0000000D+00 1.2000000D+01 + C 5 2.5313120D+00 -6.7826301D-01 0.0000000D+00 1.2000000D+01 + C 6 -6.7826301D-01 2.5313120D+00 0.0000000D+00 1.2000000D+01 + H 7 3.2995533D+00 3.2995533D+00 0.0000000D+00 1.0078250D+00 + H 8 -4.5072737D+00 1.2077203D+00 0.0000000D+00 1.0078250D+00 + H 9 1.2077203D+00 -4.5072737D+00 0.0000000D+00 1.0078250D+00 + H 10 -3.2995533D+00 -3.2995533D+00 0.0000000D+00 1.0078250D+00 + H 11 4.5072737D+00 -1.2077203D+00 0.0000000D+00 1.0078250D+00 + H 12 -1.2077203D+00 4.5072737D+00 0.0000000D+00 1.0078250D+00 -------------------------------------------------------------------------- ---------------------------------------------------- - MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kg) + MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kamu) ---------------------------------------------------- 1 2 3 4 5 6 7 8 9 10 ----- ----- ----- ----- ----- - 1 7.77186E+01 - 2 7.95592E+00 7.77186E+01 - 3 -6.61745E-15-1.56176E-14 1.56975E+01 - 4 -6.56883E+00 8.37907E-01 2.26239E-14 8.46087E+01 - 5 -1.12311E+01 1.14327E+01 4.76056E-14-3.97796E+00 7.08286E+01 - 6 2.25054E-14-1.10760E-14 8.74293E-01 1.10938E-15 1.25079E-14 1.56975E+01 - 7 1.14327E+01-1.12311E+01 2.75536E-14 2.43192E+00 1.64277E+01 6.42553E-14 7.08286E+01 - 8 8.37907E-01-6.56883E+00 2.27601E-14 4.35869E+00 2.43193E+00 1.48231E-14-3.97796E+00 8.46087E+01 - 9 -1.49863E-14-5.40674E-15 8.74293E-01 2.52630E-14 1.37110E-14 8.74284E-01-4.63618E-14-3.76005E-14 1.56975E+01 - 10 -7.43523E+00 7.55464E+00-3.10441E-15-1.78086E+01-2.95108E+00-1.07024E-14-3.35121E+01 1.20175E+01-2.06028E-14 7.77186E+01 - 11 7.55464E+00-7.43523E+00-2.56155E-14 1.20175E+01-3.35121E+01-1.51426E-14-2.95108E+00-1.78086E+01 1.68208E-14 7.95592E+00 - 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34 -1.44082E-14 1.88065E+00 6.45281E-01 8.58259E-16 1.98641E-01 1.73380E-01-7.77139E-15 6.54698E-01-1.36206E+00 1.41615E-14 - 35 2.65785E-14 4.30904E-01 1.88070E+00 2.01595E-14 1.73380E-01-4.01893E-01 1.96669E-14 6.30268E-01-6.12622E-01 7.19071E-15 - 36 -5.95377E+00 3.50873E-14-1.62121E-14-5.95378E+00 6.08330E-15-3.67404E-14-1.43758E+00 1.21717E-14 1.05312E-14-1.31831E-01 + 21 3.65384D+01 + 22 5.41127D-14 4.56365D+02 + 23 -7.39939D-15-1.01826D+02 1.03628D+02 + 24 -1.31831D-01-9.32872D-14-2.14205D-14 3.65383D+01 + 25 -4.17706D-15 2.10066D-02 1.72788D+00 4.02739D-15 1.03628D+02 + 26 5.52135D-14-2.64455D-01 2.10956D-02 4.95479D-14-1.01826D+02 4.56365D+02 + 27 -1.31831D-01 1.65144D-14-1.47774D-14-1.31830D-01-7.49671D-14 1.73793D-14 3.65383D+01 + 28 -8.46362D-14 1.41467D+00-3.76212D-01-3.14384D-14 2.34669D+00-1.61840D-01-6.16894D-14 2.79997D+02 + 29 -6.68010D-14-1.61840D-01 2.34669D+00 6.79507D-15-3.76212D-01 1.41467D+00-2.86713D-14 2.03653D+02 2.79997D+02 + 30 -1.43752D+00-5.70461D-14 2.19815D-14-5.95377D+00 6.76782D-15-2.42645D-14-5.95377D+00 1.99187D-14 6.29289D-14 3.65384D+01 + 31 -2.77873D-14-4.01892D-01 1.73380D-01 1.32084D-14 1.88070D+00 4.30903D-01 2.51275D-14-6.12622D-01 6.30269D-01-5.44993D-15 + 32 2.42931D-14 1.73380D-01 1.98641D-01 7.05569D-15 6.45281D-01 1.88065D+00 3.96581D-15-1.36206D+00 6.54698D-01-2.28011D-14 + 33 -5.95377D+00 2.21721D-14 4.89023D-15-1.43758D+00-1.62995D-14 9.61714D-15-5.95378D+00 1.67063D-15-3.07644D-14-1.31831D-01 + 34 1.74838D-14 1.88065D+00 6.45281D-01 1.48895D-14 1.98641D-01 1.73380D-01 3.24296D-14 6.54698D-01-1.36206D+00-1.31322D-14 + 35 -4.12385D-15 4.30903D-01 1.88070D+00-2.15056D-14 1.73380D-01-4.01892D-01-6.66339D-14 6.30269D-01-6.12622D-01-4.84155D-14 + 36 -5.95377D+00 1.06284D-14 2.69810D-14-5.95378D+00-1.93343D-14 3.62619D-14-1.43758D+00-3.33330D-14-3.25012D-14-1.31831D-01 31 32 33 34 35 36 ----- ----- ----- ----- ----- - 31 4.56365E+02 - 32 -1.01826E+02 1.03628E+02 - 33 2.16892E-14-6.50436E-14 3.65383E+01 - 34 2.10066E-02 1.72788E+00 2.49472E-15 1.03628E+02 - 35 -2.64454E-01 2.10956E-02-2.08484E-14-1.01826E+02 4.56365E+02 - 36 -1.57378E-14 2.81966E-14-1.31831E-01-1.30784E-14 6.81777E-14 3.65383E+01 + 31 4.56365D+02 + 32 -1.01826D+02 1.03628D+02 + 33 1.26782D-13 6.49993D-14 3.65383D+01 + 34 2.10066D-02 1.72788D+00-5.83551D-15 1.03628D+02 + 35 -2.64455D-01 2.10956D-02 1.96144D-15-1.01826D+02 4.56365D+02 + 36 3.51381D-14 4.32789D-15-1.31830D-01-9.94343D-15-4.06196D-14 3.65383D+01 ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- - (Freqencies expressed in cm-1) + (Frequencies expressed in cm-1) 1 2 3 4 5 6 - Frequency -8.13 -7.80 -7.80 -0.48 0.07 0.49 + Frequency -8.13 -7.80 -7.80 -0.49 -0.03 0.49 - 1 -0.07405 0.00000 0.00000 0.09803 0.00000 -0.05660 - 2 0.07405 0.00000 0.00000 0.05660 0.00000 0.09803 + 1 0.07405 0.00000 0.00000 0.09802 0.00000 -0.05660 + 2 -0.07405 0.00000 0.00000 0.05660 0.00000 0.09802 3 0.00000 0.14809 0.00000 0.00000 0.11320 0.00000 - 4 -0.02710 0.00000 0.00000 0.09803 0.00000 -0.05660 - 5 -0.10116 0.00000 0.00000 0.05660 0.00000 0.09803 + 4 0.02710 0.00000 0.00000 0.09802 0.00000 -0.05660 + 5 0.10116 0.00000 0.00000 0.05660 0.00000 0.09802 6 0.00000 -0.07405 0.12825 0.00000 0.11319 0.00000 - 7 0.10116 0.00000 0.00000 0.09803 0.00000 -0.05660 - 8 0.02710 0.00000 0.00000 0.05660 0.00000 0.09803 + 7 -0.10116 0.00000 0.00000 0.09802 0.00000 -0.05660 + 8 -0.02710 0.00000 0.00000 0.05660 0.00000 0.09802 9 0.00000 -0.07405 -0.12825 0.00000 0.11319 0.00000 - 10 0.07405 0.00000 0.00000 0.09803 0.00000 -0.05660 - 11 -0.07405 0.00000 0.00000 0.05660 0.00000 0.09803 + 10 -0.07405 0.00000 0.00000 0.09802 0.00000 -0.05660 + 11 0.07405 0.00000 0.00000 0.05660 0.00000 0.09802 12 0.00000 -0.14810 0.00000 0.00000 0.11319 0.00000 - 13 0.02710 0.00000 0.00000 0.09803 0.00000 -0.05660 - 14 0.10116 0.00000 0.00000 0.05660 0.00000 0.09803 + 13 -0.02710 0.00000 0.00000 0.09802 0.00000 -0.05660 + 14 -0.10116 0.00000 0.00000 0.05660 0.00000 0.09802 15 0.00000 0.07405 -0.12825 0.00000 0.11319 0.00000 - 16 -0.10116 0.00000 0.00000 0.09803 0.00000 -0.05660 - 17 -0.02710 0.00000 0.00000 0.05660 0.00000 0.09803 + 16 0.10116 0.00000 0.00000 0.09802 0.00000 -0.05660 + 17 0.02710 0.00000 0.00000 0.05660 0.00000 0.09802 18 0.00000 0.07405 0.12825 0.00000 0.11319 0.00000 - 19 -0.13188 0.00000 0.00000 0.09803 0.00000 -0.05660 - 20 0.13188 0.00000 0.00000 0.05660 0.00000 0.09803 + 19 0.13188 0.00000 0.00000 0.09802 0.00000 -0.05660 + 20 -0.13188 0.00000 0.00000 0.05660 0.00000 0.09802 21 0.00000 0.26382 0.00000 0.00000 0.11320 0.00000 - 22 -0.04827 0.00000 0.00000 0.09803 0.00000 -0.05660 - 23 -0.18016 0.00000 0.00000 0.05660 0.00000 0.09803 + 22 0.04827 0.00000 0.00000 0.09802 0.00000 -0.05660 + 23 0.18016 0.00000 0.00000 0.05660 0.00000 0.09802 24 0.00000 -0.13191 0.22848 0.00000 0.11319 0.00000 - 25 0.18016 0.00000 0.00000 0.09803 0.00000 -0.05660 - 26 0.04827 0.00000 0.00000 0.05660 0.00000 0.09803 + 25 -0.18016 0.00000 0.00000 0.09802 0.00000 -0.05660 + 26 -0.04827 0.00000 0.00000 0.05660 0.00000 0.09802 27 0.00000 -0.13191 -0.22848 0.00000 0.11319 0.00000 - 28 0.13188 0.00000 0.00000 0.09803 0.00000 -0.05660 - 29 -0.13188 0.00000 0.00000 0.05660 0.00000 0.09803 + 28 -0.13188 0.00000 0.00000 0.09802 0.00000 -0.05660 + 29 0.13188 0.00000 0.00000 0.05660 0.00000 0.09802 30 0.00000 -0.26383 0.00000 0.00000 0.11319 0.00000 - 31 0.04827 0.00000 0.00000 0.09803 0.00000 -0.05660 - 32 0.18016 0.00000 0.00000 0.05660 0.00000 0.09803 + 31 -0.04827 0.00000 0.00000 0.09802 0.00000 -0.05660 + 32 -0.18016 0.00000 0.00000 0.05660 0.00000 0.09802 33 0.00000 0.13191 -0.22848 0.00000 0.11320 0.00000 - 34 -0.18016 0.00000 0.00000 0.09803 0.00000 -0.05660 - 35 -0.04827 0.00000 0.00000 0.05660 0.00000 0.09803 + 34 0.18016 0.00000 0.00000 0.09802 0.00000 -0.05660 + 35 0.04827 0.00000 0.00000 0.05660 0.00000 0.09802 36 0.00000 0.13191 0.22848 0.00000 0.11320 0.00000 7 8 9 10 11 12 Frequency 477.96 477.96 700.13 700.13 810.43 841.19 - 1 0.00000 0.00000 -0.03483 0.10691 0.00000 0.00000 - 2 0.00000 0.00000 0.05200 0.09969 0.00000 0.00000 + 1 0.00000 0.00000 0.03484 -0.10691 0.00000 0.00000 + 2 0.00000 0.00000 -0.05199 -0.09970 0.00000 0.00000 3 -0.14177 0.00000 0.00000 0.00000 -0.03280 0.10454 - 4 0.00000 0.00000 0.13487 0.04597 0.00000 0.00000 - 5 0.00000 0.00000 -0.00893 -0.07001 0.00000 0.00000 + 4 0.00000 0.00000 -0.13487 -0.04599 0.00000 0.00000 + 5 0.00000 0.00000 0.00893 0.07001 0.00000 0.00000 6 0.07088 -0.12278 0.00000 0.00000 -0.03280 0.10454 - 7 0.00000 0.00000 -0.00275 -0.07052 0.00000 0.00000 - 8 0.00000 0.00000 -0.12543 0.06761 0.00000 0.00000 + 7 0.00000 0.00000 0.00274 0.07052 0.00000 0.00000 + 8 0.00000 0.00000 0.12544 -0.06760 0.00000 0.00000 9 0.07088 0.12278 0.00000 0.00000 -0.03280 0.10454 - 10 0.00000 0.00000 0.03483 -0.10691 0.00000 0.00000 - 11 0.00000 0.00000 -0.05200 -0.09969 0.00000 0.00000 + 10 0.00000 0.00000 -0.03484 0.10691 0.00000 0.00000 + 11 0.00000 0.00000 0.05199 0.09970 0.00000 0.00000 12 -0.14177 0.00000 0.00000 0.00000 -0.03280 -0.10454 - 13 0.00000 0.00000 -0.13487 -0.04597 0.00000 0.00000 - 14 0.00000 0.00000 0.00893 0.07001 0.00000 0.00000 + 13 0.00000 0.00000 0.13487 0.04599 0.00000 0.00000 + 14 0.00000 0.00000 -0.00893 -0.07001 0.00000 0.00000 15 0.07088 -0.12278 0.00000 0.00000 -0.03280 -0.10454 - 16 0.00000 0.00000 0.00275 0.07052 0.00000 0.00000 - 17 0.00000 0.00000 0.12543 -0.06761 0.00000 0.00000 + 16 0.00000 0.00000 -0.00274 -0.07052 0.00000 0.00000 + 17 0.00000 0.00000 -0.12544 0.06760 0.00000 0.00000 18 0.07088 0.12278 0.00000 0.00000 -0.03280 -0.10454 - 19 0.00000 0.00000 0.07069 0.09920 0.00000 0.00000 - 20 0.00000 0.00000 -0.05334 0.10951 0.00000 0.00000 + 19 0.00000 0.00000 -0.07068 -0.09921 0.00000 0.00000 + 20 0.00000 0.00000 0.05335 -0.10951 0.00000 0.00000 21 -0.30238 0.00000 0.00000 0.00000 0.39059 0.18776 - 22 0.00000 0.00000 0.11966 0.08162 0.00000 0.00000 - 23 0.00000 0.00000 -0.07093 0.06054 0.00000 0.00000 + 22 0.00000 0.00000 -0.11966 -0.08162 0.00000 0.00000 + 23 0.00000 0.00000 0.07093 -0.06053 0.00000 0.00000 24 0.15119 -0.26187 0.00000 0.00000 0.39059 0.18776 - 25 0.00000 0.00000 0.07995 0.04800 0.00000 0.00000 - 26 0.00000 0.00000 -0.10454 0.10025 0.00000 0.00000 + 25 0.00000 0.00000 -0.07994 -0.04800 0.00000 0.00000 + 26 0.00000 0.00000 0.10455 -0.10024 0.00000 0.00000 27 0.15119 0.26187 0.00000 0.00000 0.39059 0.18776 - 28 0.00000 0.00000 -0.07069 -0.09920 0.00000 0.00000 - 29 0.00000 0.00000 0.05334 -0.10951 0.00000 0.00000 + 28 0.00000 0.00000 0.07068 0.09921 0.00000 0.00000 + 29 0.00000 0.00000 -0.05335 0.10951 0.00000 0.00000 30 -0.30238 0.00000 0.00000 0.00000 0.39059 -0.18776 - 31 0.00000 0.00000 -0.11966 -0.08161 0.00000 0.00000 - 32 0.00000 0.00000 0.07093 -0.06054 0.00000 0.00000 + 31 0.00000 0.00000 0.11966 0.08162 0.00000 0.00000 + 32 0.00000 0.00000 -0.07093 0.06053 0.00000 0.00000 33 0.15119 -0.26187 0.00000 0.00000 0.39059 -0.18776 - 34 0.00000 0.00000 -0.07995 -0.04800 0.00000 0.00000 - 35 0.00000 0.00000 0.10454 -0.10025 0.00000 0.00000 + 34 0.00000 0.00000 0.07994 0.04800 0.00000 0.00000 + 35 0.00000 0.00000 -0.10455 0.10024 0.00000 0.00000 36 0.15119 0.26187 0.00000 0.00000 0.39059 -0.18776 13 14 15 16 17 18 Frequency 1037.37 1037.37 1154.52 1156.75 1172.51 1190.32 - 1 0.00000 0.00000 -0.08037 0.07992 0.07916 0.00000 - 2 0.00000 0.00000 0.08036 0.07992 0.07916 0.00000 + 1 0.00000 0.00000 0.08037 0.07992 0.07916 0.00000 + 2 0.00000 0.00000 -0.08036 0.07992 0.07916 0.00000 3 0.00000 0.07646 0.00000 0.00000 0.00000 0.00000 - 4 0.00000 0.00000 -0.02941 -0.10917 -0.10813 0.00000 - 5 0.00000 0.00000 -0.10978 0.02925 0.02897 0.00000 + 4 0.00000 0.00000 0.02941 -0.10917 -0.10813 0.00000 + 5 0.00000 0.00000 0.10978 0.02925 0.02897 0.00000 6 -0.06621 -0.03823 0.00000 0.00000 0.00000 -0.07589 - 7 0.00000 0.00000 0.10978 0.02926 0.02897 0.00000 - 8 0.00000 0.00000 0.02942 -0.10917 -0.10813 0.00000 + 7 0.00000 0.00000 -0.10978 0.02926 0.02897 0.00000 + 8 0.00000 0.00000 -0.02942 -0.10917 -0.10813 0.00000 9 0.06621 -0.03823 0.00000 0.00000 0.00000 0.07589 - 10 0.00000 0.00000 -0.08037 0.07992 -0.07916 0.00000 - 11 0.00000 0.00000 0.08036 0.07992 -0.07916 0.00000 + 10 0.00000 0.00000 0.08037 0.07992 -0.07916 0.00000 + 11 0.00000 0.00000 -0.08036 0.07992 -0.07916 0.00000 12 0.00000 -0.07646 0.00000 0.00000 0.00000 0.00000 - 13 0.00000 0.00000 -0.02941 -0.10917 0.10813 0.00000 - 14 0.00000 0.00000 -0.10978 0.02925 -0.02897 0.00000 + 13 0.00000 0.00000 0.02941 -0.10917 0.10813 0.00000 + 14 0.00000 0.00000 0.10978 0.02925 -0.02897 0.00000 15 0.06621 0.03823 0.00000 0.00000 0.00000 -0.07589 - 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16 0.00000 0.00000 0.00554 -0.06262 0.02508 -0.04751 - 17 0.00000 0.00000 -0.08614 0.00872 0.01025 -0.01078 + 16 0.00000 0.00000 0.00557 0.06262 -0.02507 0.04752 + 17 0.00000 0.00000 -0.08614 -0.00868 -0.01025 0.01078 18 -0.04381 -0.05441 0.00000 0.00000 0.00000 0.00000 - 19 0.00000 0.00000 -0.31179 -0.00248 -0.38318 0.00686 - 20 0.00000 0.00000 0.27758 0.14203 0.38316 -0.00784 + 19 0.00000 0.00000 -0.31179 0.00261 0.38318 -0.00692 + 20 0.00000 0.00000 0.27752 -0.14214 -0.38316 0.00791 21 -0.48920 -0.36072 0.00000 0.00000 0.00000 0.00000 - 22 0.00000 0.00000 0.14769 -0.01229 0.07303 0.11977 - 23 0.00000 0.00000 0.26776 -0.31746 0.27025 0.44836 + 22 0.00000 0.00000 0.14770 0.01223 -0.07305 -0.11975 + 23 0.00000 0.00000 0.26790 0.31735 -0.27033 -0.44832 24 0.24460 -0.36072 0.00000 0.00000 0.00000 0.00000 - 25 0.00000 0.00000 -0.09055 -0.40531 -0.25285 0.45840 - 26 0.00000 0.00000 -0.12526 -0.07922 -0.06839 0.12248 + 25 0.00000 0.00000 -0.09038 0.40535 0.25278 -0.45844 + 26 0.00000 0.00000 -0.12522 0.07927 0.06836 -0.12249 27 0.24460 -0.36072 0.00000 0.00000 0.00000 0.00000 - 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28 0.27730 -0.25552 0.13485 -0.22930 -0.06062 -0.11897 - 29 -0.27730 0.25552 -0.01602 0.26553 -0.05249 0.12278 + 28 0.27730 0.25552 -0.13462 0.22943 -0.06062 0.11897 + 29 -0.27730 -0.25552 0.01575 -0.26554 -0.05250 -0.12277 30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 31 0.10150 -0.09353 0.12663 0.01128 0.00268 0.08904 - 32 0.37880 -0.34905 0.22455 0.27375 0.15552 0.05947 + 31 0.10150 0.09353 -0.12665 -0.01115 0.00268 -0.08904 + 32 0.37880 0.34905 -0.22483 -0.27352 0.15551 -0.05948 33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 34 -0.37880 0.34905 0.33908 -0.10189 0.15117 -0.06979 - 35 -0.10150 0.09353 0.11138 0.06130 -0.00331 -0.08902 + 34 -0.37880 -0.34905 -0.33898 0.10224 0.15117 0.06978 + 35 -0.10150 -0.09353 -0.11145 -0.06118 -0.00330 0.08902 36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 36 Frequency 3705.26 3723.69 3723.69 3737.37 3737.37 3748.23 - 1 -0.02360 0.03315 -0.00951 -0.03598 0.00095 0.02605 - 2 -0.02360 0.03093 -0.01526 -0.03514 0.00779 0.02605 + 1 -0.02360 0.03378 0.00699 -0.03598 -0.00062 -0.02605 + 2 -0.02360 0.03199 0.01289 -0.03520 -0.00748 -0.02605 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 4 0.03224 0.03725 0.02857 -0.01795 0.04554 -0.03558 - 5 -0.00864 -0.00715 -0.01117 0.00946 -0.01023 0.00953 + 4 0.03224 0.03499 -0.03129 -0.01836 -0.04538 0.03558 + 5 -0.00864 -0.00629 0.01168 0.00955 0.01015 -0.00953 6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 7 -0.00864 0.00223 0.01307 0.01166 0.00764 0.00953 - 8 0.03224 0.00835 -0.04619 -0.02845 -0.03984 -0.03558 + 7 -0.00864 0.00123 -0.01320 0.01159 -0.00774 -0.00953 + 8 0.03224 0.01180 0.04543 -0.02809 0.04009 0.03558 9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 10 -0.02360 -0.03315 0.00951 -0.03598 0.00095 -0.02605 - 11 -0.02360 -0.03093 0.01526 -0.03514 0.00779 -0.02605 + 10 -0.02360 -0.03378 -0.00699 -0.03598 -0.00062 0.02605 + 11 -0.02360 -0.03199 -0.01289 -0.03520 -0.00748 0.02605 12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 13 0.03224 -0.03725 -0.02857 -0.01795 0.04554 0.03558 - 14 -0.00864 0.00715 0.01117 0.00946 -0.01023 -0.00953 + 13 0.03224 -0.03499 0.03129 -0.01836 -0.04538 -0.03558 + 14 -0.00864 0.00629 -0.01168 0.00955 0.01015 0.00953 15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 - 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Projected Nuclear Hessian trans-rot subspace norm:2.8659E-30 + Projected Nuclear Hessian trans-rot subspace norm:4.0609D-33 (should be close to zero!) From the projected analysis -The Zero-Point Energy (Kcal/mol) = 73.09210720 +The Zero-Point Energy (Kcal/mol) = 73.09210696 + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 313.066381755876 0.000000000000 0.000000000000 + 0.000000000000 313.066381755876 0.000000000000 + 0.000000000000 0.000000000000 626.132763511752 + + Rotational Constants + -------------------- + A= 0.192292 cm-1 ( 0.276659 K) + B= 0.192292 cm-1 ( 0.276659 K) + C= 0.096146 cm-1 ( 0.138330 K) + + + Temperature = 298.15K + frequency scaling parameter = 1.0000 + + Zero-Point correction to Energy = 73.035 kcal/mol ( 0.116389 au) + Thermal correction to Energy = 75.493 kcal/mol ( 0.120306 au) + Thermal correction to Enthalpy = 76.085 kcal/mol ( 0.121250 au) + + Total Entropy = 62.637 cal/mol-K + - Translational = 38.962 cal/mol-K (mol. weight = 78.0469) + - Rotational = 20.673 cal/mol-K (symmetry # = 12) + - Vibrational = 3.002 cal/mol-K + + Cv (constant volume heat capacity) = 14.285 cal/mol-K + - Translational = 2.979 cal/mol-K + - Rotational = 2.979 cal/mol-K + - Vibrational = 8.326 cal/mol-K ------------------------------------------------- NORMAL MODE EIGENVECTORS IN CARTESIAN COORDINATES ------------------------------------------------- - (Projected Freqencies expressed in cm-1) + (Projected Frequencies expressed in cm-1) 1 2 3 4 5 6 P.Frequency 0.00 0.00 0.00 0.00 0.00 0.00 - 1 0.04254 -0.06591 0.11019 0.00000 0.00000 0.00000 - 2 0.05367 0.12411 0.00374 0.00000 0.00000 0.00000 - 3 0.00000 0.00000 0.00000 -0.03032 0.13511 0.12480 - 4 0.01668 -0.02677 0.11204 0.00000 0.00000 0.00000 - 5 0.15018 -0.02197 -0.00314 0.00000 0.00000 0.00000 - 6 0.00000 0.00000 0.00000 0.13134 0.11042 -0.07284 - 7 -0.05396 0.08017 0.11708 0.00000 0.00000 0.00000 - 8 0.07953 0.08496 0.00190 0.00000 0.00000 0.00000 - 9 0.00000 0.00000 0.00000 0.13165 -0.06361 0.11563 - 10 -0.03903 0.05757 0.11601 0.00000 0.00000 0.00000 - 11 0.13525 0.00062 -0.00208 0.00000 0.00000 0.00000 - 12 0.00000 0.00000 0.00000 0.18544 -0.01383 -0.01308 - 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Task times cpu: 104.1s wall: 104.2s - - - NWChem Input Module - ------------------- - - + Task times cpu: 5.1s wall: 5.2s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -4263,11 +1675,11 @@ The Zero-Point Energy (Kcal/mol) = 73.09210720 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 4558 4558 8.74e+04 5.44e+04 3.64e+04 758 0 0 -bytes total: 8.14e+07 3.53e+07 5.91e+07 6.72e+06 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 3763584 bytes - +calls: 4622 4622 2.97e+04 2.28e+04 8981 757 0 776 +number of processes/call 2.47e+00 2.08e+00 1.33e+00 2.00e+00 0.00e+00 +bytes total: 3.62e+07 1.13e+07 2.12e+07 8.92e+05 0.00e+00 6.21e+03 +bytes remote: 2.19e+07 3.83e+06 1.63e+07 -9.27e+05 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 954600 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -4276,58 +1688,47 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 45 36 + maximum number of blocks 25 36 current total bytes 0 0 - maximum total bytes 9304380 83162972 - maximum total K-bytes 9305 83163 - maximum total M-bytes 10 84 + maximum total bytes 80096 66447248 + maximum total K-bytes 81 66448 + maximum total M-bytes 1 67 + + + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.0.1" (2001), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - R. J. Harrison, J. A. Nichols, T. P. Straatsma, M. Dupuis, E. J. Bylaska, - G. I. Fann, T. L. Windus, E. Apra, J. Anchell, D. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, B. de Jong, M. Deegan, K. Dyall, D. Elwood, - H. Fruchtl, E. Glendenning, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, - R. Kendall, R. Kobayashi, R, Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - J. Nieplocha, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, - J. van Lenthe, K. Wolinski, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.0.1" (2001), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - REFERENCES - ---------- - - Where appropriate, please cite the following reference(s) - when publishing results obtained with NWChem: - - - 1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison, - R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, - H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha, - "Parallel Computational Chemistry Made Easier: The Development of NWChem," - Int. J. Quantum Chem. Symposium 29, 475-483 (1995). - - - - Total times cpu: 104.2s wall: 104.3s + Total times cpu: 5.1s wall: 5.2s diff --git a/QA/tests/hess_h2o/hess_h2o.out b/QA/tests/hess_h2o/hess_h2o.out index f34ef79bce..ee5b48cb79 100644 --- a/QA/tests/hess_h2o/hess_h2o.out +++ b/QA/tests/hess_h2o/hess_h2o.out @@ -1,7 +1,5 @@ argument 1 = hess_h2o.nw -0:good so far - ============================== echo of input deck ============================== @@ -51,7 +49,7 @@ task scf freq - Northwest Computational Chemistry Package (NWChem) 4.7 + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ @@ -59,79 +57,43 @@ task scf freq Pacific Northwest National Laboratory Richland, WA 99352 - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, - 1999, 2000, 2001, 2002, 2003, 2004 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = skor - program = /home/windus/nwchem/bin/LINUX/nwchem - date = Tue Aug 16 16:10:43 2005 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:21:11 2010 - compiled = Tue Aug 16 14:53:45 PDT 2005 - source = /home/windus/nwchem + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = hess_h2o.nw prefix = h2o. - data base = ./h2o.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -139,19 +101,19 @@ task scf freq Memory information ------------------ - heap = 39321601 doubles = 300.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 52428811 doubles = 400.0 Mbytes (within heap+stack) - total = 52428802 doubles = 400.0 Mbytes - verify = yes - hardfail = no + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - 0 permanent = . - 0 scratch = . + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir @@ -229,6 +191,9 @@ task scf freq H -1.02153863 0.00000000 -0.46870400 H 1.02153863 0.00000000 -0.46870400 + library name resolved from: .nwchemrc + library file name is: + NWChem Geometry Optimization @@ -246,7 +211,7 @@ task scf freq rms cartesian step threshold (xrms) = 0.000040 fixed trust radius (trust) = 0.300000 maximum step size to saddle (sadstp) = 0.100000 - energy precision (eprec) = 1.0E-07 + energy precision (eprec) = 1.0D-07 maximum number of steps (nptopt) = 20 initial hessian option (inhess) = 0 line search option (linopt) = 1 @@ -332,7 +297,7 @@ task scf freq charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./h2o.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs use symmetry = T symmetry adapt = T @@ -354,7 +319,7 @@ task scf freq b2 1 - Forming initial guess at 0.1s + Forming initial guess at 0.0s Superposition of Atomic Density Guess @@ -385,7 +350,7 @@ task scf freq 6 a1 7 b1 - Starting SCF solution at 0.2s + Starting SCF solution at 0.1s @@ -393,35 +358,38 @@ task scf freq Quadratically convergent ROHF Convergence threshold : 1.000E-06 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-08 ---------------------------------------------- - #quartets = 7.900E+01 #integrals = 1.640E+02 #direct = 0.0% #cached =100.0% + #quartets = 7.900D+01 #integrals = 1.640D+02 #direct = 0.0% #cached =100.0% - Integral file = ./h2o.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 22626 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -74.8253535856 7.61E-01 6.23E-01 0.1 - 2 -74.8863576300 1.41E-01 1.06E-01 0.1 - 3 -74.8880346086 3.48E-02 2.50E-02 0.1 - 4 -74.8881424284 4.77E-04 3.68E-04 0.1 - 5 -74.8881424608 4.31E-08 3.23E-08 0.1 + 1 -74.8253535856 7.61D-01 6.23D-01 0.1 + 2 -74.8863576300 1.41D-01 1.06D-01 0.1 + 3 -74.8880346086 3.48D-02 2.50D-02 0.1 + 4 -74.8881424284 4.77D-04 3.68D-04 0.1 + 5 -74.8881424608 4.31D-08 3.23D-08 0.1 Final RHF results ------------------ - Total SCF energy = -74.888142460797 - One-electron energy = -119.244688763518 - Two-electron energy = 36.907770121077 + Total SCF energy = -74.888142460799 + One-electron energy = -119.244688763521 + Two-electron energy = 36.907770121079 Nuclear repulsion energy = 7.448776181643 Time for solution = 0.1s @@ -455,45 +423,45 @@ task scf freq ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 2 Occ=2.000000E+00 E=-1.172709E+00 Symmetry=a1 - MO Center= 4.6E-17, -1.6E-17, 1.1E-02, r^2= 5.5E-01 + Vector 2 Occ=2.000000D+00 E=-1.172709D+00 Symmetry=a1 + MO Center= 3.0D-15, -1.7D-17, 1.1D-02, r^2= 5.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.910725 1 O s 1 -0.242919 1 O s - Vector 3 Occ=2.000000E+00 E=-5.295450E-01 Symmetry=b1 - MO Center= -2.7E-15, -1.9E-31, -1.7E-01, r^2= 1.1E+00 + Vector 3 Occ=2.000000D+00 E=-5.295450D-01 Symmetry=b1 + MO Center= -3.1D-15, -1.0D-32, -1.7D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.586053 1 O px 6 -0.455376 2 H s 7 0.455376 3 H s - Vector 4 Occ=2.000000E+00 E=-3.893881E-01 Symmetry=a1 - MO Center= 3.3E-15, -2.8E-17, 6.6E-02, r^2= 8.1E-01 + Vector 4 Occ=2.000000D+00 E=-3.893881D-01 Symmetry=a1 + MO Center= 2.8D-17, -1.3D-18, 6.6D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.780294 1 O pz 2 0.414595 1 O s 7 -0.338073 3 H s 6 -0.338073 2 H s - Vector 5 Occ=2.000000E+00 E=-3.744217E-01 Symmetry=b2 - MO Center= -1.2E-32, 4.1E-17, 1.2E-01, r^2= 4.2E-01 + Vector 5 Occ=2.000000D+00 E=-3.744217D-01 Symmetry=b2 + MO Center= 5.2D-33, 2.5D-17, 1.2D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.000000 1 O py - Vector 6 Occ=0.000000E+00 E= 3.810926E-01 Symmetry=a1 - MO Center= -8.5E-16, 3.5E-18, -3.5E-01, r^2= 1.3E+00 + Vector 6 Occ=0.000000D+00 E= 3.810926D-01 Symmetry=a1 + MO Center= 5.6D-17, -7.0D-18, -3.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.688691 2 H s 7 0.688691 3 H s 5 0.667592 1 O pz 2 -0.602871 1 O s - Vector 7 Occ=0.000000E+00 E= 5.605872E-01 Symmetry=b1 - MO Center= 2.5E-16, -9.2E-33, -2.0E-01, r^2= 1.2E+00 + Vector 7 Occ=0.000000D+00 E= 5.605872D-01 Symmetry=b1 + MO Center= 0.0D+00, 8.5D-33, -2.0D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.923109 1 O px 6 0.681976 2 H s - 7 -0.681976 3 H s + 3 0.923109 1 O px 7 -0.681976 3 H s + 6 0.681976 2 H s center of mass @@ -534,7 +502,7 @@ task scf freq 2 0 0 2 -4.169032 0.000000 1.961259 - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values NWChem Gradients Module ----------------------- @@ -559,14 +527,14 @@ task scf freq ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.03 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.00 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -74.88814246 0.0E+00 0.13607 0.11511 0.00000 0.00000 0.5 +@ 0 -74.88814246 0.0D+00 0.13607 0.11511 0.00000 0.00000 0.2 ok ok @@ -582,9 +550,9 @@ task scf freq 2 Stretch 1 3 1.17762 0.13607 3 Bend 2 1 3 120.32913 0.05216 - Restricting large step in mode 1 eval= 4.4E-02 step=-1.2E+00 new=-3.0E-01 - Restricting large step in mode 2 eval= 2.4E-01 step=-5.8E-01 new=-3.0E-01 - Restricting large step in mode 3 eval= 2.4E-01 step=-5.8E-01 new=-3.0E-01 + Restricting large step in mode 1 eval= 4.4D-02 step=-1.2D+00 new=-3.0D-01 + Restricting large step in mode 2 eval= 2.4D-01 step=-5.8D-01 new=-3.0D-01 + Restricting large step in mode 3 eval= 2.4D-01 step=-5.8D-01 new=-3.0D-01 Restricting overall step due to large component. alpha= 1.00 NWChem SCF Module ----------------- @@ -601,8 +569,1048 @@ task scf freq open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o.movecs - output vectors = ./h2o.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + O sto-3g 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + a1 4 + a2 0 + b1 2 + b2 1 + + + Forming initial guess at 0.2s + + + Loading old vectors from job with title : + +Water + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 + + + Starting SCF solution at 0.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + + #quartets = 7.900D+01 #integrals = 1.640D+02 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 20851 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.9561884469 1.82D-01 1.39D-01 0.1 + 2 -74.9579099936 2.98D-02 2.08D-02 0.1 + 3 -74.9580285155 1.29D-04 8.15D-05 0.1 + 4 -74.9580285164 1.81D-10 1.33D-10 0.2 + + + Final RHF results + ------------------ + + Total SCF energy = -74.958028516405 + One-electron energy = -121.408244509297 + Two-electron energy = 37.825522985758 + Nuclear repulsion energy = 8.624693007133 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.2394 + 2 -1.2319 + 3 -0.5955 + 4 -0.4292 + 5 -0.3825 + 6 0.5322 + 7 0.6920 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.231947D+00 Symmetry=a1 + MO Center= 2.9D-15, -1.6D-17, -5.0D-02, r^2= 5.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.856994 1 O s 1 -0.235704 1 O s + 7 0.154803 3 H s 6 0.154803 2 H s + + Vector 3 Occ=2.000000D+00 E=-5.954744D-01 Symmetry=b1 + MO Center= -3.0D-15, -9.4D-33, -1.6D-01, r^2= 9.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.595532 1 O px 6 -0.446094 2 H s + 7 0.446094 3 H s + + Vector 4 Occ=2.000000D+00 E=-4.292352D-01 Symmetry=a1 + MO Center= -9.7D-17, 3.6D-34, 1.3D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.784301 1 O pz 2 0.496787 1 O s + 6 -0.294160 2 H s 7 -0.294160 3 H s + + Vector 5 Occ=2.000000D+00 E=-3.825406D-01 Symmetry=b2 + MO Center= 3.4D-33, 2.2D-17, 1.1D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.000000 1 O py + + Vector 6 Occ=0.000000D+00 E= 5.321632D-01 Symmetry=a1 + MO Center= 0.0D+00, -6.6D-18, -3.8D-01, r^2= 1.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.797500 1 O s 6 -0.762185 2 H s + 7 -0.762185 3 H s 5 -0.704101 1 O pz + + Vector 7 Occ=0.000000D+00 E= 6.920121D-01 Symmetry=b1 + MO Center= 5.6D-17, 3.1D-33, -2.2D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.974874 1 O px 7 -0.783100 3 H s + 6 0.783100 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.08652047 + + moments of inertia (a.u.) + ------------------ + 2.116328329291 0.000000000000 0.000000000000 + 0.000000000000 7.205537246059 0.000000000000 + 0.000000000000 0.000000000000 5.089208916768 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.33 2.00 1.83 4.49 + 2 H 1 0.84 0.84 + 3 H 1 0.84 0.84 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.631529 0.000000 -0.092561 + + 2 2 0 0 -3.052871 0.000000 5.049695 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -4.564792 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -4.070243 0.000000 1.892474 + + + Parallel integral file used 4 records with 0 large values + + Line search: + step= 1.00 grad=-9.7D-02 hess= 2.7D-02 energy= -74.958029 mode=downhill + new step= 1.78 predicted energy= -74.974498 + + -------- + Step 1 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.17671469 + 2 H 1.0000 -1.33559018 0.00000000 -0.86336421 + 3 H 1.0000 1.33559018 0.00000000 -0.86336421 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 9.8261730695 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 -0.3130108825 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + NWChem SCF Module + ----------------- + + + Water + + + + ao basis = "ao basis" + functions = 7 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + O sto-3g 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + a1 4 + a2 0 + b1 2 + b2 1 + + + Forming initial guess at 0.3s + + + Loading old vectors from job with title : + +Water + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 + + + Starting SCF solution at 0.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + + #quartets = 7.900D+01 #integrals = 1.640D+02 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 20851 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.9407163019 2.00D-01 1.39D-01 0.2 + 2 -74.9427914566 2.51D-02 1.71D-02 0.2 + 3 -74.9428809650 2.37D-04 1.61D-04 0.2 + 4 -74.9428809686 1.76D-09 1.56D-09 0.2 + + + Final RHF results + ------------------ + + Total SCF energy = -74.942880968649 + One-electron energy = -123.439156617363 + Two-electron energy = 38.670102579258 + Nuclear repulsion energy = 9.826173069457 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.2363 + 2 -1.3035 + 3 -0.6511 + 4 -0.4615 + 5 -0.3970 + 6 0.6698 + 7 0.8178 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.303499D+00 Symmetry=a1 + MO Center= 2.7D-15, -1.6D-17, -1.1D-01, r^2= 5.3D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.811536 1 O s 1 -0.230647 1 O s + 7 0.161477 3 H s 6 0.161477 2 H s + 5 -0.152719 1 O pz + + Vector 3 Occ=2.000000D+00 E=-6.511382D-01 Symmetry=b1 + MO Center= -2.7D-15, -8.6D-33, -1.4D-01, r^2= 7.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.610591 1 O px 6 -0.440709 2 H s + 7 0.440709 3 H s + + Vector 4 Occ=2.000000D+00 E=-4.615104D-01 Symmetry=a1 + MO Center= -1.1D-16, -9.4D-20, 1.8D-01, r^2= 5.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.789894 1 O pz 2 0.554815 1 O s + 6 -0.252404 2 H s 7 -0.252404 3 H s + + Vector 5 Occ=2.000000D+00 E=-3.970054D-01 Symmetry=b2 + MO Center= 2.5D-33, 2.1D-17, 9.4D-02, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.000000 1 O py + + Vector 6 Occ=0.000000D+00 E= 6.698409D-01 Symmetry=a1 + MO Center= 5.6D-17, -5.6D-18, -4.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.999955 1 O s 6 -0.845786 2 H s + 7 -0.845786 3 H s 5 -0.748964 1 O pz + + Vector 7 Occ=0.000000D+00 E= 8.178190D-01 Symmetry=b1 + MO Center= -1.1D-16, 3.1D-33, -2.5D-01, r^2= 9.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.027880 1 O px 6 0.901455 2 H s + 7 -0.901455 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.06031437 + + moments of inertia (a.u.) + ------------------ + 1.936432123832 0.000000000000 0.000000000000 + 0.000000000000 5.531950847472 0.000000000000 + 0.000000000000 0.000000000000 3.595518723639 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.43 2.00 1.81 4.62 + 2 H 1 0.79 0.79 + 3 H 1 0.79 0.79 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.710661 0.000000 -0.313011 + + 2 2 0 0 -3.269187 0.000000 3.567602 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -4.488922 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -3.953804 0.000000 1.740620 + + + Parallel integral file used 4 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + Water + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.176715 0.000000 0.000000 -0.178200 + 2 H -1.335590 0.000000 -0.863364 0.109371 0.000000 0.089100 + 3 H 1.335590 0.000000 -0.863364 -0.109371 0.000000 0.089100 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 1 -74.94288097 -5.5D-02 0.14104 0.11517 0.28021 0.59275 0.4 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.89579 -0.14104 + 2 Stretch 1 3 0.89579 -0.14104 + 3 Bend 2 1 3 104.18129 0.00278 + + Restricting large step in mode 1 eval= 4.6D-02 step=-3.6D-01 new=-3.0D-01 + Restricting large step in mode 3 eval= 5.0D-01 step= 4.0D-01 new= 3.0D-01 + NWChem SCF Module + ----------------- + + + Water + + + + ao basis = "ao basis" + functions = 7 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + O sto-3g 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + a1 4 + a2 0 + b1 2 + b2 1 + + + Forming initial guess at 0.4s + + + Loading old vectors from job with title : + +Water + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 + + + Starting SCF solution at 0.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + + #quartets = 7.900D+01 #integrals = 1.640D+02 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 20851 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.9573455748 2.54D-01 1.88D-01 0.2 + 2 -74.9631717014 6.43D-02 4.29D-02 0.2 + 3 -74.9638740643 1.91D-03 1.52D-03 0.3 + 4 -74.9638744530 9.39D-08 8.42D-08 0.3 + + + Final RHF results + ------------------ + + Total SCF energy = -74.963874452982 + One-electron energy = -121.417682722400 + Two-electron energy = 37.765780924610 + Nuclear repulsion energy = 8.688027344808 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.2596 + 2 -1.2497 + 3 -0.5735 + 4 -0.4661 + 5 -0.3941 + 6 0.5633 + 7 0.6533 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.249652D+00 Symmetry=a1 + MO Center= 2.7D-15, -1.6D-17, -7.1D-03, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.853260 1 O s 1 -0.234626 1 O s + 7 0.152820 3 H s 6 0.152820 2 H s + + Vector 3 Occ=2.000000D+00 E=-5.734841D-01 Symmetry=b1 + MO Center= -2.7D-15, -1.6D-46, -1.2D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.620662 1 O px 6 -0.452068 2 H s + 7 0.452068 3 H s + + Vector 4 Occ=2.000000D+00 E=-4.661493D-01 Symmetry=a1 + MO Center= 0.0D+00, -3.0D-34, 1.6D-01, r^2= 7.0D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.737371 1 O pz 2 0.538218 1 O s + 6 -0.308903 2 H s 7 -0.308903 3 H s + + Vector 5 Occ=2.000000D+00 E=-3.941310D-01 Symmetry=b2 + MO Center= 2.8D-33, 2.2D-17, 1.8D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.000000 1 O py + + Vector 6 Occ=0.000000D+00 E= 5.632860D-01 Symmetry=a1 + MO Center= 0.0D+00, -5.6D-18, -3.7D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.781744 1 O pz 2 -0.769133 1 O s + 6 0.746016 2 H s 7 0.746016 3 H s + + Vector 7 Occ=0.000000D+00 E= 6.532929D-01 Symmetry=b1 + MO Center= 1.7D-16, 6.9D-33, -2.2D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.933911 1 O px 7 -0.799309 3 H s + 6 0.799309 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.19752182 + + moments of inertia (a.u.) + ------------------ + 2.966904523707 0.000000000000 0.000000000000 + 0.000000000000 7.050525665595 0.000000000000 + 0.000000000000 0.000000000000 4.083621141888 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.30 2.00 1.86 4.44 + 2 H 1 0.85 0.85 + 3 H 1 0.85 0.85 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.666783 0.000000 0.841202 + + 2 2 0 0 -3.426443 0.000000 4.051915 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -4.572348 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -4.030356 0.000000 2.722642 + + + Parallel integral file used 4 records with 0 large values + + Line search: + step= 1.00 grad=-6.5D-02 hess= 4.4D-02 energy= -74.963874 mode=downhill + new step= 0.74 predicted energy= -74.966813 + + -------- + Step 2 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.29759731 + 2 H 1.0000 -1.40338354 0.00000000 -0.92380551 + 3 H 1.0000 1.40338354 0.00000000 -0.92380551 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.9563069409 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.5331674168 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + NWChem SCF Module + ----------------- + + + Water + + + + ao basis = "ao basis" + functions = 7 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + O sto-3g 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + a1 4 + a2 0 + b1 2 + b2 1 + + + Forming initial guess at 0.5s + + + Loading old vectors from job with title : + +Water + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 + + + Starting SCF solution at 0.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + + #quartets = 7.900D+01 #integrals = 1.640D+02 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 20851 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.9652728702 5.76D-02 4.49D-02 0.3 + 2 -74.9656196273 3.06D-03 2.22D-03 0.3 + 3 -74.9656203641 3.42D-07 2.59D-07 0.3 + + + Final RHF results + ------------------ + + Total SCF energy = -74.965620364123 + One-electron energy = -121.909230018798 + Two-electron energy = 37.987302713819 + Nuclear repulsion energy = 8.956306940856 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.2533 + 2 -1.2621 + 3 -0.5925 + 4 -0.4652 + 5 -0.3942 + 6 0.5894 + 7 0.6928 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.262137D+00 Symmetry=a1 + MO Center= 0.0D+00, 4.2D-36, -3.6D-02, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.842002 1 O s 1 -0.233369 1 O s + 6 0.155790 2 H s 7 0.155790 3 H s + + Vector 3 Occ=2.000000D+00 E=-5.925395D-01 Symmetry=b1 + MO Center= 8.3D-17, 1.1D-36, -1.3D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.616409 1 O px 7 0.450014 3 H s + 6 -0.450014 2 H s + + Vector 4 Occ=2.000000D+00 E=-4.651782D-01 Symmetry=a1 + MO Center= -2.8D-17, 1.2D-19, 1.7D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.750311 1 O pz 2 0.545930 1 O s + 6 -0.295384 2 H s 7 -0.295384 3 H s + + Vector 5 Occ=2.000000D+00 E=-3.941836D-01 Symmetry=b2 + MO Center= 2.8D-33, 5.5D-18, 1.6D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.000000 1 O py + + Vector 6 Occ=0.000000D+00 E= 5.893908D-01 Symmetry=a1 + MO Center= 0.0D+00, -5.6D-18, -3.8D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.823114 1 O s 5 -0.774429 1 O pz + 6 -0.769568 2 H s 7 -0.769568 3 H s + + Vector 7 Occ=0.000000D+00 E= 6.928486D-01 Symmetry=b1 + MO Center= 1.7D-16, 0.0D+00, -2.3D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.956067 1 O px 7 -0.821272 3 H s + 6 0.821272 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.16090413 + + moments of inertia (a.u.) + ------------------ + 2.670469021862 0.000000000000 0.000000000000 + 0.000000000000 6.640262174961 0.000000000000 + 0.000000000000 0.000000000000 3.969793153100 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.33 2.00 1.85 4.48 + 2 H 1 0.83 0.83 + 3 H 1 0.83 0.83 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.679926 0.000000 0.533167 + + 2 2 0 0 -3.384326 0.000000 3.938971 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -4.552246 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -4.014830 0.000000 2.415347 + + + Parallel integral file used 4 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + Water + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.297597 0.000000 0.000000 -0.000029 + 2 H -1.403384 0.000000 -0.923806 0.009653 0.000000 0.000014 + 3 H 1.403384 0.000000 -0.923806 -0.009653 0.000000 0.000014 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 2 -74.96562036 -2.3D-02 0.00729 0.00695 0.05769 0.12673 0.6 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.98451 -0.00729 + 2 Stretch 1 3 0.98451 -0.00729 + 3 Bend 2 1 3 97.93213 -0.00623 + + NWChem SCF Module + ----------------- + + + Water + + + + ao basis = "ao basis" + functions = 7 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs use symmetry = T symmetry adapt = T @@ -653,37 +1661,39 @@ Water Quadratically convergent ROHF Convergence threshold : 1.000E-06 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-08 ---------------------------------------------- - #quartets = 7.900E+01 #integrals = 1.640E+02 #direct = 0.0% #cached =100.0% + #quartets = 7.900D+01 #integrals = 1.640D+02 #direct = 0.0% #cached =100.0% - Integral file = ./h2o.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 22626 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -74.9561884469 1.82E-01 1.39E-01 0.3 - 2 -74.9579099936 2.98E-02 2.08E-02 0.3 - 3 -74.9580285155 1.29E-04 8.15E-05 0.3 - 4 -74.9580285164 1.81E-10 1.33E-10 0.3 + 1 -74.9657019434 2.07D-02 1.75D-02 0.3 + 2 -74.9657756947 8.25D-05 7.83D-05 0.4 + 3 -74.9657756949 3.33D-11 2.20D-11 0.4 Final RHF results ------------------ - Total SCF energy = -74.958028516403 - One-electron energy = -121.408244509293 - Two-electron energy = 37.825522985757 - Nuclear repulsion energy = 8.624693007133 + Total SCF energy = -74.965775694852 + One-electron energy = -121.843680338092 + Two-electron energy = 37.972193777097 + Nuclear repulsion energy = 8.905710866143 - Time for solution = 0.1s + Time for solution = 0.0s @@ -703,77 +1713,77 @@ Water ----------------- 1 - 1 -20.2394 - 2 -1.2319 - 3 -0.5955 - 4 -0.4292 - 5 -0.3825 - 6 0.5322 - 7 0.6920 + 1 -20.2495 + 2 -1.2559 + 3 -0.5969 + 4 -0.4558 + 5 -0.3915 + 6 0.5795 + 7 0.6976 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 2 Occ=2.000000E+00 E=-1.231947E+00 Symmetry=a1 - MO Center= -2.4E-18, -2.6E-21, -5.0E-02, r^2= 5.5E-01 + Vector 2 Occ=2.000000D+00 E=-1.255918D+00 Symmetry=a1 + MO Center= 0.0D+00, 9.0D-20, -4.3D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.856994 1 O s 1 -0.235704 1 O s - 6 0.154803 2 H s 7 0.154803 3 H s + 2 0.844710 1 O s 1 -0.233880 1 O s + 6 0.155839 2 H s 7 0.155839 3 H s - Vector 3 Occ=2.000000E+00 E=-5.954744E-01 Symmetry=b1 - MO Center= 1.4E-17, -2.1E-36, -1.6E-01, r^2= 9.0E-01 + Vector 3 Occ=2.000000D+00 E=-5.969070D-01 Symmetry=b1 + MO Center= 8.3D-17, -7.5D-37, -1.4D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.595532 1 O px 7 0.446094 3 H s - 6 -0.446094 2 H s + 3 0.609900 1 O px 7 0.448395 3 H s + 6 -0.448395 2 H s - Vector 4 Occ=2.000000E+00 E=-4.292352E-01 Symmetry=a1 - MO Center= -5.7E-16, -3.7E-17, 1.3E-01, r^2= 6.6E-01 + Vector 4 Occ=2.000000D+00 E=-4.558422D-01 Symmetry=a1 + MO Center= 6.9D-18, 9.6D-37, 1.6D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.784301 1 O pz 2 0.496787 1 O s - 6 -0.294160 2 H s 7 -0.294160 3 H s + 5 0.761183 1 O pz 2 0.533693 1 O s + 6 -0.293239 2 H s 7 -0.293239 3 H s - Vector 5 Occ=2.000000E+00 E=-3.825406E-01 Symmetry=b2 - MO Center= 7.6E-33, 3.4E-17, 1.1E-01, r^2= 4.2E-01 + Vector 5 Occ=2.000000D+00 E=-3.914924D-01 Symmetry=b2 + MO Center= 2.9D-33, 5.8D-18, 1.4D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.000000 1 O py - Vector 6 Occ=0.000000E+00 E= 5.321632E-01 Symmetry=a1 - MO Center= 4.2E-16, 2.7E-18, -3.8E-01, r^2= 1.2E+00 + Vector 6 Occ=0.000000D+00 E= 5.794993D-01 Symmetry=a1 + MO Center= 0.0D+00, -5.8D-18, -3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.797500 1 O s 7 -0.762185 3 H s - 6 -0.762185 2 H s 5 -0.704101 1 O pz + 2 0.824627 1 O s 6 -0.771576 2 H s + 7 -0.771576 3 H s 5 -0.755077 1 O pz - Vector 7 Occ=0.000000E+00 E= 6.920121E-01 Symmetry=b1 - MO Center= 1.9E-16, -3.6E-33, -2.2E-01, r^2= 1.1E+00 + Vector 7 Occ=0.000000D+00 E= 6.975817D-01 Symmetry=b1 + MO Center= 1.7D-16, -1.5D-33, -2.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.974874 1 O px 6 0.783100 2 H s - 7 -0.783100 3 H s + 3 0.964914 1 O px 7 -0.813213 3 H s + 6 0.813213 2 H s center of mass -------------- - x = 0.00000000 y = 0.00000000 z = 0.08652047 + x = 0.00000000 y = 0.00000000 z = 0.13787362 moments of inertia (a.u.) ------------------ - 2.116328329291 0.000000000000 0.000000000000 - 0.000000000000 7.205537246059 0.000000000000 - 0.000000000000 0.000000000000 5.089208916768 + 2.492017839089 0.000000000000 0.000000000000 + 0.000000000000 6.726896901134 0.000000000000 + 0.000000000000 0.000000000000 4.234879062045 Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 O 8 8.33 2.00 1.83 4.49 - 2 H 1 0.84 0.84 - 3 H 1 0.84 0.84 + 1 O 8 8.33 2.00 1.85 4.49 + 2 H 1 0.83 0.83 + 3 H 1 0.83 0.83 Multipole analysis of the density wrt the origin ------------------------------------------------ @@ -784,24 +1794,24 @@ Water 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.631529 0.000000 -0.092561 + 1 0 0 1 -0.668861 0.000000 0.339431 - 2 2 0 0 -3.052871 0.000000 5.049695 + 2 2 0 0 -3.295824 0.000000 4.201998 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -4.564792 0.000000 0.000000 + 2 0 2 0 -4.553125 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.070243 0.000000 1.892474 + 2 0 0 2 -4.028466 0.000000 2.238938 - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values Line search: - step= 1.00 grad=-9.7E-02 hess= 2.7E-02 energy= -74.958029 mode=downhill - new step= 1.78 predicted energy= -74.974498 + step= 1.00 grad=-9.0D-04 hess= 7.4D-04 energy= -74.965776 mode=downhill + new step= 0.60 predicted energy= -74.965892 -------- - Step 1 + Step 3 -------- @@ -812,9 +1822,9 @@ Water No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.17671469 - 2 H 1.0000 -1.33559018 0.00000000 -0.86336421 - 3 H 1.0000 1.33559018 0.00000000 -0.86336421 + 1 O 8.0000 0.00000000 0.00000000 0.28101111 + 2 H 1.0000 -1.43138217 0.00000000 -0.91551242 + 3 H 1.0000 1.43138217 0.00000000 -0.91551242 Atomic Mass ----------- @@ -823,13 +1833,13 @@ Water H 1.007825 - Effective nuclear repulsion energy (a.u.) 9.8261730698 + Effective nuclear repulsion energy (a.u.) 8.9255680175 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.3130108826 + 0.0000000000 0.0000000000 0.4170640206 Symmetry information -------------------- @@ -858,8 +1868,525 @@ Water open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o.movecs - output vectors = ./h2o.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + O sto-3g 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + a1 4 + a2 0 + b1 2 + b2 1 + + + Forming initial guess at 0.7s + + + Loading old vectors from job with title : + +Water + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 + + + Starting SCF solution at 0.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + + #quartets = 7.900D+01 #integrals = 1.640D+02 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 20851 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.9658786057 8.23D-03 6.95D-03 0.4 + 2 -74.9658901173 5.06D-05 3.81D-05 0.4 + 3 -74.9658901175 3.90D-08 3.48D-08 0.4 + + + Final RHF results + ------------------ + + Total SCF energy = -74.965890117528 + One-electron energy = -121.869158936378 + Two-electron energy = 37.977700801358 + Nuclear repulsion energy = 8.925568017492 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.2511 + 2 -1.2584 + 3 -0.5953 + 4 -0.4596 + 5 -0.3926 + 6 0.5836 + 7 0.6956 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.258389D+00 Symmetry=a1 + MO Center= 0.0D+00, 5.4D-20, -4.0D-02, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.843677 1 O s 1 -0.233685 1 O s + 6 0.155800 2 H s 7 0.155800 3 H s + + Vector 3 Occ=2.000000D+00 E=-5.952599D-01 Symmetry=b1 + MO Center= 2.8D-17, 0.0D+00, -1.3D-01, r^2= 8.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.612401 1 O px 7 0.449029 3 H s + 6 -0.449029 2 H s + + Vector 4 Occ=2.000000D+00 E=-4.595623D-01 Symmetry=a1 + MO Center= 6.9D-18, -3.8D-20, 1.6D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.756901 1 O pz 2 0.538517 1 O s + 6 -0.294097 2 H s 7 -0.294097 3 H s + + Vector 5 Occ=2.000000D+00 E=-3.925973D-01 Symmetry=b2 + MO Center= 2.9D-33, 5.7D-18, 1.5D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.000000 1 O py + + Vector 6 Occ=0.000000D+00 E= 5.835693D-01 Symmetry=a1 + MO Center= 0.0D+00, -5.8D-18, -3.8D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.824093 1 O s 6 -0.770869 2 H s + 7 -0.770869 3 H s 5 -0.762794 1 O pz + + Vector 7 Occ=0.000000D+00 E= 6.956103D-01 Symmetry=b1 + MO Center= 1.1D-16, 2.3D-33, -2.3D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.961486 1 O px 7 -0.816250 3 H s + 6 0.816250 2 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.14710230 + + moments of inertia (a.u.) + ------------------ + 2.562785086966 0.000000000000 0.000000000000 + 0.000000000000 6.692559491902 0.000000000000 + 0.000000000000 0.000000000000 4.129774404936 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.33 2.00 1.85 4.49 + 2 H 1 0.83 0.83 + 3 H 1 0.83 0.83 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.673236 0.000000 0.417064 + + 2 2 0 0 -3.331181 0.000000 4.097710 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -4.552821 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -4.023219 0.000000 2.308064 + + + Parallel integral file used 4 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + Water + + + wavefunction = RHF + + Using symmetry + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O 0.000000 0.000000 0.281011 0.000000 0.000000 -0.003679 + 2 H -1.431382 0.000000 -0.915512 0.001650 0.000000 0.001839 + 3 H 1.431382 0.000000 -0.915512 -0.001650 0.000000 0.001839 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.00 | 0.00 | + ---------------------------------------- + | WALL | 0.00 | 0.00 | + ---------------------------------------- + + Step Energy Delta E Gmax Grms Xrms Xmax Walltime + ---- ---------------- -------- -------- -------- -------- -------- -------- +@ 3 -74.96589012 -2.7D-04 0.00245 0.00201 0.01472 0.02749 0.8 + + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value Gradient + ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- + 1 Stretch 1 2 0.98724 -0.00245 + 2 Stretch 1 3 0.98724 -0.00245 + 3 Bend 2 1 3 100.21403 0.00035 + + NWChem SCF Module + ----------------- + + + Water + + + + ao basis = "ao basis" + functions = 7 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + O sto-3g 3 5 2s1p + + + Symmetry analysis of basis + -------------------------- + + a1 4 + a2 0 + b1 2 + b2 1 + + + Forming initial guess at 0.8s + + + Loading old vectors from job with title : + +Water + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 + + + Starting SCF solution at 0.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + + #quartets = 7.900D+01 #integrals = 1.640D+02 #direct = 0.0% #cached =100.0% + + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 20851 + No. of bits per label = 8 No. of bits per value = 64 + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.9658994342 3.41D-03 2.70D-03 0.4 + 2 -74.9659007239 1.10D-06 8.49D-07 0.5 + 3 -74.9659007239 5.08D-08 3.37D-08 0.5 + + + Final RHF results + ------------------ + + Total SCF energy = -74.965900723914 + One-electron energy = -121.841355055431 + Two-electron energy = 37.965024342875 + Nuclear repulsion energy = 8.910429988642 + + Time for solution = 0.0s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 + + Final eigenvalues + ----------------- + + 1 + 1 -20.2515 + 2 -1.2577 + 3 -0.5941 + 4 -0.4597 + 5 -0.3926 + 6 0.5822 + 7 0.6933 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.257724D+00 Symmetry=a1 + MO Center= 0.0D+00, 5.3D-20, -3.8D-02, r^2= 5.4D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.844289 1 O s 1 -0.233749 1 O s + 6 0.155637 2 H s 7 0.155637 3 H s + + Vector 3 Occ=2.000000D+00 E=-5.941428D-01 Symmetry=b1 + MO Center= 0.0D+00, 0.0D+00, -1.3D-01, r^2= 8.5D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.612637 1 O px 6 -0.449183 2 H s + 7 0.449183 3 H s + + Vector 4 Occ=2.000000D+00 E=-4.596988D-01 Symmetry=a1 + MO Center= 6.9D-18, -5.1D-20, 1.6D-01, r^2= 6.6D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.756084 1 O pz 2 0.538245 1 O s + 6 -0.294897 2 H s 7 -0.294897 3 H s + + Vector 5 Occ=2.000000D+00 E=-3.926138D-01 Symmetry=b2 + MO Center= 2.9D-33, 5.7D-18, 1.5D-01, r^2= 4.2D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 1.000000 1 O py + + Vector 6 Occ=0.000000D+00 E= 5.821629D-01 Symmetry=a1 + MO Center= 0.0D+00, -5.7D-18, -3.8D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 0.820956 1 O s 6 -0.769514 2 H s + 7 -0.769514 3 H s 5 -0.763403 1 O pz + + Vector 7 Occ=0.000000D+00 E= 6.932766D-01 Symmetry=b1 + MO Center= -5.6D-17, 1.5D-33, -2.3D-01, r^2= 1.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.960146 1 O px 6 0.814979 2 H s + 7 -0.814979 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.14929863 + + moments of inertia (a.u.) + ------------------ + 2.579772961884 0.000000000000 0.000000000000 + 0.000000000000 6.714880177896 0.000000000000 + 0.000000000000 0.000000000000 4.135107216012 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 8.33 2.00 1.85 4.48 + 2 H 1 0.83 0.83 + 3 H 1 0.83 0.83 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 10.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -0.672619 0.000000 0.435540 + + 2 2 0 0 -3.334180 0.000000 4.103001 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -4.553979 0.000000 0.000000 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -4.024104 0.000000 2.324823 + + + Parallel integral file used 4 records with 0 large values + + Line search: + step= 1.00 grad=-1.8D-05 hess= 7.0D-06 energy= -74.965901 mode=downhill + new step= 1.26 predicted energy= -74.965901 + + -------- + Step 4 + -------- + + + Geometry "geometry" -> "geometry" + --------------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 0.00000000 0.00000000 0.28432765 + 2 H 1.0000 -1.43254162 0.00000000 -0.91717069 + 3 H 1.0000 1.43254162 0.00000000 -0.91717069 + + Atomic Mass + ----------- + + O 15.994910 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 8.9065579241 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + 0.0000000000 0.0000000000 0.4402798129 + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + + NWChem SCF Module + ----------------- + + + Water + + + + ao basis = "ao basis" + functions = 7 + atoms = 3 + closed shells = 5 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs use symmetry = T symmetry adapt = T @@ -910,1571 +2437,36 @@ Water Quadratically convergent ROHF Convergence threshold : 1.000E-06 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-08 ---------------------------------------------- - #quartets = 7.900E+01 #integrals = 1.640E+02 #direct = 0.0% #cached =100.0% + #quartets = 7.900D+01 #integrals = 1.640D+02 #direct = 0.0% #cached =100.0% - Integral file = ./h2o.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 22626 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -74.9407163018 2.00E-01 1.39E-01 0.4 - 2 -74.9427914566 2.51E-02 1.71E-02 0.4 - 3 -74.9428809650 2.37E-04 1.61E-04 0.4 - 4 -74.9428809686 1.76E-09 1.56E-09 0.4 - - - Final RHF results - ------------------ - - Total SCF energy = -74.942880968634 - One-electron energy = -123.439156617853 - Two-electron energy = 38.670102579459 - Nuclear repulsion energy = 9.826173069760 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 - - Final eigenvalues - ----------------- - - 1 - 1 -20.2363 - 2 -1.3035 - 3 -0.6511 - 4 -0.4615 - 5 -0.3970 - 6 0.6698 - 7 0.8178 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000E+00 E=-1.303499E+00 Symmetry=a1 - MO Center= -1.4E-17, 9.1E-18, -1.1E-01, r^2= 5.3E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.811536 1 O s 1 -0.230647 1 O s - 6 0.161477 2 H s 7 0.161477 3 H s - 5 -0.152719 1 O pz - - Vector 3 Occ=2.000000E+00 E=-6.511382E-01 Symmetry=b1 - MO Center= -3.3E-18, 4.1E-36, -1.4E-01, r^2= 7.8E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.610591 1 O px 7 0.440709 3 H s - 6 -0.440709 2 H s - - Vector 4 Occ=2.000000E+00 E=-4.615104E-01 Symmetry=a1 - MO Center= -4.4E-16, -4.5E-17, 1.8E-01, r^2= 5.6E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.789894 1 O pz 2 0.554815 1 O s - 6 -0.252404 2 H s 7 -0.252404 3 H s - - Vector 5 Occ=2.000000E+00 E=-3.970054E-01 Symmetry=b2 - MO Center= 6.5E-33, 3.4E-17, 9.4E-02, r^2= 4.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.000000 1 O py - - Vector 6 Occ=0.000000E+00 E= 6.698409E-01 Symmetry=a1 - MO Center= -5.7E-18, 1.7E-18, -4.1E-01, r^2= 1.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.999955 1 O s 6 -0.845786 2 H s - 7 -0.845786 3 H s 5 -0.748964 1 O pz - - Vector 7 Occ=0.000000E+00 E= 8.178190E-01 Symmetry=b1 - MO Center= 3.8E-16, -6.4E-33, -2.5E-01, r^2= 9.8E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 1.027880 1 O px 7 -0.901455 3 H s - 6 0.901455 2 H s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.06031437 - - moments of inertia (a.u.) - ------------------ - 1.936432123782 0.000000000000 0.000000000000 - 0.000000000000 5.531950847127 0.000000000000 - 0.000000000000 0.000000000000 3.595518723345 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.43 2.00 1.81 4.62 - 2 H 1 0.79 0.79 - 3 H 1 0.79 0.79 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.710661 0.000000 -0.313011 - - 2 2 0 0 -3.269187 0.000000 3.567602 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -4.488922 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -3.953804 0.000000 1.740620 - - - Parallel integral file used 1 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - Water - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.176715 0.000000 0.000000 -0.178200 - 2 H -1.335590 0.000000 -0.863364 0.109371 0.000000 0.089100 - 3 H 1.335590 0.000000 -0.863364 -0.109371 0.000000 0.089100 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.03 | - ---------------------------------------- - | WALL | 0.00 | 0.02 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -74.94288097 -5.5E-02 0.14104 0.11517 0.28021 0.59275 1.2 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.89579 -0.14104 - 2 Stretch 1 3 0.89579 -0.14104 - 3 Bend 2 1 3 104.18129 0.00278 - - Restricting large step in mode 1 eval= 4.6E-02 step=-3.6E-01 new=-3.0E-01 - Restricting large step in mode 3 eval= 5.0E-01 step= 4.0E-01 new= 3.0E-01 - NWChem SCF Module - ----------------- - - - Water - - - - ao basis = "ao basis" - functions = 7 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./h2o.movecs - output vectors = ./h2o.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H sto-3g 1 1 1s - O sto-3g 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - a1 4 - a2 0 - b1 2 - b2 1 - - - Forming initial guess at 1.2s - - - Loading old vectors from job with title : - -Water - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 - - - Starting SCF solution at 1.2s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 20 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - - #quartets = 7.900E+01 #integrals = 1.640E+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 22626 - No. of bits per label = 8 No. of bits per value = 64 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -74.9573455748 2.54E-01 1.88E-01 0.5 - 2 -74.9631717014 6.43E-02 4.29E-02 0.5 - 3 -74.9638740643 1.91E-03 1.52E-03 0.6 - 4 -74.9638744530 9.39E-08 8.42E-08 0.6 - - - Final RHF results - ------------------ - - Total SCF energy = -74.963874452983 - One-electron energy = -121.417682722827 - Two-electron energy = 37.765780924793 - Nuclear repulsion energy = 8.688027345052 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 - - Final eigenvalues - ----------------- - - 1 - 1 -20.2596 - 2 -1.2497 - 3 -0.5735 - 4 -0.4661 - 5 -0.3941 - 6 0.5633 - 7 0.6533 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000E+00 E=-1.249652E+00 Symmetry=a1 - MO Center= -1.3E-17, 2.0E-18, -7.1E-03, r^2= 5.4E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.853260 1 O s 1 -0.234626 1 O s - 6 0.152820 2 H s 7 0.152820 3 H s - - Vector 3 Occ=2.000000E+00 E=-5.734841E-01 Symmetry=b1 - MO Center= 2.1E-17, 6.7E-37, -1.2E-01, r^2= 8.5E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.620662 1 O px 7 0.452068 3 H s - 6 -0.452068 2 H s - - Vector 4 Occ=2.000000E+00 E=-4.661493E-01 Symmetry=a1 - MO Center= -5.7E-16, -4.0E-17, 1.6E-01, r^2= 7.0E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.737371 1 O pz 2 0.538218 1 O s - 6 -0.308903 2 H s 7 -0.308903 3 H s - - Vector 5 Occ=2.000000E+00 E=-3.941310E-01 Symmetry=b2 - MO Center= 7.3E-33, 3.5E-17, 1.8E-01, r^2= 4.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.000000 1 O py - - Vector 6 Occ=0.000000E+00 E= 5.632860E-01 Symmetry=a1 - MO Center= 1.5E-16, 2.8E-18, -3.7E-01, r^2= 1.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.781744 1 O pz 2 -0.769133 1 O s - 7 0.746016 3 H s 6 0.746016 2 H s - - Vector 7 Occ=0.000000E+00 E= 6.532929E-01 Symmetry=b1 - MO Center= 4.6E-16, -4.8E-33, -2.2E-01, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.933911 1 O px 7 -0.799309 3 H s - 6 0.799309 2 H s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.19752182 - - moments of inertia (a.u.) - ------------------ - 2.966904523637 0.000000000000 0.000000000000 - 0.000000000000 7.050525665195 0.000000000000 - 0.000000000000 0.000000000000 4.083621141558 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.30 2.00 1.86 4.44 - 2 H 1 0.85 0.85 - 3 H 1 0.85 0.85 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.666783 0.000000 0.841202 - - 2 2 0 0 -3.426443 0.000000 4.051915 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -4.572348 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.030356 0.000000 2.722642 - - - Parallel integral file used 1 records with 0 large values - - Line search: - step= 1.00 grad=-6.5E-02 hess= 4.4E-02 energy= -74.963874 mode=downhill - new step= 0.74 predicted energy= -74.966813 - - -------- - Step 2 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.29759731 - 2 H 1.0000 -1.40338354 0.00000000 -0.92380551 - 3 H 1.0000 1.40338354 0.00000000 -0.92380551 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 8.9563069410 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.5331674169 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem SCF Module - ----------------- - - - Water - - - - ao basis = "ao basis" - functions = 7 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./h2o.movecs - output vectors = ./h2o.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H sto-3g 1 1 1s - O sto-3g 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - a1 4 - a2 0 - b1 2 - b2 1 - - - Forming initial guess at 1.5s - - - Loading old vectors from job with title : - -Water - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 - - - Starting SCF solution at 1.5s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 20 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - - #quartets = 7.900E+01 #integrals = 1.640E+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 22626 - No. of bits per label = 8 No. of bits per value = 64 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -74.9652728702 5.76E-02 4.49E-02 0.6 - 2 -74.9656196273 3.06E-03 2.22E-03 0.7 - 3 -74.9656203641 3.42E-07 2.59E-07 0.7 - - - Final RHF results - ------------------ - - Total SCF energy = -74.965620364121 - One-electron energy = -121.909230018981 - Two-electron energy = 37.987302713890 - Nuclear repulsion energy = 8.956306940971 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 - - Final eigenvalues - ----------------- - - 1 - 1 -20.2533 - 2 -1.2621 - 3 -0.5925 - 4 -0.4652 - 5 -0.3942 - 6 0.5894 - 7 0.6928 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000E+00 E=-1.262137E+00 Symmetry=a1 - MO Center= -1.8E-17, 4.0E-18, -3.6E-02, r^2= 5.4E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.842002 1 O s 1 -0.233369 1 O s - 6 0.155790 2 H s 7 0.155790 3 H s - - Vector 3 Occ=2.000000E+00 E=-5.925395E-01 Symmetry=b1 - MO Center= 3.9E-17, 3.9E-37, -1.3E-01, r^2= 8.4E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.616409 1 O px 7 0.450014 3 H s - 6 -0.450014 2 H s - - Vector 4 Occ=2.000000E+00 E=-4.651782E-01 Symmetry=a1 - MO Center= -5.4E-16, -4.2E-17, 1.7E-01, r^2= 6.6E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.750311 1 O pz 2 0.545930 1 O s - 6 -0.295384 2 H s 7 -0.295384 3 H s - - Vector 5 Occ=2.000000E+00 E=-3.941836E-01 Symmetry=b2 - MO Center= 7.1E-33, 3.5E-17, 1.6E-01, r^2= 4.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.000000 1 O py - - Vector 6 Occ=0.000000E+00 E= 5.893908E-01 Symmetry=a1 - MO Center= 8.1E-17, 2.6E-18, -3.8E-01, r^2= 1.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.823114 1 O s 5 -0.774429 1 O pz - 7 -0.769568 3 H s 6 -0.769568 2 H s - - Vector 7 Occ=0.000000E+00 E= 6.928486E-01 Symmetry=b1 - MO Center= 4.3E-16, -5.5E-33, -2.3E-01, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.956067 1 O px 7 -0.821272 3 H s - 6 0.821272 2 H s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.16090413 - - moments of inertia (a.u.) - ------------------ - 2.670469021944 0.000000000000 0.000000000000 - 0.000000000000 6.640262174784 0.000000000000 - 0.000000000000 0.000000000000 3.969793152840 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.33 2.00 1.85 4.48 - 2 H 1 0.83 0.83 - 3 H 1 0.83 0.83 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.679926 0.000000 0.533167 - - 2 2 0 0 -3.384326 0.000000 3.938971 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -4.552246 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.014830 0.000000 2.415347 - - - Parallel integral file used 1 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - Water - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.297597 0.000000 0.000000 -0.000029 - 2 H -1.403384 0.000000 -0.923806 0.009653 0.000000 0.000014 - 3 H 1.403384 0.000000 -0.923806 -0.009653 0.000000 0.000014 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.00 | 0.03 | - ---------------------------------------- - | WALL | 0.00 | 0.02 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -74.96562036 -2.3E-02 0.00729 0.00695 0.05769 0.12673 1.8 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.98451 -0.00729 - 2 Stretch 1 3 0.98451 -0.00729 - 3 Bend 2 1 3 97.93213 -0.00623 - - NWChem SCF Module - ----------------- - - - Water - - - - ao basis = "ao basis" - functions = 7 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./h2o.movecs - output vectors = ./h2o.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H sto-3g 1 1 1s - O sto-3g 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - a1 4 - a2 0 - b1 2 - b2 1 - - - Forming initial guess at 1.8s - - - Loading old vectors from job with title : - -Water - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 - - - Starting SCF solution at 1.8s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 20 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - - #quartets = 7.900E+01 #integrals = 1.640E+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 22626 - No. of bits per label = 8 No. of bits per value = 64 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -74.9657019434 2.07E-02 1.75E-02 0.8 - 2 -74.9657756947 8.25E-05 7.83E-05 0.8 - 3 -74.9657756949 3.33E-11 2.20E-11 0.8 - - - Final RHF results - ------------------ - - Total SCF energy = -74.965775694851 - One-electron energy = -121.843680338124 - Two-electron energy = 37.972193777121 - Nuclear repulsion energy = 8.905710866153 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 - - Final eigenvalues - ----------------- - - 1 - 1 -20.2495 - 2 -1.2559 - 3 -0.5969 - 4 -0.4558 - 5 -0.3915 - 6 0.5795 - 7 0.6976 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000E+00 E=-1.255918E+00 Symmetry=a1 - MO Center= -1.9E-17, 3.1E-18, -4.3E-02, r^2= 5.4E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.844710 1 O s 1 -0.233880 1 O s - 6 0.155839 2 H s 7 0.155839 3 H s - - Vector 3 Occ=2.000000E+00 E=-5.969070E-01 Symmetry=b1 - MO Center= 2.3E-17, 3.4E-37, -1.4E-01, r^2= 8.5E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.609900 1 O px 7 0.448395 3 H s - 6 -0.448395 2 H s - - Vector 4 Occ=2.000000E+00 E=-4.558422E-01 Symmetry=a1 - MO Center= -5.5E-16, -4.1E-17, 1.6E-01, r^2= 6.6E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.761183 1 O pz 2 0.533693 1 O s - 6 -0.293239 2 H s 7 -0.293239 3 H s - - Vector 5 Occ=2.000000E+00 E=-3.914924E-01 Symmetry=b2 - MO Center= 7.2E-33, 3.5E-17, 1.4E-01, r^2= 4.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.000000 1 O py - - Vector 6 Occ=0.000000E+00 E= 5.794993E-01 Symmetry=a1 - MO Center= 3.8E-17, 2.6E-18, -3.8E-01, r^2= 1.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.824627 1 O s 7 -0.771576 3 H s - 6 -0.771576 2 H s 5 -0.755077 1 O pz - - Vector 7 Occ=0.000000E+00 E= 6.975817E-01 Symmetry=b1 - MO Center= 3.9E-16, -7.6E-33, -2.3E-01, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.964914 1 O px 7 -0.813213 3 H s - 6 0.813213 2 H s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.13787362 - - moments of inertia (a.u.) - ------------------ - 2.492017838943 0.000000000000 0.000000000000 - 0.000000000000 6.726896901127 0.000000000000 - 0.000000000000 0.000000000000 4.234879062184 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.33 2.00 1.85 4.49 - 2 H 1 0.83 0.83 - 3 H 1 0.83 0.83 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.668861 0.000000 0.339431 - - 2 2 0 0 -3.295824 0.000000 4.201998 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -4.553125 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.028466 0.000000 2.238938 - - - Parallel integral file used 1 records with 0 large values - - Line search: - step= 1.00 grad=-9.0E-04 hess= 7.4E-04 energy= -74.965776 mode=downhill - new step= 0.60 predicted energy= -74.965892 - - -------- - Step 3 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.28101111 - 2 H 1.0000 -1.43138217 0.00000000 -0.91551242 - 3 H 1.0000 1.43138217 0.00000000 -0.91551242 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 8.9255680175 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.4170640205 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem SCF Module - ----------------- - - - Water - - - - ao basis = "ao basis" - functions = 7 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./h2o.movecs - output vectors = ./h2o.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H sto-3g 1 1 1s - O sto-3g 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - a1 4 - a2 0 - b1 2 - b2 1 - - - Forming initial guess at 2.1s - - - Loading old vectors from job with title : - -Water - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 - - - Starting SCF solution at 2.1s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 20 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - - #quartets = 7.900E+01 #integrals = 1.640E+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 22626 - No. of bits per label = 8 No. of bits per value = 64 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -74.9658786057 8.23E-03 6.95E-03 0.9 - 2 -74.9658901173 5.06E-05 3.81E-05 0.9 - 3 -74.9658901175 3.90E-08 3.48E-08 0.9 - - - Final RHF results - ------------------ - - Total SCF energy = -74.965890117527 - One-electron energy = -121.869158936463 - Two-electron energy = 37.977700801398 - Nuclear repulsion energy = 8.925568017538 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 - - Final eigenvalues - ----------------- - - 1 - 1 -20.2511 - 2 -1.2584 - 3 -0.5953 - 4 -0.4596 - 5 -0.3926 - 6 0.5836 - 7 0.6956 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000E+00 E=-1.258389E+00 Symmetry=a1 - MO Center= -1.1E-17, 3.5E-18, -4.0E-02, r^2= 5.4E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.843677 1 O s 1 -0.233685 1 O s - 6 0.155800 2 H s 7 0.155800 3 H s - - Vector 3 Occ=2.000000E+00 E=-5.952599E-01 Symmetry=b1 - MO Center= 2.3E-18, 2.5E-37, -1.3E-01, r^2= 8.4E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.612401 1 O px 7 0.449029 3 H s - 6 -0.449029 2 H s - - Vector 4 Occ=2.000000E+00 E=-4.595623E-01 Symmetry=a1 - MO Center= -5.3E-16, -4.1E-17, 1.6E-01, r^2= 6.6E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.756901 1 O pz 2 0.538517 1 O s - 6 -0.294097 2 H s 7 -0.294097 3 H s - - Vector 5 Occ=2.000000E+00 E=-3.925973E-01 Symmetry=b2 - MO Center= 7.2E-33, 3.5E-17, 1.5E-01, r^2= 4.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.000000 1 O py - - Vector 6 Occ=0.000000E+00 E= 5.835693E-01 Symmetry=a1 - MO Center= 7.8E-17, 2.6E-18, -3.8E-01, r^2= 1.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.824093 1 O s 7 -0.770869 3 H s - 6 -0.770869 2 H s 5 -0.762794 1 O pz - - Vector 7 Occ=0.000000E+00 E= 6.956103E-01 Symmetry=b1 - MO Center= 5.6E-16, -2.3E-33, -2.3E-01, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.961486 1 O px 7 -0.816250 3 H s - 6 0.816250 2 H s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.14710230 - - moments of inertia (a.u.) - ------------------ - 2.562785086897 0.000000000000 0.000000000000 - 0.000000000000 6.692559491834 0.000000000000 - 0.000000000000 0.000000000000 4.129774404937 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.33 2.00 1.85 4.49 - 2 H 1 0.83 0.83 - 3 H 1 0.83 0.83 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.673236 0.000000 0.417064 - - 2 2 0 0 -3.331181 0.000000 4.097710 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -4.552821 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.023219 0.000000 2.308064 - - - Parallel integral file used 1 records with 0 large values - - NWChem Gradients Module - ----------------------- - - - Water - - - wavefunction = RHF - - Using symmetry - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 O 0.000000 0.000000 0.281011 0.000000 0.000000 -0.003679 - 2 H -1.431382 0.000000 -0.915512 0.001650 0.000000 0.001839 - 3 H 1.431382 0.000000 -0.915512 -0.001650 0.000000 0.001839 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.01 | 0.02 | - ---------------------------------------- - | WALL | 0.00 | 0.02 | - ---------------------------------------- - - Step Energy Delta E Gmax Grms Xrms Xmax Walltime - ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -74.96589012 -2.7E-04 0.00245 0.00201 0.01472 0.02749 2.4 - - - - - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value Gradient - ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 0.98724 -0.00245 - 2 Stretch 1 3 0.98724 -0.00245 - 3 Bend 2 1 3 100.21403 0.00035 - - NWChem SCF Module - ----------------- - - - Water - - - - ao basis = "ao basis" - functions = 7 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./h2o.movecs - output vectors = ./h2o.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H sto-3g 1 1 1s - O sto-3g 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - a1 4 - a2 0 - b1 2 - b2 1 - - - Forming initial guess at 2.4s - - - Loading old vectors from job with title : - -Water - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 - - - Starting SCF solution at 2.4s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 20 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - - #quartets = 7.900E+01 #integrals = 1.640E+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 22626 - No. of bits per label = 8 No. of bits per value = 64 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -74.9658994342 3.41E-03 2.70E-03 1.0 - 2 -74.9659007239 1.10E-06 8.49E-07 1.1 - 3 -74.9659007239 5.08E-08 3.37E-08 1.1 - - - Final RHF results - ------------------ - - Total SCF energy = -74.965900723913 - One-electron energy = -121.841355055445 - Two-electron energy = 37.965024342881 - Nuclear repulsion energy = 8.910429988651 - - Time for solution = 0.1s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 - - Final eigenvalues - ----------------- - - 1 - 1 -20.2515 - 2 -1.2577 - 3 -0.5941 - 4 -0.4597 - 5 -0.3926 - 6 0.5822 - 7 0.6933 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000E+00 E=-1.257724E+00 Symmetry=a1 - MO Center= -1.2E-17, 3.4E-18, -3.8E-02, r^2= 5.4E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.844289 1 O s 1 -0.233749 1 O s - 6 0.155637 2 H s 7 0.155637 3 H s - - Vector 3 Occ=2.000000E+00 E=-5.941428E-01 Symmetry=b1 - MO Center= 5.0E-17, 1.2E-37, -1.3E-01, r^2= 8.5E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.612637 1 O px 7 0.449183 3 H s - 6 -0.449183 2 H s - - Vector 4 Occ=2.000000E+00 E=-4.596988E-01 Symmetry=a1 - MO Center= 8.3E-18, 6.2E-34, 1.6E-01, r^2= 6.6E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.756084 1 O pz 2 0.538245 1 O s - 6 -0.294897 2 H s 7 -0.294897 3 H s - - Vector 5 Occ=2.000000E+00 E=-3.926138E-01 Symmetry=b2 - MO Center= -2.0E-33, -6.0E-18, 1.5E-01, r^2= 4.2E-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 4 1.000000 1 O py - - Vector 6 Occ=0.000000E+00 E= 5.821629E-01 Symmetry=a1 - MO Center= 3.5E-17, 2.6E-18, -3.8E-01, r^2= 1.1E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 2 0.820956 1 O s 7 -0.769514 3 H s - 6 -0.769514 2 H s 5 -0.763403 1 O pz - - Vector 7 Occ=0.000000E+00 E= 6.932766E-01 Symmetry=b1 - MO Center= -9.6E-17, 1.5E-33, -2.3E-01, r^2= 1.0E+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.960146 1 O px 6 0.814979 2 H s - 7 -0.814979 3 H s - - - center of mass - -------------- - x = 0.00000000 y = 0.00000000 z = 0.14929863 - - moments of inertia (a.u.) - ------------------ - 2.579772961873 0.000000000000 0.000000000000 - 0.000000000000 6.714880177883 0.000000000000 - 0.000000000000 0.000000000000 4.135107216010 - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 O 8 8.33 2.00 1.85 4.48 - 2 H 1 0.83 0.83 - 3 H 1 0.83 0.83 - - Multipole analysis of the density wrt the origin - ------------------------------------------------ - - L x y z total open nuclear - - - - - ----- ---- ------- - 0 0 0 0 0.000000 0.000000 10.000000 - - 1 1 0 0 0.000000 0.000000 0.000000 - 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -0.672619 0.000000 0.435540 - - 2 2 0 0 -3.334180 0.000000 4.103001 - 2 1 1 0 0.000000 0.000000 0.000000 - 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -4.553979 0.000000 0.000000 - 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -4.024104 0.000000 2.324823 - - - Parallel integral file used 1 records with 0 large values - - Line search: - step= 1.00 grad=-1.8E-05 hess= 7.0E-06 energy= -74.965901 mode=downhill - new step= 1.26 predicted energy= -74.965901 - - -------- - Step 4 - -------- - - - Geometry "geometry" -> "geometry" - --------------------------------- - - Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - - No. Tag Charge X Y Z - ---- ---------------- ---------- -------------- -------------- -------------- - 1 O 8.0000 0.00000000 0.00000000 0.28432765 - 2 H 1.0000 -1.43254162 0.00000000 -0.91717069 - 3 H 1.0000 1.43254162 0.00000000 -0.91717069 - - Atomic Mass - ----------- - - O 15.994910 - H 1.007825 - - - Effective nuclear repulsion energy (a.u.) 8.9065579244 - - Nuclear Dipole moment (a.u.) - ---------------------------- - X Y Z - ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.4402798125 - - Symmetry information - -------------------- - - Group name C2v - Group number 16 - Group order 4 - No. of unique centers 2 - - Symmetry unique atoms - - 1 2 - - NWChem SCF Module - ----------------- - - - Water - - - - ao basis = "ao basis" - functions = 7 - atoms = 3 - closed shells = 5 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = ./h2o.movecs - output vectors = ./h2o.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - H sto-3g 1 1 1s - O sto-3g 3 5 2s1p - - - Symmetry analysis of basis - -------------------------- - - a1 4 - a2 0 - b1 2 - b2 1 - - - Forming initial guess at 2.7s - - - Loading old vectors from job with title : - -Water - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1 2 a2 3 b1 4 b2 - - Orbital symmetries: - - 1 a1 2 a1 3 b1 4 a1 5 b2 - 6 a1 7 b1 - - - Starting SCF solution at 2.7s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 20 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - - #quartets = 7.900E+01 #integrals = 1.640E+02 #direct = 0.0% #cached =100.0% - - - Integral file = ./h2o.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 22626 - No. of bits per label = 8 No. of bits per value = 64 - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -74.9659011080 8.71E-04 6.92E-04 1.1 - 2 -74.9659011923 7.21E-08 5.52E-08 1.2 + 1 -74.9659011080 8.71D-04 6.92D-04 0.5 + 2 -74.9659011923 7.21D-08 5.52D-08 0.5 Final RHF results ------------------ Total SCF energy = -74.965901192339 - One-electron energy = -121.834238633209 - Two-electron energy = 37.961779516452 - Nuclear repulsion energy = 8.906557924418 + One-electron energy = -121.834238632639 + Two-electron energy = 37.961779516192 + Nuclear repulsion energy = 8.906557924107 Time for solution = 0.0s @@ -2507,42 +2499,42 @@ Water ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 2 Occ=2.000000E+00 E=-1.257554E+00 Symmetry=a1 - MO Center= -1.4E-17, 3.4E-18, -3.8E-02, r^2= 5.4E-01 + Vector 2 Occ=2.000000D+00 E=-1.257554D+00 Symmetry=a1 + MO Center= 0.0D+00, 5.3D-20, -3.8D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.844446 1 O s 1 -0.233765 1 O s 6 0.155595 2 H s 7 0.155595 3 H s - Vector 3 Occ=2.000000E+00 E=-5.938567E-01 Symmetry=b1 - MO Center= 3.5E-17, 1.3E-38, -1.3E-01, r^2= 8.5E-01 + Vector 3 Occ=2.000000D+00 E=-5.938567D-01 Symmetry=b1 + MO Center= 0.0D+00, 0.0D+00, -1.3D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.612699 1 O px 7 0.449222 3 H s - 6 -0.449222 2 H s + 3 0.612699 1 O px 6 -0.449222 2 H s + 7 0.449222 3 H s - Vector 4 Occ=2.000000E+00 E=-4.597337E-01 Symmetry=a1 - MO Center= 1.6E-18, 1.2E-21, 1.6E-01, r^2= 6.6E-01 + Vector 4 Occ=2.000000D+00 E=-4.597337D-01 Symmetry=a1 + MO Center= 6.9D-18, -5.4D-20, 1.6D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.755874 1 O pz 2 0.538174 1 O s 6 -0.295101 2 H s 7 -0.295101 3 H s - Vector 5 Occ=2.000000E+00 E=-3.926182E-01 Symmetry=b2 - MO Center= -2.0E-33, -6.0E-18, 1.5E-01, r^2= 4.2E-01 + Vector 5 Occ=2.000000D+00 E=-3.926182D-01 Symmetry=b2 + MO Center= 2.9D-33, 5.7D-18, 1.5D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.000000 1 O py - Vector 6 Occ=0.000000E+00 E= 5.818029E-01 Symmetry=a1 - MO Center= 3.1E-17, 2.6E-18, -3.8E-01, r^2= 1.1E+00 + Vector 6 Occ=0.000000D+00 E= 5.818029D-01 Symmetry=a1 + MO Center= 0.0D+00, -5.7D-18, -3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.820154 1 O s 7 -0.769168 3 H s - 6 -0.769168 2 H s 5 -0.763559 1 O pz + 2 0.820154 1 O s 6 -0.769168 2 H s + 7 -0.769168 3 H s 5 -0.763559 1 O pz - Vector 7 Occ=0.000000E+00 E= 6.926795E-01 Symmetry=b1 - MO Center= 4.3E-18, -2.7E-34, -2.3E-01, r^2= 1.0E+00 + Vector 7 Occ=0.000000D+00 E= 6.926795D-01 Symmetry=b1 + MO Center= 0.0D+00, 0.0D+00, -2.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.959803 1 O px 6 0.814655 2 H s @@ -2555,9 +2547,9 @@ Water moments of inertia (a.u.) ------------------ - 2.584140086451 0.000000000000 0.000000000000 - 0.000000000000 6.720607612983 0.000000000000 - 0.000000000000 0.000000000000 4.136467526532 + 2.584140086798 0.000000000000 0.000000000000 + 0.000000000000 6.720607613443 0.000000000000 + 0.000000000000 0.000000000000 4.136467526645 Mulliken analysis of the total density -------------------------------------- @@ -2587,7 +2579,7 @@ Water 2 0 0 2 -4.024329 0.000000 2.329142 - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values NWChem Gradients Module ----------------------- @@ -2612,14 +2604,14 @@ Water ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.02 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.00 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -74.96590119 -1.1E-05 0.00001 0.00001 0.00146 0.00332 3.2 +@ 4 -74.96590119 -1.1D-05 0.00001 0.00001 0.00146 0.00332 1.0 ok ok @@ -2650,8 +2642,8 @@ Water open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o.movecs - output vectors = ./h2o.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs use symmetry = T symmetry adapt = T @@ -2673,7 +2665,7 @@ Water b2 1 - Forming initial guess at 3.2s + Forming initial guess at 1.0s Loading old vectors from job with title : @@ -2694,7 +2686,7 @@ Water 6 a1 7 b1 - Starting SCF solution at 3.2s + Starting SCF solution at 1.0s @@ -2702,32 +2694,35 @@ Water Quadratically convergent ROHF Convergence threshold : 1.000E-06 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-08 ---------------------------------------------- - #quartets = 7.900E+01 #integrals = 1.640E+02 #direct = 0.0% #cached =100.0% + #quartets = 7.900D+01 #integrals = 1.640D+02 #direct = 0.0% #cached =100.0% - Integral file = ./h2o.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 22626 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -74.9659011925 1.04E-05 8.16E-06 1.2 - 2 -74.9659011925 4.06E-08 3.13E-08 1.3 + 1 -74.9659011925 1.04D-05 8.16D-06 0.5 + 2 -74.9659011925 4.06D-08 3.13D-08 0.5 Final RHF results ------------------ Total SCF energy = -74.965901192546 - One-electron energy = -121.834125496286 - Two-electron energy = 37.961734415594 + One-electron energy = -121.834125496285 + Two-electron energy = 37.961734415593 Nuclear repulsion energy = 8.906489888146 Time for solution = 0.0s @@ -2761,46 +2756,46 @@ Water ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 2 Occ=2.000000E+00 E=-1.257549E+00 Symmetry=a1 - MO Center= -9.2E-19, -1.2E-35, -3.8E-02, r^2= 5.4E-01 + Vector 2 Occ=2.000000D+00 E=-1.257549D+00 Symmetry=a1 + MO Center= 0.0D+00, 5.3D-20, -3.8D-02, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.844449 1 O s 1 -0.233766 1 O s 6 0.155595 2 H s 7 0.155595 3 H s - Vector 3 Occ=2.000000E+00 E=-5.938552E-01 Symmetry=b1 - MO Center= -6.0E-18, -5.7E-40, -1.3E-01, r^2= 8.5E-01 + Vector 3 Occ=2.000000D+00 E=-5.938552D-01 Symmetry=b1 + MO Center= 0.0D+00, 0.0D+00, -1.3D-01, r^2= 8.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.612697 1 O px 6 -0.449222 2 H s 7 0.449222 3 H s - Vector 4 Occ=2.000000E+00 E=-4.597301E-01 Symmetry=a1 - MO Center= 1.8E-18, 1.2E-21, 1.6E-01, r^2= 6.6E-01 + Vector 4 Occ=2.000000D+00 E=-4.597301D-01 Symmetry=a1 + MO Center= 6.9D-18, -5.4D-20, 1.6D-01, r^2= 6.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.755877 1 O pz 2 0.538167 1 O s 6 -0.295103 2 H s 7 -0.295103 3 H s - Vector 5 Occ=2.000000E+00 E=-3.926170E-01 Symmetry=b2 - MO Center= -2.1E-33, -2.6E-18, 1.5E-01, r^2= 4.2E-01 + Vector 5 Occ=2.000000D+00 E=-3.926170D-01 Symmetry=b2 + MO Center= 2.9D-33, 5.7D-18, 1.5D-01, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.000000 1 O py - Vector 6 Occ=0.000000E+00 E= 5.817942E-01 Symmetry=a1 - MO Center= 7.7E-17, 2.6E-18, -3.8E-01, r^2= 1.1E+00 + Vector 6 Occ=0.000000D+00 E= 5.817942D-01 Symmetry=a1 + MO Center= 0.0D+00, -5.7D-18, -3.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.820145 1 O s 7 -0.769164 3 H s - 6 -0.769164 2 H s 5 -0.763552 1 O pz + 2 0.820145 1 O s 6 -0.769164 2 H s + 7 -0.769164 3 H s 5 -0.763552 1 O pz - Vector 7 Occ=0.000000E+00 E= 6.926745E-01 Symmetry=b1 - MO Center= 1.3E-17, -1.6E-33, -2.3E-01, r^2= 1.0E+00 + Vector 7 Occ=0.000000D+00 E= 6.926745D-01 Symmetry=b1 + MO Center= 2.8D-16, 1.5D-33, -2.3D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.959803 1 O px 6 0.814648 2 H s - 7 -0.814648 3 H s + 3 0.959803 1 O px 7 -0.814648 3 H s + 6 0.814648 2 H s center of mass @@ -2810,8 +2805,8 @@ Water moments of inertia (a.u.) ------------------ 2.584114546865 0.000000000000 0.000000000000 - 0.000000000000 6.720713727726 0.000000000000 - 0.000000000000 0.000000000000 4.136599180861 + 0.000000000000 6.720713727728 0.000000000000 + 0.000000000000 0.000000000000 4.136599180862 Mulliken analysis of the total density -------------------------------------- @@ -2841,10 +2836,10 @@ Water 2 0 0 2 -4.024337 0.000000 2.329117 - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values Line search: - step= 1.00 grad=-4.1E-10 hess= 2.0E-10 energy= -74.965901 mode=accept + step= 1.00 grad=-4.1D-10 hess= 2.0D-10 energy= -74.965901 mode=accept new step= 1.00 predicted energy= -74.965901 -------- @@ -2905,8 +2900,8 @@ Water open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./h2o.movecs - output vectors = ./h2o.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs use symmetry = T symmetry adapt = T @@ -2955,14 +2950,14 @@ Water ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.02 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.00 | 0.02 | + | WALL | 0.00 | 0.00 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -74.96590119 -2.1E-10 0.00000 0.00000 0.00001 0.00002 3.5 +@ 5 -74.96590119 -2.1D-10 0.00000 0.00000 0.00001 0.00002 1.1 ok ok ok ok @@ -2986,7 +2981,7 @@ Water Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -74.96590119 -2.1E-10 0.00000 0.00000 0.00001 0.00002 3.5 +@ 5 -74.96590119 -2.1D-10 0.00000 0.00000 0.00001 0.00002 1.1 ok ok ok ok @@ -3085,7 +3080,7 @@ Water - Task times cpu: 1.3s wall: 3.4s + Task times cpu: 0.6s wall: 1.1s NWChem Input Module @@ -3109,43 +3104,49 @@ Water HESSIAN: 2-el 1st deriv. term done in 0.0s - HESSIAN: 2-el 2nd deriv. term done in 0.1s + HESSIAN: 2-el 2nd deriv. term done in 0.0s - stpr_wrt_fd_from_sq: overwrite of existing file:./h2o.hess - stpr_wrt_fd_dipole: overwrite of existing file./h2o.fd_ddipole + stpr_wrt_fd_from_sq: overwrite of existing file:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.hess + stpr_wrt_fd_dipole: overwrite of existing file/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.fd_ddipole - HESSIAN: the two electron contributions are done in 0.1s + HESSIAN: the two electron contributions are done in 0.0s NWChem CPHF Module ------------------ - scftype = RHF - nclosed = 5 - nopen = 0 - variables = 10 - num. vecs = 9 - tolerance = 1.0E-04 - max. iter = 100 + scftype = RHF + nclosed = 5 + nopen = 0 + variables = 10 + # of vectors = 9 + tolerance = 0.10D-03 + level shift = 0.00D+00 + max iterations = 50 + max subspace = 90 + FA-1: Before ev. Fock matrices ... + FA-2: ENTER ev. ROHF-Fock matrices ... + FA-3: After ev. Fock matrices ... Iterative solution of linear equations No. of variables 10 No. of equations 9 Maximum subspace 90 - Convergence 1.0E-04 - Start time 3.9 + Iterations 50 + Convergence 1.0D-04 + Start time 1.2 iter nsub residual time ---- ------ -------- --------- - 1 9 3.13E-01 3.9 - 2 18 2.13E-02 4.0 - 3 27 2.43E-13 4.0 + 1 9 3.13D-01 1.2 + 2 18 2.13D-02 1.2 + 3 27 2.65D-13 1.2 HESSIAN: the CPHF contributions are done - stpr_wrt_fd_from_sq: overwrite of existing file:./h2o.hess - stpr_wrt_fd_dipole: overwrite of existing file./h2o.fd_ddipole + stpr_wrt_fd_from_sq: overwrite of existing file:/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.hess + stpr_wrt_fd_dipole: overwrite of existing file/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.fd_ddipole HESSIAN: the Hessian is done @@ -3162,9 +3163,9 @@ Iterative solution of linear equations ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - O 1 0.0000000E+00 0.0000000E+00 2.8432369E-01 1.5994910E+01 - H 2 -1.4325644E+00 0.0000000E+00 -9.1716871E-01 1.0078250E+00 - H 3 1.4325644E+00 0.0000000E+00 -9.1716871E-01 1.0078250E+00 + O 1 0.0000000D+00 0.0000000D+00 2.8432369D-01 1.5994910D+01 + H 2 -1.4325644D+00 0.0000000D+00 -9.1716871D-01 1.0078250D+00 + H 3 1.4325644D+00 0.0000000D+00 -9.1716871D-01 1.0078250D+00 -------------------------------------------------------------------------- @@ -3177,15 +3178,15 @@ Iterative solution of linear equations 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- - 1 5.02629E+01 - 2 -4.92737E-16-3.57627E-07 - 3 5.10678E-14-4.16617E-15 3.96939E+01 - 4 -1.00119E+02-5.00581E-15-5.38763E+01 4.35504E+02 - 5 -2.99372E-16 7.11951E-07 1.01259E-14-1.00236E-14-5.14758E-05 - 6 -8.39698E+01 9.69497E-15-7.90664E+01 2.74576E+02 7.68820E-15 2.97773E+02 - 7 -1.00119E+02-1.29239E-16 5.38763E+01-3.66495E+01-4.41520E-15 5.99434E+01 4.35504E+02 - 8 2.26234E-15 7.11950E-07 6.12728E-15 8.39421E-16 4.86396E-05-6.23667E-15-9.85216E-15-5.14758E-05 - 9 8.39698E+01 6.90226E-15-7.90664E+01-5.99434E+01-5.05697E-14 1.72120E+01-2.74576E+02 2.04042E-14 2.97773E+02 + 1 5.02629D+01 + 2 -1.97223D-16-3.58723D-07 + 3 9.59055D-15 5.94164D-15 3.96939D+01 + 4 -1.00119D+02 1.91097D-15-5.38763D+01 4.35504D+02 + 5 -2.87495D-15 7.11926D-07-5.40978D-15 1.28795D-15-5.14757D-05 + 6 -8.39698D+01-1.17871D-14-7.90664D+01 2.74576D+02-1.80318D-15 2.97773D+02 + 7 -1.00119D+02-1.78150D-15 5.38763D+01-3.66495D+01 1.29148D-14 5.99434D+01 4.35504D+02 + 8 3.66065D-15 7.11926D-07-5.08378D-15-2.85248D-15 4.86396D-05 4.36043D-15-1.17308D-14-5.14757D-05 + 9 8.39698D+01-1.18832D-14-7.90664D+01-5.99434D+01-3.11431D-15 1.72120D+01-2.74576D+02 5.04549D-14 2.97773D+02 @@ -3196,17 +3197,17 @@ Iterative solution of linear equations 1 2 3 4 5 6 - Frequency -1.63 -1.29 -0.29 0.00 0.00 0.00 + Frequency -1.63 -1.29 -0.29 -0.01 -0.01 -0.01 - 1 0.00000 0.05187 0.00000 0.23563 0.00000 0.00000 - 2 0.00000 0.00000 -0.08365 0.00000 0.23563 0.00000 - 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.23563 - 4 0.00000 -0.41159 0.00000 0.23563 0.00000 0.00000 - 5 0.70436 0.00000 0.66377 0.00000 0.23565 0.00000 - 6 0.00000 0.55259 0.00000 0.00000 0.00000 0.23563 - 7 0.00000 -0.41159 0.00000 0.23563 0.00000 0.00000 - 8 -0.70436 0.00000 0.66377 0.00000 0.23565 0.00000 - 9 0.00000 -0.55259 0.00000 0.00000 0.00000 0.23563 + 1 0.00000 -0.05186 0.00000 -0.23563 0.00000 0.00000 + 2 0.00000 0.00000 -0.08368 0.00000 0.23562 0.00000 + 3 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23563 + 4 0.00000 0.41160 0.00000 -0.23562 0.00000 0.00000 + 5 0.70436 0.00000 0.66374 0.00000 0.23572 0.00000 + 6 0.00000 -0.55259 0.00000 -0.00002 0.00000 -0.23563 + 7 0.00000 0.41160 0.00000 -0.23562 0.00000 0.00000 + 8 -0.70436 0.00000 0.66374 0.00000 0.23572 0.00000 + 9 0.00000 0.55259 0.00000 0.00002 0.00000 -0.23563 7 8 9 @@ -3231,9 +3232,9 @@ Iterative solution of linear equations 1 -1.627 || 0.000 0.000 0.000 2 -1.289 || 1.246 0.000 0.000 3 -0.291 || 0.000 2.009 0.000 - 4 -0.002 || 0.000 0.000 0.000 - 5 -0.002 || 0.000 0.000 0.000 - 6 0.002 || 0.000 0.000 0.000 + 4 -0.007 || 0.000 0.000 0.000 + 5 -0.006 || 0.000 0.000 0.000 + 6 -0.005 || 0.000 0.000 0.000 7 2170.047 || 0.000 0.000 0.414 8 4140.004 || 0.000 0.000 1.024 9 4391.069 || -0.842 0.000 0.000 @@ -3250,9 +3251,9 @@ Iterative solution of linear equations 1 -1.627 || 0.000000 0.000 0.000 0.000 2 -1.289 || 0.067284 1.552 65.592 18.583 3 -0.291 || 0.174990 4.037 170.589 48.329 - 4 -0.002 || 0.000000 0.000 0.000 0.000 - 5 -0.002 || 0.000000 0.000 0.000 0.000 - 6 0.002 || 0.000000 0.000 0.000 0.000 + 4 -0.007 || 0.000000 0.000 0.000 0.000 + 5 -0.006 || 0.000000 0.000 0.000 0.000 + 6 -0.005 || 0.000000 0.000 0.000 0.000 7 2170.047 || 0.007424 0.171 7.237 2.050 8 4140.004 || 0.045428 1.048 44.286 12.547 9 4391.069 || 0.030744 0.709 29.971 8.491 @@ -3265,12 +3266,12 @@ Iterative solution of linear equations Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:1.3253E-32 + Projected Nuclear Hessian trans-rot subspace norm:6.1630D-33 (should be close to zero!) From the projected analysis -The Zero-Point Energy (Kcal/mol) = 15.30260110 +The Zero-Point Energy (Kcal/mol) = 15.30260119 center of mass -------------- @@ -3279,8 +3280,8 @@ The Zero-Point Energy (Kcal/mol) = 15.30260110 moments of inertia (a.u.) ------------------ 2.584114546865 0.000000000000 0.000000000000 - 0.000000000000 6.720713727726 0.000000000000 - 0.000000000000 0.000000000000 4.136599180861 + 0.000000000000 6.720713727728 0.000000000000 + 0.000000000000 0.000000000000 4.136599180862 Rotational Constants -------------------- @@ -3290,6 +3291,7 @@ The Zero-Point Energy (Kcal/mol) = 15.30260110 Temperature = 298.15K + frequency scaling parameter = 1.0000 Zero-Point correction to Energy = 15.291 kcal/mol ( 0.024367 au) Thermal correction to Energy = 17.068 kcal/mol ( 0.027199 au) @@ -3316,15 +3318,15 @@ The Zero-Point Energy (Kcal/mol) = 15.30260110 P.Frequency 0.00 0.00 0.00 0.00 0.00 0.00 - 1 0.05089 0.00569 0.00000 0.00000 0.00000 0.23578 - 2 0.00000 0.00000 0.00000 0.00000 0.25004 0.00000 - 3 -0.02619 0.23417 0.00000 0.00000 0.00000 0.00000 - 4 -0.40970 -0.04583 0.00000 0.00000 0.00000 0.23447 - 5 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000 - 6 0.52298 0.29560 0.00000 0.00000 0.00000 0.00156 - 7 -0.40970 -0.04583 0.00000 0.00000 0.00000 0.23447 + 1 0.00000 0.00000 0.00000 -0.00569 -0.23578 0.05089 + 2 0.25004 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 0.00000 0.00000 0.00000 -0.23417 0.00000 -0.02619 + 4 0.00000 0.00000 0.00000 0.04583 -0.23447 -0.40970 + 5 0.00000 0.99611 0.00000 0.00000 0.00000 0.00000 + 6 0.00000 0.00000 0.00000 -0.29560 -0.00156 0.52298 + 7 0.00000 0.00000 0.00000 0.04583 -0.23447 -0.40970 8 0.00000 0.00000 0.99611 0.00000 0.00000 0.00000 - 9 -0.57536 0.17275 0.00000 0.00000 0.00000 -0.00155 + 9 0.00000 0.00000 0.00000 -0.17275 0.00155 -0.57536 7 8 9 @@ -3346,12 +3348,12 @@ The Zero-Point Energy (Kcal/mol) = 15.30260110 Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 0.000 || 1.238 0.000 0.000 - 2 0.000 || -0.138 0.000 0.000 + 1 0.000 || 0.000 -0.672 0.000 + 2 0.000 || 0.000 1.339 0.000 3 0.000 || 0.000 1.339 0.000 - 4 0.000 || 0.000 1.339 0.000 - 5 0.000 || 0.000 -0.672 0.000 - 6 0.000 || -0.004 0.000 0.000 + 4 0.000 || -0.138 0.000 0.000 + 5 0.000 || 0.004 0.000 0.000 + 6 0.000 || 1.238 0.000 0.000 7 2170.047 || 0.000 0.000 0.414 8 4140.004 || 0.000 0.000 1.024 9 4391.069 || -0.842 0.000 0.000 @@ -3365,12 +3367,12 @@ The Zero-Point Energy (Kcal/mol) = 15.30260110 Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 0.000 || 0.066452 1.533 64.781 18.353 - 2 0.000 || 0.000831 0.019 0.810 0.230 + 1 0.000 || 0.019584 0.452 19.091 5.409 + 2 0.000 || 0.077703 1.793 75.749 21.460 3 0.000 || 0.077703 1.793 75.749 21.460 - 4 0.000 || 0.077703 1.793 75.749 21.460 - 5 0.000 || 0.019584 0.452 19.091 5.409 - 6 0.000 || 0.000001 0.000 0.001 0.000 + 4 0.000 || 0.000831 0.019 0.810 0.230 + 5 0.000 || 0.000001 0.000 0.001 0.000 + 6 0.000 || 0.066452 1.533 64.781 18.353 7 2170.047 || 0.007424 0.171 7.237 2.050 8 4140.004 || 0.045428 1.048 44.286 12.547 9 4391.069 || 0.030744 0.709 29.971 8.491 @@ -3380,7 +3382,7 @@ The Zero-Point Energy (Kcal/mol) = 15.30260110 vib:animation F - Task times cpu: 0.4s wall: 0.5s + Task times cpu: 0.1s wall: 0.1s NWChem Input Module @@ -3409,9 +3411,9 @@ The Zero-Point Energy (Kcal/mol) = 15.30260110 ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - O 1 0.0000000E+00 0.0000000E+00 2.8432369E-01 1.5994910E+01 - H 2 -1.4325644E+00 0.0000000E+00 -9.1716871E-01 1.0078250E+00 - H 3 1.4325644E+00 0.0000000E+00 -9.1716871E-01 1.0078250E+00 + O 1 0.0000000D+00 0.0000000D+00 2.8432369D-01 1.5994910D+01 + H 2 -1.4325644D+00 0.0000000D+00 -9.1716871D-01 1.0078250D+00 + H 3 1.4325644D+00 0.0000000D+00 -9.1716871D-01 1.0078250D+00 -------------------------------------------------------------------------- @@ -3424,15 +3426,15 @@ The Zero-Point Energy (Kcal/mol) = 15.30260110 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- - 1 5.02629E+01 - 2 -4.92737E-16-3.57627E-07 - 3 5.10678E-14-4.16617E-15 3.96939E+01 - 4 -1.00119E+02-5.00581E-15-5.38763E+01 4.35504E+02 - 5 -2.99372E-16 7.11951E-07 1.01259E-14-1.00236E-14-5.14758E-05 - 6 -8.39698E+01 9.69497E-15-7.90664E+01 2.74576E+02 7.68820E-15 2.97773E+02 - 7 -1.00119E+02-1.29239E-16 5.38763E+01-3.66495E+01-4.41520E-15 5.99434E+01 4.35504E+02 - 8 2.26234E-15 7.11950E-07 6.12728E-15 8.39421E-16 4.86396E-05-6.23667E-15-9.85216E-15-5.14758E-05 - 9 8.39698E+01 6.90226E-15-7.90664E+01-5.99434E+01-5.05697E-14 1.72120E+01-2.74576E+02 2.04042E-14 2.97773E+02 + 1 5.02629D+01 + 2 -1.97223D-16-3.58723D-07 + 3 9.59055D-15 5.94164D-15 3.96939D+01 + 4 -1.00119D+02 1.91097D-15-5.38763D+01 4.35504D+02 + 5 -2.87495D-15 7.11926D-07-5.40978D-15 1.28795D-15-5.14757D-05 + 6 -8.39698D+01-1.17871D-14-7.90664D+01 2.74576D+02-1.80318D-15 2.97773D+02 + 7 -1.00119D+02-1.78150D-15 5.38763D+01-3.66495D+01 1.29148D-14 5.99434D+01 4.35504D+02 + 8 3.66065D-15 7.11926D-07-5.08378D-15-2.85248D-15 4.86396D-05 4.36043D-15-1.17308D-14-5.14757D-05 + 9 8.39698D+01-1.18832D-14-7.90664D+01-5.99434D+01-3.11431D-15 1.72120D+01-2.74576D+02 5.04549D-14 2.97773D+02 @@ -3443,17 +3445,17 @@ The Zero-Point Energy (Kcal/mol) = 15.30260110 1 2 3 4 5 6 - Frequency -1.63 -1.29 -0.29 0.00 0.00 0.00 + Frequency -1.63 -1.29 -0.29 -0.01 -0.01 -0.01 - 1 0.00000 0.05187 0.00000 0.23563 0.00000 0.00000 - 2 0.00000 0.00000 -0.08365 0.00000 0.23563 0.00000 - 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.23563 - 4 0.00000 -0.41159 0.00000 0.23563 0.00000 0.00000 - 5 0.70436 0.00000 0.66377 0.00000 0.23565 0.00000 - 6 0.00000 0.55259 0.00000 0.00000 0.00000 0.23563 - 7 0.00000 -0.41159 0.00000 0.23563 0.00000 0.00000 - 8 -0.70436 0.00000 0.66377 0.00000 0.23565 0.00000 - 9 0.00000 -0.55259 0.00000 0.00000 0.00000 0.23563 + 1 0.00000 -0.05186 0.00000 -0.23563 0.00000 0.00000 + 2 0.00000 0.00000 -0.08368 0.00000 0.23562 0.00000 + 3 0.00000 0.00000 0.00000 0.00000 0.00000 -0.23563 + 4 0.00000 0.41160 0.00000 -0.23562 0.00000 0.00000 + 5 0.70436 0.00000 0.66374 0.00000 0.23572 0.00000 + 6 0.00000 -0.55259 0.00000 -0.00002 0.00000 -0.23563 + 7 0.00000 0.41160 0.00000 -0.23562 0.00000 0.00000 + 8 -0.70436 0.00000 0.66374 0.00000 0.23572 0.00000 + 9 0.00000 0.55259 0.00000 0.00002 0.00000 -0.23563 7 8 9 @@ -3478,9 +3480,9 @@ The Zero-Point Energy (Kcal/mol) = 15.30260110 1 -1.627 || 0.000 0.000 0.000 2 -1.289 || 1.246 0.000 0.000 3 -0.291 || 0.000 2.009 0.000 - 4 -0.002 || 0.000 0.000 0.000 - 5 -0.002 || 0.000 0.000 0.000 - 6 0.002 || 0.000 0.000 0.000 + 4 -0.007 || 0.000 0.000 0.000 + 5 -0.006 || 0.000 0.000 0.000 + 6 -0.005 || 0.000 0.000 0.000 7 2170.047 || 0.000 0.000 0.414 8 4140.004 || 0.000 0.000 1.024 9 4391.069 || -0.842 0.000 0.000 @@ -3497,9 +3499,9 @@ The Zero-Point Energy (Kcal/mol) = 15.30260110 1 -1.627 || 0.000000 0.000 0.000 0.000 2 -1.289 || 0.067284 1.552 65.592 18.583 3 -0.291 || 0.174990 4.037 170.589 48.329 - 4 -0.002 || 0.000000 0.000 0.000 0.000 - 5 -0.002 || 0.000000 0.000 0.000 0.000 - 6 0.002 || 0.000000 0.000 0.000 0.000 + 4 -0.007 || 0.000000 0.000 0.000 0.000 + 5 -0.006 || 0.000000 0.000 0.000 0.000 + 6 -0.005 || 0.000000 0.000 0.000 0.000 7 2170.047 || 0.007424 0.171 7.237 2.050 8 4140.004 || 0.045428 1.048 44.286 12.547 9 4391.069 || 0.030744 0.709 29.971 8.491 @@ -3512,12 +3514,12 @@ The Zero-Point Energy (Kcal/mol) = 15.30260110 Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:1.3253E-32 + Projected Nuclear Hessian trans-rot subspace norm:6.1630D-33 (should be close to zero!) From the projected analysis -The Zero-Point Energy (Kcal/mol) = 15.30260110 +The Zero-Point Energy (Kcal/mol) = 15.30260119 center of mass -------------- @@ -3526,8 +3528,8 @@ The Zero-Point Energy (Kcal/mol) = 15.30260110 moments of inertia (a.u.) ------------------ 2.584114546865 0.000000000000 0.000000000000 - 0.000000000000 6.720713727726 0.000000000000 - 0.000000000000 0.000000000000 4.136599180861 + 0.000000000000 6.720713727728 0.000000000000 + 0.000000000000 0.000000000000 4.136599180862 Rotational Constants -------------------- @@ -3537,6 +3539,7 @@ The Zero-Point Energy (Kcal/mol) = 15.30260110 Temperature = 298.15K + frequency scaling parameter = 1.0000 Zero-Point correction to Energy = 15.291 kcal/mol ( 0.024367 au) Thermal correction to Energy = 17.068 kcal/mol ( 0.027199 au) @@ -3554,6 +3557,7 @@ The Zero-Point Energy (Kcal/mol) = 15.30260110 Temperature = 300.00K + frequency scaling parameter = 1.0000 Zero-Point correction to Energy = 15.291 kcal/mol ( 0.024367 au) Thermal correction to Energy = 17.079 kcal/mol ( 0.027216 au) @@ -3571,6 +3575,7 @@ The Zero-Point Energy (Kcal/mol) = 15.30260110 Temperature = 350.00K + frequency scaling parameter = 1.0000 Zero-Point correction to Energy = 15.291 kcal/mol ( 0.024367 au) Thermal correction to Energy = 17.377 kcal/mol ( 0.027692 au) @@ -3588,6 +3593,7 @@ The Zero-Point Energy (Kcal/mol) = 15.30260110 Temperature = 400.00K + frequency scaling parameter = 1.0000 Zero-Point correction to Energy = 15.291 kcal/mol ( 0.024367 au) Thermal correction to Energy = 17.677 kcal/mol ( 0.028170 au) @@ -3614,15 +3620,15 @@ The Zero-Point Energy (Kcal/mol) = 15.30260110 P.Frequency 0.00 0.00 0.00 0.00 0.00 0.00 - 1 0.05089 0.00569 0.00000 0.00000 0.00000 0.23578 - 2 0.00000 0.00000 0.00000 0.00000 0.25004 0.00000 - 3 -0.02619 0.23417 0.00000 0.00000 0.00000 0.00000 - 4 -0.40970 -0.04583 0.00000 0.00000 0.00000 0.23447 - 5 0.00000 0.00000 0.00000 0.99611 0.00000 0.00000 - 6 0.52298 0.29560 0.00000 0.00000 0.00000 0.00156 - 7 -0.40970 -0.04583 0.00000 0.00000 0.00000 0.23447 + 1 0.00000 0.00000 0.00000 -0.00569 -0.23578 0.05089 + 2 0.25004 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 0.00000 0.00000 0.00000 -0.23417 0.00000 -0.02619 + 4 0.00000 0.00000 0.00000 0.04583 -0.23447 -0.40970 + 5 0.00000 0.99611 0.00000 0.00000 0.00000 0.00000 + 6 0.00000 0.00000 0.00000 -0.29560 -0.00156 0.52298 + 7 0.00000 0.00000 0.00000 0.04583 -0.23447 -0.40970 8 0.00000 0.00000 0.99611 0.00000 0.00000 0.00000 - 9 -0.57536 0.17275 0.00000 0.00000 0.00000 -0.00155 + 9 0.00000 0.00000 0.00000 -0.17275 0.00155 -0.57536 7 8 9 @@ -3644,12 +3650,12 @@ The Zero-Point Energy (Kcal/mol) = 15.30260110 Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 0.000 || 1.238 0.000 0.000 - 2 0.000 || -0.138 0.000 0.000 + 1 0.000 || 0.000 -0.672 0.000 + 2 0.000 || 0.000 1.339 0.000 3 0.000 || 0.000 1.339 0.000 - 4 0.000 || 0.000 1.339 0.000 - 5 0.000 || 0.000 -0.672 0.000 - 6 0.000 || -0.004 0.000 0.000 + 4 0.000 || -0.138 0.000 0.000 + 5 0.000 || 0.004 0.000 0.000 + 6 0.000 || 1.238 0.000 0.000 7 2170.047 || 0.000 0.000 0.414 8 4140.004 || 0.000 0.000 1.024 9 4391.069 || -0.842 0.000 0.000 @@ -3663,12 +3669,12 @@ The Zero-Point Energy (Kcal/mol) = 15.30260110 Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 0.000 || 0.066452 1.533 64.781 18.353 - 2 0.000 || 0.000831 0.019 0.810 0.230 + 1 0.000 || 0.019584 0.452 19.091 5.409 + 2 0.000 || 0.077703 1.793 75.749 21.460 3 0.000 || 0.077703 1.793 75.749 21.460 - 4 0.000 || 0.077703 1.793 75.749 21.460 - 5 0.000 || 0.019584 0.452 19.091 5.409 - 6 0.000 || 0.000001 0.000 0.001 0.000 + 4 0.000 || 0.000831 0.019 0.810 0.230 + 5 0.000 || 0.000001 0.000 0.001 0.000 + 6 0.000 || 0.066452 1.533 64.781 18.353 7 2170.047 || 0.007424 0.171 7.237 2.050 8 4140.004 || 0.045428 1.048 44.286 12.547 9 4391.069 || 0.030744 0.709 29.971 8.491 @@ -3704,8 +3710,7 @@ The Zero-Point Energy (Kcal/mol) = 15.30260110 the string:H has the user substring of H the string:O has the user substring of O - bas_do_tags_match:debug: no match for tags and < - O > + bas_do_tags_match:debug: no match for tags and bas_do_tags_match:debug: tag H matched this tag H bas_do_tags_match:debug: tag H matched this tag H @@ -3713,9 +3718,9 @@ bas_do_tags_match:debug: tag H matched this tag H ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - O 1 0.0000000E+00 0.0000000E+00 2.8432369E-01 1.5994910E+01 - H 2 -1.4325644E+00 0.0000000E+00 -9.1716871E-01 2.0141018E+00 - H 3 1.4325644E+00 0.0000000E+00 -9.1716871E-01 2.0141018E+00 + O 1 0.0000000D+00 0.0000000D+00 2.8432369D-01 1.5994910D+01 + H 2 -1.4325644D+00 0.0000000D+00 -9.1716871D-01 2.0141018D+00 + H 3 1.4325644D+00 0.0000000D+00 -9.1716871D-01 2.0141018D+00 -------------------------------------------------------------------------- @@ -3728,15 +3733,15 @@ bas_do_tags_match:debug: tag H matched this tag H 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- - 1 5.02629E+01 - 2 -4.92737E-16-3.57627E-07 - 3 5.10678E-14-4.16617E-15 3.96939E+01 - 4 -7.08219E+01-3.54101E-15-3.81109E+01 2.17919E+02 - 5 -2.11769E-16 5.03618E-07 7.16281E-15-5.01566E-15-2.57577E-05 - 6 -5.93984E+01 6.85801E-15-5.59299E+01 1.37394E+02 3.84705E-15 1.49001E+02 - 7 -7.08219E+01-9.14212E-17 3.81109E+01-1.83388E+01-2.20930E-15 2.99947E+01 2.17919E+02 - 8 1.60033E-15 5.03618E-07 4.33431E-15 4.20033E-16 2.43385E-05-3.12073E-15-4.92986E-15-2.57577E-05 - 9 5.93984E+01 4.88251E-15-5.59299E+01-2.99947E+01-2.53043E-14 8.61259E+00-1.37394E+02 1.02099E-14 1.49001E+02 + 1 5.02629D+01 + 2 -1.97223D-16-3.58723D-07 + 3 9.59055D-15 5.94164D-15 3.96939D+01 + 4 -7.08219D+01 1.35178D-15-3.81109D+01 2.17919D+02 + 5 -2.03368D-15 5.03601D-07-3.82677D-15 6.44472D-16-2.57577D-05 + 6 -5.93984D+01-8.33793D-15-5.59299D+01 1.37394D+02-9.02283D-16 1.49001D+02 + 7 -7.08219D+01-1.26020D-15 3.81109D+01-1.83388D+01 6.46235D-15 2.99947D+01 2.17919D+02 + 8 2.58947D-15 5.03601D-07-3.59615D-15-1.42734D-15 2.43385D-05 2.18189D-15-5.86993D-15-2.57577D-05 + 9 5.93984D+01-8.40595D-15-5.59299D+01-2.99947D+01-1.55835D-15 8.61259D+00-1.37394D+02 2.52468D-14 1.49001D+02 @@ -3747,17 +3752,17 @@ bas_do_tags_match:debug: tag H matched this tag H 1 2 3 4 5 6 - Frequency -1.15 -0.93 -0.22 0.00 0.00 0.00 + Frequency -1.15 -0.93 -0.22 -0.01 -0.01 0.00 - 1 0.00000 0.06727 0.00000 0.22348 0.00000 0.00001 - 2 0.00000 0.00000 -0.11216 0.00000 0.22347 0.00000 - 3 0.00000 0.00000 0.00000 -0.00001 0.00000 0.22348 - 4 0.00000 -0.26710 0.00000 0.22348 0.00000 0.00001 - 5 0.49825 0.00000 0.44531 0.00000 0.22350 0.00000 - 6 0.00000 0.39867 0.00000 -0.00001 0.00000 0.22348 - 7 0.00000 -0.26710 0.00000 0.22348 0.00000 0.00001 - 8 -0.49825 0.00000 0.44531 0.00000 0.22350 0.00000 - 9 0.00000 -0.39867 0.00000 -0.00001 0.00000 0.22348 + 1 0.00000 0.06726 0.00000 0.22348 0.00000 -0.00001 + 2 0.00000 0.00000 -0.11222 0.00000 0.22344 0.00000 + 3 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.22348 + 4 0.00000 -0.26711 0.00000 0.22347 0.00000 -0.00001 + 5 0.49825 0.00000 0.44525 0.00000 0.22361 0.00000 + 6 0.00000 0.39867 0.00000 0.00001 0.00000 -0.22348 + 7 0.00000 -0.26711 0.00000 0.22347 0.00000 -0.00001 + 8 -0.49825 0.00000 0.44525 0.00000 0.22361 0.00000 + 9 0.00000 -0.39867 0.00000 -0.00002 0.00000 -0.22348 7 8 9 @@ -3780,11 +3785,11 @@ bas_do_tags_match:debug: tag H matched this tag H Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -1.151 || 0.000 0.000 0.000 - 2 -0.930 || -0.899 0.000 0.000 + 2 -0.930 || 0.899 0.000 0.000 3 -0.217 || 0.000 1.499 0.000 - 4 -0.002 || 0.000 0.000 0.000 - 5 -0.002 || 0.000 0.000 0.000 - 6 0.002 || 0.000 0.000 0.000 + 4 -0.007 || 0.000 0.000 0.000 + 5 -0.005 || 0.000 0.000 0.000 + 6 -0.005 || 0.000 0.000 0.000 7 1584.829 || 0.000 0.000 0.317 8 2990.840 || 0.000 0.000 0.717 9 3211.188 || -0.570 0.000 0.000 @@ -3801,9 +3806,9 @@ bas_do_tags_match:debug: tag H matched this tag H 1 -1.151 || 0.000000 0.000 0.000 0.000 2 -0.930 || 0.035021 0.808 34.140 18.209 3 -0.217 || 0.097347 2.246 94.898 50.616 - 4 -0.002 || 0.000000 0.000 0.000 0.000 - 5 -0.002 || 0.000000 0.000 0.000 0.000 - 6 0.002 || 0.000000 0.000 0.000 0.000 + 4 -0.007 || 0.000000 0.000 0.000 0.000 + 5 -0.005 || 0.000000 0.000 0.000 0.000 + 6 -0.005 || 0.000000 0.000 0.000 0.000 7 1584.829 || 0.004352 0.100 4.242 2.263 8 2990.840 || 0.022313 0.515 21.751 11.601 9 3211.188 || 0.014061 0.324 13.707 7.311 @@ -3818,16 +3823,15 @@ bas_do_tags_match:debug: tag H matched this tag H --- via the Eckart algorithm --- the string:H has the user substring of H the string:O has the user substring of O - bas_do_tags_match:debug: no match for tags and < - O > + bas_do_tags_match:debug: no match for tags and bas_do_tags_match:debug: tag H matched this tag H bas_do_tags_match:debug: tag H matched this tag H - Projected Nuclear Hessian trans-rot subspace norm:1.3253E-32 + Projected Nuclear Hessian trans-rot subspace norm:6.1630D-33 (should be close to zero!) From the projected analysis -The Zero-Point Energy (Kcal/mol) = 11.13520755 +The Zero-Point Energy (Kcal/mol) = 11.13520760 center of mass -------------- @@ -3836,8 +3840,8 @@ The Zero-Point Energy (Kcal/mol) = 11.13520755 moments of inertia (a.u.) ------------------ 2.584114546865 0.000000000000 0.000000000000 - 0.000000000000 6.720713727726 0.000000000000 - 0.000000000000 0.000000000000 4.136599180861 + 0.000000000000 6.720713727728 0.000000000000 + 0.000000000000 0.000000000000 4.136599180862 Rotational Constants -------------------- @@ -3847,6 +3851,7 @@ The Zero-Point Energy (Kcal/mol) = 11.13520755 Temperature = 298.15K + frequency scaling parameter = 1.0000 Zero-Point correction to Energy = 11.127 kcal/mol ( 0.017731 au) Thermal correction to Energy = 12.905 kcal/mol ( 0.020566 au) @@ -3873,15 +3878,15 @@ The Zero-Point Energy (Kcal/mol) = 11.13520755 P.Frequency 0.00 0.00 0.00 0.00 0.00 0.00 - 1 0.06690 0.01311 0.22320 0.00000 0.00000 0.00000 - 2 0.00000 0.00000 0.00000 0.00000 0.00000 0.25004 - 3 -0.04295 0.21931 -0.00001 0.00000 0.00000 0.00000 - 4 -0.26123 -0.05115 0.22456 0.00000 0.00000 0.00000 - 5 0.00000 0.00000 0.00000 0.00000 0.70463 0.00000 - 6 0.34829 0.29593 -0.00163 0.00000 0.00000 0.00000 - 7 -0.26123 -0.05115 0.22456 0.00000 0.00000 0.00000 - 8 0.00000 0.00000 0.00000 0.70463 0.00000 0.00000 - 9 -0.43419 0.14269 0.00161 0.00000 0.00000 0.00000 + 1 0.00000 0.00000 0.00000 -0.01311 0.06690 0.22320 + 2 0.25004 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 0.00000 0.00000 0.00000 -0.21931 -0.04295 -0.00001 + 4 0.00000 0.00000 0.00000 0.05115 -0.26123 0.22456 + 5 0.00000 0.70463 0.00000 0.00000 0.00000 0.00000 + 6 0.00000 0.00000 0.00000 -0.29593 0.34829 -0.00163 + 7 0.00000 0.00000 0.00000 0.05115 -0.26123 0.22456 + 8 0.00000 0.00000 0.70463 0.00000 0.00000 0.00000 + 9 0.00000 0.00000 0.00000 -0.14269 -0.43419 0.00161 7 8 9 @@ -3903,12 +3908,12 @@ The Zero-Point Energy (Kcal/mol) = 11.13520755 Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 0.000 || 0.882 0.000 0.000 - 2 0.000 || -0.173 0.000 0.000 - 3 0.000 || 0.004 0.000 0.000 - 4 0.000 || 0.000 0.947 0.000 - 5 0.000 || 0.000 0.947 0.000 - 6 0.000 || 0.000 -0.672 0.000 + 1 0.000 || 0.000 -0.672 0.000 + 2 0.000 || 0.000 0.947 0.000 + 3 0.000 || 0.000 0.947 0.000 + 4 0.000 || -0.173 0.000 0.000 + 5 0.000 || 0.882 0.000 0.000 + 6 0.000 || 0.004 0.000 0.000 7 1584.829 || 0.000 0.000 0.317 8 2990.840 || 0.000 0.000 0.717 9 3211.189 || -0.570 0.000 0.000 @@ -3922,12 +3927,12 @@ The Zero-Point Energy (Kcal/mol) = 11.13520755 Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 0.000 || 0.033727 0.778 32.879 17.536 - 2 0.000 || 0.001293 0.030 1.261 0.673 - 3 0.000 || 0.000001 0.000 0.001 0.000 - 4 0.000 || 0.038881 0.897 37.904 20.216 - 5 0.000 || 0.038881 0.897 37.904 20.216 - 6 0.000 || 0.019584 0.452 19.091 10.183 + 1 0.000 || 0.019584 0.452 19.091 10.183 + 2 0.000 || 0.038881 0.897 37.904 20.216 + 3 0.000 || 0.038881 0.897 37.904 20.216 + 4 0.000 || 0.001293 0.030 1.261 0.673 + 5 0.000 || 0.033727 0.778 32.879 17.536 + 6 0.000 || 0.000001 0.000 0.001 0.000 7 1584.829 || 0.004352 0.100 4.242 2.263 8 2990.840 || 0.022313 0.515 21.751 11.601 9 3211.189 || 0.014061 0.324 13.707 7.311 @@ -3967,9 +3972,9 @@ The Zero-Point Energy (Kcal/mol) = 11.13520755 ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - O 1 0.0000000E+00 0.0000000E+00 2.8432369E-01 1.5994910E+01 - H 2 -1.4325644E+00 0.0000000E+00 -9.1716871E-01 2.0141018E+00 - H 3 1.4325644E+00 0.0000000E+00 -9.1716871E-01 1.0078250E+00 + O 1 0.0000000D+00 0.0000000D+00 2.8432369D-01 1.5994910D+01 + H 2 -1.4325644D+00 0.0000000D+00 -9.1716871D-01 2.0141018D+00 + H 3 1.4325644D+00 0.0000000D+00 -9.1716871D-01 1.0078250D+00 -------------------------------------------------------------------------- @@ -3982,15 +3987,15 @@ The Zero-Point Energy (Kcal/mol) = 11.13520755 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- - 1 5.02629E+01 - 2 -4.92737E-16-3.57627E-07 - 3 5.10678E-14-4.16617E-15 3.96939E+01 - 4 -7.08219E+01-3.54101E-15-3.81109E+01 2.17919E+02 - 5 -2.11769E-16 5.03618E-07 7.16281E-15-5.01566E-15-2.57577E-05 - 6 -5.93984E+01 6.85801E-15-5.59299E+01 1.37394E+02 3.84705E-15 1.49001E+02 - 7 -1.00119E+02-1.29239E-16 5.38763E+01-2.59251E+01-3.12322E-15 4.24026E+01 4.35504E+02 - 8 2.26234E-15 7.11950E-07 6.12728E-15 5.93789E-16 3.44066E-05-4.41169E-15-9.85216E-15-5.14758E-05 - 9 8.39698E+01 6.90226E-15-7.90664E+01-4.24026E+01-3.57719E-14 1.21754E+01-2.74576E+02 2.04042E-14 2.97773E+02 + 1 5.02629D+01 + 2 -1.97223D-16-3.58723D-07 + 3 9.59055D-15 5.94164D-15 3.96939D+01 + 4 -7.08219D+01 1.35178D-15-3.81109D+01 2.17919D+02 + 5 -2.03368D-15 5.03601D-07-3.82677D-15 6.44472D-16-2.57577D-05 + 6 -5.93984D+01-8.33793D-15-5.59299D+01 1.37394D+02-9.02283D-16 1.49001D+02 + 7 -1.00119D+02-1.78150D-15 5.38763D+01-2.59251D+01 9.13563D-15 4.24026D+01 4.35504D+02 + 8 3.66065D-15 7.11926D-07-5.08378D-15-2.01779D-15 3.44066D-05 3.08448D-15-1.17308D-14-5.14757D-05 + 9 8.39698D+01-1.18832D-14-7.90664D+01-4.24026D+01-2.20299D-15 1.21754D+01-2.74576D+02 5.04549D-14 2.97773D+02 @@ -4001,31 +4006,31 @@ The Zero-Point Energy (Kcal/mol) = 11.13520755 1 2 3 4 5 6 - Frequency -1.41 -1.07 -0.24 0.00 0.00 0.00 + Frequency -1.41 -1.07 -0.24 -0.01 -0.01 -0.01 - 1 0.00000 0.06111 0.00000 0.22931 0.00000 0.00003 - 2 -0.00099 0.00000 -0.09968 0.00000 0.22931 0.00000 - 3 0.00000 -0.02426 0.00000 -0.00003 0.00000 0.22931 - 4 0.00000 -0.32345 0.00000 0.22931 0.00000 0.00003 - 5 -0.40164 0.00000 0.53159 0.00000 0.22933 0.00000 - 6 0.00000 0.43425 0.00000 -0.00003 0.00000 0.22931 - 7 0.00000 -0.32345 0.00000 0.22931 0.00000 0.00003 - 8 0.81843 0.00000 0.51943 0.00000 0.22933 0.00000 - 9 0.00000 -0.48278 0.00000 -0.00004 0.00000 0.22931 + 1 0.00000 0.06110 0.00000 -0.22932 0.00000 -0.00003 + 2 -0.00099 0.00000 -0.09972 0.00000 0.22929 0.00000 + 3 0.00000 -0.02426 0.00000 0.00003 0.00000 -0.22931 + 4 0.00000 -0.32346 0.00000 -0.22930 0.00000 -0.00003 + 5 -0.40164 0.00000 0.53155 0.00000 0.22943 0.00000 + 6 0.00000 0.43425 0.00000 0.00002 0.00000 -0.22932 + 7 0.00000 -0.32346 0.00000 -0.22930 0.00000 -0.00003 + 8 0.81843 0.00000 0.51939 0.00000 0.22942 0.00000 + 9 0.00000 -0.48278 0.00000 0.00005 0.00000 -0.22931 7 8 9 Frequency 1900.87 3090.22 4276.29 - 1 0.00055 -0.05893 -0.05222 + 1 0.00055 0.05893 -0.05222 2 0.00000 0.00000 0.00000 - 3 -0.07385 -0.05381 0.03156 - 4 -0.25743 0.52117 0.03760 + 3 -0.07385 0.05381 0.03156 + 4 -0.25743 -0.52117 0.03760 5 0.00000 0.00000 0.00000 - 6 0.29142 0.40994 0.04859 - 7 0.50572 -0.10621 0.75366 + 6 0.29142 -0.40994 0.04859 + 7 0.50572 0.10621 0.75366 8 0.00000 0.00000 0.00000 - 9 0.58972 0.03481 -0.59800 + 9 0.58972 -0.03481 -0.59800 @@ -4036,11 +4041,11 @@ The Zero-Point Energy (Kcal/mol) = 11.13520755 1 -1.411 || 0.000 0.563 0.000 2 -1.069 || 1.034 0.000 0.000 3 -0.243 || 0.000 1.681 0.000 - 4 -0.002 || 0.000 0.000 0.000 - 5 -0.002 || 0.000 0.000 0.000 - 6 0.002 || 0.000 0.000 0.000 + 4 -0.007 || 0.000 0.000 0.000 + 5 -0.005 || 0.000 0.000 0.000 + 6 -0.005 || 0.000 0.000 0.000 7 1900.870 || 0.336 0.000 0.369 - 8 3090.218 || -0.360 0.000 -0.584 + 8 3090.218 || 0.360 0.000 0.584 9 4276.287 || -0.621 0.000 0.663 ---------------------------------------------------------------------------- @@ -4054,10 +4059,10 @@ The Zero-Point Energy (Kcal/mol) = 11.13520755 ------ ---------- || -------------- ----------------- ---------- ----------- 1 -1.411 || 0.013734 0.317 13.388 4.954 2 -1.069 || 0.046324 1.069 45.159 16.711 - 3 -0.243 || 0.122435 2.825 119.355 44.168 - 4 -0.002 || 0.000000 0.000 0.000 0.000 - 5 -0.002 || 0.000000 0.000 0.000 0.000 - 6 0.002 || 0.000000 0.000 0.000 0.000 + 3 -0.243 || 0.122435 2.825 119.356 44.168 + 4 -0.007 || 0.000000 0.000 0.000 0.000 + 5 -0.005 || 0.000000 0.000 0.000 0.000 + 6 -0.005 || 0.000000 0.000 0.000 0.000 7 1900.870 || 0.010807 0.249 10.536 3.899 8 3090.218 || 0.020391 0.470 19.878 7.356 9 4276.287 || 0.035792 0.826 34.892 12.912 @@ -4070,12 +4075,12 @@ The Zero-Point Energy (Kcal/mol) = 11.13520755 Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:1.3253E-32 + Projected Nuclear Hessian trans-rot subspace norm:6.1630D-33 (should be close to zero!) From the projected analysis -The Zero-Point Energy (Kcal/mol) = 13.25234587 +The Zero-Point Energy (Kcal/mol) = 13.25234592 center of mass -------------- @@ -4084,8 +4089,8 @@ The Zero-Point Energy (Kcal/mol) = 13.25234587 moments of inertia (a.u.) ------------------ 2.584114546865 0.000000000000 0.000000000000 - 0.000000000000 6.720713727726 0.000000000000 - 0.000000000000 0.000000000000 4.136599180861 + 0.000000000000 6.720713727728 0.000000000000 + 0.000000000000 0.000000000000 4.136599180862 Rotational Constants -------------------- @@ -4095,6 +4100,7 @@ The Zero-Point Energy (Kcal/mol) = 13.25234587 Temperature = 298.15K + frequency scaling parameter = 1.0000 Zero-Point correction to Energy = 13.242 kcal/mol ( 0.021103 au) Thermal correction to Energy = 15.019 kcal/mol ( 0.023935 au) @@ -4121,29 +4127,29 @@ The Zero-Point Energy (Kcal/mol) = 13.25234587 P.Frequency 0.00 0.00 0.00 0.00 0.00 0.00 - 1 0.06044 -0.01470 0.00000 0.00000 0.00000 0.22902 - 2 0.00000 0.00000 0.00000 0.00000 0.25004 0.00000 - 3 0.03073 0.22854 0.00000 0.00000 0.00000 0.00008 - 4 -0.31318 0.07637 0.00000 0.00000 0.00000 0.23085 - 5 0.00000 0.00000 0.00000 0.70463 0.00000 0.00000 - 6 0.47620 0.11996 0.00000 0.00000 0.00000 -0.00210 - 7 -0.31318 0.07637 0.00000 0.00000 0.00000 0.23085 + 1 0.00000 0.00000 0.00000 0.01470 -0.22902 -0.06044 + 2 0.25004 0.00000 0.00000 0.00000 0.00000 0.00000 + 3 0.00000 0.00000 0.00000 -0.22854 -0.00008 -0.03073 + 4 0.00000 0.00000 0.00000 -0.07637 -0.23085 0.31318 + 5 0.00000 0.70463 0.00000 0.00000 0.00000 0.00000 + 6 0.00000 0.00000 0.00000 -0.11996 0.00210 -0.47620 + 7 0.00000 0.00000 0.00000 -0.07637 -0.23085 0.31318 8 0.00000 0.00000 0.99611 0.00000 0.00000 0.00000 - 9 -0.41473 0.33712 0.00000 0.00000 0.00000 0.00226 + 9 0.00000 0.00000 0.00000 -0.33712 -0.00226 0.41473 7 8 9 P.Frequency 1900.87 3090.22 4276.29 - 1 0.00055 -0.05893 -0.05222 + 1 0.00055 0.05893 -0.05222 2 0.00000 0.00000 0.00000 - 3 -0.07385 -0.05381 0.03156 - 4 -0.25743 0.52117 0.03760 + 3 -0.07385 0.05381 0.03156 + 4 -0.25743 -0.52117 0.03760 5 0.00000 0.00000 0.00000 - 6 0.29142 0.40994 0.04859 - 7 0.50572 -0.10621 0.75366 + 6 0.29142 -0.40994 0.04859 + 7 0.50572 0.10621 0.75366 8 0.00000 0.00000 0.00000 - 9 0.58972 0.03481 -0.59800 + 9 0.58972 -0.03481 -0.59800 @@ -4151,14 +4157,14 @@ The Zero-Point Energy (Kcal/mol) = 13.25234587 Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 0.000 || -1.004 0.000 0.000 - 2 0.000 || 0.245 0.000 0.000 + 1 0.000 || 0.000 -0.672 0.000 + 2 0.000 || 0.000 0.947 0.000 3 0.000 || 0.000 1.339 0.000 - 4 0.000 || 0.000 0.947 0.000 - 5 0.000 || 0.000 -0.672 0.000 - 6 0.000 || 0.005 0.000 0.000 + 4 0.000 || 0.245 0.000 0.000 + 5 0.000 || 0.005 0.000 0.000 + 6 0.000 || 1.004 0.000 0.000 7 1900.870 || 0.336 0.000 0.369 - 8 3090.218 || -0.360 0.000 -0.584 + 8 3090.218 || 0.360 0.000 0.584 9 4276.287 || -0.621 0.000 0.663 ---------------------------------------------------------------------------- @@ -4170,12 +4176,12 @@ The Zero-Point Energy (Kcal/mol) = 13.25234587 Normal Eigenvalue || Projected Infra Red Intensities Mode [cm**-1] || [atomic units] [(debye/angs)**2] [(KM/mol)] [arbitrary] ------ ---------- || -------------- ----------------- ---------- ----------- - 1 0.000 || 0.043725 1.009 42.625 15.774 - 2 0.000 || 0.002598 0.060 2.532 0.937 + 1 0.000 || 0.019584 0.452 19.091 7.065 + 2 0.000 || 0.038881 0.897 37.904 14.026 3 0.000 || 0.077703 1.793 75.749 28.031 - 4 0.000 || 0.038881 0.897 37.904 14.026 - 5 0.000 || 0.019584 0.452 19.091 7.065 - 6 0.000 || 0.000001 0.000 0.001 0.000 + 4 0.000 || 0.002598 0.060 2.532 0.937 + 5 0.000 || 0.000001 0.000 0.001 0.000 + 6 0.000 || 0.043725 1.009 42.625 15.774 7 1900.870 || 0.010807 0.249 10.536 3.899 8 3090.218 || 0.020391 0.470 19.878 7.356 9 4276.287 || 0.035792 0.826 34.892 12.912 @@ -4215,9 +4221,9 @@ The Zero-Point Energy (Kcal/mol) = 13.25234587 ---------------------------- Atom information ---------------------------- atom # X Y Z mass -------------------------------------------------------------------------- - O 1 0.0000000E+00 0.0000000E+00 2.8432369E-01 1.5994910E+01 - H 2 -1.4325644E+00 0.0000000E+00 -9.1716871E-01 2.0141018E+00 - H 3 1.4325644E+00 0.0000000E+00 -9.1716871E-01 3.0160493E+00 + O 1 0.0000000D+00 0.0000000D+00 2.8432369D-01 1.5994910D+01 + H 2 -1.4325644D+00 0.0000000D+00 -9.1716871D-01 2.0141018D+00 + H 3 1.4325644D+00 0.0000000D+00 -9.1716871D-01 3.0160493D+00 -------------------------------------------------------------------------- @@ -4230,15 +4236,15 @@ The Zero-Point Energy (Kcal/mol) = 13.25234587 1 2 3 4 5 6 7 8 9 ----- ----- ----- ----- ----- - 1 5.02629E+01 - 2 -4.92737E-16-3.57627E-07 - 3 5.10678E-14-4.16617E-15 3.96939E+01 - 4 -7.08219E+01-3.54101E-15-3.81109E+01 2.17919E+02 - 5 -2.11769E-16 5.03618E-07 7.16281E-15-5.01566E-15-2.57577E-05 - 6 -5.93984E+01 6.85801E-15-5.59299E+01 1.37394E+02 3.84705E-15 1.49001E+02 - 7 -5.78748E+01-7.47083E-17 3.11437E+01-1.49863E+01-1.80541E-15 2.45113E+01 1.45525E+02 - 8 1.30777E-15 4.11550E-07 3.54194E-15 3.43246E-16 1.98891E-05-2.55022E-15-3.29214E-15-1.72009E-05 - 9 4.85396E+01 3.98993E-15-4.57052E+01-2.45113E+01-2.06784E-14 7.03810E+00-9.17507E+01 6.81815E-15 9.95022E+01 + 1 5.02629D+01 + 2 -1.97223D-16-3.58723D-07 + 3 9.59055D-15 5.94164D-15 3.96939D+01 + 4 -7.08219D+01 1.35178D-15-3.81109D+01 2.17919D+02 + 5 -2.03368D-15 5.03601D-07-3.82677D-15 6.44472D-16-2.57577D-05 + 6 -5.93984D+01-8.33793D-15-5.59299D+01 1.37394D+02-9.02283D-16 1.49001D+02 + 7 -5.78748D+01-1.02982D-15 3.11437D+01-1.49863D+01 5.28095D-15 2.45113D+01 1.45525D+02 + 8 2.11608D-15 4.11536D-07-2.93873D-15-1.16640D-15 1.98891D-05 1.78301D-15-3.91991D-15-1.72008D-05 + 9 4.85396D+01-6.86924D-15-4.57052D+01-2.45113D+01-1.27346D-15 7.03810D+00-9.17507D+01 1.68597D-14 9.95022D+01 @@ -4249,31 +4255,31 @@ The Zero-Point Energy (Kcal/mol) = 13.25234587 1 2 3 4 5 6 - Frequency -1.05 -0.84 -0.20 0.00 0.00 0.00 + Frequency -1.05 -0.84 -0.20 -0.01 -0.01 0.00 - 1 0.00000 0.07243 0.00000 0.21809 0.00000 0.00000 - 2 -0.00080 0.00000 -0.12231 0.00000 0.21808 0.00000 - 3 0.00000 0.01720 0.00000 0.00000 0.00000 0.21809 - 4 0.00000 -0.23032 0.00000 0.21809 0.00000 0.00000 - 5 0.54816 0.00000 0.38529 0.00000 0.21811 0.00000 - 6 0.00000 0.37818 0.00000 0.00000 0.00000 0.21809 - 7 0.00000 -0.23032 0.00000 0.21809 0.00000 0.00000 - 8 -0.36180 0.00000 0.39127 0.00000 0.21811 0.00000 - 9 0.00000 -0.34378 0.00000 0.00000 0.00000 0.21809 + 1 0.00000 -0.07242 0.00000 0.21809 0.00000 0.00000 + 2 -0.00080 0.00000 -0.12238 0.00000 0.21804 0.00000 + 3 0.00000 -0.01720 0.00000 0.00000 0.00000 -0.21809 + 4 0.00000 0.23033 0.00000 0.21808 0.00000 0.00000 + 5 0.54816 0.00000 0.38522 0.00000 0.21823 0.00000 + 6 0.00000 -0.37818 0.00000 0.00001 0.00000 -0.21809 + 7 0.00000 0.23033 0.00000 0.21808 0.00000 0.00000 + 8 -0.36180 0.00000 0.39120 0.00000 0.21823 0.00000 + 9 0.00000 0.34378 0.00000 -0.00001 0.00000 -0.21809 7 8 9 Frequency 1463.33 2579.31 3123.05 - 1 -0.00210 -0.06129 -0.07714 + 1 -0.00210 -0.06129 0.07714 2 0.00000 0.00000 0.00000 - 3 -0.08994 0.07150 -0.03821 - 4 -0.35462 -0.12043 0.50560 + 3 -0.08994 0.07150 0.03821 + 4 -0.35462 -0.12043 -0.50560 5 0.00000 0.00000 0.00000 - 6 0.36409 -0.07983 0.40863 - 7 0.24792 0.40543 0.07146 + 6 0.36409 -0.07983 -0.40863 + 7 0.24792 0.40543 -0.07146 8 0.00000 0.00000 0.00000 - 9 0.23382 -0.32590 -0.07023 + 9 0.23382 -0.32590 0.07023 @@ -4282,14 +4288,14 @@ The Zero-Point Energy (Kcal/mol) = 13.25234587 Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- 1 -1.051 || 0.000 0.253 0.000 - 2 -0.842 || -0.814 0.000 0.000 + 2 -0.842 || 0.814 0.000 0.000 3 -0.199 || 0.000 1.373 0.000 - 4 -0.002 || 0.000 0.000 0.000 - 5 -0.002 || 0.000 0.000 0.000 - 6 0.002 || 0.000 0.000 0.000 + 4 -0.007 || 0.000 0.000 0.000 + 5 -0.005 || 0.000 0.001 0.000 + 6 -0.005 || 0.000 0.000 0.000 7 1463.328 || -0.146 0.000 0.299 8 2579.306 || -0.231 0.000 0.507 - 9 3123.047 || -0.455 0.000 -0.411 + 9 3123.047 || 0.455 0.000 0.411 ---------------------------------------------------------------------------- @@ -4303,9 +4309,9 @@ The Zero-Point Energy (Kcal/mol) = 13.25234587 1 -1.051 || 0.002767 0.064 2.697 1.686 2 -0.842 || 0.028712 0.662 27.990 17.498 3 -0.199 || 0.081663 1.884 79.609 49.769 - 4 -0.002 || 0.000000 0.000 0.000 0.000 - 5 -0.002 || 0.000000 0.000 0.000 0.000 - 6 0.002 || 0.000000 0.000 0.000 0.000 + 4 -0.007 || 0.000000 0.000 0.000 0.000 + 5 -0.005 || 0.000000 0.000 0.000 0.000 + 6 -0.005 || 0.000000 0.000 0.000 0.000 7 1463.328 || 0.004791 0.111 4.671 2.920 8 2579.306 || 0.013455 0.310 13.117 8.200 9 3123.047 || 0.016289 0.376 15.879 9.927 @@ -4318,12 +4324,12 @@ The Zero-Point Energy (Kcal/mol) = 13.25234587 Vibrational analysis via the FX method --- with translations and rotations projected out --- --- via the Eckart algorithm --- - Projected Nuclear Hessian trans-rot subspace norm:1.3253E-32 + Projected Nuclear Hessian trans-rot subspace norm:6.1630D-33 (should be close to zero!) From the projected analysis -The Zero-Point Energy (Kcal/mol) = 10.24692346 +The Zero-Point Energy (Kcal/mol) = 10.24692347 center of mass -------------- @@ -4332,8 +4338,8 @@ The Zero-Point Energy (Kcal/mol) = 10.24692346 moments of inertia (a.u.) ------------------ 2.584114546865 0.000000000000 0.000000000000 - 0.000000000000 6.720713727726 0.000000000000 - 0.000000000000 0.000000000000 4.136599180861 + 0.000000000000 6.720713727728 0.000000000000 + 0.000000000000 0.000000000000 4.136599180862 Rotational Constants -------------------- @@ -4343,6 +4349,7 @@ The Zero-Point Energy (Kcal/mol) = 10.24692346 Temperature = 298.15K + frequency scaling parameter = 1.0000 Zero-Point correction to Energy = 10.239 kcal/mol ( 0.016317 au) Thermal correction to Energy = 12.019 kcal/mol ( 0.019154 au) @@ -4369,29 +4376,29 @@ The Zero-Point Energy (Kcal/mol) = 10.24692346 P.Frequency 0.00 0.00 0.00 0.00 0.00 0.00 - 1 0.03280 0.06540 0.00000 0.00000 0.00000 0.21785 - 2 0.00000 0.00000 0.00000 0.00000 0.25004 0.00000 - 3 0.20266 -0.08238 0.00000 0.00000 0.00000 -0.00006 - 4 -0.10292 -0.20523 0.00000 0.00000 0.00000 0.21885 + 1 -0.03280 0.06540 0.00000 0.00000 0.00000 0.21785 + 2 0.00000 0.00000 0.25004 0.00000 0.00000 0.00000 + 3 -0.20266 -0.08238 0.00000 0.00000 0.00000 -0.00006 + 4 0.10292 -0.20523 0.00000 0.00000 0.00000 0.21885 5 0.00000 0.00000 0.00000 0.70463 0.00000 0.00000 - 6 0.36447 0.24029 0.00000 0.00000 0.00000 -0.00126 - 7 -0.10292 -0.20523 0.00000 0.00000 0.00000 0.21885 - 8 0.00000 0.00000 0.57581 0.00000 0.00000 0.00000 - 9 0.04084 -0.40506 0.00000 0.00000 0.00000 0.00115 + 6 -0.36447 0.24029 0.00000 0.00000 0.00000 -0.00126 + 7 0.10292 -0.20523 0.00000 0.00000 0.00000 0.21885 + 8 0.00000 0.00000 0.00000 0.00000 0.57581 0.00000 + 9 -0.04084 -0.40506 0.00000 0.00000 0.00000 0.00115 7 8 9 P.Frequency 1463.33 2579.31 3123.05 - 1 -0.00210 -0.06129 -0.07714 + 1 -0.00210 -0.06129 0.07714 2 0.00000 0.00000 0.00000 - 3 -0.08994 0.07150 -0.03821 - 4 -0.35462 -0.12043 0.50560 + 3 -0.08994 0.07150 0.03821 + 4 -0.35462 -0.12043 -0.50560 5 0.00000 0.00000 0.00000 - 6 0.36409 -0.07983 0.40863 - 7 0.24792 0.40543 0.07146 + 6 0.36409 -0.07983 -0.40863 + 7 0.24792 0.40543 -0.07146 8 0.00000 0.00000 0.00000 - 9 0.23382 -0.32590 -0.07023 + 9 0.23382 -0.32590 0.07023 @@ -4399,15 +4406,15 @@ The Zero-Point Energy (Kcal/mol) = 10.24692346 Normal Eigenvalue || Projected Derivative Dipole Moments (debye/angs) Mode [cm**-1] || [d/dqX] [d/dqY] [d/dqZ] ------ ---------- || ------------------ ------------------ ----------------- - 1 0.000 || -0.365 0.000 0.000 + 1 0.000 || 0.365 0.000 0.000 2 0.000 || 0.728 0.000 0.000 - 3 0.000 || 0.000 0.774 0.000 + 3 0.000 || 0.000 -0.672 0.000 4 0.000 || 0.000 0.947 0.000 - 5 0.000 || 0.000 -0.672 0.000 + 5 0.000 || 0.000 0.774 0.000 6 0.000 || 0.003 0.000 0.000 7 1463.328 || -0.146 0.000 0.299 8 2579.306 || -0.231 0.000 0.507 - 9 3123.047 || -0.455 0.000 -0.411 + 9 3123.047 || 0.455 0.000 0.411 ---------------------------------------------------------------------------- @@ -4420,9 +4427,9 @@ The Zero-Point Energy (Kcal/mol) = 10.24692346 ------ ---------- || -------------- ----------------- ---------- ----------- 1 0.000 || 0.005769 0.133 5.624 3.516 2 0.000 || 0.022942 0.529 22.365 13.982 - 3 0.000 || 0.025965 0.599 25.312 15.824 + 3 0.000 || 0.019584 0.452 19.091 11.935 4 0.000 || 0.038881 0.897 37.904 23.696 - 5 0.000 || 0.019584 0.452 19.091 11.935 + 5 0.000 || 0.025965 0.599 25.312 15.824 6 0.000 || 0.000000 0.000 0.000 0.000 7 1463.328 || 0.004791 0.111 4.671 2.920 8 2579.306 || 0.013455 0.310 13.117 8.200 @@ -4434,12 +4441,6 @@ The Zero-Point Energy (Kcal/mol) = 10.24692346 vib:animation F Task times cpu: 0.0s wall: 0.0s - - - NWChem Input Module - ------------------- - - Summary of allocated global arrays ----------------------------------- No active global arrays @@ -4450,12 +4451,11 @@ The Zero-Point Energy (Kcal/mol) = 10.24692346 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 2609 2609 1.81e+04 8765 8816 170 0 0 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 1.00e+00 0.00e+00 -bytes total: 1.87e+06 9.20e+05 8.15e+05 5.29e+04 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 32472 bytes - +calls: 2845 2845 9463 4386 4574 136 0 676 +number of processes/call 1.12e+00 1.25e+00 1.07e+00 1.62e+00 0.00e+00 +bytes total: 1.27e+06 4.81e+05 3.62e+05 1.64e+04 0.00e+00 5.41e+03 +bytes remote: 1.60e+05 6.74e+04 9.07e+04 -7.49e+03 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 11784 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -4464,48 +4464,47 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 43 36 + maximum number of blocks 25 36 current total bytes 0 0 - maximum total bytes 1059524 38388732 - maximum total K-bytes 1060 38389 - maximum total M-bytes 2 39 + maximum total bytes 1053912 63834536 + maximum total K-bytes 1054 63835 + maximum total M-bytes 2 64 + + + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.7" (2005), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - T. P. Straatsma, E. Apra, T. L. Windus, E. J. Bylaska, W. de Jong, - S. Hirata, M. Valiev, M. T. Hackler, L. Pollack, R. J. Harrison, - M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, A. A. Auer, E. Brown, G. Cisneros, G. I. Fann, - H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, - K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, - E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, - R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - T. Nakajima, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, - G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.7" (2005), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - - Total times cpu: 1.8s wall: 4.1s + Total times cpu: 0.7s wall: 1.2s diff --git a/QA/tests/hi_nodisk/hi_nodisk.nw b/QA/tests/hi_nodisk/hi_nodisk.nw index 6ed5938ca2..8f8fc2aeb9 100644 --- a/QA/tests/hi_nodisk/hi_nodisk.nw +++ b/QA/tests/hi_nodisk/hi_nodisk.nw @@ -1,3 +1,4 @@ +echo start hi_nodisk geometry noautoz units angstrom diff --git a/QA/tests/intchk/intchk.out b/QA/tests/intchk/intchk.out index a54414fb93..faa7f07ec2 100644 --- a/QA/tests/intchk/intchk.out +++ b/QA/tests/intchk/intchk.out @@ -1,203 +1,685 @@ -/bin/time nwchem intchk - argument 1 = intchk - Unable to open intchk --- appending .nw + argument 1 = intchk.nw + + + +============================== echo of input deck ============================== +echo +# +# June 1997; RAK +# This test case does the energy and gradient of H2CO in a dz+++ like +# basis set. The goal of this test case is that all valid integral and +# integral derivative paths are checked. As integral pathways open up +# new specific test cases should be added to the input/output. +# +# +# What works in NWCHEM +# energy derivatives +# 1e 2e(McDav) 2e(texas) 1e 2e(McDav) 2e(texas) +# sp shells yes no yes no no no +# spherical yes yes yes yes yes yes +# general cont. yes no yes no no yes +# +# not sp shells and general contractions do not work together in texas +# +# test cases this input covers +# +# sp shells spherical general contractions test case basis set name +# no no no nsp_cart_ngc +# no no yes nsp_cart_gc +# no yes no nsp_sph_ngc +# no yes yes nsp_sph_gc +# yes no no sp_cart_ngc +# yes no not with sp sp_cart_gc +# yes yes no sp_sph_ngc +# yes yes not with sp sp_sph_gc +# +# test case basis set name energy gradient (both txs/McDav) tasks +# nsp_cart_ngc yes yes yes 2 grad 1,2 +# nsp_cart_gc yes no no 1 energy 3 +# nsp_sph_ngc yes yes yes 2 grad 4,5 +# nsp_sph_gc yes no no 1 energy 6 +# sp_cart_ngc yes no no 1 energy 7 +# sp_cart_gc no no no +# sp_sph_ngc yes no no 1 energy 8 +# sp_sph_gc no no no +# +# total of 8 tasks +# + +title "test case for integral methods" + +start intchk + +memory heap 30 mb stack 60 mb global 20 mb + +basis "nsp_cart_ngc" segment cartesian +C S + 0.1675097360D+02 0.56376 -0.14469 + 0.2888377460D+01 0.69771 -0.31014 + 0.6904575040D+00 -0.27058 0.37936 +C S + 0.1813976910D+00 1.0 +C P + 0.1675097360D+02 0.01728 0.56124 + 0.2888377460D+01 0.12274 0.14810 + 0.6904575040D+00 0.46512 0.02086 +C P + 0.1813976910D+00 1.0 +C D + 0.8000000000D+00 0.60130 -0.59826 + 0.41 -4.46009 2.22179 +C F + 0.1000000000D+01 1.0 +C G + 0.610000000 1.0 +O S + 0.1842936330D+02 0.74080 -0.22131 + 0.4047420810D+01 0.32649 -0.18875 + 0.1093836980D+01 -0.01862 -0.32132 +O S + 0.2906290230D+00 1.0 +O P + 0.1842936330D+02 0.03817 0.40991 + 0.4047420810D+01 0.19664 0.18120 + 0.1093836980D+01 0.44177 0.03455 +O P + 0.2906290230D+00 1.0 +O D + 0.8000000000D+00 0.01199 0.69309 + 0.42 0.17729 0.05585 +O F + 0.1100000000D+01 1.0 +O G + 0.620000000 1.0 +H S + 0.1873113696D+02 0.01273 0.02297 + 0.2825394365D+01 0.09086 -0.00804 + 0.6401216923D+00 0.37128 1.35954 +H S + 0.1612777588D+00 1.0 +H P + 0.6401216923D+00 1.0 +end + +basis "nsp_cart_gc" nosegment cartesian +C S + 0.1675097360D+02 0.56376 -0.14469 + 0.2888377460D+01 0.69771 -0.31014 + 0.6904575040D+00 -0.27058 0.37936 +C S + 0.1813976910D+00 1.0 +C P + 0.1675097360D+02 0.01728 0.56124 + 0.2888377460D+01 0.12274 0.14810 + 0.6904575040D+00 0.46512 0.02086 +C P + 0.1813976910D+00 1.0 +C D + 0.8000000000D+00 0.60130 -0.59826 + 0.41 -4.46009 2.22179 +C F + 0.1000000000D+01 1.0 +C G + 0.610000000 1.0 +O S + 0.1842936330D+02 0.74080 -0.22131 + 0.4047420810D+01 0.32649 -0.18875 + 0.1093836980D+01 -0.01862 -0.32132 +O S + 0.2906290230D+00 1.0 +O P + 0.1842936330D+02 0.03817 0.40991 + 0.4047420810D+01 0.19664 0.18120 + 0.1093836980D+01 0.44177 0.03455 +O P + 0.2906290230D+00 1.0 +O D + 0.8000000000D+00 0.01199 0.69309 + 0.42 0.17729 0.05585 +O F + 0.1100000000D+01 1.0 +O G + 0.620000000 1.0 +H S + 0.1873113696D+02 0.01273 0.02297 + 0.2825394365D+01 0.09086 -0.00804 + 0.6401216923D+00 0.37128 1.35954 +H S + 0.1612777588D+00 1.0 +H P + 0.6401216923D+00 1.0 +end + +basis "nsp_sph_ngc" segment spherical +C S + 0.1675097360D+02 0.56376 -0.14469 + 0.2888377460D+01 0.69771 -0.31014 + 0.6904575040D+00 -0.27058 0.37936 +C S + 0.1813976910D+00 1.0 +C P + 0.1675097360D+02 0.01728 0.56124 + 0.2888377460D+01 0.12274 0.14810 + 0.6904575040D+00 0.46512 0.02086 +C P + 0.1813976910D+00 1.0 +C D + 0.8000000000D+00 0.60130 -0.59826 + 0.41 -4.46009 2.22179 +C F + 0.1000000000D+01 1.0 +C G + 0.610000000 1.0 +O S + 0.1842936330D+02 0.74080 -0.22131 + 0.4047420810D+01 0.32649 -0.18875 + 0.1093836980D+01 -0.01862 -0.32132 +O S + 0.2906290230D+00 1.0 +O P + 0.1842936330D+02 0.03817 0.40991 + 0.4047420810D+01 0.19664 0.18120 + 0.1093836980D+01 0.44177 0.03455 +O P + 0.2906290230D+00 1.0 +O D + 0.8000000000D+00 0.01199 0.69309 + 0.42 0.17729 0.05585 +O F + 0.1100000000D+01 1.0 +O G + 0.620000000 1.0 +H S + 0.1873113696D+02 0.01273 0.02297 + 0.2825394365D+01 0.09086 -0.00804 + 0.6401216923D+00 0.37128 1.35954 +H S + 0.1612777588D+00 1.0 +H P + 0.6401216923D+00 1.0 +end + + +basis "nsp_sph_gc" nosegment spherical +C S + 0.1675097360D+02 0.56376 -0.14469 + 0.2888377460D+01 0.69771 -0.31014 + 0.6904575040D+00 -0.27058 0.37936 +C S + 0.1813976910D+00 1.0 +C P + 0.1675097360D+02 0.01728 0.56124 + 0.2888377460D+01 0.12274 0.14810 + 0.6904575040D+00 0.46512 0.02086 +C P + 0.1813976910D+00 1.0 +C D + 0.8000000000D+00 0.60130 -0.59826 + 0.41 -4.46009 2.22179 +C F + 0.1000000000D+01 1.0 +C G + 0.610000000 1.0 +O S + 0.1842936330D+02 0.74080 -0.22131 + 0.4047420810D+01 0.32649 -0.18875 + 0.1093836980D+01 -0.01862 -0.32132 +O S + 0.2906290230D+00 1.0 +O P + 0.1842936330D+02 0.03817 0.40991 + 0.4047420810D+01 0.19664 0.18120 + 0.1093836980D+01 0.44177 0.03455 +O P + 0.2906290230D+00 1.0 +O D + 0.8000000000D+00 0.01199 0.69309 + 0.42 0.17729 0.05585 +O F + 0.1100000000D+01 1.0 +O G + 0.620000000 1.0 +H S + 0.1873113696D+02 0.01273 0.02297 + 0.2825394365D+01 0.09086 -0.00804 + 0.6401216923D+00 0.37128 1.35954 +H S + 0.1612777588D+00 1.0 +H P + 0.6401216923D+00 1.0 +end + +basis "sp_cart_ngc" nosegment cartesian +C SP + 0.1675097360D+02 0.56376 0.01728 + 0.2888377460D+01 0.69771 0.12274 + 0.6904575040D+00 -0.27058 0.46512 +C SP + 0.1675097360D+02 -0.14469 0.56124 + 0.2888377460D+01 -0.31014 0.14810 + 0.6904575040D+00 0.37936 0.02086 +C SP + 0.1813976910D+00 1.0 1.0 +C D + 0.8000000000D+00 0.60130 + 0.41 -4.46009 +C D + 0.8000000000D+00 -0.59826 + 0.41 2.22179 +C F + 0.1000000000D+01 1.0 +C G + 0.610000000 1.0 +O SP + 0.1842936330D+02 0.74080 0.03817 + 0.4047420810D+01 0.32649 0.19664 + 0.1093836980D+01 -0.01862 0.44177 +O SP + 0.1842936330D+02 -0.22131 0.40991 + 0.4047420810D+01 -0.18875 0.18120 + 0.1093836980D+01 -0.32132 0.03455 +O SP + 0.2906290230D+00 1.0 1.0 +O D + 0.8000000000D+00 0.01199 + 0.42 0.17729 +O D + 0.8000000000D+00 0.69309 + 0.42 0.05585 +O F + 0.1100000000D+01 1.0 +O G + 0.620000000 1.0 +H S + 0.1873113696D+02 0.01273 + 0.2825394365D+01 0.09086 + 0.6401216923D+00 0.37128 +H S + 0.1873113696D+02 0.02297 + 0.2825394365D+01 -0.00804 + 0.6401216923D+00 1.35954 +H S + 0.1612777588D+00 1.0 +H P + 0.6401216923D+00 1.0 +end +basis "sp_sph_ngc" nosegment spherical +C SP + 0.1675097360D+02 0.56376 0.01728 + 0.2888377460D+01 0.69771 0.12274 + 0.6904575040D+00 -0.27058 0.46512 +C SP + 0.1675097360D+02 -0.14469 0.56124 + 0.2888377460D+01 -0.31014 0.14810 + 0.6904575040D+00 0.37936 0.02086 +C SP + 0.1813976910D+00 1.0 1.0 +C D + 0.8000000000D+00 0.60130 + 0.41 -4.46009 +C D + 0.8000000000D+00 -0.59826 + 0.41 2.22179 +C F + 0.1000000000D+01 1.0 +C G + 0.610000000 1.0 +O SP + 0.1842936330D+02 0.74080 0.03817 + 0.4047420810D+01 0.32649 0.19664 + 0.1093836980D+01 -0.01862 0.44177 +O SP + 0.1842936330D+02 -0.22131 0.40991 + 0.4047420810D+01 -0.18875 0.18120 + 0.1093836980D+01 -0.32132 0.03455 +O SP + 0.2906290230D+00 1.0 1.0 +O D + 0.8000000000D+00 0.01199 + 0.42 0.17729 +O D + 0.8000000000D+00 0.69309 + 0.42 0.05585 +O F + 0.1100000000D+01 1.0 +O G + 0.620000000 1.0 +H S + 0.1873113696D+02 0.01273 + 0.2825394365D+01 0.09086 + 0.6401216923D+00 0.37128 +H S + 0.1873113696D+02 0.02297 + 0.2825394365D+01 -0.00804 + 0.6401216923D+00 1.35954 +H S + 0.1612777588D+00 1.0 +H P + 0.6401216923D+00 1.0 +end + +geometry +C 0.00000000 0.00000000 -0.49605616 +O 0.00000000 0.00000000 0.68022911 +H 0.00000000 0.92724885 -1.08515798 +H 0.00000000 -0.92724885 -1.08515798 +end + +task version +#mytask 1 of 10: nsp_cart_ngc with texas +set "ao basis" "nsp_cart_ngc" +scf;thresh 1.0e-6;vectors input atomic;end +set int:txs:limxmem integer 4000000 +task scf gradient + +#mytask 2 of 10: nsp_cart_ngc without texas +unset int:* +unset scf:* +set "int:cando_txs" logical false +scf;thresh 1.0e-6;vectors input atomic;end +task scf gradient + +#mytask 3 of 10: nsp_cart_gc only with texas +unset int:* +unset scf:* +set "ao basis" "nsp_cart_gc" +scf;thresh 1.0e-6;vectors input atomic;end +task scf energy + +#mytask 4 of 10: nsp_sph_ngc with texas +unset int:* +unset scf:* +set "ao basis" "nsp_sph_ngc" +set int:txs:limxmem integer 4000000 +scf;thresh 1.0e-6;vectors input atomic;end +task scf gradient + +#mytask 5 of 10: nsp_sph_ngc wihtout texas +unset int:* +unset scf:* +scf;thresh 1.0e-6;vectors input atomic;end +set "int:cando_txs" logical false +task scf gradient + +#mytask 6 of 10: nsp_sph_gc only with texas +unset int:* +unset scf:* +set "ao basis" "nsp_sph_gc" +scf;thresh 1.0e-6;vectors input atomic;end +task scf energy + +#mytask 7 of 10: sp_cart_ngc only with texas +unset int:* +unset scf:* +set "ao basis" "sp_cart_ngc" +scf;thresh 1.0e-6;vectors input atomic;end +task scf energy + +#mytask 8 of 10: sp_sph_ngc only with texas +unset int:* +unset scf:* +set "ao basis" "sp_sph_ngc" +task scf energy + +#:sp and gc do not work in texas:--basis "sp_cart_gc" nosegment cartesian +#:sp and gc do not work in texas:--C SP +#:sp and gc do not work in texas:-- 0.1675097360D+02 0.56376 0.01728 +#:sp and gc do not work in texas:-- 0.2888377460D+01 0.69771 0.12274 +#:sp and gc do not work in texas:-- 0.6904575040D+00 -0.27058 0.46512 +#:sp and gc do not work in texas:--C SP +#:sp and gc do not work in texas:-- 0.1675097360D+02 -0.14469 0.56124 +#:sp and gc do not work in texas:-- 0.2888377460D+01 -0.31014 0.14810 +#:sp and gc do not work in texas:-- 0.6904575040D+00 0.37936 0.02086 +#:sp and gc do not work in texas:--C SP +#:sp and gc do not work in texas:-- 0.1813976910D+00 1.0 1.0 +#:sp and gc do not work in texas:--C D +#:sp and gc do not work in texas:-- 0.8000000000D+00 0.60130 -0.59826 +#:sp and gc do not work in texas:-- 0.41 -4.46009 2.22179 +#:sp and gc do not work in texas:--C F +#:sp and gc do not work in texas:-- 0.1000000000D+01 1.0 +#:sp and gc do not work in texas:--C G +#:sp and gc do not work in texas:-- 0.610000000 1.0 +#:sp and gc do not work in texas:--O SP +#:sp and gc do not work in texas:-- 0.1842936330D+02 0.74080 0.03817 +#:sp and gc do not work in texas:-- 0.4047420810D+01 0.32649 0.19664 +#:sp and gc do not work in texas:-- 0.1093836980D+01 -0.01862 0.44177 +#:sp and gc do not work in texas:--O SP +#:sp and gc do not work in texas:-- 0.1842936330D+02 -0.22131 0.40991 +#:sp and gc do not work in texas:-- 0.4047420810D+01 -0.18875 0.18120 +#:sp and gc do not work in texas:-- 0.1093836980D+01 -0.32132 0.03455 +#:sp and gc do not work in texas:--O SP +#:sp and gc do not work in texas:-- 0.2906290230D+00 1.0 1.0 +#:sp and gc do not work in texas:--O D +#:sp and gc do not work in texas:-- 0.8000000000D+00 0.01199 0.69309 +#:sp and gc do not work in texas:-- 0.42 0.17729 0.05585 +#:sp and gc do not work in texas:--O F +#:sp and gc do not work in texas:-- 0.1100000000D+01 1.0 +#:sp and gc do not work in texas:--O G +#:sp and gc do not work in texas:-- 0.620000000 1.0 +#:sp and gc do not work in texas:--H S +#:sp and gc do not work in texas:-- 0.1873113696D+02 0.01273 0.02297 +#:sp and gc do not work in texas:-- 0.2825394365D+01 0.09086 -0.00804 +#:sp and gc do not work in texas:-- 0.6401216923D+00 0.37128 1.35954 +#:sp and gc do not work in texas:--H S +#:sp and gc do not work in texas:-- 0.1612777588D+00 1.0 +#:sp and gc do not work in texas:--H P +#:sp and gc do not work in texas:-- 0.6401216923D+00 1.0 +#:sp and gc do not work in texas:--end +#:sp and gc do not work in texas:--basis "sp_sph_gc" nosegment spherical +#:sp and gc do not work in texas:--C SP +#:sp and gc do not work in texas:-- 0.1675097360D+02 0.56376 0.01728 +#:sp and gc do not work in texas:-- 0.2888377460D+01 0.69771 0.12274 +#:sp and gc do not work in texas:-- 0.6904575040D+00 -0.27058 0.46512 +#:sp and gc do not work in texas:--C SP +#:sp and gc do not work in texas:-- 0.1675097360D+02 -0.14469 0.56124 +#:sp and gc do not work in texas:-- 0.2888377460D+01 -0.31014 0.14810 +#:sp and gc do not work in texas:-- 0.6904575040D+00 0.37936 0.02086 +#:sp and gc do not work in texas:--C SP +#:sp and gc do not work in texas:-- 0.1813976910D+00 1.0 1.0 +#:sp and gc do not work in texas:--C D +#:sp and gc do not work in texas:-- 0.8000000000D+00 0.60130 -0.59826 +#:sp and gc do not work in texas:-- 0.41 -4.46009 2.22179 +#:sp and gc do not work in texas:--C F +#:sp and gc do not work in texas:-- 0.1000000000D+01 1.0 +#:sp and gc do not work in texas:--C G +#:sp and gc do not work in texas:-- 0.610000000 1.0 +#:sp and gc do not work in texas:--O SP +#:sp and gc do not work in texas:-- 0.1842936330D+02 0.74080 0.03817 +#:sp and gc do not work in texas:-- 0.4047420810D+01 0.32649 0.19664 +#:sp and gc do not work in texas:-- 0.1093836980D+01 -0.01862 0.44177 +#:sp and gc do not work in texas:--O SP +#:sp and gc do not work in texas:-- 0.1842936330D+02 -0.22131 0.40991 +#:sp and gc do not work in texas:-- 0.4047420810D+01 -0.18875 0.18120 +#:sp and gc do not work in texas:-- 0.1093836980D+01 -0.32132 0.03455 +#:sp and gc do not work in texas:--O SP +#:sp and gc do not work in texas:-- 0.2906290230D+00 1.0 1.0 +#:sp and gc do not work in texas:--O D +#:sp and gc do not work in texas:-- 0.8000000000D+00 0.01199 0.69309 +#:sp and gc do not work in texas:-- 0.42 0.17729 0.05585 +#:sp and gc do not work in texas:--O F +#:sp and gc do not work in texas:-- 0.1100000000D+01 1.0 +#:sp and gc do not work in texas:--O G +#:sp and gc do not work in texas:-- 0.620000000 1.0 +#:sp and gc do not work in texas:--H S +#:sp and gc do not work in texas:-- 0.1873113696D+02 0.01273 0.02297 +#:sp and gc do not work in texas:-- 0.2825394365D+01 0.09086 -0.00804 +#:sp and gc do not work in texas:-- 0.6401216923D+00 0.37128 1.35954 +#:sp and gc do not work in texas:--H S +#:sp and gc do not work in texas:-- 0.1612777588D+00 1.0 +#:sp and gc do not work in texas:--H P +#:sp and gc do not work in texas:-- 0.6401216923D+00 1.0 +#:sp and gc do not work in texas:--end +================================================================================ + + - - - Northwest Computational Chemistry Package (NWChem) 3.0 + + + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. - Job information - --------------- + Job information + --------------- - hostname = cagle - program = nwchem - date = Sat Jun 28 18:06:09 1997 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Tue Oct 26 12:02:05 2010 - compiled = Sat Jun 28 13:09:36 PDT 1997 - source = /files/home/users/d3e129/nwchem - input = intchk.nw - prefix = intchk. - data base = ./intchk.db - status = startup - nproc = 1 + compiled = Tue_Oct_26_11:04:45_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev + nwchem branch = Development + input = intchk.nw + prefix = intchk. + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/intchk.db + status = startup + nproc = 4 + time left = -1s - Memory information - ------------------ - heap = 3932161 doubles - stack = 7864321 doubles - global = 2621440 doubles (allocated separately from heap & stack) - total = 14417922 doubles - verify = yes - hardfail = no + Memory information + ------------------ + + heap = 3932161 doubles = 30.0 Mbytes + stack = 7864321 doubles = 60.0 Mbytes + global = 2621440 doubles = 20.0 Mbytes (distinct from heap & stack) + total = 14417922 doubles = 110.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - NWCHEM Input Module + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + + NWChem Input Module ------------------- - - + + test case for integral methods ------------------------------ - + library name resolved from: .nwchemrc + library file name is: + Basis "nsp_cart_ngc" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 16.750974 0.563760 - 1 S 2.888377 0.697710 - 1 S 0.690458 -0.270580 - - 2 S 16.750974 -0.144690 - 2 S 2.888377 -0.310140 - 2 S 0.690458 0.379360 - - 3 S 0.181398 1.000000 - - 4 P 16.750974 0.017280 - 4 P 2.888377 0.122740 - 4 P 0.690458 0.465120 - - 5 P 16.750974 0.561240 - 5 P 2.888377 0.148100 - 5 P 0.690458 0.020860 - - 6 P 0.181398 1.000000 - - 7 D 0.800000 0.601300 - 7 D 0.410000 -4.460090 - - 8 D 0.800000 -0.598260 - 8 D 0.410000 2.221790 - - 9 F 1.000000 1.000000 - - 10 G 0.610000 1.000000 - + 1 S 1.67509736E+01 0.563760 + 1 S 2.88837746E+00 0.697710 + 1 S 6.90457504E-01 -0.270580 + + 2 S 1.67509736E+01 -0.144690 + 2 S 2.88837746E+00 -0.310140 + 2 S 6.90457504E-01 0.379360 + + 3 S 1.81397691E-01 1.000000 + + 4 P 1.67509736E+01 0.017280 + 4 P 2.88837746E+00 0.122740 + 4 P 6.90457504E-01 0.465120 + + 5 P 1.67509736E+01 0.561240 + 5 P 2.88837746E+00 0.148100 + 5 P 6.90457504E-01 0.020860 + + 6 P 1.81397691E-01 1.000000 + + 7 D 8.00000000E-01 0.601300 + 7 D 4.10000000E-01 -4.460090 + + 8 D 8.00000000E-01 -0.598260 + 8 D 4.10000000E-01 2.221790 + + 9 F 1.00000000E+00 1.000000 + + 10 G 6.10000000E-01 1.000000 + O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 18.429363 0.740800 - 1 S 4.047421 0.326490 - 1 S 1.093837 -0.018620 - - 2 S 18.429363 -0.221310 - 2 S 4.047421 -0.188750 - 2 S 1.093837 -0.321320 - - 3 S 0.290629 1.000000 - - 4 P 18.429363 0.038170 - 4 P 4.047421 0.196640 - 4 P 1.093837 0.441770 - - 5 P 18.429363 0.409910 - 5 P 4.047421 0.181200 - 5 P 1.093837 0.034550 - - 6 P 0.290629 1.000000 - - 7 D 0.800000 0.011990 - 7 D 0.420000 0.177290 - - 8 D 0.800000 0.693090 - 8 D 0.420000 0.055850 - - 9 F 1.100000 1.000000 - - 10 G 0.620000 1.000000 - + 1 S 1.84293633E+01 0.740800 + 1 S 4.04742081E+00 0.326490 + 1 S 1.09383698E+00 -0.018620 + + 2 S 1.84293633E+01 -0.221310 + 2 S 4.04742081E+00 -0.188750 + 2 S 1.09383698E+00 -0.321320 + + 3 S 2.90629023E-01 1.000000 + + 4 P 1.84293633E+01 0.038170 + 4 P 4.04742081E+00 0.196640 + 4 P 1.09383698E+00 0.441770 + + 5 P 1.84293633E+01 0.409910 + 5 P 4.04742081E+00 0.181200 + 5 P 1.09383698E+00 0.034550 + + 6 P 2.90629023E-01 1.000000 + + 7 D 8.00000000E-01 0.011990 + 7 D 4.20000000E-01 0.177290 + + 8 D 8.00000000E-01 0.693090 + 8 D 4.20000000E-01 0.055850 + + 9 F 1.10000000E+00 1.000000 + + 10 G 6.20000000E-01 1.000000 + H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 18.731137 0.012730 - 1 S 2.825394 0.090860 - 1 S 0.640122 0.371280 - - 2 S 18.731137 0.022970 - 2 S 2.825394 -0.008040 - 2 S 0.640122 1.359540 - - 3 S 0.161278 1.000000 - - 4 P 0.640122 1.000000 - + 1 S 1.87311370E+01 0.012730 + 1 S 2.82539437E+00 0.090860 + 1 S 6.40121692E-01 0.371280 + + 2 S 1.87311370E+01 0.022970 + 2 S 2.82539437E+00 -0.008040 + 2 S 6.40121692E-01 1.359540 + + 3 S 1.61277759E-01 1.000000 + + 4 P 6.40121692E-01 1.000000 + Summary of "nsp_cart_ngc" -> "" (cartesian) @@ -209,163 +691,169 @@ H user specified 4 6 3s1p + library name resolved from: .nwchemrc + library file name is: + Basis "nsp_cart_gc" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 16.750974 0.563760 -0.144690 - 1 S 2.888377 0.697710 -0.310140 - 1 S 0.690458 -0.270580 0.379360 - - 2 S 0.181398 1.000000 - - 3 P 16.750974 0.017280 0.561240 - 3 P 2.888377 0.122740 0.148100 - 3 P 0.690458 0.465120 0.020860 - - 4 P 0.181398 1.000000 - - 5 D 0.800000 0.601300 -0.598260 - 5 D 0.410000 -4.460090 2.221790 - - 6 F 1.000000 1.000000 - - 7 G 0.610000 1.000000 - + 1 S 1.67509736E+01 0.563760 -0.144690 + 1 S 2.88837746E+00 0.697710 -0.310140 + 1 S 6.90457504E-01 -0.270580 0.379360 + + 2 S 1.81397691E-01 1.000000 + + 3 P 1.67509736E+01 0.017280 0.561240 + 3 P 2.88837746E+00 0.122740 0.148100 + 3 P 6.90457504E-01 0.465120 0.020860 + + 4 P 1.81397691E-01 1.000000 + + 5 D 8.00000000E-01 0.601300 -0.598260 + 5 D 4.10000000E-01 -4.460090 2.221790 + + 6 F 1.00000000E+00 1.000000 + + 7 G 6.10000000E-01 1.000000 + O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 18.429363 0.740800 -0.221310 - 1 S 4.047421 0.326490 -0.188750 - 1 S 1.093837 -0.018620 -0.321320 - - 2 S 0.290629 1.000000 - - 3 P 18.429363 0.038170 0.409910 - 3 P 4.047421 0.196640 0.181200 - 3 P 1.093837 0.441770 0.034550 - - 4 P 0.290629 1.000000 - - 5 D 0.800000 0.011990 0.693090 - 5 D 0.420000 0.177290 0.055850 - - 6 F 1.100000 1.000000 - - 7 G 0.620000 1.000000 - + 1 S 1.84293633E+01 0.740800 -0.221310 + 1 S 4.04742081E+00 0.326490 -0.188750 + 1 S 1.09383698E+00 -0.018620 -0.321320 + + 2 S 2.90629023E-01 1.000000 + + 3 P 1.84293633E+01 0.038170 0.409910 + 3 P 4.04742081E+00 0.196640 0.181200 + 3 P 1.09383698E+00 0.441770 0.034550 + + 4 P 2.90629023E-01 1.000000 + + 5 D 8.00000000E-01 0.011990 0.693090 + 5 D 4.20000000E-01 0.177290 0.055850 + + 6 F 1.10000000E+00 1.000000 + + 7 G 6.20000000E-01 1.000000 + H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 18.731137 0.012730 0.022970 - 1 S 2.825394 0.090860 -0.008040 - 1 S 0.640122 0.371280 1.359540 - - 2 S 0.161278 1.000000 - - 3 P 0.640122 1.000000 - + 1 S 1.87311370E+01 0.012730 0.022970 + 1 S 2.82539437E+00 0.090860 -0.008040 + 1 S 6.40121692E-01 0.371280 1.359540 + + 2 S 1.61277759E-01 1.000000 + + 3 P 6.40121692E-01 1.000000 + Summary of "nsp_cart_gc" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - C user specified 7 49 2s2p1d1f1g - O user specified 7 49 2s2p1d1f1g - H user specified 3 6 2s1p + C user specified 7 49 3s3p2d1f1g + O user specified 7 49 3s3p2d1f1g + H user specified 3 6 3s1p + library name resolved from: .nwchemrc + library file name is: + Basis "nsp_sph_ngc" -> "" (spherical) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 16.750974 0.563760 - 1 S 2.888377 0.697710 - 1 S 0.690458 -0.270580 - - 2 S 16.750974 -0.144690 - 2 S 2.888377 -0.310140 - 2 S 0.690458 0.379360 - - 3 S 0.181398 1.000000 - - 4 P 16.750974 0.017280 - 4 P 2.888377 0.122740 - 4 P 0.690458 0.465120 - - 5 P 16.750974 0.561240 - 5 P 2.888377 0.148100 - 5 P 0.690458 0.020860 - - 6 P 0.181398 1.000000 - - 7 D 0.800000 0.601300 - 7 D 0.410000 -4.460090 - - 8 D 0.800000 -0.598260 - 8 D 0.410000 2.221790 - - 9 F 1.000000 1.000000 - - 10 G 0.610000 1.000000 - + 1 S 1.67509736E+01 0.563760 + 1 S 2.88837746E+00 0.697710 + 1 S 6.90457504E-01 -0.270580 + + 2 S 1.67509736E+01 -0.144690 + 2 S 2.88837746E+00 -0.310140 + 2 S 6.90457504E-01 0.379360 + + 3 S 1.81397691E-01 1.000000 + + 4 P 1.67509736E+01 0.017280 + 4 P 2.88837746E+00 0.122740 + 4 P 6.90457504E-01 0.465120 + + 5 P 1.67509736E+01 0.561240 + 5 P 2.88837746E+00 0.148100 + 5 P 6.90457504E-01 0.020860 + + 6 P 1.81397691E-01 1.000000 + + 7 D 8.00000000E-01 0.601300 + 7 D 4.10000000E-01 -4.460090 + + 8 D 8.00000000E-01 -0.598260 + 8 D 4.10000000E-01 2.221790 + + 9 F 1.00000000E+00 1.000000 + + 10 G 6.10000000E-01 1.000000 + O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 18.429363 0.740800 - 1 S 4.047421 0.326490 - 1 S 1.093837 -0.018620 - - 2 S 18.429363 -0.221310 - 2 S 4.047421 -0.188750 - 2 S 1.093837 -0.321320 - - 3 S 0.290629 1.000000 - - 4 P 18.429363 0.038170 - 4 P 4.047421 0.196640 - 4 P 1.093837 0.441770 - - 5 P 18.429363 0.409910 - 5 P 4.047421 0.181200 - 5 P 1.093837 0.034550 - - 6 P 0.290629 1.000000 - - 7 D 0.800000 0.011990 - 7 D 0.420000 0.177290 - - 8 D 0.800000 0.693090 - 8 D 0.420000 0.055850 - - 9 F 1.100000 1.000000 - - 10 G 0.620000 1.000000 - + 1 S 1.84293633E+01 0.740800 + 1 S 4.04742081E+00 0.326490 + 1 S 1.09383698E+00 -0.018620 + + 2 S 1.84293633E+01 -0.221310 + 2 S 4.04742081E+00 -0.188750 + 2 S 1.09383698E+00 -0.321320 + + 3 S 2.90629023E-01 1.000000 + + 4 P 1.84293633E+01 0.038170 + 4 P 4.04742081E+00 0.196640 + 4 P 1.09383698E+00 0.441770 + + 5 P 1.84293633E+01 0.409910 + 5 P 4.04742081E+00 0.181200 + 5 P 1.09383698E+00 0.034550 + + 6 P 2.90629023E-01 1.000000 + + 7 D 8.00000000E-01 0.011990 + 7 D 4.20000000E-01 0.177290 + + 8 D 8.00000000E-01 0.693090 + 8 D 4.20000000E-01 0.055850 + + 9 F 1.10000000E+00 1.000000 + + 10 G 6.20000000E-01 1.000000 + H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 18.731137 0.012730 - 1 S 2.825394 0.090860 - 1 S 0.640122 0.371280 - - 2 S 18.731137 0.022970 - 2 S 2.825394 -0.008040 - 2 S 0.640122 1.359540 - - 3 S 0.161278 1.000000 - - 4 P 0.640122 1.000000 - + 1 S 1.87311370E+01 0.012730 + 1 S 2.82539437E+00 0.090860 + 1 S 6.40121692E-01 0.371280 + + 2 S 1.87311370E+01 0.022970 + 2 S 2.82539437E+00 -0.008040 + 2 S 6.40121692E-01 1.359540 + + 3 S 1.61277759E-01 1.000000 + + 4 P 6.40121692E-01 1.000000 + Summary of "nsp_sph_ngc" -> "" (spherical) @@ -377,143 +865,149 @@ H user specified 4 6 3s1p + library name resolved from: .nwchemrc + library file name is: + Basis "nsp_sph_gc" -> "" (spherical) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 16.750974 0.563760 -0.144690 - 1 S 2.888377 0.697710 -0.310140 - 1 S 0.690458 -0.270580 0.379360 - - 2 S 0.181398 1.000000 - - 3 P 16.750974 0.017280 0.561240 - 3 P 2.888377 0.122740 0.148100 - 3 P 0.690458 0.465120 0.020860 - - 4 P 0.181398 1.000000 - - 5 D 0.800000 0.601300 -0.598260 - 5 D 0.410000 -4.460090 2.221790 - - 6 F 1.000000 1.000000 - - 7 G 0.610000 1.000000 - + 1 S 1.67509736E+01 0.563760 -0.144690 + 1 S 2.88837746E+00 0.697710 -0.310140 + 1 S 6.90457504E-01 -0.270580 0.379360 + + 2 S 1.81397691E-01 1.000000 + + 3 P 1.67509736E+01 0.017280 0.561240 + 3 P 2.88837746E+00 0.122740 0.148100 + 3 P 6.90457504E-01 0.465120 0.020860 + + 4 P 1.81397691E-01 1.000000 + + 5 D 8.00000000E-01 0.601300 -0.598260 + 5 D 4.10000000E-01 -4.460090 2.221790 + + 6 F 1.00000000E+00 1.000000 + + 7 G 6.10000000E-01 1.000000 + O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 18.429363 0.740800 -0.221310 - 1 S 4.047421 0.326490 -0.188750 - 1 S 1.093837 -0.018620 -0.321320 - - 2 S 0.290629 1.000000 - - 3 P 18.429363 0.038170 0.409910 - 3 P 4.047421 0.196640 0.181200 - 3 P 1.093837 0.441770 0.034550 - - 4 P 0.290629 1.000000 - - 5 D 0.800000 0.011990 0.693090 - 5 D 0.420000 0.177290 0.055850 - - 6 F 1.100000 1.000000 - - 7 G 0.620000 1.000000 - + 1 S 1.84293633E+01 0.740800 -0.221310 + 1 S 4.04742081E+00 0.326490 -0.188750 + 1 S 1.09383698E+00 -0.018620 -0.321320 + + 2 S 2.90629023E-01 1.000000 + + 3 P 1.84293633E+01 0.038170 0.409910 + 3 P 4.04742081E+00 0.196640 0.181200 + 3 P 1.09383698E+00 0.441770 0.034550 + + 4 P 2.90629023E-01 1.000000 + + 5 D 8.00000000E-01 0.011990 0.693090 + 5 D 4.20000000E-01 0.177290 0.055850 + + 6 F 1.10000000E+00 1.000000 + + 7 G 6.20000000E-01 1.000000 + H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 18.731137 0.012730 0.022970 - 1 S 2.825394 0.090860 -0.008040 - 1 S 0.640122 0.371280 1.359540 - - 2 S 0.161278 1.000000 - - 3 P 0.640122 1.000000 - + 1 S 1.87311370E+01 0.012730 0.022970 + 1 S 2.82539437E+00 0.090860 -0.008040 + 1 S 6.40121692E-01 0.371280 1.359540 + + 2 S 1.61277759E-01 1.000000 + + 3 P 6.40121692E-01 1.000000 + Summary of "nsp_sph_gc" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - C user specified 7 38 2s2p1d1f1g - O user specified 7 38 2s2p1d1f1g - H user specified 3 6 2s1p + C user specified 7 38 3s3p2d1f1g + O user specified 7 38 3s3p2d1f1g + H user specified 3 6 3s1p + library name resolved from: .nwchemrc + library file name is: + Basis "sp_cart_ngc" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 SP 16.750974 0.563760 0.017280 - 1 SP 2.888377 0.697710 0.122740 - 1 SP 0.690458 -0.270580 0.465120 - - 2 SP 16.750974 -0.144690 0.561240 - 2 SP 2.888377 -0.310140 0.148100 - 2 SP 0.690458 0.379360 0.020860 - - 3 SP 0.181398 1.000000 1.000000 - - 4 D 0.800000 0.601300 - 4 D 0.410000 -4.460090 - - 5 D 0.800000 -0.598260 - 5 D 0.410000 2.221790 - - 6 F 1.000000 1.000000 - - 7 G 0.610000 1.000000 - + 1 SP 1.67509736E+01 0.563760 0.017280 + 1 SP 2.88837746E+00 0.697710 0.122740 + 1 SP 6.90457504E-01 -0.270580 0.465120 + + 2 SP 1.67509736E+01 -0.144690 0.561240 + 2 SP 2.88837746E+00 -0.310140 0.148100 + 2 SP 6.90457504E-01 0.379360 0.020860 + + 3 SP 1.81397691E-01 1.000000 1.000000 + + 4 D 8.00000000E-01 0.601300 + 4 D 4.10000000E-01 -4.460090 + + 5 D 8.00000000E-01 -0.598260 + 5 D 4.10000000E-01 2.221790 + + 6 F 1.00000000E+00 1.000000 + + 7 G 6.10000000E-01 1.000000 + O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 SP 18.429363 0.740800 0.038170 - 1 SP 4.047421 0.326490 0.196640 - 1 SP 1.093837 -0.018620 0.441770 - - 2 SP 18.429363 -0.221310 0.409910 - 2 SP 4.047421 -0.188750 0.181200 - 2 SP 1.093837 -0.321320 0.034550 - - 3 SP 0.290629 1.000000 1.000000 - - 4 D 0.800000 0.011990 - 4 D 0.420000 0.177290 - - 5 D 0.800000 0.693090 - 5 D 0.420000 0.055850 - - 6 F 1.100000 1.000000 - - 7 G 0.620000 1.000000 - + 1 SP 1.84293633E+01 0.740800 0.038170 + 1 SP 4.04742081E+00 0.326490 0.196640 + 1 SP 1.09383698E+00 -0.018620 0.441770 + + 2 SP 1.84293633E+01 -0.221310 0.409910 + 2 SP 4.04742081E+00 -0.188750 0.181200 + 2 SP 1.09383698E+00 -0.321320 0.034550 + + 3 SP 2.90629023E-01 1.000000 1.000000 + + 4 D 8.00000000E-01 0.011990 + 4 D 4.20000000E-01 0.177290 + + 5 D 8.00000000E-01 0.693090 + 5 D 4.20000000E-01 0.055850 + + 6 F 1.10000000E+00 1.000000 + + 7 G 6.20000000E-01 1.000000 + H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 18.731137 0.012730 - 1 S 2.825394 0.090860 - 1 S 0.640122 0.371280 - - 2 S 18.731137 0.022970 - 2 S 2.825394 -0.008040 - 2 S 0.640122 1.359540 - - 3 S 0.161278 1.000000 - - 4 P 0.640122 1.000000 - + 1 S 1.87311370E+01 0.012730 + 1 S 2.82539437E+00 0.090860 + 1 S 6.40121692E-01 0.371280 + + 2 S 1.87311370E+01 0.022970 + 2 S 2.82539437E+00 -0.008040 + 2 S 6.40121692E-01 1.359540 + + 3 S 1.61277759E-01 1.000000 + + 4 P 6.40121692E-01 1.000000 + Summary of "sp_cart_ngc" -> "" (cartesian) @@ -525,72 +1019,75 @@ H user specified 4 6 3s1p + library name resolved from: .nwchemrc + library file name is: + Basis "sp_sph_ngc" -> "" (spherical) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 SP 16.750974 0.563760 0.017280 - 1 SP 2.888377 0.697710 0.122740 - 1 SP 0.690458 -0.270580 0.465120 - - 2 SP 16.750974 -0.144690 0.561240 - 2 SP 2.888377 -0.310140 0.148100 - 2 SP 0.690458 0.379360 0.020860 - - 3 SP 0.181398 1.000000 1.000000 - - 4 D 0.800000 0.601300 - 4 D 0.410000 -4.460090 - - 5 D 0.800000 -0.598260 - 5 D 0.410000 2.221790 - - 6 F 1.000000 1.000000 - - 7 G 0.610000 1.000000 - + 1 SP 1.67509736E+01 0.563760 0.017280 + 1 SP 2.88837746E+00 0.697710 0.122740 + 1 SP 6.90457504E-01 -0.270580 0.465120 + + 2 SP 1.67509736E+01 -0.144690 0.561240 + 2 SP 2.88837746E+00 -0.310140 0.148100 + 2 SP 6.90457504E-01 0.379360 0.020860 + + 3 SP 1.81397691E-01 1.000000 1.000000 + + 4 D 8.00000000E-01 0.601300 + 4 D 4.10000000E-01 -4.460090 + + 5 D 8.00000000E-01 -0.598260 + 5 D 4.10000000E-01 2.221790 + + 6 F 1.00000000E+00 1.000000 + + 7 G 6.10000000E-01 1.000000 + O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 SP 18.429363 0.740800 0.038170 - 1 SP 4.047421 0.326490 0.196640 - 1 SP 1.093837 -0.018620 0.441770 - - 2 SP 18.429363 -0.221310 0.409910 - 2 SP 4.047421 -0.188750 0.181200 - 2 SP 1.093837 -0.321320 0.034550 - - 3 SP 0.290629 1.000000 1.000000 - - 4 D 0.800000 0.011990 - 4 D 0.420000 0.177290 - - 5 D 0.800000 0.693090 - 5 D 0.420000 0.055850 - - 6 F 1.100000 1.000000 - - 7 G 0.620000 1.000000 - + 1 SP 1.84293633E+01 0.740800 0.038170 + 1 SP 4.04742081E+00 0.326490 0.196640 + 1 SP 1.09383698E+00 -0.018620 0.441770 + + 2 SP 1.84293633E+01 -0.221310 0.409910 + 2 SP 4.04742081E+00 -0.188750 0.181200 + 2 SP 1.09383698E+00 -0.321320 0.034550 + + 3 SP 2.90629023E-01 1.000000 1.000000 + + 4 D 8.00000000E-01 0.011990 + 4 D 4.20000000E-01 0.177290 + + 5 D 8.00000000E-01 0.693090 + 5 D 4.20000000E-01 0.055850 + + 6 F 1.10000000E+00 1.000000 + + 7 G 6.20000000E-01 1.000000 + H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 18.731137 0.012730 - 1 S 2.825394 0.090860 - 1 S 0.640122 0.371280 - - 2 S 18.731137 0.022970 - 2 S 2.825394 -0.008040 - 2 S 0.640122 1.359540 - - 3 S 0.161278 1.000000 - - 4 P 0.640122 1.000000 - + 1 S 1.87311370E+01 0.012730 + 1 S 2.82539437E+00 0.090860 + 1 S 6.40121692E-01 0.371280 + + 2 S 1.87311370E+01 0.022970 + 2 S 2.82539437E+00 -0.008040 + 2 S 6.40121692E-01 1.359540 + + 3 S 1.61277759E-01 1.000000 + + 4 P 6.40121692E-01 1.000000 + Summary of "sp_sph_ngc" -> "" (spherical) @@ -606,27 +1103,33 @@ Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + C2V symmetry detected + + ------ + auto-z + ------ + Looking for out-of-plane bends + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.00000000 0.00000000 -0.51450491 2 O 8.0000 0.00000000 0.00000000 0.66178036 3 H 1.0000 0.00000000 0.92724885 -1.10360673 4 H 1.0000 0.00000000 -0.92724885 -1.10360673 - + Atomic Mass ----------- - + C 12.000000 O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 31.9055692073 @@ -635,22 +1138,23138 @@ X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - util_version: stubbed out. Use 'make version' - in the util directory to build version info - - - NWCHEM Input Module + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.17629 + 2 Stretch 1 3 1.09856 + 3 Stretch 1 4 1.09856 + 4 Bend 2 1 3 122.42870 + 5 Bend 2 1 4 122.42870 + 6 Bend 3 1 4 115.14259 + 7 Torsion 2 1 3 4 180.00000 + 8 Torsion 2 1 4 3 180.00000 + 9 Torsion 3 1 2 4 180.00000 + 10 Torsion 2 4 1 3 180.00000 + 11 Torsion 3 2 1 4 180.00000 + 12 Torsion 2 3 1 4 180.00000 + + + XYZ format geometry + ------------------- + 4 + geometry + C 0.00000000 0.00000000 -0.51450491 + O 0.00000000 0.00000000 0.66178036 + H 0.00000000 0.92724885 -1.10360673 + H 0.00000000 -0.92724885 -1.10360673 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 O | 1 C | 2.22286 | 1.17629 + 3 H | 1 C | 2.07598 | 1.09856 + 4 H | 1 C | 2.07598 | 1.09856 + ------------------------------------------------------------------------------ + number of included internuclear distances: 3 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 O | 1 C | 3 H | 122.43 + 2 O | 1 C | 4 H | 122.43 + 3 H | 1 C | 4 H | 115.14 + ------------------------------------------------------------------------------ + number of included internuclear angles: 3 + ============================================================================== + + + + + Software version information + ---------------------------- + + module nwchem.F + ---------------- + nwchem.F,v 1.163 2009-03-09 22:03:48 d3p307 + + module config + -------------- + depend.c,v 1.6 2003-10-21 00:39:03 edo + makefile.h,v 1.579 2009-02-22 20:58:48 jhammond + da_rec_size.f,v 1.3 1995-07-17 01:03:33 gg502 + NTmakefile.h,v 1.12 2004-08-31 16:45:21 edo + nwchem_config_win32.h,v 1.24 2004-11-03 00:45:55 edo + TokenList.h,v 1.1 2000-07-27 15:54:43 bjohnson + NTmakelib.h,v 1.8 2000-11-25 15:34:51 bjohnson + makelib.h,v 1.51 2007-10-24 16:33:24 d3p852 + + module tools + ------------- + shared.files.c,v 1.14 2002-11-09 06:05:40 sohirata + stat.c,v 1.20.10.3 2007-08-30 18:19:44 manoj + ffflush.F,v 1.2 2002-10-07 16:51:51 d3h325 + disk.arrays.c,v 1.79.2.2 2007-03-24 01:19:28 manoj + env.c,v 1.1 1997-12-07 11:14:18 d3e129 + DistArrayDescrFactoryPort.h,v 1.1 2003-08-01 00:41:5 + DADFAxisInfo.h,v 1.1 2003-08-01 00:41:53 manoj + DADFDescriptor.h,v 1.1 2003-08-01 00:41:53 manoj + DistArrayDescriptor.h,v 1.1 2003-08-01 00:41:53 mano + DADFRegionInfo.h,v 1.1 2003-08-01 00:41:53 manoj + DADFTemplate.h,v 1.1 2003-08-01 00:41:53 manoj + DistArrayTemplate.h,v 1.1 2003-08-01 00:41:54 manoj + DistArrayTemplFactoryPort.h,v 1.1 2003-08-01 00:41:5 + test.F,v 1.64.2.11 2007-04-06 22:37:35 d3g293 + mir_perf1.F,v 1.1 2003-02-26 15:33:38 d3g293 + ghosts.F,v 1.1.2.1 2007-05-07 19:02:02 d3g293 + testmatmult.F,v 1.6 2005-11-23 10:25:18 manoj + ffflush.F,v 1.2 2002-10-07 16:50:05 d3h325 + pgtest.F,v 1.9 2005-11-23 10:25:18 manoj + merge.F,v 1.4 2000-05-25 01:09:19 d3h325 + testeig.F,v 1.10 2004-11-13 02:49:18 edo + pg2testmatmult.F,v 1.3.6.1 2007-04-25 21:49:59 manoj + perform.F,v 1.9 2000-05-25 01:09:20 d3h325 + mulmatpatch.F,v 1.6 2005-11-23 10:25:18 manoj + mir_perf2.F,v 1.1 2003-02-26 15:33:38 d3g293 + pg2test.F,v 1.6 2004-12-01 22:39:46 manoj + perfmod.F,v 1.4 2000-05-25 01:09:20 d3h325 + jacobi.F,v 1.9 2003-06-24 19:01:59 d3h325 + testspd.F,v 1.8 2004-11-12 22:19:10 edo + pgtestmatmult.F,v 1.2.6.1 2007-04-25 21:49:59 manoj + ndim.F,v 1.7 2005-11-23 10:25:18 manoj + perf.F,v 1.8 2005-01-12 02:07:10 manoj + testsolve.F,v 1.11 2006/03/20 20:02:29 manoj + scf.F,v 1.18 2007/03/23 19:24:36 d3g293 + timer.F,v 1.1 2005-03-08 23:58:03 d3g293 + ft-scf.F,v 1.1 2005-07-07 17:41:07 vinod + integ.F,v 1.1 2005-03-08 23:58:03 d3g293 + output.F,v 1.1 2005/03/08 23:58:03 d3g293 + adjust.c,v 1.10 2003-06-22 07:19:31 d3h325 + onesided.c,v 1.80.2.18 2007/12/18 22:22:27 d3g293 + base.h,v 1.40.2.4 2007/12/18 18:41:27 d3g293 + ga_dgemm.F,v 1.29 2000/11/04 01:46:31 d3h325 + ga_vampir.c,v 1.11.2.1 2006-12-22 13:05:21 manoj + DP.c,v 1.14 2003-02-18 00:24:32 manoj + matmul.c,v 1.60.4.1 2006-12-22 13:05:22 manoj + base.c,v 1.149.2.19 2007/12/18 18:42:20 d3g293 + global.util.c,v 1.48.6.6 2007-05-18 08:19:23 manoj + ga_vampir.fh,v 1.4 2004-08-17 07:50:03 manoj + ghosts.c,v 1.47.4.2 2007-05-02 16:23:39 d3g293 + decomp.c,v 1.9.6.2 2007-07-04 00:50:06 manoj + ga_profile.c,v 1.5 2005-07-21 08:13:26 manoj + rsg.f,v 1.7 2004-07-29 08:37:12 manoj + rsg.f,v 1.7 2004-07-29 08:37:12 manoj + datatypes.c,v 1.9.10.1 2006-12-14 13:24:47 manoj + matmul.h,v 1.15.4.1 2006-12-22 13:05:22 manoj + ga_vampir.h,v 1.8.2.2 2007-09-25 22:39:44 d3g293 + collect.c,v 1.23.2.5 2007-08-03 19:52:28 manoj + ga_diag.F,v 1.26 2004-10-19 22:39:20 edo + ga.h,v 1.60.2.8 2007-10-10 21:11:04 manoj + ga_lock.c,v 1.6 2002-01-18 19:52:12 vinod + scalapack.F,v 1.11 2006/10/13 16:15:17 d3g293 + matrix.c,v 1.7.8.11 2007/12/18 18:49:36 d3g293 + ga_profile.h,v 1.3 2005-07-21 08:14:30 manoj + nxtval.shm.c,v 1.9 2005-02-21 21:51:40 manoj + signals.c,v 1.3 2000-11-14 20:43:56 d3h325 + dscal.f,v 1.2 1995-02-02 23:24:08 d3g681 + daxpy.f,v 1.2 1995-02-02 23:24:05 d3g681 + blkdat240lin.f,v 1.2 1995-02-02 23:23:48 d3g681 + timer.f,v 1.2 1995-02-02 23:24:33 d3g681 + cscf.h,v 1.3 1995-02-02 23:23:54 d3g681 + grid.c,v 1.2 1995-02-02 23:24:11 d3g681 + cscf15.h,v 1.2 1995-02-02 23:23:56 d3g681 + cscf60lin.h,v 1.2 1995-02-02 23:24:04 d3g681 + scfblas.f,v 1.2 1995-02-02 23:24:29 d3g681 + output.f,v 1.2 1995-02-02 23:24:22 d3g681 + blkdat15.f,v 1.2 1995-02-02 23:23:47 d3g681 + blkdat60.f,v 1.2 1995-02-02 23:23:50 d3g681 + scf.f,v 1.3 1997-03-04 06:17:21 d3e129 + md.f,v 1.2 1995-02-02 23:24:18 d3g681 + diagon.f,v 1.2 1995-02-02 23:24:07 d3g681 + mxv_daxpy1.f,v 1.2 1995-02-02 23:24:19 d3g681 + random.c,v 1.2 1995-02-02 23:24:25 d3g681 + blkdat30.f,v 1.2 1995-02-02 23:23:49 d3g681 + blkdat120lin.f,v 1.2 1995-02-02 23:23:46 d3g681 + prtri.f,v 1.2 1995-02-02 23:24:24 d3g681 + cscf30.h,v 1.2 1995-02-02 23:23:59 d3g681 + mxv_fortran.f,v 1.2 1995-02-02 23:24:21 d3g681 + getmem.c,v 1.2 1995-02-02 23:24:10 d3g681 + mxv_dgemv.f,v 1.2 1995-02-02 23:24:20 d3g681 + cscf120lin.h,v 1.2 1995-02-02 23:23:55 d3g681 + cscf60.h,v 1.2 1995-02-02 23:24:02 d3g681 + ddot.f,v 1.2 1995-02-02 23:24:06 d3g681 + integ.f,v 1.2 1995-02-02 23:24:14 d3g681 + mc.f,v 1.2 1995-02-02 23:24:16 d3g681 + cscf240lin.h,v 1.2 1995-02-02 23:23:57 d3g681 + blkdat60lin.f,v 1.2 1995-02-02 23:23:52 d3g681 + jacobi.f,v 1.2 1995-02-02 23:24:15 d3g681 + ieeetrap.c,v 1.2 1995-02-02 23:24:12 d3g681 + maf.F,v 1.14 2003-07-10 19:19:28 d3h325 + string-util.c,v 1.2 1995-02-02 23:18:32 d3g681 + table.c,v 1.6 2000-10-13 23:18:18 d3h325 + maf2c.fh,v 1.6 2002-09-14 05:40:30 d3g001 + testc.c,v 1.5 1999-05-27 16:31:16 d3h325 + testf.F,v 1.6 1997-02-26 20:39:23 d3h325 + test-inquire.c,v 1.1 2002-09-14 05:40:30 d3g001 + test-coalesce.c,v 1.4 2002-09-14 05:40:30 d3g001 + fence.c,v 1.25.4.6 2007-08-30 19:17:02 manoj + armci_profile.h,v 1.5 2005-11-30 10:20:53 vinod + memlock.c,v 1.24.2.3 2007-08-29 17:32:32 manoj + armci_profile.c,v 1.8 2005-11-30 10:20:53 vinod + gpc.c,v 1.7.4.4 2007-06-13 00:44:01 vinod + semaphores.c,v 1.12 2005-03-10 19:11:23 vinodtippara + buffers.c,v 1.29.6.9 2007-07-02 05:16:50 d3p687 + armci.c,v 1.114.2.17 2007-08-30 22:58:18 manoj + acc.c,v 1.13 2006-09-13 23:43:36 andriy + mutex.c,v 1.24.10.1 2006-12-21 23:50:48 manoj + threads.c,v 1.1.2.5 2007-08-28 21:29:46 manoj + pack.c,v 1.36.10.1 2006-12-14 13:24:37 manoj + armcip.h,v 1.82.2.9 2007-08-29 17:32:31 manoj + shmalloc.c,v 1.10 2002-06-20 23:34:17 vinod + timer.c,v 1.3 2004-04-09 22:03:51 manoj + clusterinfo.c,v 1.36.2.3 2007-06-13 00:46:13 vinod + utils.h,v 1.1.2.3 2007-07-02 05:35:31 d3p687 + signaltrap.c,v 1.28 2005-05-13 19:06:40 vinod + aggregate.c,v 1.6 2003-10-22 22:12:14 d3h325 + memory.c,v 1.56.2.3 2007-04-25 23:49:55 d3p687 + message.c,v 1.58.6.4 2007-04-24 10:08:26 vinod + locks.h,v 1.28.2.4 2006-12-21 23:50:48 manoj + rmw.c,v 1.24.2.5 2007-08-29 17:32:47 manoj + vector.c,v 1.32.6.4 2007-08-29 17:32:32 manoj + bufalloc.c,v 1.2 2001-06-07 23:23:23 d3h325 + shmlimit.c,v 1.13 2000-10-11 21:37:01 d3h325 + groups.c,v 1.4.6.2 2007-08-15 08:37:16 manoj + kr_malloc.c,v 1.24 2006-09-12 23:21:21 andriy + shmem.c,v 1.87.2.2 2007-09-10 23:31:32 manoj + locks.c,v 1.15.6.1 2006-12-14 13:24:36 manoj + rtinfo.c,v 1.1 2003-03-20 00:57:27 d3h325 + request.c,v 1.74.2.11 2007-10-18 06:09:37 d3h325 + copy.h,v 1.86.2.6 2007-08-29 17:32:32 manoj + memlock.h,v 1.18 2004-09-21 17:26:23 manoj + shmtest.c,v 1.6 2003-10-22 22:12:21 d3h325 + ipctest.c,v 1.2 1999-07-28 00:47:55 d3h325 + test2.c,v 1.1.4.1 2007-05-29 19:36:23 manoj + perf_nb.c,v 1.3 2004-03-29 19:14:51 vinod + test_mt.c,v 1.1.2.1 2007-07-02 05:34:13 d3p687 + perf_aggr.c,v 1.7 2004-07-21 00:23:06 manoj + test_groups.c,v 1.3 2004-11-22 20:29:53 manoj + test.c,v 1.43.6.6 2007-08-30 22:59:27 manoj + gpctest.c,v 1.2.4.1 2007-06-13 00:44:01 vinod + testnotify.c,v 1.4 2003-08-21 22:51:12 d3h325 + perf.c,v 1.21 2006-09-12 23:21:21 andriy + shmtest.c,v 1.6 2003-10-22 22:12:21 d3h325 + ipctest.c,v 1.2 1999-07-28 00:47:55 d3h325 + test2.c,v 1.1.4.1 2007-05-29 19:36:23 manoj + perf_nb.c,v 1.3 2004-03-29 19:14:51 vinod + test_mt.c,v 1.1.2.1 2007-07-02 05:34:13 d3p687 + perf_aggr.c,v 1.7 2004-07-21 00:23:06 manoj + test_groups.c,v 1.3 2004-11-22 20:29:53 manoj + test.c,v 1.43.6.6 2007-08-30 22:59:27 manoj + gpctest.c,v 1.2.4.1 2007-06-13 00:44:01 vinod + testnotify.c,v 1.4 2003-08-21 22:51:12 d3h325 + perf.c,v 1.21 2006-09-12 23:21:21 andriy + cg.c,v 1.1.2.2 2007-07-05 15:29:56 vinod + testnotify.c,v 1.1.2.1 2007-06-20 17:42:09 vinod + simple.c,v 1.1.2.1 2007-06-20 17:41:40 vinod + simple.c,v 1.1.2.1 2007-06-20 17:42:20 vinod + gpctest.c,v 1.1.2.1 2007-06-20 17:41:57 vinod + multidma.c,v 1.1.2.1 2007-06-20 17:41:46 vinod + comdegree.c,v 1.1.2.1 2007-06-20 17:41:49 vinod + computation_impact.c,v 1.1.2.1 2007-06-20 17:42:13 v + armci_profile.c,v 1.8 2005-11-30 10:20:53 vinod + threads.c,v 1.1.2.5 2007-08-28 21:29:46 manoj + openib.c,v 1.4.2.9 2007-10-18 06:08:03 d3h325 + armci-vapi.h,v 1.21.2.1 2007-03-06 19:50:24 vinod + lapi2.c,v 1.18.2.3 2007-07-02 05:24:34 d3p687 + sockets.c,v 1.23.8.1 2007-02-09 17:10:18 andriy + dataserv.c,v 1.30.8.5 2007-07-02 05:18:13 d3p687 + message.c,v 1.58.6.4 2007-04-24 10:08:26 vinod + strided.c,v 1.117.2.6 2007-08-29 17:46:40 manoj + rmw.c,v 1.24.2.5 2007-08-29 17:32:47 manoj + vector.c,v 1.32.6.4 2007-08-29 17:32:32 manoj + armci_profile.h,v 1.5 2005-11-30 10:20:53 vinod + armcip.h,v 1.82.2.9 2007-08-29 17:32:31 manoj + utils.h,v 1.1.2.3 2007-07-02 05:35:31 d3p687 + locks.h,v 1.28.2.4 2006-12-21 23:50:48 manoj + copy.h,v 1.86.2.6 2007-08-29 17:32:32 manoj + memlock.h,v 1.18 2004-09-21 17:26:23 manoj + memlock.c,v 1.24.2.3 2007-08-29 17:32:32 manoj + semaphores.c,v 1.12 2005-03-10 19:11:23 vinodtippara + mutex.c,v 1.24.10.1 2006-12-21 23:50:48 manoj + locks.c,v 1.15.6.1 2006-12-14 13:24:36 manoj + fence.c,v 1.25.4.6 2007-08-30 19:17:02 manoj + buffers.c,v 1.29.6.9 2007-07-02 05:16:50 d3p687 + winshmem.c,v 1.20 2005-09-29 21:30:10 d3h325 + shmalloc.c,v 1.10 2002-06-20 23:34:17 vinod + memory.c,v 1.56.2.3 2007-04-25 23:49:55 d3p687 + shmlimit.c,v 1.13 2000-10-11 21:37:01 d3h325 + kr_malloc.c,v 1.24 2006-09-12 23:21:21 andriy + shmem.c,v 1.87.2.2 2007-09-10 23:31:32 manoj + x86copy.gcc,v 1.14 2003-02-06 18:49:36 manoj + gpc.c,v 1.7.4.4 2007-06-13 00:44:01 vinod + async.c,v 1.5 2002-12-18 18:25:33 vinod + regions.c,v 1.14.2.3 2007-10-05 16:51:51 manoj + armci.c,v 1.114.2.17 2007-08-30 22:58:18 manoj + pack.c,v 1.36.10.1 2006-12-14 13:24:37 manoj + timer.c,v 1.3 2004-04-09 22:03:51 manoj + clusterinfo.c,v 1.36.2.3 2007-06-13 00:46:13 vinod + noncont.c,v 1.3.2.2 2007-05-04 16:43:35 d3p687 + signaltrap.c,v 1.28 2005-05-13 19:06:40 vinod + aggregate.c,v 1.6 2003-10-22 22:12:14 d3h325 + groups.c,v 1.4.6.2 2007-08-15 08:37:16 manoj + request.c,v 1.74.2.11 2007-10-18 06:09:37 d3h325 + dlacpy.f,v 1.1.1.1 1999-05-28 00:46:53 d3h325 + shared.files.c,v 1.14 2002-11-09 06:05:40 sohirata + stat.c,v 1.20.10.3 2007-08-30 18:19:44 manoj + ffflush.F,v 1.2 2002-10-07 16:51:51 d3h325 + disk.arrays.c,v 1.79.2.2 2007-03-24 01:19:28 manoj + env.c,v 1.1 1997-12-07 11:14:18 d3e129 + DistArrayDescrFactoryPort.h,v 1.1 2003-08-01 00:41:5 + DADFAxisInfo.h,v 1.1 2003-08-01 00:41:53 manoj + DADFDescriptor.h,v 1.1 2003-08-01 00:41:53 manoj + DistArrayDescriptor.h,v 1.1 2003-08-01 00:41:53 mano + DADFRegionInfo.h,v 1.1 2003-08-01 00:41:53 manoj + DADFTemplate.h,v 1.1 2003-08-01 00:41:53 manoj + DistArrayTemplate.h,v 1.1 2003-08-01 00:41:54 manoj + DistArrayTemplFactoryPort.h,v 1.1 2003-08-01 00:41:5 + shared.files.c,v 1.14 2002-11-09 06:05:40 sohirata + stat.c,v 1.20.10.3 2007-08-30 18:19:44 manoj + ffflush.F,v 1.2 2002-10-07 16:51:51 d3h325 + disk.arrays.c,v 1.79.2.2 2007-03-24 01:19:28 manoj + env.c,v 1.1 1997-12-07 11:14:18 d3e129 + DistArrayDescrFactoryPort.h,v 1.1 2003-08-01 00:41:5 + DADFAxisInfo.h,v 1.1 2003-08-01 00:41:53 manoj + DADFDescriptor.h,v 1.1 2003-08-01 00:41:53 manoj + DistArrayDescriptor.h,v 1.1 2003-08-01 00:41:53 mano + DADFRegionInfo.h,v 1.1 2003-08-01 00:41:53 manoj + DADFTemplate.h,v 1.1 2003-08-01 00:41:53 manoj + DistArrayTemplate.h,v 1.1 2003-08-01 00:41:54 manoj + DistArrayTemplFactoryPort.h,v 1.1 2003-08-01 00:41:5 + makefile.h,v 1.124.2.12 2007-10-19 00:34:43 manoj + fence.c,v 1.25.4.6 2007-08-30 19:17:02 manoj + armci_profile.h,v 1.5 2005-11-30 10:20:53 vinod + memlock.c,v 1.24.2.3 2007-08-29 17:32:32 manoj + armci_profile.c,v 1.8 2005-11-30 10:20:53 vinod + gpc.c,v 1.7.4.4 2007-06-13 00:44:01 vinod + semaphores.c,v 1.12 2005-03-10 19:11:23 vinodtippara + buffers.c,v 1.29.6.9 2007-07-02 05:16:50 d3p687 + armci.c,v 1.114.2.17 2007-08-30 22:58:18 manoj + shmtest.c,v 1.6 2003-10-22 22:12:21 d3h325 + acc.c,v 1.13 2006-09-13 23:43:36 andriy + mutex.c,v 1.24.10.1 2006-12-21 23:50:48 manoj + threads.c,v 1.1.2.5 2007-08-28 21:29:46 manoj + ipctest.c,v 1.2 1999-07-28 00:47:55 d3h325 + test2.c,v 1.1.4.1 2007-05-29 19:36:23 manoj + pack.c,v 1.36.10.1 2006-12-14 13:24:37 manoj + perf_nb.c,v 1.3 2004-03-29 19:14:51 vinod + test_mt.c,v 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21:48:07 d3g681 + paw_ovlp.fh,v 1.7 2003-03-11 00:55:29 marat + cfockmul.fh,v 1.4 2000-07-14 23:47:57 bert + hdbm.h,v 1.2 1997-10-31 23:51:45 d3e129 + frac_occ.fh,v 1.1 2004-03-04 15:12:21 bylaska + checksum.h,v 1.2 1997-10-31 20:45:41 d3e129 + paw_pot_comp_data.fh,v 1.1 2003-02-15 00:24:29 marat + paw_gaunt.fh,v 1.2 2006-02-11 02:50:47 bylaska + bgj.fh,v 1.5 2000-09-20 14:10:34 bjohnson + paw_matrix_kin_data.fh,v 1.1 2003-02-11 00:48:17 mar + paw_utils.fh,v 1.2 2003-01-24 20:28:02 marat + paw_energy_ion_atom.fh,v 1.1 2003-02-11 21:11:30 mar + int_tim.fh,v 1.4 1994-09-25 08:03:56 d3e129 + geomP.fh,v 1.32 2009-01-12 19:20:07 bert + cuhf.fh,v 1.3 2004-12-03 22:39:55 bert + paw_ma.fh,v 1.1 2003-01-24 20:28:55 marat + paw_double_factorial.fh,v 1.1 2003-02-19 23:41:16 ma + paw_energy_hartree_atom.fh,v 1.1 2003-02-20 01:00:11 + hess_info.fh,v 1.13 2008-05-13 21:29:35 niri + paw_comp_charge_data.fh,v 1.7 2006-01-12 00:54:01 by + bas_exndcf_dec.fh,v 1.2 1996-01-23 08:34:09 d3e129 + pstat.fh,v 1.1 1994-07-14 21:33:26 gg502 + util_sgroup.fh,v 1.18 2007-08-16 19:30:31 d3p852 + cscf.fh,v 1.13 2002-04-08 19:52:06 edo + constants.fh,v 1.1 2000-04-04 18:08:17 d3j191 + stupid_mpi4.fh,v 1.4 2008-11-17 17:25:42 bylaska + int_nbf.fh,v 1.2 1999-07-14 00:28:40 d3e129 + bitops_funcs.fh,v 1.12 2005-05-26 00:23:57 edo + cscfps.fh,v 1.13 1997-04-25 00:00:46 d3g681 + hnd_pointers.fh,v 1.3 2006-11-16 18:22:19 jochen + paw_energy_vloc_atom.fh,v 1.1 2003-02-11 20:46:11 ma + paw_xc.fh,v 1.1 2003-02-21 21:09:38 marat + spcartP.fh,v 1.4 1997-11-07 01:46:08 d3e129 + stdio.fh,v 1.9 2004-12-01 01:59:04 edo + rel_consts.fh,v 1.3 1999-07-29 01:05:02 d3e129 + printlevels.fh,v 1.4 1995-02-02 18:09:48 d3g681 + numerical_constants.fh,v 1.4 1995-12-15 21:51:29 d3g + dftps.fh,v 1.4 2006-04-14 22:39:41 edo + integrate.fh,v 1.4 2005-01-30 07:16:18 bylaska + bas_exndcf_sfn.fh,v 1.2 1996-01-23 08:34:10 d3e129 + paw_force_data.fh,v 1.4 2003-03-17 23:13:18 marat + msgids.fh,v 1.153 2008-04-23 16:54:37 marat + geom.fh,v 1.46 2008-03-13 17:00:54 marat + itri.fh,v 1.4 1995-02-02 18:09:40 d3g681 + paw_gamma_function.fh,v 1.1 2003-02-19 23:41:16 mara + sym.fh,v 1.6 1997-03-23 23:07:16 d3g681 + paw_mult_data.fh,v 1.5 2003-02-27 02:19:25 bylaska + cosmo.fh,v 1.3 2004-07-23 21:22:35 bert + basdeclsP.fh,v 1.8 1999-12-30 21:58:17 mg201 + md_common.fh,v 1.88 2008-07-03 18:05:48 d3j191 + hnd_wleg.fh,v 1.1 2004-12-03 22:36:11 bert + bas_staticP.fh,v 1.10 1999-07-14 00:28:50 d3e129 + bas_ibs_sfn.fh,v 1.3 1999-07-08 19:10:50 d3e129 + bas_exndcf.fh,v 1.2 1996-01-23 08:34:07 d3e129 + util.fh,v 1.14 2008-02-12 17:56:24 marat + bq_params.fh,v 1.2 2008-04-22 21:59:58 niri + bitops.fh,v 1.2 1997-10-31 20:45:29 d3e129 + prop.fh,v 1.3 2004-12-08 23:57:39 bert + cint2esave.fh,v 1.3 2000-08-01 18:04:30 d3g681 + bas_ibs_dec.fh,v 1.3 1999-07-08 19:10:50 d3e129 + bgj_common.fh,v 1.1 1998-09-14 23:10:47 d3e129 + paw_energy_kin_atom.fh,v 1.1 2003-02-11 00:48:17 mar + paw_geom.fh,v 1.3 2003-02-21 02:32:38 bylaska + rtdb.cray.h,v 1.5 2004-01-19 19:08:36 edo + sh_order.fh,v 1.4 2004-12-03 22:36:52 bert + paw_ovlp_data.fh,v 1.11 2006-02-11 02:50:48 bylaska + context.fh,v 1.2 1995-02-02 23:21:58 d3g681 + moints_stats.fh,v 1.5 1997-08-08 07:15:35 rg240 + bitops_decls.fh,v 1.11 2005-05-26 00:23:57 edo + screened_op.fh,v 1.1 2001-08-19 21:11:18 bjohnson + candoP.fh,v 1.7 1998-10-20 23:44:23 windus + paw_hypergeom.fh,v 1.1 2003-02-19 23:41:16 marat + paw_energy_core_atom.fh,v 1.2 2003-02-21 18:38:45 ma + paw_matrix_comp_pot.fh,v 1.1 2003-02-14 19:55:07 mar + rtdb.fh,v 1.8 2008-05-06 19:32:42 marat + hnd_whermt.fh,v 1.3 2004-12-03 22:36:11 bert + atomdata.fh,v 1.1 2004-12-03 21:50:19 bert + dft_fdist.fh,v 1.1 2006-05-19 01:04:46 edo + rtdb.h,v 1.7 2004-08-13 11:23:27 edo + nwc_const.fh,v 1.9 2007-01-17 01:30:43 bert + geobasmapP.fh,v 1.4 1998-04-29 07:29:54 d3e129 + paw_spher_func.fh,v 1.2 2006-02-11 02:50:48 bylaska + cfock.fh,v 1.17 1996-09-19 01:09:15 d3g681 + schwarz.fh,v 1.3 1995-11-02 21:27:41 gg502 + apiP.fh,v 1.23 2000-05-23 21:59:09 d3g681 + bas_ibs.fh,v 1.3 1999-07-08 19:10:50 d3e129 + hnd_rys.fh,v 1.3 2004-07-21 16:24:36 bert + + module basis + ------------- + bas_input.F,v 1.67 2008-01-18 22:01:14 bert + bas.fh,v 1.28 2002-02-01 00:50:49 windus + testbasis.F,v 1.22 2003-10-17 22:54:18 carlfahl + basP.fh,v 1.14 1999-12-30 21:58:17 mg201 + bas_checksum.F,v 1.3 1999-07-14 00:28:50 d3e129 + ecpso_sfnP.fh,v 1.3 1999-07-27 18:25:33 windus + bas_contrib.F,v 1.3 2003-10-17 22:54:17 carlfahl + basis.F,v 1.125 2004-04-29 03:33:55 edo + bas_exndcf_dec.fh,v 1.2 1996-01-23 08:34:09 d3e129 + bas_exndcf_sfn.fh,v 1.2 1996-01-23 08:34:10 d3e129 + basdeclsP.fh,v 1.8 1999-12-30 21:58:17 mg201 + bas_blasP.F,v 1.12 2003-10-17 22:54:17 carlfahl + bas_staticP.fh,v 1.10 1999-07-14 00:28:50 d3e129 + bas_starP.fh,v 1.1 2001-12-05 21:26:29 bert + bas_ibs_sfn.fh,v 1.3 1999-07-08 19:10:50 d3e129 + bas_exndcf.fh,v 1.2 1996-01-23 08:34:07 d3e129 + newbasis.F,v 1.2 1995-02-02 23:09:33 d3g681 + bas_blas.F,v 1.4 2004-03-15 20:28:16 edo + libcheck.F,v 1.5 2001-12-14 19:20:35 bert + bas_ibs_dec.fh,v 1.3 1999-07-08 19:10:50 d3e129 + basisP.F,v 1.24 2003-10-17 22:54:18 carlfahl + baslibraryP.fh,v 1.3 1998-02-12 22:27:35 d3e129 + compare.F,v 1.3 2002-01-02 21:54:04 bert + ecpso_decP.fh,v 1.3 1999-07-27 18:25:32 windus + geobasmapP.fh,v 1.4 1998-04-29 07:29:54 d3e129 + bas_vec_info.F,v 1.7 2003-10-17 22:54:17 carlfahl + bas_ibs.fh,v 1.3 1999-07-08 19:10:50 d3e129 + + module geom + ------------ + geom_numcore.F,v 1.7 2003-02-20 17:22:00 edo + geom_3d.F,v 1.10 2004-11-29 15:58:51 bylaska + geomP.fh,v 1.32 2009-01-12 19:20:07 bert + geom_print_ecce.F,v 1.6 2003-10-17 22:55:06 carlfahl + geom_2d.F,v 1.5 1999-07-14 00:28:57 d3e129 + geom_1d.F,v 1.7 2003-10-27 23:24:04 marat + geom_input.F,v 1.191 2009-03-09 21:47:38 d3p307 + geom.fh,v 1.46 2008-03-13 17:00:54 marat + geom_hnd.F,v 1.48 2009-01-12 19:20:08 bert + geom_getsym.F,v 1.2 2006-06-06 01:30:37 edo + geom.F,v 1.149 2008-08-03 00:27:45 jhammond + geom_checksum.F,v 1.3 1999-07-14 00:28:58 d3e129 + geom_input2.F,v 1.8 1999-07-28 00:41:33 d3e129 + geomhnd.fh,v 1.2 1999-07-28 00:41:33 d3e129 + geom_fragment.fh,v 1.1 2004-02-01 22:03:50 sohirata + geom_fragment.F,v 1.5 2005-12-20 18:59:53 edo + geom_fragment.F,v 1.5 2005-12-20 18:59:53 edo + geom_fragment.F,v 1.5 2005-12-20 18:59:53 edo + geom_fragment.F,v 1.5 2005-12-20 18:59:53 edo + + module inp + ----------- + test.F,v 1.3 1995-04-17 21:32:52 gg502 + inp_irange.F,v 1.5 1997-11-04 10:02:28 d3e129 + inpP.fh,v 1.8 1999-07-08 19:10:55 d3e129 + c_inp.c,v 1.7 2003-08-13 16:45:43 edo + hnd_rdfree.F,v 1.5 2003-10-17 22:55:17 carlfahl + test_ilist.F,v 1.1 1995-04-17 23:39:14 gg502 + inp.F,v 1.50 2008-10-23 20:19:43 d3p307 + inp_ilist.F,v 1.4 2004-01-14 00:25:07 marat + + module input + ------------- + get_inp_file.F,v 1.17 2007-12-05 01:31:40 d3p307 + input_parse.F,v 1.88 2009/02/03 22:49:53 niri + input_mem.F,v 1.5 2000-04-13 17:32:05 hvd + input_set.F,v 1.16 2003-10-17 22:55:18 carlfahl + memory_input.F,v 1.9 2003-10-17 22:55:18 carlfahl + input_title.F,v 1.9 2004-08-25 01:08:47 marat + speech_input.F,v 1.3 2003-10-17 22:55:18 carlfahl + memory_def.F,v 1.29 2008-06-20 20:22:35 d3p307 + + module pstat + ------------- + pstat_free.F,v 1.7 2005-08-19 19:17:39 edo + pstat_consts.fh,v 1.1 1994-07-14 21:33:29 gg502 + pstat.fh,v 1.1 1994-07-14 21:33:26 gg502 + pstat_pr_han.F,v 1.2 2004-12-01 02:15:26 edo + pstat_alloc.F,v 1.2 1996-10-22 08:31:14 d3g681 + pstatP.fh,v 1.3 2004-10-15 01:59:42 edo + pstat_init.F,v 1.3 1995-02-02 23:20:56 d3g681 + pstat_off.F,v 1.11 2004-10-15 01:59:42 edo + pstat_on.F,v 1.11 2004-10-15 01:59:42 edo + pstat_pr_all.F,v 1.8 2004-12-16 23:02:14 edo + pstat_term.F,v 1.1 1995-12-13 01:36:36 d3g681 + pstat_pr_det.F,v 1.4 2004-12-01 02:15:26 edo + + module rtdb + ------------ + context.h,v 1.4 1999-11-13 03:00:36 bjohnson + test.F,v 1.6 2004-08-13 11:23:27 edo + davetest.F,v 1.5 2003-10-17 22:58:15 carlfahl + cntx.F,v 1.3 1995-02-02 23:21:56 d3g681 + rtdb_f2c.c,v 1.26 2008-05-19 17:16:38 marat + rtdb_seq.c,v 1.26 2008-08-19 00:12:17 d3p307 + mpool.h,v 1.1 1995-03-31 01:55:32 d3g681 + memmove.c,v 1.1 1995-03-31 01:55:27 d3g681 + ipsc_lseek.c,v 1.1 1995-03-31 01:55:23 d3g681 + hash.c,v 1.1 1995-03-31 01:55:03 d3g681 + hash.h,v 1.1 1995-03-31 01:55:06 d3g681 + compat.h,v 1.1 1995-03-31 01:54:50 d3g681 + page.h,v 1.1 1995-03-31 01:55:34 d3g681 + hash_buf.c,v 1.1 1995-03-31 01:55:12 d3g681 + hash_log2.c,v 1.1 1995-03-31 01:55:16 d3g681 + db.c,v 1.1 1995-03-31 01:54:52 d3g681 + realloc.c,v 1.1 1995-03-31 01:55:36 d3g681 + mkstemp.c,v 1.1 1995-03-31 01:55:30 d3g681 + db.h,v 1.1 1995-03-31 01:54:54 d3g681 + extern.h,v 1.1 1995-03-31 01:54:59 d3g681 + hsearch.c,v 1.1 1995-03-31 01:55:21 d3g681 + search.h,v 1.1 1995-03-31 01:55:43 d3g681 + hash_page.c,v 1.1 1995-03-31 01:55:18 d3g681 + hash_bigkey.c,v 1.1 1995-03-31 01:55:09 d3g681 + rjhtest.c,v 1.1 1995-03-31 01:55:40 d3g681 + cdefs.h,v 1.1 1995-03-31 01:54:48 d3g681 + rjhmisc.h,v 1.1 1995-03-31 01:55:38 d3g681 + hash_func.c,v 1.1 1995-03-31 01:55:14 d3g681 + misc.h,v 1.2 1995-02-02 23:22:03 d3g681 + context.c,v 1.5 1995-02-02 23:21:57 d3g681 + rtdb.c,v 1.24 2008-05-19 17:16:38 marat + rtdbtest.c,v 1.6 2004-08-12 15:26:24 edo + context_f2c.c,v 1.9 2003-08-13 17:11:35 edo + hdbm.c,v 1.8 2004-02-11 02:27:36 edo + hdbm.h,v 1.2 1997-10-31 23:51:45 d3e129 + primes.c,v 1.2 1997-10-31 23:51:45 d3e129 + test.c,v 1.3 1997-10-31 23:51:46 d3e129 + words.c,v 1.2 1997-10-31 23:51:46 d3e129 + interact.c,v 1.4 1995-02-02 23:22:02 d3g681 + testgr.F,v 1.1 2004-10-27 22:58:50 edo + rtdb.cray.h,v 1.5 2004-01-19 19:08:36 edo + context.fh,v 1.2 1995-02-02 23:21:58 d3g681 + rtdb.fh,v 1.8 2008-05-06 19:32:42 marat + rtdb.h,v 1.7 2004-08-13 11:23:27 edo + + module task + ------------ + task_input.F,v 1.57 2009/02/04 06:23:53 niri + task.F,v 1.96 2009/03/05 18:10:29 d3p975 + task_save_state.F,v 1.10 2003-10-17 22:58:26 carlfah + task_num_grad.F,v 1.40 2008-03-03 20:09:05 niri + task_hessian.F,v 1.26 2008-09-29 20:28:16 edo + task_dntmc.F,v 1.1 2006-03-10 01:24:48 windus + task_freq.F,v 1.18 2003-10-17 22:58:26 carlfahl + task_optimize.F,v 1.31 2009/02/03 22:50:20 niri + task_optimize.F,v 1.31 2009/02/03 22:50:20 niri + task_optimize.F,v 1.31 2009/02/03 22:50:20 niri + task_thermo.F,v 1.5 2003-10-17 22:58:26 carlfahl + task_et.F,v 1.14 2004-12-18 00:56:10 bert + task_energy.F,v 1.53 2009-02-04 01:17:17 niri + task_dynamics.F,v 1.11 2008-07-18 00:34:29 jhammond + task_gradient.F,v 1.61 2009-02-04 01:17:18 niri + task_gradient.F,v 1.61 2009-02-04 01:17:18 niri + task_vscf.F,v 1.5 2006-02-14 00:14:49 bert + task_rfcf.F 2009/05/20 bojana + + module symmetry + ---------------- + sym_op_cname.F,v 1.5 2000-11-05 19:23:14 d3g681 + deter3.F,v 1.1 1995-10-10 06:17:35 d3g681 + sym_g_sym.F,v 1.5 2003-10-17 22:58:25 carlfahl + sym_g_sym.F,v 1.5 2003-10-17 22:58:25 carlfahl + sym_g_sym.F,v 1.5 2003-10-17 22:58:25 carlfahl + sym_num_ops.F,v 1.2 1999-07-14 00:29:11 d3e129 + sym_get_cart.F,v 1.2 1999-07-14 00:29:11 d3e129 + sym_irrepname.F,v 1.2 2003-10-27 23:18:59 marat + sym_map.F,v 1.9 2003-10-17 22:58:25 carlfahl + gensym.f,v 1.9 2000-10-23 23:37:50 windus + wrcell.F,v 1.1 2003-10-17 22:37:08 carlfahl + spgen.F,v 1.5 2003-10-17 22:58:24 carlfahl + cross_prod.F,v 1.1 1995-12-13 01:28:02 d3g681 + sym_pr_ctab.F,v 1.2 2003-10-17 22:58:25 carlfahl + sym_tr_bs_op.F,v 1.1 1995-12-13 01:28:46 d3g681 + sym_mo_adapt.F,v 1.17 2003-10-17 22:58:25 carlfahl + sym_sh_pair.F,v 1.6 2003-10-17 22:58:25 carlfahl + sym_sh_pair.F,v 1.6 2003-10-17 22:58:25 carlfahl + sym_inv_op.F,v 1.5 2003-10-17 22:58:25 carlfahl + sym_grp_name.F,v 1.3 2003-10-17 22:58:25 carlfahl + sym_ops_get.F,v 1.5 1999-07-14 00:29:11 d3e129 + sym_op_type.F,v 1.5 2003-10-17 22:58:25 carlfahl + sym.fh,v 1.6 1997-03-23 23:07:16 d3g681 + sym_char_tab.F,v 1.7 2003-10-17 22:58:24 carlfahl + sym_op_clsfy.F,v 1.4 2003-10-17 22:58:25 carlfahl + sym_apply_op.F,v 1.8 1999-07-14 00:29:10 d3e129 + sym_bs_irrep.F,v 1.4 2003-10-17 22:58:24 carlfahl + sym_nwc.F,v 1.21 2006-06-06 01:30:41 edo + dctr.f,v 1.2 1999-07-27 21:06:57 d3e129 + sym_cent_map.F,v 1.3 2003-10-17 22:58:24 carlfahl + sym_geom_prj.F,v 1.5 2003-10-17 22:58:25 carlfahl + sym_pr_ops.F,v 1.2 2003-10-17 22:58:25 carlfahl + dosymops.F,v 1.7 2003-10-17 22:58:24 carlfahl + sym_pr_all.F,v 1.3 1999-07-14 00:29:12 d3e129 + sym_abelian.F,v 1.9 2008-09-26 12:07:36 jhammond + sym_put_geom.F,v 1.7 2003-10-17 22:58:25 carlfahl + ludcmp.F,v 1.1 2003-10-17 22:38:35 carlfahl + sym_op_mtab.F,v 1.1 1995-12-13 01:28:33 d3g681 + sym_bas_op.F,v 1.8 2003-10-17 22:58:24 carlfahl + sym_sym.F,v 1.9 2004-09-07 06:11:52 windus + opprint.f,v 1.4 1995-12-15 12:13:04 d3g681 + mprint.f,v 1.3 1995-12-15 12:13:03 d3g681 + sym_mo_ap_op.F,v 1.3 2003-10-17 22:58:25 carlfahl + graveyard.F,v 1.1 1995-10-10 06:17:36 d3g681 + sym_vec_sym.F,v 1.6 2003-10-28 19:51:26 edo + sym_ap_cart.F,v 1.2 1999-07-14 00:29:10 d3e129 + + module util + ------------ + ga_it_orth.F,v 1.7 2003-10-17 22:58:34 carlfahl + line_search.F,v 1.13 2003-10-17 22:58:35 carlfahl + ga_iter_diag.F,v 1.11 2003-10-17 22:58:34 carlfahl + util_allocga.F,v 1.1 2006-09-28 17:42:34 edo + util_test.F,v 1.1 2003-03-08 01:58:14 sohirata + sgi_flush6.c,v 1.2 1999-07-27 21:00:19 d3e129 + util_rtdb_speak.F,v 1.2 1997-10-31 20:45:38 d3e129 + ibm_cputime.c,v 1.3 1995-07-10 22:47:37 d3e129 + nxtask.F,v 1.2 2004-10-21 01:36:52 edo + util_getarg.F,v 1.10 2005-05-26 00:23:57 edo + ga_matpow.F,v 1.12 2005-10-27 00:15:15 edo + nw_inp_from_file.F,v 1.13 2007-08-21 17:20:07 d3p852 + gather.f,v 1.2 1997-10-31 20:45:32 d3e129 + mk_fit_xf.F,v 1.7 2003-10-17 22:58:35 carlfahl + print_center.F,v 1.3 1995-02-02 18:09:46 d3g681 + util_io.F,v 1.3 2008-04-14 22:04:21 marat + stpr_sjacobi.F,v 1.3 2007-02-24 17:33:43 edo + util_patch_test.F,v 1.1 2003-03-08 01:58:13 sohirata + util_nwchemrc.F,v 1.6 2000-10-17 23:12:15 edo + icopy.f,v 1.3 1997-10-31 20:45:33 d3e129 + bgj.fh,v 1.5 2000-09-20 14:10:34 bjohnson + input_echo.F,v 1.1 1996-07-26 16:43:39 d3g681 + util_wallsec.F,v 1.7 2004-02-10 17:34:18 edo + util_cpusec.F,v 1.29 2008-10-23 20:19:08 d3p307 + speechclient.c,v 1.2 1997-10-31 20:45:35 d3e129 + ftest.F,v 1.2 1997-10-31 20:45:42 d3e129 + md5.c,v 1.2 1997-10-31 20:45:42 d3e129 + checksum.h,v 1.2 1997-10-31 20:45:41 d3e129 + mdglobal.h,v 1.2 1997-10-31 20:45:44 d3e129 + mddriver.c,v 1.2 1997-10-31 20:45:43 d3e129 + md5.h,v 1.2 1997-10-31 20:45:43 d3e129 + md5wrap.c,v 1.7 2003-08-13 18:06:11 edo + scatter.f,v 1.2 1997-10-31 20:45:34 d3e129 + util_gnxtval.c,v 1.1 2004-03-27 01:33:27 edo + linux_cpu.c,v 1.4 1999-11-30 21:37:04 edo + bgj.F,v 1.9 2003-10-17 22:58:34 carlfahl + linux_random.c,v 1.1 1997-05-03 18:45:31 d3e129 + ffflush.F,v 1.4 2005-05-26 00:23:57 edo + ga_orthog.F,v 1.14 2007-10-15 23:32:44 bert + util_md.F,v 1.47 2007-04-26 23:24:40 d3j191 + util_cflush.c,v 1.1 2004-10-06 05:16:45 edo + atoi.F,v 1.1 1997-03-24 02:00:35 gg502 + util_job.F,v 1.5 1999-06-10 16:52:59 d3g681 + util_jacobi.F,v 1.5 2003-10-17 22:58:35 carlfahl + util_jacobi.F,v 1.5 2003-10-17 22:58:35 carlfahl + output.f,v 1.9 2000-10-23 23:37:51 windus + output.f,v 1.9 2000-10-23 23:37:51 windus + output.f,v 1.9 2000-10-23 23:37:51 windus + dfill.f,v 1.3 1995-02-02 18:09:20 d3g681 + linux_gnu_trap.c,v 1.1 1999-07-01 09:30:39 d3e129 + util_sgroup.fh,v 1.18 2007-08-16 19:30:31 d3p852 + util_legal.F,v 1.54 2009-03-09 22:30:58 niri + error.F,v 1.9 2000-04-10 12:05:34 hvd + bitops_funcs.fh,v 1.12 2005-05-26 00:23:57 edo + util_speak.c,v 1.10 2003-08-13 18:06:11 edo + ga_it_lsolve.F,v 1.16 2008-11-06 20:01:42 jhammond + ga_ran_fill.F,v 1.4 2002-01-30 01:10:38 windus + ga_mat2col.F,v 1.5 2003-10-17 22:58:34 carlfahl + int_2c_ga.F,v 1.5 2003-10-17 22:58:35 carlfahl + stdio.fh,v 1.9 2004-12-01 01:59:04 edo + sread.F,v 1.2 2006-01-10 01:06:29 edo + seq_output.F,v 1.3 2003-10-17 22:58:35 carlfahl + seq_output.F,v 1.3 2003-10-17 22:58:35 carlfahl + seq_output.F,v 1.3 2003-10-17 22:58:35 carlfahl + util_pack.F,v 1.17 2003-10-17 22:58:35 carlfahl + printlevels.fh,v 1.4 1995-02-02 18:09:48 d3g681 + util_getenv.F,v 1.7 2004-01-19 18:19:11 edo + dec_fpe.f,v 1.2 1997-10-31 20:45:31 d3e129 + numerical_constants.fh,v 1.4 1995-12-15 21:51:29 d3g + ecce_print.h,v 1.4 2002-09-24 16:45:50 windus + ifill.f,v 1.4 1995-02-02 18:09:39 d3g681 + msgids.fh,v 1.153 2008-04-23 16:54:37 marat + util_wall_remain.c,v 1.16 2008-07-22 18:07:22 bert + dabssum.F,v 1.1 1995-04-11 19:00:10 rg240 + ga_get_diag.F,v 1.6 2003-10-17 22:58:34 carlfahl + ga_list.F,v 1.5 2004-01-31 22:44:56 d3j191 + mabyte_fill.F,v 1.1 1997-04-29 18:04:54 d3e129 + util_ndim_test.F,v 1.2 2003-03-08 02:09:16 sohirata + itri.fh,v 1.4 1995-02-02 18:09:40 d3g681 + util_test_lu.F,v 1.1 2003-03-08 01:58:14 sohirata + ga_mix.F,v 1.5 2003-10-17 22:58:34 carlfahl + ceccemoprint.fh,v 1.2 1999-07-27 21:00:18 d3e129 + nxtval_ga.F,v 1.4 2003-10-17 22:58:35 carlfahl + udp.c,v 1.2 1997-10-31 20:45:36 d3e129 + idamin.f,v 1.1 1998-04-26 18:59:35 bernhold + ga_extra.F,v 1.2 2003-10-27 23:21:00 marat + ga_orth_vec.F,v 1.1 1995-12-13 01:37:32 d3g681 + util.fh,v 1.14 2008-02-12 17:56:24 marat + util_sleep.c,v 1.5 2003-08-13 20:22:23 edo + linux_shift.F,v 1.4 2005-05-26 00:23:57 edo + get_density.F,v 1.2 2003-10-17 22:58:35 carlfahl + ecce_print.c,v 1.18 2003-08-13 18:06:11 edo + movecs_ecce.F,v 1.2 2003-10-17 22:58:35 carlfahl + util_file_copy.c,v 1.12 2003-08-13 18:06:11 edo + corr_mk_ref.F,v 1.15 2009-02-06 14:37:45 jhammond + bitops.fh,v 1.2 1997-10-31 20:45:29 d3e129 + ma_print.F,v 1.1 2003-01-30 19:34:17 edo + banner.f,v 1.3 1995-02-02 18:09:16 d3g681 + util_pname.F,v 1.7 2008-05-13 16:19:09 jhammond + util_pname.F,v 1.7 2008-05-13 16:19:09 jhammond + speechserver.c,v 1.2 1997-10-31 20:45:35 d3e129 + util_system.c,v 1.13 2006-10-27 17:53:15 edo + cfileprefix.fh,v 1.4 2002-08-30 00:57:53 edo + two_ind_trn.F,v 1.3 2003-10-17 22:58:35 carlfahl + util_perf_test.F,v 1.3 2005-05-26 00:23:57 edo + util_date.c,v 1.8 2003-08-13 18:06:11 edo + macx_trapfpe.c,v 1.2 2006-08-28 22:36:18 edo + bgj_common.fh,v 1.1 1998-09-14 23:10:47 d3e129 + ga_normf.F,v 1.1 1998-02-02 15:57:40 bernhold + util_file_name.F,v 1.40 2008-05-20 17:46:34 marat + ga_it_proj.F,v 1.3 2003-10-17 22:58:34 carlfahl + dsum.f,v 1.2 2003-03-20 19:53:05 edo + ga_complex_diag.F,v 1.6 1999-07-27 21:00:18 d3e129 + ga_asymmetr.c,v 1.3 2004-12-08 23:49:10 bert + dgefa.f,v 1.1 2003-03-20 20:45:30 edo + util_mirror.F,v 1.5 2006-04-04 23:26:47 d3p307 + util_rtdb_state.F,v 1.2 2003-10-17 22:58:35 carlfahl + freeze_input.F,v 1.5 2003-10-25 16:23:19 edo + ga_screen.F,v 1.7 2000-11-03 00:43:28 edo + win32_cpu.c,v 1.2 2001-06-28 00:16:13 edo + testecce.F,v 1.2 1997-10-31 20:45:36 d3e129 + swrite.F,v 1.1 2003-10-17 21:58:52 carlfahl + util_file_unlink.c,v 1.6 2003-08-13 18:06:11 edo + util_print.F,v 1.16 2003-10-17 22:58:35 carlfahl + bitops_decls.fh,v 1.11 2005-05-26 00:23:57 edo + ga_it2.F,v 1.15 2008-08-18 03:08:45 jhammond + moeig_read.F,v 1.2 1999-08-06 21:35:36 d3g681 + dgewr.F,v 1.3 2003-10-17 22:58:34 carlfahl + cproject.fh,v 1.4 1995-02-02 18:09:18 d3g681 + fortchar.c,v 1.9 2003-08-13 18:06:11 edo + util_flush.F,v 1.22 2005-05-27 01:51:05 edo + util_ma.F,v 1.2 2008-08-03 00:24:59 jhammond + testsolve.F,v 1.13 2003-10-17 22:58:35 carlfahl + util_md_sockets.c,v 1.12 2006-12-01 18:59:33 edo + ksr_cputime.c,v 1.1 1995-07-10 17:02:12 d3e129 + linux_setfpucw.c,v 1.12 2005-10-11 23:53:46 edo + nwc_const.fh,v 1.9 2007-01-17 01:30:43 bert + smd_data.fh,v 1.1 2008/10/01 22:32:29 marat + util_md_c.c,v 1.2 2007-08-17 22:36:35 d3p852 + ga_local_mdot.F,v 1.12 2008-11-06 21:37:36 jhammond + util_dra_test.F,v 1.4 2007-10-30 22:04:25 bylaska + ga_maxelt.F,v 1.9 2000-11-03 00:43:27 edo + util_ch_brd.F,v 1.5 2005-07-21 01:59:35 edo + printcommon.fh,v 1.6 1997-04-23 01:29:34 d3g681 + ga_lkain_2cpl3.F,v 1.4 2007-10-31 18:58:18 bert + indint.F,v 1.1 1997-03-24 02:00:36 gg502 + util_host.c,v 1.6 2003-08-13 18:06:11 edo + util_random.F,v 1.21 2003-10-17 22:58:35 carlfahl + ga_trace_dg.F,v 1.3 2003-10-17 22:58:34 carlfahl + util_sgroup.F,v 1.48 2009/04/13 22:13:17 d3p852 + util_test_eig.F,v 1.1 2003-03-08 01:58:14 sohirata + ga_pcg_min.F,v 1.4 2006-07-14 19:26:00 edo + util_ga_test.F,v 1.2 2007-10-30 18:15:34 d3p307 + util_transpose.F,v 1.1 2003-10-17 21:57:16 carlfahl + errquit.F,v 1.21 2008-02-12 17:56:24 marat + errquit.F,v 1.21 2008-02-12 17:56:24 marat + dabsmax.F,v 1.4 1997-06-03 21:45:37 d3e129 + ieeetrap.c,v 1.7 2000-01-06 20:13:00 d3g681 + + module peigs + ------------- + teslamch.f,v 1.3 1999-07-28 00:39:15 d3e129 + xerbla.f,v 1.2 1999-07-28 00:39:16 d3e129 + xerbla.f,v 1.2 1999-07-28 00:39:16 d3e129 + p_copy_matrix.c,v 1.2 1999-07-28 00:39:12 d3e129 + wilk3.c,v 1.2 1999-07-28 00:39:15 d3e129 + wilk2.c,v 1.5 1999-11-04 22:43:39 d3g270 + geneig_la.c,v 1.2 1999-07-28 00:39:11 d3e129 + tsterr.c,v 1.2 1999-07-28 00:39:15 d3e129 + tri_test.c,v 1.6 1999-11-04 22:43:38 d3g270 + slamch.f,v 1.2 1999-07-28 00:39:15 d3e129 + geneig2.c,v 1.6 1999-07-28 00:39:11 d3e129 + dlamch.f,v 1.2 1999-07-28 00:39:11 d3e129 + tim_com.c,v 1.2 1999-07-28 00:39:15 d3e129 + gendrv.F,v 1.3 1999-07-28 00:39:11 d3e129 + lsame.f,v 1.2 1999-07-28 00:39:11 d3e129 + p_copy_col.c,v 1.2 1999-07-28 00:39:11 d3e129 + cmbbfr1.h,v 1.8 1999-07-28 00:39:02 d3e129 + datasizes.h,v 1.2 1999-07-28 00:39:02 d3e129 + mxcombv1.F,v 1.9 1999-07-28 00:39:03 d3e129 + mxbrod.F,v 1.4 1999-07-28 00:39:02 d3e129 + defines.h,v 1.2 1999-07-28 00:39:02 d3e129 + maxx.F,v 1.2 1999-07-28 00:39:02 d3e129 + mxsubs.h,v 1.2 1999-07-28 00:39:03 d3e129 + sum.F,v 1.4 1999-07-28 00:39:06 d3e129 + peigs_dgop.F,v 1.5 1999-07-28 00:39:03 d3e129 + mxsubs.F,v 1.15 2003-10-29 04:49:31 edo + clustr_inv.h,v 1.2 1999-07-28 00:39:17 d3e129 + defines.h,v 1.2 1999-07-28 00:39:17 d3e129 + timing.h,v 1.2 1999-07-28 00:39:18 d3e129 + blas_lapack.h,v 1.25 2005-07-26 06:06:52 edo + globalp.c.h,v 1.4 2000-02-28 21:56:02 d3g270 + peigs_types.h,v 1.7 2005-10-16 19:43:57 edo + blas_lapackf.h,v 1.9 2002-04-23 18:37:22 edo + mxm5x_f.c,v 1.2 1999-07-28 00:39:07 d3e129 + pdsptri_f.c,v 1.3 1999-07-28 00:39:09 d3e129 + sonenorm_f.c,v 1.2 1999-07-28 00:39:09 d3e129 + ortho_f.c,v 1.3 2004-10-20 16:25:55 edo + choleski_f.c,v 1.3 2005-10-16 19:43:50 edo + mxm25_f.c,v 1.3 1999-07-28 00:39:07 d3e129 + bortho_f.c,v 1.3 2004-10-20 16:25:55 edo + inverse_f.c,v 1.2 1999-07-28 00:39:07 d3e129 + onenorm_f.c,v 1.2 1999-07-28 00:39:08 d3e129 + mxm88_f.c,v 1.2 1999-07-28 00:39:08 d3e129 + pdspgv_f.c,v 1.3 1999-07-28 00:39:08 d3e129 + pdspev_f.c,v 1.3 1999-07-28 00:39:08 d3e129 + pdspgvx_f.c,v 1.3 1999-07-28 00:39:09 d3e129 + pdspevx_f.c,v 1.3 1999-07-28 00:39:08 d3e129 + residual_f.c,v 1.2 1999-07-28 00:39:09 d3e129 + tresid_f.c,v 1.2 1999-07-28 00:39:09 d3e129 + resid_f.c,v 1.2 1999-07-28 00:39:09 d3e129 + ga_pdspev.F,v 1.2 1999-07-28 00:39:18 d3e129 + neblw2.F,v 1.4 1999-07-28 00:39:50 d3e129 + sheapsort.f,v 1.4 1999-07-28 00:39:50 d3e129 + damax.f,v 1.4 1999-07-28 00:39:44 d3e129 + samax.f,v 1.4 1999-07-28 00:39:50 d3e129 + dgetavec4.F,v 1.1 2000-02-28 21:43:14 d3g270 + dgetavec.F,v 1.17 2000-10-24 18:41:39 d3g270 + dspgv2.f,v 1.4 1999-07-28 00:39:49 d3e129 + types1.f,v 1.3 2000-10-24 18:41:40 d3g270 + types.f,v 1.2 1999-07-28 00:39:51 d3e129 + dgetavec3.f,v 1.3 2000-10-24 18:41:39 d3g270 + slaebz.F,v 1.3 2003-09-05 22:24:32 edo + dlaebz2.F,v 1.4 2003-09-05 22:24:32 edo + dcmpgamma.f,v 1.2 1999-07-28 00:39:44 d3e129 + slaebz2.F,v 1.3 2003-09-05 22:24:32 edo + dqdbisec.f,v 1.2 1999-07-28 00:39:49 d3e129 + sneblw2.F,v 1.4 1999-07-28 00:39:51 d3e129 + xstop.f,v 1.4 1999-07-28 00:39:51 d3e129 + dgetavec2.f,v 1.3 2000-10-24 18:41:39 d3g270 + dstebz3.F,v 1.9 2002-04-23 18:37:22 edo + sstebz3.F,v 1.10 2003-09-05 22:24:32 edo + dspevx2.F,v 1.7 2002-04-18 20:34:31 d3g270 + xerbl2.f,v 1.4 1999-07-28 00:39:51 d3e129 + pairup.f,v 1.5 1999-07-28 00:39:50 d3e129 + menode.f,v 1.3 1999-07-28 00:39:50 d3e129 + heapsort.f,v 1.3 1999-07-28 00:39:50 d3e129 + clustrf3.c,v 1.3 1999-07-28 00:39:20 d3e129 + tresid.c,v 1.9 1999-11-05 06:47:05 d3g270 + clustrxx30.c,v 1.3 1999-07-28 00:39:21 d3e129 + ortho2.c,v 1.1 2000-03-22 20:00:26 d3g270 + ortho.c,v 1.6 2004-10-20 16:25:58 edo + pstein44.c,v 1.3 1999-07-28 00:39:35 d3e129 + pdsptri.c,v 1.6 2000-10-24 18:25:52 d3g270 + inv_it3.c,v 1.9 2000-05-22 23:11:06 d3g270 + clustrf5.c,v 1.16 2003-12-31 02:14:32 nwchem + sort.c,v 1.3 2000-10-24 18:25:55 d3g270 + reducemap.c,v 1.3 2000-02-28 21:41:48 d3g270 + mxm5x.c,v 1.5 2005-10-16 19:43:57 edo + mapchk.c,v 1.2 1999-07-28 00:39:25 d3e129 + choleski9.c,v 1.8 2005-10-16 19:43:57 edo + pstein5.c,v 1.15 2000-10-24 18:25:54 d3g270 + forLU.c,v 1.2 1999-07-28 00:39:23 d3e129 + mapdif1.c,v 1.3 2004-10-20 18:05:34 edo + pdspev_c.c,v 1.9 2000-10-24 18:25:51 d3g270 + conjug22.c,v 1.5 2000-10-24 18:25:48 d3g270 + memreq_f.c,v 1.7 1999-10-28 17:11:13 d3g270 + lu_mxm2.c,v 1.4 2005-10-16 19:43:57 edo + pstein3.c,v 1.3 1999-07-28 00:39:34 d3e129 + mgs5.c,v 1.12 2000-10-24 18:25:49 d3g270 + util.c,v 1.5 2002-05-17 19:10:01 d3g270 + exit.c,v 1.6 2000-10-24 18:25:48 d3g270 + sorteig.c,v 1.4 2000-02-28 21:41:48 d3g270 + mdiff1.c,v 1.2 1999-07-28 00:39:26 d3e129 + resid.c,v 1.4 1999-07-28 00:39:35 d3e129 + ci_entry.c,v 1.5 2000-10-24 18:25:47 d3g270 + de_sym.c,v 1.6 2000-10-24 18:25:48 d3g270 + onenorm.c,v 1.2 1999-07-28 00:39:28 d3e129 + gmax.c,v 1.3 2000-10-24 18:25:48 d3g270 + matmax.c,v 1.2 1999-07-28 00:39:26 d3e129 + clustrf4.c,v 1.10 1999-07-28 00:39:21 d3e129 + pdspevx.c,v 1.43 2004-10-26 15:48:58 edo + pscale.c,v 1.8 2004-10-20 17:52:26 edo + pstebz11.c,v 1.7 2004-10-20 17:52:26 edo + pdspeval.c,v 1.4 2004-10-19 21:55:10 edo + clustrfix.c,v 1.11 2003-12-31 02:14:32 nwchem + mdif2b.c,v 1.2 1999-07-28 00:39:26 d3e129 + peigs_cmod.f,v 1.4 1999-07-28 00:39:31 d3e129 + soluf.c,v 1.4 2000-10-24 18:25:54 d3g270 + clustrxx33.c,v 1.3 1999-07-28 00:39:22 d3e129 + pmmLUL.c,v 1.2 1999-07-28 00:39:33 d3e129 + qsort.c,v 1.2 1999-07-28 00:39:35 d3e129 + pipe_fut.c,v 1.3 2000-10-24 18:25:52 d3g270 + mgscs.c,v 1.13 2005-10-16 19:43:57 edo + pxerbla.c,v 1.4 2005-10-16 19:43:57 edo + treesort3.c,v 1.3 2000-10-24 18:25:55 d3g270 + pmmlsl2.c,v 1.3 2000-10-24 18:25:53 d3g270 + pstein4.c,v 1.16 2000-10-24 18:25:53 d3g270 + tred22.c,v 1.8 2005-10-16 19:43:57 edo + peigs_dlasq1.c,v 1.9 2000-10-24 21:23:14 d3g270 + pdspgv_c.c,v 1.6 2000-10-24 18:25:51 d3g270 + mxm25.c,v 1.5 2000-10-24 18:25:50 d3g270 + mxm88.c,v 1.4 2005-10-16 19:43:57 edo + pgexit.c,v 1.3 1999-07-28 00:39:33 d3e129 + exit2.c,v 1.2 1999-07-28 00:39:23 d3e129 + shellsort.c,v 1.3 2000-02-28 21:41:48 d3g270 + chol_bcst.c,v 1.5 2000-02-28 21:41:43 d3g270 + mapdif.c,v 1.3 2004-10-20 18:05:34 edo + peigs_tldlfact.c,v 1.8 2004-10-20 17:52:26 edo + xerbla.c,v 1.3 2004-10-20 16:25:58 edo + b_ortho.c,v 1.7 2004-10-20 16:25:58 edo + clustrxx31.c,v 1.3 1999-07-28 00:39:22 d3e129 + pstebz10.c,v 1.31 2004-10-20 17:52:26 edo + pdcomplex.c,v 1.3 1999-07-28 00:39:29 d3e129 + residual.c,v 1.4 2000-10-24 18:25:54 d3g270 + clustrxx99.c,v 1.3 1999-07-28 00:39:23 d3e129 + inv_it44.c,v 1.3 1999-07-28 00:39:24 d3e129 + pdsptri2.c,v 1.3 1999-07-28 00:39:31 d3e129 + memreq.c,v 1.21 2000-02-28 21:41:45 d3g270 + mgs4.c,v 1.3 2000-02-28 21:41:45 d3g270 + clustrxx3.c,v 1.6 1999-07-28 00:39:21 d3e129 + sfnorm.c,v 1.6 2000-10-24 18:25:54 d3g270 + inverse.c,v 1.6 2005-10-16 19:43:57 edo + inv_it6.c,v 1.3 1999-07-28 00:39:25 d3e129 + pdspgvx.c,v 1.9 2000-10-24 18:25:52 d3g270 + pmmLSL.c,v 1.4 2000-10-24 18:25:52 d3g270 + sonenorm.c,v 1.5 1999-07-28 00:39:36 d3e129 + mdiff2.c,v 1.2 1999-07-28 00:39:26 d3e129 + mxm_ll1.c,v 1.4 2005-10-16 19:43:57 edo + forLL.c,v 1.2 1999-07-28 00:39:23 d3e129 + memreq2.c,v 1.3 1999-07-28 00:39:26 d3e129 + pstebz9.c,v 1.9 1999-07-28 00:39:34 d3e129 + soort.c,v 1.2 1999-07-28 00:39:36 d3e129 + memreq_eval.c,v 1.3 1999-07-28 00:39:27 d3e129 + pdiff.c,v 1.3 1999-07-28 00:39:29 d3e129 + + module perfm + ------------- + perfm_end.F,v 1.7 2006-05-12 00:10:58 edo + perfm_flop.F,v 1.2 2004-10-18 20:32:06 edo + perfm_start.F,v 1.7 2006-05-19 01:04:49 edo + perfm.fh,v 1.4 2006-04-26 00:04:52 edo + + module bq + ---------- + bq_data.fh,v 1.2 2005-04-13 02:02:01 marat + bq_rtdb.F,v 1.3 2005-04-06 19:53:06 edo + bq_main.F,v 1.6 2008-04-22 21:59:58 niri + bq_input.F,v 1.8 2006-10-06 06:56:59 marat + bq_params.fh,v 1.2 2008-04-22 21:59:58 niri + bq_data.F,v 1.12 2008-03-18 18:10:11 marat + + module cons + ------------ + cons_params.fh,v 1.1 2004-04-02 02:36:16 marat + cons_data.F,v 1.3 2004-09-21 19:12:09 marat + cons_data.fh,v 1.7 2004-09-21 19:12:09 marat + cons_rtdb.F,v 1.4 2005-11-22 20:28:02 marat + cons_utils.F,v 1.18 2004-11-29 22:16:58 marat + cons_input.F,v 1.14 2004-09-21 19:12:09 marat + + module blas + ------------ + dscal.f,v 1.3 1997-03-17 21:21:02 d3e129 + dger.f,v 1.3 1997-03-17 21:20:58 d3e129 + daxpy.f,v 1.3 1997-03-17 21:20:45 d3e129 + ztrmv.f,v 1.3 2000-10-25 22:50:08 windus + zher2.f,v 1.3 2000-10-25 22:50:08 windus + zgemv.f,v 1.2 1997-03-17 21:21:51 d3e129 + zgeru.f,v 1.1 2002-01-19 04:49:57 edo + ztrsv.f,v 1.3 2000-10-25 22:50:08 windus + dtrsv.f,v 1.3 2000-10-25 22:50:08 windus + dcabs1.f,v 1.2 1997-03-17 21:20:46 d3e129 + dgemm.orig.f,v 1.2 1997-03-17 21:20:53 d3e129 + dsyr2k.f,v 1.2 1997-03-17 21:21:23 d3e129 + zdotu.f,v 1.2 2002-01-19 04:49:57 edo + dsyr2.f,v 1.3 2000-10-25 22:50:08 windus + dsyr.f,v 1.1 2004-11-14 04:43:34 edo + zher2k.f,v 1.2 1997-03-17 21:22:01 d3e129 + dznrm2.f,v 1.2 1997-03-17 21:21:35 d3e129 + zhemm.f,v 1.2 1997-03-17 21:21:55 d3e129 + dsymm.f,v 1.2 1997-03-17 21:21:18 d3e129 + dzasum.f,v 1.1 2002-01-19 04:49:57 edo + ztrsm.f,v 1.2 1997-03-17 21:22:12 d3e129 + zdscal.f,v 1.2 1997-03-17 21:21:47 d3e129 + zswap.f,v 1.2 1997-03-17 21:22:06 d3e129 + dsyrk.f,v 1.5 1997-03-17 21:21:25 d3e129 + zgemm.f,v 1.2 1997-03-17 21:21:48 d3e129 + zcopy.f,v 1.2 1997-03-17 21:21:44 d3e129 + dgemm.F,v 1.1 2006-05-03 23:56:45 edo + dspr.f,v 1.4 2000-10-25 22:50:08 windus + zherk.f,v 1.2 1997-03-17 21:22:03 d3e129 + dnrm2.f,v 1.3 1997-03-17 21:21:00 d3e129 + dsymv.f,v 1.2 1997-03-17 21:21:20 d3e129 + zaxpy.f,v 1.2 1997-03-17 21:21:42 d3e129 + xerbla.F,v 1.1 2003-10-17 21:41:15 carlfahl + zdotc.f,v 1.2 1997-03-17 21:21:46 d3e129 + dspmv.f,v 1.3 1997-03-17 21:21:04 d3e129 + dasum.f,v 1.3 1997-03-17 21:20:44 d3e129 + dswap.f,v 1.3 1997-03-17 21:21:16 d3e129 + ddot.f,v 1.3 1997-03-17 21:20:51 d3e129 + zhemv.f,v 1.2 1997-03-17 21:21:57 d3e129 + zgerc.f,v 1.2 1997-03-17 21:21:53 d3e129 + ztrmm.f,v 1.2 1997-03-17 21:22:07 d3e129 + idamax.f,v 1.3 1997-03-17 21:21:38 d3e129 + lsame.f,v 1.3 1997-03-17 21:21:40 d3e129 + zscal.f,v 1.2 1997-03-17 21:22:05 d3e129 + drot.f,v 1.3 1997-03-17 21:21:01 d3e129 + dgemv.f,v 1.3 1997-03-17 21:20:55 d3e129 + dtrmm.f,v 1.3 1997-03-17 21:21:27 d3e129 + dcopy.f,v 1.3 1997-03-17 21:20:49 d3e129 + dtrmv.f,v 1.4 2000-10-25 22:50:08 windus + dtrsm.f,v 1.3 1997-03-17 21:21:32 d3e129 + saxpy.f,v 1.3 1997-03-17 21:22:22 d3e129 + strmm.f,v 1.3 1997-03-17 21:23:00 d3e129 + cher2.f,v 1.1 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2002-01-19 05:31:01 edo + ssyev.f,v 1.2 1997-03-17 21:28:37 d3e129 + sormbr.f,v 1.3 1997-03-17 21:28:12 d3e129 + slarfb.f,v 1.3 1997-03-17 21:27:22 d3e129 + ssterf.f,v 1.2 1997-03-17 21:28:35 d3e129 + sgelqf.f,v 1.3 1997-03-17 21:26:40 d3e129 + slaev2.f,v 1.3 1997-03-17 21:27:04 d3e129 + sbdsqr.f,v 1.3 1997-03-17 21:26:32 d3e129 + slaset.f,v 1.3 1997-03-17 21:27:38 d3e129 + sgelq2.f,v 1.3 1997-03-17 21:26:38 d3e129 + slasq1.f,v 1.1 2001-10-09 00:19:29 edo + slacon.f,v 1.3 1997-03-17 21:26:58 d3e129 + slabrd.f,v 1.3 1997-03-17 21:26:56 d3e129 + clanhe.f,v 1.1 1997-03-17 21:44:04 d3e129 + ssygs2.f,v 1.2 1997-03-17 21:28:39 d3e129 + sgebal.f,v 1.1 2004-05-14 15:43:08 edo + slasrt.f,v 1.1 1997-03-17 21:43:46 d3e129 + slauu2.f,v 1.3 1997-03-17 21:27:51 d3e129 + slassq.f,v 1.3 1997-03-17 21:27:42 d3e129 + slansp.f,v 1.3 1997-03-17 21:27:15 d3e129 + clasr.f,v 1.1 1997-03-17 21:44:16 d3e129 + strti2.f,v 1.1 1997-03-17 21:44:35 d3e129 + chetd2.f,v 1.1 1997-03-17 21:43:57 d3e129 + sgetrf.f,v 1.3 1997-03-17 21:26:52 d3e129 + sgeqr2.f,v 1.3 1997-03-17 21:26:41 d3e129 + ssteqr.f,v 1.2 1997-03-17 21:28:32 d3e129 + cpotrf.f,v 1.1 1997-03-17 21:44:21 d3e129 + cladiv.f,v 1.1 1997-03-17 21:44:03 d3e129 + sorglq.f,v 1.3 1997-03-17 21:28:03 d3e129 + sorg2r.f,v 1.3 1997-03-17 21:27:56 d3e129 + ssygst.f,v 1.2 1997-03-17 21:28:41 d3e129 + sorg2l.f,v 1.2 1997-03-17 21:27:55 d3e129 + sgesv.f,v 1.3 1997-03-17 21:26:45 d3e129 + shseqr.f,v 1.1 2004-05-14 15:43:08 edo + clarfg.f,v 1.1 1997-03-17 21:44:07 d3e129 + slaruv.f,v 1.3 1997-03-17 21:27:33 d3e129 + chseqr.f,v 1.1 2002-01-19 05:31:01 edo + + module NWints + -------------- + intp_2e2c.F,v 1.9 2003-10-17 22:53:42 carlfahl + intbdd_init4c.F,v 1.2 2000-06-06 20:27:25 windus + intd_1e3ov.F,v 1.8 2008-11-11 17:49:23 jhammond + int_l1e3ov.F,v 1.13 2003-10-17 22:53:42 carlfahl + intp_txyz.F,v 1.5 2004-12-03 22:34:32 bert + intp_mpole.F,v 1.10 2003-10-17 22:53:42 carlfahl + int_giaoh11.F,v 1.2 2004-12-03 22:34:31 bert + int_pgen1e.F,v 1.10 2003-10-17 22:53:42 carlfahl + int_mem.F,v 1.12 2003-10-17 22:53:42 carlfahl + intdd_2e4c.F,v 1.9 2004-12-03 22:34:32 bert + intpd_2e2c.F,v 1.5 2004-12-03 22:34:32 bert + int_func_c.F,v 1.7 2003-10-17 22:53:41 carlfahl + int_acc.F,v 1.15 2003-02-07 22:52:24 edo + intd_1eh1.F,v 1.19 2003-10-17 22:53:42 carlfahl + int_vstat1e.F,v 1.2 2003-10-17 22:53:42 carlfahl + int_1eelec.F,v 1.3 2004-12-03 22:34:31 bert + int_l1eke.F,v 1.11 2003-10-17 22:53:42 carlfahl + intp_mpolel.F,v 1.5 2003-10-17 22:53:42 carlfahl + int_tim.fh,v 1.4 1994-09-25 08:03:56 d3e129 + int_1er.F,v 1.2 2003-10-17 22:53:41 carlfahl + int_angmom.F,v 1.1 2006-11-16 18:21:36 jochen + int_projpole.F,v 1.13 2003-10-17 22:53:42 carlfahl + intd_1eov.F,v 1.16 2003-10-17 22:53:42 carlfahl + intbdd_2e4c.F,v 1.4 2004-12-03 22:34:31 bert + intpd_1eov.F,v 1.6 2004-12-03 22:34:32 bert + int_init.F,v 1.68 2007-08-14 22:50:11 niri + intd_init.F,v 1.32 2004-12-03 22:34:31 bert + apispP.fh,v 1.3 1996-10-11 10:10:15 d3e129 + int_nbf.fh,v 1.2 1999-07-14 00:28:40 d3e129 + intd_2e2c.F,v 1.10 2004-12-03 22:34:31 bert + int_giaos10.F,v 1.2 2004-12-03 22:34:31 bert + intp_1e1cpe.F,v 1.10 2003-10-17 22:53:42 carlfahl + intpd_1e1cpe.F,v 1.6 2003-10-17 22:53:43 carlfahl + int_1epxvpe.F,v 1.3 2003-10-17 22:53:41 carlfahl + int_1estv.F,v 1.12 2005-04-01 02:44:45 marat + int_l1eall.F,v 1.18 2003-10-17 22:53:42 carlfahl + int_l1eh1.F,v 1.9 2003-10-17 22:53:42 carlfahl + int_giaos100.F,v 1.1 2006-11-16 18:21:36 jochen + intp_1eov.F,v 1.12 2003-10-17 22:53:42 carlfahl + intd_2e3c.F,v 1.9 2004-12-03 22:34:31 bert + intpd_mpolel.F,v 1.6 2004-12-03 22:34:32 bert + int_l1eov.F,v 1.10 2003-10-17 22:53:42 carlfahl + intbd_init4c.F,v 1.2 1997-06-26 00:36:32 d3e129 + int_chk_sh.F,v 1.8 1999-07-14 00:28:39 d3e129 + int_veloc.F,v 1.1 2006-11-16 18:21:36 jochen + int_l2e3c.F,v 1.16 2008-11-11 17:49:22 jhammond + int_mpolel.F,v 1.5 2003-10-17 22:53:42 carlfahl + intd_1eke.F,v 1.7 2003-10-17 22:53:42 carlfahl + intdd_2e2c.F,v 1.4 2004-12-03 22:34:32 bert + intp_2e3ct.F,v 1.5 2003-10-17 22:53:42 carlfahl + int_giao_2e.F,v 1.2 2007-10-15 23:36:52 bert + int_giaotv10.F,v 1.2 2005-07-19 17:48:14 bert + int_2e3c.F,v 1.23 2008-11-11 17:49:21 jhammond + int_hf1sp.F,v 1.19 2003-10-17 22:53:42 carlfahl + intpd_1epe.F,v 1.5 2003-10-17 22:53:43 carlfahl + intbd_2e4c.F,v 1.14 2004-12-03 22:34:31 bert + intdd_2e3c.F,v 1.4 2004-12-03 22:34:32 bert + int_dso.F,v 1.1 2004-12-03 22:34:31 bert + int_canon.F,v 1.4 1998-12-10 23:48:09 d3e129 + intd_mpolel.F,v 1.6 2004-12-03 22:34:31 bert + intp_1epe.F,v 1.11 2003-10-17 22:53:42 carlfahl + intdd_1eov.F,v 1.7 2003-10-17 22:53:42 carlfahl + int_giaoh01.F,v 1.2 2004-12-03 22:34:31 bert + intp_2e3c.F,v 1.10 2003-10-17 22:53:42 carlfahl + int_term.F,v 1.20 2003-10-17 22:53:42 carlfahl + int_pso.F,v 1.1 2004-12-03 22:34:31 bert + numb_qP.fh,v 1.7 1997-06-17 19:25:58 d3e129 + int_mpole.F,v 1.15 2003-10-17 22:53:42 carlfahl + intpd_1eke.F,v 1.6 2004-12-03 22:34:32 bert + exact_mem.F,v 1.48 2008-02-01 17:27:40 jhammond + exactd_mem.F,v 1.39 2005-04-05 19:32:58 marat + int_2e2c.F,v 1.20 2003-10-21 23:22:24 edo + cando_sp.F,v 1.41 2003-10-17 22:53:41 carlfahl + int_1cg.F,v 1.14 2003-10-17 22:53:41 carlfahl + intd_1eso.F,v 1.4 2003-10-17 22:53:42 carlfahl + intso_1e.F,v 1.4 2003-10-17 22:53:43 carlfahl + int_l2e4c.F,v 1.24 2008-11-11 17:49:22 jhammond + int_l2e2c.F,v 1.15 2008-10-14 15:43:49 jhammond + int_2e4c.F,v 1.42 2008-11-11 17:49:21 jhammond + int_1e3ov.F,v 1.18 2003-10-17 22:53:41 carlfahl + int_dipvel.F,v 1.1 2006-11-16 18:21:36 jochen + int_giaol10.F,v 1.2 2004-12-03 22:34:31 bert + candoP.fh,v 1.7 1998-10-20 23:44:23 windus + int_1epvpe.F,v 1.3 2003-10-17 22:53:41 carlfahl + intpd_2e3ct.F,v 1.6 2004-12-03 22:34:32 bert + intd_2e4c.F,v 1.21 2005-07-01 00:02:47 bert + int_chk_init.F,v 1.4 1998-12-10 23:48:10 d3e129 + intdd_init.F,v 1.13 2005-03-07 23:52:14 edo + intb_2e4c.F,v 1.27 2008-11-11 17:49:23 jhammond + intb_init4c.F,v 1.11 1999-07-14 00:28:40 d3e129 + intd_1epot.F,v 1.2 2005-04-04 23:33:51 marat + int_l1epe.F,v 1.10 2003-10-17 22:53:42 carlfahl + int_lgen1e.F,v 1.16 2003-10-17 22:53:42 carlfahl + int_nint.F,v 1.7 2003-10-17 22:53:42 carlfahl + intpd_2e3c.F,v 1.6 2004-12-03 22:34:32 bert + intdd_1eecp1.F,v 1.5 2003-10-21 23:22:24 edo + apiP.fh,v 1.23 2000-05-23 21:59:09 d3g681 + intdd_1eh1.F,v 1.12 2003-10-17 22:53:42 carlfahl + intp_1eke.F,v 1.11 2003-10-17 22:53:42 carlfahl + conbuf2_der.F,v 1.3 2003-10-17 22:54:11 carlfahl + shells.f,v 1.4 2004-09-13 19:50:47 edo + big_service.F,v 1.1 2003-10-17 22:22:15 carlfahl + derivat.f,v 1.7 2005-02-23 00:58:23 edo + convert.f,v 1.2 1999-07-29 01:05:48 d3e129 + gencon.f,v 1.9 2004-09-13 19:50:47 edo + prepint.f,v 1.18 2007-01-22 18:46:28 bert + precalc2.F,v 1.34 2008-10-23 02:18:26 niri + d_datlog.F,v 1.1 2003-10-17 22:23:20 carlfahl + time.f,v 1.7 1999-07-29 01:05:50 d3e129 + trobsa.F,v 1.7 2004-09-13 19:50:48 edo + rt123.F,v 1.9 2003-10-17 22:54:11 carlfahl + transfor.F,v 1.1 2003-10-17 22:25:40 carlfahl + assemblx.f,v 1.13 2004-09-13 19:50:47 edo + spec_destiny.F,v 1.17 2000-10-23 23:37:43 windus + cshneg.f,v 1.1 1995-10-30 20:57:36 d3e129 + texas_face.F,v 1.76 2007-01-17 01:29:25 bert + num_diff.f,v 1.2 1999-07-29 01:05:48 d3e129 + amshift.f,v 1.9 2004-09-13 19:50:47 edo + texas_stubs.F,v 1.5 2003-10-17 22:54:12 carlfahl + screened_op.F,v 1.2 2003-10-17 22:54:11 carlfahl + spec_calcint.F,v 1.2 2004-09-13 19:50:47 edo + destdul.f,v 1.2 1999-07-29 01:05:48 d3e129 + test_calc2.f,v 1.10 2000-10-25 22:50:07 windus + lab_reorder.f,v 1.9 1998-07-31 21:27:52 d3g681 + screened_op.fh,v 1.1 2001-08-19 21:11:18 bjohnson + spec_block.F,v 1.34 2004-09-13 19:50:47 edo + memoha.f,v 1.9 2004-09-13 19:50:47 edo + abcd.F,v 1.2 2003-04-22 16:43:14 edo + getmem.F,v 1.8 2005-07-01 00:44:22 edo + uniq_pairs.F,v 1.11 1999-07-29 01:05:50 d3e129 + zeroint.f,v 1.5 2004-09-13 19:50:48 edo + missing.f,v 1.2 1997-06-06 21:12:12 pg481 + texas_hf.F,v 1.38 2004-09-13 19:50:47 edo + hnd_txyz.F,v 1.3 2004-07-21 16:24:36 bert + hnd_init_1eelec.F,v 1.2 2005-04-27 00:23:52 marat + hnd_whermt.F,v 1.3 2004-12-03 22:36:11 bert + hnd_initdd.F,v 1.4 2004-07-21 16:24:35 bert + hnd_tol.fh,v 1.2 1999-01-22 19:01:18 windus + hnd_elfder.F,v 1.3 2004-12-03 22:36:10 bert + hnd_sd_ij.F,v 1.4 2004-07-21 16:24:36 bert + hnd_oechrg.F,v 1.2 2007-10-15 23:37:24 bert + hnd_jkbcdf.F,v 1.2 2007-10-15 23:37:24 bert + hnd_sxyz.F,v 1.4 2004-12-03 22:36:11 bert + hnd_dipxyz.F,v 1.1 2006-11-16 18:22:19 jochen + hnd_init_dip.F,v 1.1 2006-11-16 18:22:19 jochen + hnd_giaoh01.F,v 1.2 2004-12-03 22:36:10 bert + hnd_pso.F,v 1.1 2004-12-03 22:36:11 bert + hnd_giagnm.F,v 1.2 2007-10-15 23:37:24 bert + hnd_giahnd.F,v 1.2 2007-10-15 23:37:24 bert + hnd_tvd_ij.F,v 1.6 2004-07-22 16:31:41 edo + hnd_init_pso.F,v 1.2 2005-07-05 19:31:41 bert + hnd_pointers.fh,v 1.3 2006-11-16 18:22:19 jochen + hnd_dd1emem.F,v 1.7 2004-07-21 16:24:33 bert + hnd_giao_1emem.F,v 1.2 2005-07-05 19:31:41 bert + hnd_wleg.F,v 1.1 2004-12-03 22:36:11 bert + hnd_initd.F,v 1.2 2004-07-21 16:24:35 bert + hnd_dipder.F,v 1.5 2004-12-03 22:36:10 bert + hnd_giaos100.F,v 1.1 2006-11-16 18:22:19 jochen + hnd_1emem.F,v 1.5 2004-07-21 16:24:33 bert + hnd_stvint.F,v 1.8 2004-12-03 22:36:11 bert + hnd_d1emem.F,v 1.2 2004-07-21 16:24:33 bert + hnd_giao_init.F,v 1.1 2004-07-21 16:24:34 bert + hnd_wleg.fh,v 1.1 2004-12-03 22:36:11 bert + hnd_init_1emtpl.F,v 1.1 2004-12-03 22:36:10 bert + hnd_giaol10.F,v 1.2 2004-12-03 22:36:10 bert + hnd_giaspd.F,v 1.2 2007-10-15 23:37:24 bert + hnd_dderij.F,v 1.4 2004-07-21 16:24:33 bert + hnd_init.F,v 1.4 2004-12-03 22:36:10 bert + hnd_giaotv10.F,v 1.2 2004-12-03 22:36:10 bert + hnd_rt123.F,v 1.2 2004-07-21 16:24:36 bert + hnd_init_dso.F,v 1.3 2005-07-05 19:31:41 bert + hnd_giaoh11.F,v 1.3 2007-10-15 23:37:24 bert + hnd_spdgia.F,v 1.1 2004-07-21 16:24:36 bert + hnd_jkwrys.F,v 1.1 2004-07-21 16:24:36 bert + hnd_giaxyz.F,v 1.3 2007-10-15 23:37:24 bert + hnd_dervxyz.F,v 1.2 2004-12-03 22:36:10 bert + hnd_ddtxyz.F,v 1.3 2004-07-21 16:24:33 bert + hnd_root5.F,v 1.2 2004-07-21 16:24:36 bert + hnd_giaos10.F,v 1.2 2004-12-03 22:36:10 bert + hnd_stvintdd.F,v 1.9 2004-12-03 22:36:11 bert + hnd_vstat.F,v 1.5 2004-12-03 22:36:11 bert + hnd_terminate.F,v 1.2 1999-01-22 19:01:17 windus + hnd_hlf_ij.F,v 1.5 2004-07-22 16:31:41 edo + hnd_whermt.fh,v 1.3 2004-12-03 22:36:11 bert + hnd_hlfd_ij.F,v 1.7 2004-07-22 16:31:41 edo + hnd_herxyz.F,v 1.2 2007-08-24 17:27:15 d3p852 + hnd_root4.F,v 1.2 2004-07-21 16:24:36 bert + hnd_set_acc.F,v 1.2 1999-01-22 19:01:17 windus + hnd_giao_2emem.F,v 1.2 2007-10-15 23:37:24 bert + hnd_deriaj.F,v 1.2 2004-07-21 16:24:34 bert + hnd_stvintd.F,v 1.6 2004-12-03 22:36:11 bert + hnd_dso.F,v 1.2 2007-08-24 17:27:15 d3p852 + hnd_rys.fh,v 1.3 2004-07-21 16:24:36 bert + sp1111.F,v 1.5 1997-03-04 06:06:15 d3e129 + spgeom.fh,v 1.1 1995-12-15 21:53:04 d3g681 + qout70.F,v 1.1 1994-04-06 23:52:02 d3e129 + ginf.fh,v 1.1 1994-04-06 23:51:54 d3e129 + pgeom.fh,v 1.2 1994-07-15 18:53:23 d3g681 + sp0011.F,v 1.4 1997-03-04 06:06:14 d3e129 + init70.F,v 1.3 1994-08-15 04:47:55 d3e129 + init70.F,v 1.3 1994-08-15 04:47:55 d3e129 + sp0001.F,v 1.4 1997-03-04 06:06:13 d3e129 + qgeom.fh,v 1.1 1994-04-06 23:52:01 d3e129 + picon.fh,v 1.1 1994-04-06 23:52:00 d3e129 + sinfo.F,v 1.6 2003-10-17 22:54:05 carlfahl + shllfo.fh,v 1.2 1994-07-15 18:53:24 d3g681 + tabgen.f,v 1.3 2000-05-05 20:41:51 edo + sp0111.F,v 1.4 1997-03-04 06:06:14 d3e129 + maxc.fh,v 1.2 1994-07-15 18:53:22 d3g681 + miscg.fh,v 1.1 1994-04-06 23:51:57 d3e129 + sp0000.F,v 1.5 1997-03-04 06:06:13 d3e129 + auxvar.fh,v 1.1 1994-04-06 23:51:49 d3e129 + sp0101.F,v 1.4 1997-03-04 06:06:14 d3e129 + const.fh,v 1.2 1994-07-15 18:53:21 d3g681 + genr70.F,v 1.8 2003-11-22 01:22:14 mhackler + hfefi.f,v 1.4 1994-06-08 22:39:52 d3e129 + hf2d_2b.F,v 1.3 2000-10-25 22:50:04 windus + hf1PRtoAB.f,v 1.5 1995-06-30 18:52:15 d3h449 + hf2d_all.F,v 1.2 2000-10-25 22:50:05 windus + hfdkei.f,v 1.2 1994-05-24 21:51:35 d3e129 + hf2QStoCD.f,v 1.5 1995-06-30 18:52:20 d3h449 + hf2d_3a2b.F,v 1.3 2000-10-25 22:50:04 windus + hf2d.F,v 1.15 2000-10-25 22:50:04 windus + hf2d_2a.F,v 1.3 2000-10-25 22:50:04 windus + hfderi.F,v 1.4 2007-02-19 18:17:39 edo + hfd2oi.f,v 1.2 1994-05-24 21:51:32 d3e129 + hf1d.F,v 1.12 2000-10-25 22:50:04 windus + hf2d_2a2b.F,v 1.3 2000-10-25 22:50:04 windus + hfd3oi.F,v 1.2 2000-10-25 22:50:05 windus + hf2PRtoAB.f,v 1.6 1995-06-30 18:52:20 d3h449 + hfdnai.f,v 1.2 1994-05-24 21:51:37 d3e129 + hf2d_3a.F,v 1.3 2000-10-25 22:50:04 windus + int_chk_sum.F,v 1.24 2004-05-17 22:55:07 edo + xlm_norm.org.F,v 1.2 1999-07-29 01:01:43 d3e129 + xlmcoeff.F,v 1.7 2007-10-15 23:39:11 bert + spherical.F,v 1.7 2007-10-15 23:39:11 bert + spherical.F,v 1.7 2007-10-15 23:39:11 bert + nmcoef2c.F,v 1.1 2003-10-17 22:20:55 carlfahl + testnat.f,v 1.2 1999-07-29 01:01:43 d3e129 + spcartP.fh,v 1.4 1997-11-07 01:46:08 d3e129 + int_norm_2c.F,v 1.9 2007-10-15 23:39:11 bert + xlm_norm.F,v 1.5 2007-10-15 23:39:11 bert + int_norm.F,v 1.12 2003-10-17 22:53:46 carlfahl + int_spcart.F,v 1.40 2007-10-15 23:39:11 bert + do_chk_sum.F,v 1.11 2003-10-17 22:53:46 carlfahl + nmcoef.F,v 1.3 2004-09-20 23:21:55 edo + int_spcart2.F,v 1.7 2007-10-15 23:39:11 bert + intb_chk_sum.F,v 1.8 2003-10-17 22:53:46 carlfahl + int_pxvp_ga.F,v 1.3 2003-10-17 22:53:48 carlfahl + int_1edk_ga.F,v 1.29 2005-10-24 21:04:08 edo + int_1edkso_ga.F,v 1.3 2005-10-24 21:04:08 edo + dk_input.F,v 1.12 2003-10-17 22:53:48 carlfahl + bas_create_uncont.F,v 1.16 2007-03-01 22:14:14 bert + dkdiv_energy.F,v 1.6 2003-10-17 22:53:48 carlfahl + rel_input.F,v 1.16 2008-05-13 20:38:04 niri + hfkei.f,v 1.6 2004-07-22 16:31:41 edo + hferi_gen.F,v 1.1 2003-10-17 22:19:31 carlfahl + hfmkr_6.F,v 1.2 1994-09-22 13:35:07 d3e129 + hfmkr_7.F,v 1.2 1994-09-22 13:35:09 d3e129 + hfabc.f,v 1.2 1994-04-04 20:31:03 d3e129 + int_order.fh,v 1.3 2004-07-21 16:09:39 bert + hfnai_er.F,v 1.1 1999-08-20 18:41:35 d3e129 + hfmkr_5.F,v 1.2 1994-09-22 13:35:06 d3e129 + hfmkr_1.F,v 1.2 1994-09-22 13:35:00 d3e129 + hfreord_pq.f,v 1.1 1995-03-28 20:12:21 d3e129 + hf1.F,v 1.21 2004-07-22 16:31:41 edo + hfmkr_8.F,v 1.3 1994-12-28 20:11:07 og845 + hfmke.F,v 1.3 1996-07-11 22:21:25 d3e129 + hfset.F,v 1.2 1996-01-17 22:03:53 d3e129 + hf3pot.F,v 1.5 2003-10-17 22:54:02 carlfahl + hferi.F,v 1.4 2005-05-26 00:26:01 edo + hfmkr_3.F,v 1.2 1994-09-22 13:35:03 d3e129 + hf1mkr.f,v 1.4 1999-10-26 21:51:31 mg201 + hfnai.f,v 1.10 2004-09-07 20:06:34 edo + hf3mkr.f,v 1.3 1996-10-18 22:05:08 d3e129 + matchNxyz.F,v 1.3 2003-10-17 22:54:02 carlfahl + hf2mkr.F,v 1.2 2008-10-23 17:36:58 niri + hfmkr_2.F,v 1.2 1994-09-22 13:35:02 d3e129 + hf_print.f,v 1.3 1998-10-29 23:31:49 d3e129 + int_order.F,v 1.4 2004-07-21 16:09:39 bert + hfctr3.f,v 1.2 1994-04-04 20:31:04 d3e129 + showxyz.F,v 1.3 1995-02-02 23:08:42 d3g681 + hf1_er.F,v 1.3 2000-10-25 22:50:06 windus + defNxyz.F,v 1.3 1996-07-13 00:10:32 d3e129 + hf2oi.f,v 1.7 2002-07-13 21:16:54 edo + hf1mke3.f,v 1.5 2004-07-22 16:31:41 edo + igamma.F,v 1.12 2004-07-22 16:31:41 edo + hf2.F,v 1.24 2003-10-17 22:54:02 carlfahl + hfmkr.F,v 1.6 1996-10-11 10:13:01 d3e129 + sh_order.fh,v 1.4 2004-12-03 22:36:52 bert + hf1_tran.F,v 1.3 2000-04-27 22:46:03 mg201 + hf3PEabc.F,v 1.1 2003-10-17 22:18:22 carlfahl + getNxyz.F,v 1.2 2002-07-31 16:23:11 edo + hfmkr_4.F,v 1.2 1994-09-22 13:35:04 d3e129 + hfmkr_9.F,v 1.3 1994-12-28 20:11:11 og845 + hf1set3.F,v 1.1 1994-08-12 00:43:29 d3e129 + hf3OIs.f,v 1.5 2008-02-01 17:18:15 jhammond + ecp_nwc.fh,v 1.4 1999-07-29 01:03:34 d3e129 + ecp_locint1.F,v 1.5 2008-01-18 21:57:55 bert + ecp_t2_ghq.F,v 1.1 2003-10-17 22:16:35 carlfahl + ecp_grad_b.F,v 1.4 1996-10-18 23:28:42 mg201 + ecp_so_ang.F,v 1.6 2000-05-18 20:11:02 mg201 + ecp_t2_p4pow.F,v 1.1 2008-01-18 21:57:54 bert + int_ecp.F,v 1.33 2008-06-17 19:53:32 bert + ecp_bessel.f,v 1.2 1996-10-11 16:47:47 d3e129 + ecp_t2_p3pow.F,v 1.1 2008-01-18 21:57:54 bert + ecp_ind_var.f,v 1.4 2000-11-22 23:37:38 edo + ecp_t1_Q3asy.F,v 1.1 2008-01-18 21:57:54 bert + test_drive.F,v 1.2 1999-07-29 01:03:35 d3e129 + ecp_bess_asy.F,v 1.3 2000-05-16 21:48:23 windus + ecp_up_k.f,v 1.2 1996-10-11 16:48:00 d3e129 + ecp_cart_xpd.F,v 1.2 2004-07-22 16:31:41 edo + ecp_matpi.F,v 1.3 2003-10-17 22:53:51 carlfahl + ecp_integral.F,v 1.22 2008-01-18 22:31:10 bert + ecp_t1_Q0asy.F,v 1.1 1996-10-16 22:58:36 mg201 + ecp_t2_init0.f,v 1.6 1999-07-29 01:03:34 d3e129 + ecp_t1_Q2int.F,v 1.1 1996-10-16 22:49:23 mg201 + ecp_skipint.F,v 1.2 2000-04-13 20:52:11 mg201 + ecp_init_c2s.F,v 1.1 2003-10-17 22:12:57 carlfahl + ecp_s2ccoef.f,v 1.2 1996-10-11 16:47:54 d3e129 + ecp_int2.F,v 1.15 2008-01-18 21:57:55 bert + ecp_local2.F,v 1.8 2004-07-22 16:31:41 edo + ecp_gradient.F,v 1.19 2008-01-18 21:57:55 bert + ecp_down_m.f,v 1.1 1996-09-30 19:29:22 d3e129 + ecp_s2cnorm.F,v 1.1 2003-10-17 22:14:52 carlfahl + ecp_t2_init1.f,v 1.7 1999-07-29 01:03:35 d3e129 + ecp_cstrans.F,v 1.1 2003-10-17 22:11:15 carlfahl + ecp_t1_Q3pow.F,v 1.1 2008-01-18 21:57:54 bert + ecp_c2slower.f,v 1.1 1996-09-30 19:29:19 d3e129 + ecp_local1.F,v 1.4 2003-10-17 22:53:51 carlfahl + ecp_c2snorm.F,v 1.1 2003-10-17 22:07:31 carlfahl + ecp_t1_Q4int.F,v 1.1 2008-01-18 21:57:54 bert + ecp_3j_prod.f,v 1.5 1997-05-22 23:52:50 mg201 + ecp_gaussq.f,v 1.2 1996-10-11 16:47:50 d3e129 + ecp_hessian.F,v 1.14 2008-01-18 21:57:55 bert + ecp_matpr.F,v 1.3 2003-10-17 22:53:51 carlfahl + ecp_t2_init2.F,v 1.1 1996-10-16 22:30:09 mg201 + ecp_contract.f,v 1.2 1996-10-11 16:47:49 d3e129 + ecp_int0.F,v 1.12 2004-07-22 16:31:41 edo + ecp_int1.F,v 1.11 2003-10-17 22:53:51 carlfahl + ecp_angint.f,v 1.2 1996-10-11 16:47:46 d3e129 + ecp_t1_Q1pow.F,v 1.2 2003-10-17 22:53:51 carlfahl + ecp_c2srecur.f,v 1.1 1996-09-30 19:29:20 d3e129 + ecp_t1_Q0pow.F,v 1.2 2003-10-17 22:53:51 carlfahl + ecp_sph_tens.f,v 1.6 1999-03-05 22:54:14 mg201 + ecp_radint2.F,v 1.6 2008-01-18 21:57:55 bert + ecp_t2_init3.f,v 1.1 2008-01-18 21:57:54 bert + ecp_t2_p1pow.F,v 1.7 2003-02-12 20:18:33 bert + ecp_t2_init4.f,v 1.1 2008-01-18 21:57:54 bert + ecp_t1_Q3int.F,v 1.1 2008-01-18 21:57:54 bert + ecp_t1_Q0int.F,v 1.3 1999-06-08 22:24:34 d3e129 + ecp_t1_Q1asy.F,v 1.1 1996-10-16 22:58:38 mg201 + ecp_radint1.F,v 1.6 2008-01-18 21:57:55 bert + ecp_t2_p0pow.F,v 1.8 2003-02-12 20:18:33 bert + ecp_angrad.f,v 1.1 1996-09-30 19:29:18 d3e129 + ecp_local0.F,v 1.4 2004-07-22 16:31:41 edo + ecp_grad_a.F,v 1.3 1996-10-18 22:22:21 mg201 + ecp_bess_pow.f,v 1.2 1996-10-11 16:47:47 d3e129 + ecp_t1_Q1int.F,v 1.3 1999-06-08 22:24:34 d3e129 + ecp_init_con.F,v 1.3 2000-04-13 20:37:27 mg201 + ecp_radint0.F,v 1.4 1997-12-24 01:36:41 mg201 + intgrl_input.F,v 1.2 2003-10-17 22:53:36 carlfahl + rel_nwc.fh,v 1.2 1999-12-30 22:00:32 mg201 + rel_LLSSd.F,v 1.3 2003-10-17 22:54:09 carlfahl + rel_SSLL.F,v 1.7 2003-10-17 22:54:09 carlfahl + int_rel_init.F,v 1.6 2003-11-22 01:26:01 mhackler + rel_2e4cd_sf.F,v 1.2 2003-10-17 22:54:09 carlfahl + rel_consts.fh,v 1.3 1999-07-29 01:05:02 d3e129 + rel_2e4c_sf.F,v 1.5 2003-10-17 22:54:09 carlfahl + rel_SSLLd.F,v 1.3 2003-10-17 22:54:09 carlfahl + rel_pvp.F,v 1.5 2003-10-17 22:54:09 carlfahl + rel_oneld.F,v 1.5 2003-10-17 22:54:09 carlfahl + rel_mpole.F,v 1.2 2003-10-17 22:54:09 carlfahl + rel_pot.F,v 1.13 2004-12-03 22:37:35 bert + rel_SSSSd.F,v 1.4 2003-10-17 22:54:09 carlfahl + rel_onel.F,v 1.12 2003-10-17 22:54:09 carlfahl + rel_init_con.F,v 1.4 1999-12-30 22:01:33 mg201 + rel_LLSS.F,v 1.8 2003-10-17 22:54:09 carlfahl + dmd_input.F,v 1.8 2003-10-17 22:54:09 carlfahl + rel_SSSS.F,v 1.10 2003-10-17 22:54:09 carlfahl + rel_pot2.F,v 1.6 2004-12-03 22:37:35 bert + + module atomscf + --------------- + atscf_ecp.F,v 1.13 2008-01-18 22:00:07 bert + starcd.F,v 1.4 2003-10-17 22:54:15 carlfahl + tramad.F,v 1.2 1995-02-02 23:09:18 d3g681 + teigd.F,v 1.4 2000-10-23 23:37:44 windus + oeigd.F,v 1.2 1995-02-02 23:09:03 d3g681 + datoms.F,v 1.28 2009-01-13 20:33:41 bert + jacod.F,v 1.5 2000-10-25 22:50:07 windus + printbasis.F,v 1.3 1995-02-02 23:09:09 d3g681 + cmergd.F,v 1.2 1995-02-02 23:08:49 d3g681 + hamild.F,v 1.2 1995-02-02 23:08:59 d3g681 + orderd.F,v 1.3 2004-03-15 22:26:49 edo + guess_mem.F,v 1.3 1995-02-02 23:08:58 d3g681 + atcond.F,v 1.10 2007-11-13 22:15:58 bert + outpud.F,v 1.2 1995-02-02 23:09:06 d3g681 + densid.F,v 1.3 1996-03-29 04:53:16 d3e129 + shalfd.F,v 1.6 2006-01-03 21:02:59 edo + osatod.F,v 1.2 1995-02-02 23:09:05 d3g681 + denmad.F,v 1.3 1996-03-29 04:53:14 d3e129 + denat.F,v 1.19 2007-11-13 22:15:59 bert + tracd.F,v 1.2 1995-02-02 23:09:16 d3g681 + cguess.fh,v 1.9 2006-01-12 00:29:48 edo + densid_z.F,v 1.4 2003-10-17 22:54:15 carlfahl + atomd.F,v 1.16 2009-01-13 20:33:41 bert + atomz.fh,v 1.2 1999-07-14 00:28:49 d3e129 + trafsd.F,v 1.2 1995-02-02 23:09:17 d3g681 + writel.F,v 1.2 1995-02-02 23:09:19 d3g681 + pdfded.F,v 1.2 1995-02-02 23:09:08 d3g681 + creded.F,v 1.10 1999-06-07 23:45:18 d3e129 + square.F,v 1.2 1995-02-02 23:09:11 d3g681 + atscf_atscf.F,v 1.8 2007-11-13 22:15:58 bert + + module ddscf + ------------- + movecs_proj.F,v 1.21 2005-07-21 01:58:04 edo + scf_movecs.F,v 1.11 2003-10-17 22:54:33 carlfahl + scf.F,v 1.71 2008-09-02 14:59:09 jhammond + uhf_hessv.F,v 1.10 2003-10-17 22:54:33 carlfahl + fock_get_blk.F,v 1.2 2003-10-17 22:54:32 carlfahl + fock_get_blk.F,v 1.2 2003-10-17 22:54:32 carlfahl + crohf.fh,v 1.3 2004-07-21 16:35:24 bert + schwarz_atom.F,v 1.4 1995-02-02 23:12:10 d3g681 + movecs_phase.F,v 1.3 2003-10-17 22:54:33 carlfahl + movecs_pr_anal.F,v 1.17 2008-11-26 17:07:09 bert + fock_2e_cam.F,v 1.2 2009-01-16 06:29:03 niri + rohf_rotate.F,v 1.5 2003-10-17 22:54:33 carlfahl + rohf_h1e3.F,v 1.1 2006-11-16 18:22:55 jochen + cint2efile.fh,v 1.16 1999-09-01 21:48:07 d3g681 + fock_2e_b.F,v 1.13 2003-10-17 22:54:32 carlfahl + cfockmul.fh,v 1.4 2000-07-14 23:47:57 bert + rohf_hxx.F,v 1.6 2003-10-17 22:54:33 carlfahl + fock_2e_file.F,v 1.12 2003-10-17 22:54:32 carlfahl + fock_2e_a.F,v 1.28 2003-10-17 22:54:32 carlfahl + fock_2e_a.F,v 1.28 2003-10-17 22:54:32 carlfahl + riscf.fh,v 1.2 1996-02-07 00:41:24 vg038 + crhf.fh,v 1.2 1995-02-02 23:11:31 d3g681 + fock_2e.F,v 1.31 2009-01-16 05:32:29 niri + fock_2e_cdf.F,v 1.2 1996-07-12 01:55:49 d3g681 + rohf_nr_sol.F,v 1.30 2003-10-17 22:54:33 carlfahl + fock_2e_slab.F,v 1.2 1996-10-10 20:32:02 d3g681 + riscf_tidy.F,v 1.7 2003-10-17 22:54:33 carlfahl + cuhf.fh,v 1.3 2004-12-03 22:39:55 bert + fock_2e_task.F,v 1.34 2005-12-15 21:39:16 edo + rohf_h1e.F,v 1.6 2003-10-17 22:54:33 carlfahl + rohf_hessv3.F,v 1.6 2009-01-22 02:06:13 niri + rohf_hessv3.F,v 1.6 2009-01-22 02:06:13 niri + rohf_hessv3.F,v 1.6 2009-01-22 02:06:13 niri + riscf_trans.F,v 1.9 2004-09-07 06:11:22 windus + riscf_init.F,v 1.16 2003-10-17 22:54:33 carlfahl + rohf_k2cf.F,v 1.13 2003-10-17 22:54:33 carlfahl + fock_j_fit.F,v 1.4 2003-10-17 22:54:32 carlfahl + fock_j_fit.F,v 1.4 2003-10-17 22:54:32 carlfahl + rohf.F,v 1.44 2003-10-17 22:54:33 carlfahl + rohf_jkfac.F,v 1.2 2009-01-16 05:32:29 niri + fock_densc.F,v 1.3 1996-08-19 15:18:06 d3g681 + scf_get_info.F,v 1.61 2004-09-08 23:56:39 edo + 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05:32:29 niri + fock_2e_et.F,v 1.7 2003-10-17 22:54:32 carlfahl + riscf_square.F,v 1.4 2004-09-07 06:11:22 windus + ga_mat_to_vec.F,v 1.6 2003-10-21 23:51:25 edo + do_riscf.F,v 1.1 1995-12-29 02:04:10 vg038 + rohf_dens.F,v 1.2 1997-11-07 11:35:16 d3e129 + print_integ.F,v 1.2 1996-05-14 18:00:04 d3g681 + rohf_lagr.F,v 1.8 2003-10-17 22:54:33 carlfahl + fock_upd_blk.F,v 1.2 2003-10-17 22:54:32 carlfahl + fock_upd_blk.F,v 1.2 2003-10-17 22:54:32 carlfahl + rohf_hscale.F,v 1.7 2006-11-16 18:22:55 jochen + rohf_hscale.F,v 1.7 2006-11-16 18:22:55 jochen + scf_input.F,v 1.11 2003-10-17 22:54:33 carlfahl + vectors.F,v 1.56 2005/12/08 01:15:42 edo + movecs_rotate.F,v 1.16 2005-12-07 05:34:57 edo + movecs_rotate.F,v 1.16 2005-12-07 05:34:57 edo + movecs_rotate.F,v 1.16 2005-12-07 05:34:57 edo + scf_sym_scr.F,v 1.7 2003-10-17 22:54:33 carlfahl + cskeleton.fh,v 1.2 1995-02-02 23:11:34 d3g681 + fock_xc.F,v 1.33 2005-10-07 19:48:04 edo + movecs_lock.F,v 1.8 2003-10-17 22:54:33 carlfahl + 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2003-10-17 22:54:42 carlfahl + dftg_beckew.F,v 1.13 2003-10-17 22:54:42 carlfahl + dftg_wderiv.F,v 1.7 2000-07-18 01:13:20 edo + dftg_gridsswold.F,v 1.1 2006-03-16 00:58:36 edo + dftg_gridv0b.F,v 1.39 2008-08-14 06:31:58 niri + dft_rdinput.F,v 1.139 2008-12-06 23:09:50 niri + tol_inp.F,v 1.15 2006-11-28 18:46:02 edo + xc_inp.F,v 1.61 2009-02-18 02:34:08 niri + cdft_inp.F,v 1.5 2008-11-09 22:50:05 jhammond + dft_input.F,v 1.55 2009-02-06 00:25:25 niri + dft_inpana.F,v 1.71 2008-12-06 23:09:50 niri + ga_compl.F,v 1.3 2000-10-25 22:50:14 windus + grad_force_so.F,v 1.22 2008-12-06 23:09:53 niri + diis_hamwgt_so.F,v 1.1 2000-04-17 21:45:59 zzhang + vectors_so.F,v 1.6 2003-10-17 22:55:48 carlfahl + vectors_so.F,v 1.6 2003-10-17 22:55:48 carlfahl + diis_core_so.F,v 1.1 2000-04-17 21:45:58 zzhang + dft_densmso.F,v 1.7 2007-07-02 17:57:53 niri + dft_densmso.F,v 1.7 2007-07-02 17:57:53 niri + dft_densmso.F,v 1.7 2007-07-02 17:57:53 niri + dft_densmso.F,v 1.7 2007-07-02 17:57:53 niri + dft_densmso.F,v 1.7 2007-07-02 17:57:53 niri + dft_densmso.F,v 1.7 2007-07-02 17:57:53 niri + dft_densmso.F,v 1.7 2007-07-02 17:57:53 niri + dft_densmso.F,v 1.7 2007-07-02 17:57:53 niri + dft_densmso.F,v 1.7 2007-07-02 17:57:53 niri + dft_densmso.F,v 1.7 2007-07-02 17:57:53 niri + dft_scf_so.F,v 1.54 2008-12-31 01:37:01 niri + sym_char_tab_so.F,v 1.2 2003-10-17 22:55:48 carlfahl + scf_sym_adap_so.F,v 1.2 2003-10-17 22:55:48 carlfahl + sym_op_clsfy_so.F,v 1.3 2005-07-19 16:56:43 bert + diis_refvec_so.F,v 1.1 2000-04-17 21:45:59 zzhang + ga_orthog_so.F,v 1.2 2003-10-17 22:55:48 carlfahl + ga_orth_mos_so.F,v 1.2 2003-10-17 22:55:48 carlfahl + sym_mo_ap_op_so.F,v 1.2 2003-10-17 22:55:48 carlfahl + dft_mxovlso.F,v 1.2 2003-10-17 22:55:48 carlfahl + sym_mo_adapt_so.F,v 1.4 2003-10-17 22:55:48 carlfahl + diis_bld12_so.F,v 1.2 2003-10-17 22:55:48 carlfahl + dft_gradients_so.F,v 1.10 2005-02-11 07:27:42 edo + diis_driver_so.F,v 1.7 2004-01-20 19:08:43 edo + sym_op_cname_so.F,v 1.2 2000-04-24 19:10:27 bert + grad1_so.F,v 1.4 2001-11-15 18:39:00 edo + diis_bsolve_so.F,v 1.3 2002-08-16 00:39:53 edo + movecs_anal_so.F,v 1.3 2003-10-17 22:55:48 carlfahl + grad_dens_so2.F,v 1.6 2003-10-17 22:55:48 carlfahl + grad_dens_so.F,v 1.7 2003-10-17 22:55:48 carlfahl + tddft_sort.F,v 1.3 2002-04-28 19:09:14 sohirata + tddft_transfm.F,v 1.7 2005-12-20 00:17:27 edo + tddft_dump.F,v 1.4 2002-06-21 17:13:40 sohirata + tddft_davidson.F,v 1.12 2003-10-17 22:58:29 carlfahl + tddft_finalize.F,v 1.3 2003-10-17 22:58:29 carlfahl + tddft_schmidt.F,v 1.5 2003-10-17 22:58:29 carlfahl + tddft_subspace.F,v 1.7 2007-12-04 16:31:30 hvd + tddft_contract.F,v 1.9 2009-01-16 05:31:17 niri + tddft_contract.F,v 1.9 2009-01-16 05:31:17 niri + tddft_diagon.F,v 1.4 2003-10-17 22:58:29 carlfahl + tddft_residual.F,v 1.9 2003-10-17 22:58:29 carlfahl + tddft_memory.F,v 1.9 2009-01-06 22:26:59 jhammond + tddft_input.F,v 1.9 2003-10-17 22:58:29 carlfahl + tddft_epsilon.F,v 1.5 2003-10-17 22:58:29 carlfahl + tddft_dftinit.F,v 1.3 2003-10-17 22:58:29 carlfahl + tddft_iguess.F,v 1.11 2003-10-17 22:58:29 carlfahl + tddft_init.F,v 1.13 2004-10-27 21:18:42 edo + tddft_dgeev.F,v 1.2 2002-04-28 19:09:13 sohirata + tddft_energy.F,v 1.13 2008-12-06 23:10:14 niri + tddft_analysis.F,v 1.18 2009-03-18 01:32:06 jhammond + grid_atom_type_info.F,v 1.12 2003-12-13 02:43:28 mar + grid_quadvw1.F,v 1.21 2008-02-01 22:27:45 niri + grid_checks.F,v 1.19 2004-09-01 22:30:29 edo + dftg_loop.F,v 1.5 2008-02-01 22:27:45 niri + grid_bucket.F,v 1.21 2006-05-13 00:26:20 edo + grid_tasks.F,v 1.38 2003-10-17 22:55:37 carlfahl + grid_read_ck.F,v 1.5 2003-10-17 22:55:37 carlfahl + grid_invariant.F,v 1.21 2003-10-17 22:55:37 carlfahl + grid_invariant.F,v 1.21 2003-10-17 22:55:37 carlfahl + grid_quadv0.F,v 1.56 2008-02-01 22:27:45 niri + grid_quadv0b.F,v 1.64 2008-02-01 22:27:45 niri + grid_quadv0b.F,v 1.64 2008-02-01 22:27:45 niri + grid_quadv0b.F,v 1.64 2008-02-01 22:27:45 niri + grid_setquad.F,v 1.10 2000-04-11 10:08:38 hvd + grid_utils.F,v 1.24 2004-07-27 08:01:06 edo + grid_utils.F,v 1.24 2004-07-27 08:01:06 edo + grid_utils.F,v 1.24 2004-07-27 08:01:06 edo + grid_list.F,v 1.15 2003-10-17 22:55:37 carlfahl + grid_sswold.F,v 1.3 2004-09-01 22:30:29 edo + grid_beckew.F,v 1.7 2003-10-17 22:55:37 carlfahl + grid_qpts.F,v 1.20 2000-06-08 02:06:28 edo + grid_setang.F,v 1.8 2003-10-17 22:55:37 carlfahl + grid_setspac.F,v 1.17 2004-09-01 22:49:13 edo + grid_gen_pts.F,v 1.21 2004-03-25 05:26:40 edo + grid_rtrunc.F,v 1.44 2006-06-07 15:57:34 edo + grid_ssw.F,v 1.26 2004-12-30 23:52:59 edo + grid_memory.F,v 1.5 2003-10-17 22:55:37 carlfahl + grid_quadvw.F,v 1.46 2008-02-01 22:27:45 niri + grid_setspac_params.F,v 1.4 2000-04-11 10:08:39 hvd + grid_quadv0a.F,v 1.46 2008-02-01 22:27:45 niri + grid_update_rtdb.F,v 1.2 2003-10-17 22:55:37 carlfah + grid_eaf.F,v 1.2 2008-12-31 17:14:21 edo + grid_sic.F,v 1.9 2008-02-01 22:27:45 niri + grid_cleanup.F,v 1.12 2004-04-17 01:45:05 edo + grid_neighb.F,v 1.3 2001-04-26 22:29:58 edo + grid_pscreen.F,v 1.8 2006-05-19 18:57:21 edo + grid_xcfit.F,v 1.8 2003-10-17 22:55:37 carlfahl + grid_xcfit.F,v 1.8 2003-10-17 22:55:37 carlfahl + grid_file.F,v 1.66 2008-12-23 20:31:40 edo + grid_sympts.F,v 1.23 2004-02-10 17:33:02 edo + cgridfile.fh,v 1.25 2008-12-23 20:31:40 edo + grid_signf.F,v 1.8 2004-09-07 18:56:36 edo + grid_setrad.F,v 1.36 2008-03-28 18:20:18 edo + grid_balance.F,v 1.6 2003-10-17 22:55:37 carlfahl + grid_quadvc.F,v 1.27 2008-02-01 22:27:45 niri + grid_acc_def.F,v 1.39 2005-04-12 22:53:52 edo + grid_sphere.F,v 1.19 2006-05-13 00:25:09 edo + grid_gaussq.F,v 1.6 2000-04-11 10:08:38 hvd + grid_gaussq.F,v 1.6 2000-04-11 10:08:38 hvd + xc_exso.F,v 1.14 2003-10-17 22:55:53 carlfahl + rt_tddft_sodft.F,v 1.54 2008-12-31 01:37:01 niri + dft2drv.fh,v 1.5 2008-02-01 22:27:52 niri + xc_vwn_a.fh,v 1.9 2009-01-20 18:27:35 niri + oep.fh,v 1.1 2003-06-12 22:42:25 edo + dftpara.fh,v 1.6 2007-11-16 22:34:36 edo + xc_erftab.fh,v 1.14 2004-10-13 23:25:10 edo + cdft.fh,v 1.75 2008-12-06 23:09:46 niri + xc_vwn_b.fh,v 1.2 2002-02-17 23:57:51 sohirata + timer.fh,v 1.4 1999-08-30 22:31:01 edo + dft_3cincor.F,v 1.33 2004-10-20 20:30:34 edo + dft_fitcd.F,v 1.41 2004-09-07 06:11:45 windus + dft_getspm.F,v 1.11 2003-10-17 22:55:35 carlfahl + dft_fitvc.F,v 1.40 2004-09-07 06:11:45 windus + dft_n3c.F,v 1.15 2004-08-16 12:19:01 edo + dft_n3c.F,v 1.15 2004-08-16 12:19:01 edo + dft_getvc.F,v 1.21 2003-10-17 22:55:35 carlfahl + dft_genspm.F,v 1.9 2003-10-17 22:55:35 carlfahl + dft_mem3c.F,v 1.8 2004-04-28 05:09:36 edo + dft_main0d.F,v 1.92 2009-01-17 00:44:02 niri + dft_diagn.F,v 1.16 2005-11-07 22:18:14 edo + dft_scfcvg.F,v 1.14 2003-10-17 22:55:44 carlfahl + dft_invdiag.F,v 1.14 2005-11-07 22:18:14 edo + diis_bld12.F,v 1.23 2004-11-03 00:42:07 edo + diis_core.F,v 1.13 2003-04-02 23:08:25 edo + dft_swapab.F,v 1.2 1999-06-16 18:24:32 d3e129 + dft_fockbld.F,v 1.36 2008-11-11 00:40:33 niri + dftps.fh,v 1.4 2006-04-14 22:39:41 edo + dft_scaleig.fh,v 1.2 2005-11-07 22:18:15 edo + diis_driver.F,v 1.32 2007-07-18 20:26:50 niri + dft_s2_value.F,v 1.5 2003-10-17 22:55:44 carlfahl + dft_symbr.F,v 1.1 2001-05-17 00:50:43 edo + dft_densm.F,v 1.45 2006-06-07 22:27:47 edo + dft_mxspin_ovlp.F,v 1.22 2008-12-30 22:57:28 bert + dft_mxovl.F,v 1.13 2003-10-17 22:55:44 carlfahl + cdft_util.F,v 1.5 2008-08-03 00:34:59 jhammond + dft_scf.F,v 1.289 2009-02-17 21:46:41 jhammond + dft_canorg.F,v 1.15 2006-01-04 01:40:58 edo + diis_bsolve.F,v 1.8 2002-08-16 00:39:53 edo + dft_fdist.fh,v 1.1 2006-05-19 01:04:46 edo + dft_dencvg.F,v 1.8 2006-01-03 19:21:10 edo + diis_hamwgt.F,v 1.10 2007-02-13 22:21:53 bert + fukui.F,v 1.19 2006-06-07 15:57:36 edo + fukui.F,v 1.19 2006-06-07 15:57:36 edo + fukui.F,v 1.19 2006-06-07 15:57:36 edo + dft_conv.fh,v 1.1 2001-12-21 23:08:19 edo + hnd_efgmap.F,v 1.6 2005-05-27 01:51:04 edo + dft_scfcvg.F,v 1.14 2003-10-17 22:55:44 carlfahl + zora_getv.F,v 1.3 2009-01-15 01:00:48 niri + zora_getv.F,v 1.3 2009-01-15 01:00:48 niri + zora_getv.F,v 1.3 2009-01-15 01:00:48 niri + xc_sic.F,v 1.18 2003-10-17 22:55:53 carlfahl + xc_xm05.F,v 1.1 2006-02-24 20:46:44 edo + xc_gill96.F,v 1.2 2000-05-05 01:57:27 bjohnson + xc_hcth.F,v 1.35 2008-09-29 20:25:06 edo + xc_hcth.F,v 1.35 2008-09-29 20:25:06 edo + xc_dirac.F,v 1.20 2009-02-18 02:34:15 niri + xc_cpkzb99.F,v 1.10 2008-12-02 19:27:23 niri + xc_perdew91.F,v 1.34 2003-02-20 01:24:36 pollack + xc_signf.F,v 1.6 2003-10-17 22:55:53 carlfahl + xc_atomblock.F,v 1.3 2007-11-16 22:34:36 edo + xc_tarad.F,v 1.7 2003-10-17 22:55:53 carlfahl + xc_vwn_2.F,v 1.6 2000-05-05 01:57:27 bjohnson + xc_lebedev.F,v 1.29 2003-10-17 22:55:53 carlfahl + xc_murakn.F,v 1.11 2000-03-07 02:02:39 edo + xc_eval_fnl.F,v 1.65 2009-02-18 02:34:15 niri + xc_vwn_4.F,v 1.6 2000-05-05 01:57:27 bjohnson + xc_op.F,v 1.4 2006-06-07 23:54:47 edo + xc_vwn_3.F,v 1.6 2000-05-05 01:57:27 bjohnson + xc_xvs98.F,v 1.1 2007/02/14 20:21:53 bert + localize_sic.F,v 1.8 2003-10-17 22:55:53 carlfahl + xc_spbe96.F,v 1.0 2009-08-14 15:54:00 swart + xc_xm06.F,v 1.1 2007/02/14 20:21:53 bert + xc_tabcd.F,v 1.27 2008-02-01 22:27:56 niri + xc_camxlsd.F,v 1.2 2009-02-18 06:12:48 niri + scat_mat.F,v 1.10 2007-07-10 21:43:02 niri + xc_camxpbe96.F,v 1.3 2008/12/09 01:42:28 niri + xc_vwn_5.F,v 1.6 2000-05-05 01:57:27 bjohnson + xc_ssbD_1.F,v 1.0 2009-08-14 19:38:00 swart + xc_sicutil.F,v 1.6 2003-10-17 22:55:53 carlfahl + xc_cMpbe96.F,v 1.4 2008-11-26 04:04:14 niri + xc_vwn_1.F,v 1.6 2000-05-05 01:57:26 bjohnson + xc_vdw.F,v 1.6 2008-10-02 17:27:35 edo + xc_fitv.F,v 1.21 2006-06-07 15:57:37 edo + xc_chktau.F,v 1.8 2009-01-27 01:01:02 niri + xc_dirac_screened.F,v 1.2 2003-10-17 22:55:53 carlfa + xc_kt1.F,v 1.0 2009-08-15 12:26:00 swart + xc_camb88.F,v 1.4 2008/12/06 23:08:58 niri + xc_replicated.F,v 1.34 2008-03-28 18:47:17 edo + xc_replicated.F,v 1.34 2008-03-28 18:47:17 edo + xc_lyp88.F,v 1.19 2001-06-22 21:25:36 edo + eumac.F,v 1.4 1995-12-19 20:14:44 og845 + xc_becke88.F,v 1.22 2003-03-06 20:52:58 edo + xc_rhogen.F,v 1.39 2008-03-28 18:47:17 edo + xc_sic_pert.F,v 1.13 2003-10-17 22:55:53 carlfahl + setACmat.F,v 1.17 2008-02-01 22:27:55 niri + xc_exso.F,v 1.14 2003-10-17 22:55:53 carlfahl + xc_vwn_1_rpa.F,v 1.6 2000-05-05 01:57:27 bjohnson + xc_att_xc.F,v 1.5 2009-02-18 06:12:48 niri + xc_perdew86.F,v 1.23 2005-07-08 00:25:21 edo + xc_xpw91.F,v 1.10 2007-11-13 15:37:00 edo + xc_lb94.F,v 1.5 2003-04-10 17:49:33 sohirata + xc_vdw.fh,v 1.2 2008-09-29 20:25:06 edo + xc_pw91lda.F,v 1.15 2009-01-20 18:27:40 niri + xc_optc.F,v 1.2 2003-10-17 22:55:53 carlfahl + xc_cs00.F,v 1.2 2003-04-14 20:50:58 sohirata + xc_fd.F,v 1.2 2003-10-17 22:55:53 carlfahl + xc_optx.F,v 1.3 2001-07-03 21:45:35 edo + xc_cm06.F,v 1.1 2007-02-14 20:21:53 bert + xc_xpw6.F,v 1.1 2006-02-24 20:46:44 edo + xc_xpw6.F,v 1.1 2006-02-24 20:46:44 edo + a_dist.F,v 1.13 2004-01-02 23:25:07 edo + qdist.F,v 1.5 1997-03-28 18:45:44 d3h449 + xc_xpbe96.F,v 1.10 2006-01-11 02:05:01 edo + xc_ctpss03.F,v 1.15 2008-12-02 19:27:28 niri + xc_cm05.F,v 1.1 2006-02-24 20:46:44 edo + xc_bc95.F,v 1.1 2006-02-24 20:46:44 edo + xc_kop.F,v 1.1 2006-01-06 23:39:30 edo + xc_xmpw91.F,v 1.8 2006-06-02 18:39:05 edo + xc_xmpw91.F,v 1.8 2006-06-02 18:39:05 edo + xc_xtpss03.F,v 1.6 2006-01-27 22:31:45 edo + xc_pbe96.F,v 1.13 2003-02-20 01:24:36 pollack + xc_xpkzb99.F,v 1.4 2006-02-04 00:46:20 edo + xc_cvs98.F,v 1.1 2007-02-14 20:21:53 bert + xc_ft97.F,v 1.7 2005-01-27 21:45:05 edo + xc_eval_basis.F,v 1.15 2006-06-07 22:28:37 edo + xc_chkgrad.F,v 1.38 2008-09-29 20:25:06 edo + nwdft.F,v 1.76 2008-11-11 00:40:27 niri + + module rimp2 + ------------- + pr_corr_map.F,v 1.2 2003-10-17 22:58:10 carlfahl + occ_ranges.F,v 1.1 1994-06-14 21:54:26 gg502 + xf3ci_step3.F,v 1.4 1997-04-01 03:43:35 gg502 + ga_by_shells.F,v 1.1 1995-12-13 01:36:45 d3g681 + rimp2_denom.F,v 1.5 2005-01-04 19:46:54 edo + eval_3ci.F,v 1.2 2003-10-17 22:58:10 carlfahl + rimp2_v_e2.F,v 1.30 2005-01-04 23:40:26 edo + rimp2_parm.F,v 1.7 2003-10-17 22:58:10 carlfahl + put_3cints.F,v 1.13 2003-10-17 22:58:10 carlfahl + mk_1d_shdist.F,v 1.1 1995-12-13 01:36:49 d3g681 + ftnio.fh,v 1.16 2008-10-23 20:20:28 d3p307 + stupid_e.F,v 1.1 1995-12-13 01:37:14 d3g681 + stupid_xf.F,v 1.3 1995-10-17 08:56:02 d3g681 + rimp2_timers.fh,v 1.3 1995-06-20 20:12:32 gg502 + sum_pairs.F,v 1.4 2005-01-04 19:46:54 edo + iamax.f,v 1.2 1995-12-16 21:06:33 gg502 + xf3ci_mem12.F,v 1.1 1994-10-31 17:26:06 gg502 + lnblnk.f,v 1.4 1995-12-16 21:06:36 gg502 + rimp2.F,v 1.50 2009-02-04 01:18:01 niri + max_v_diag.F,v 1.3 2003-10-17 22:58:10 carlfahl + open_3ci.F,v 1.11 2003-10-17 22:58:10 carlfahl + xf3ci_step12.F,v 1.17 2005-01-04 19:46:54 edo + rimp2_timers.F,v 1.7 2003-10-17 22:58:10 carlfahl + get_3cints.F,v 1.12 2003-10-17 22:58:10 carlfahl + panel_diag.f,v 1.1 1995-12-13 01:36:53 d3g681 + dgecop.F,v 1.6 2009-02-11 19:04:54 jhammond + close_3ci.F,v 1.7 2003-10-25 16:33:22 edo + xf3ci_s12b.F,v 1.3 2003-10-17 22:58:10 carlfahl + mk_v.F,v 1.2 1995-10-17 08:55:48 d3g681 + prog_report.F,v 1.3 1998-04-19 02:24:47 gg502 + rimp2_e_mem.F,v 1.6 2009-02-03 14:39:52 jhammond + xform_3cints.F,v 1.16 2003-10-17 22:58:10 carlfahl + xf3ci_s12a.F,v 1.2 2003-10-17 22:58:10 carlfahl + rimp2_xf.F,v 1.8 2003-10-17 22:58:10 carlfahl + + module stepper + --------------- + stpr_pmat.f,v 1.1 1994-06-24 20:42:37 d3e129 + stpr_putbck.f,v 1.1 1994-06-24 20:42:40 d3e129 + stpr_wrtsq.F,v 1.1 1994-10-26 23:26:14 d3e129 + stpr_chkhess.F,v 1.1 2003-10-17 22:35:29 carlfahl + cstprfiles.fh,v 1.3 1997-10-31 20:50:34 d3e129 + stpr_formup.F,v 1.2 2003-10-17 22:58:22 carlfahl + stpr_gen_aux.F,v 1.14 2006-02-08 16:30:51 windus + stpr_filenames.F,v 1.3 1997-10-31 20:50:35 d3e129 + stpr_save.F,v 1.5 1998-04-21 06:57:30 mdupuis + stpr_driver.F,v 1.11 1998-04-21 06:57:26 mdupuis + stpr_hmass.f,v 1.1 1994-06-24 20:42:25 d3e129 + stpr_cheker.F,v 1.9 2003-10-17 22:58:22 carlfahl + stpr_fndmde.F,v 1.3 1996-07-17 16:36:43 d3g681 + stpr_projec.f,v 1.1 1994-06-24 20:42:39 d3e129 + stpr_clean.fh,v 1.2 1996-06-22 00:54:12 d3e129 + distang.F,v 1.7 1997-12-01 21:50:33 d3e129 + stpr_readsq.F,v 1.1 1994-10-26 23:26:10 d3e129 + stpr_inP.fh,v 1.4 1998-04-21 06:57:28 mdupuis + read_genr.F,v 1.2 1999-07-08 19:11:01 d3e129 + stpr_mkstep.F,v 1.9 2003-10-17 22:58:22 carlfahl + stpr_cneed.f,v 1.1 1994-06-24 20:42:17 d3e129 + stpr_clnstp.F,v 1.2 1997-03-04 06:07:52 d3e129 + stpr_output.F,v 1.11 1999-01-15 19:51:50 d3e129 + stpr_walk.F,v 1.36 2003-10-17 22:58:22 carlfahl + stpr_matout.f,v 1.1 1994-06-24 20:42:30 d3e129 + stpr_place.F,v 1.2 1996-07-17 16:36:48 d3g681 + stpr_uprcase.f,v 1.1 1994-06-24 20:42:49 d3e129 + stpr_mgeom.f,v 1.3 1998-05-05 21:48:13 d3e129 + stpr_prntpd.f,v 1.1 1994-06-24 20:42:38 d3e129 + stpr_tprntd.f,v 1.1 1994-06-24 20:42:48 d3e129 + stpr_locate.f,v 1.1 1994-06-24 20:42:29 d3e129 + stpr_gh_at.F,v 1.26 2005-01-25 21:22:34 edo + stpr_mktri.f,v 1.1 1994-06-24 20:42:33 d3e129 + stepper_inp.F,v 1.6 2003-10-17 22:58:22 carlfahl + stpr_inihes.F,v 1.6 2003-10-17 22:58:22 carlfahl + stpr_stepcor.F,v 1.7 1998-09-28 18:44:26 windus + chow.fh,v 1.1 1994-06-24 20:42:11 d3e129 + stpr_sumstc.F,v 1.5 1998-01-09 15:25:38 d3e129 + stpr_gmass.f,v 1.1 1994-06-24 20:42:23 d3e129 + stpr_hesupd.F,v 1.3 2003-10-17 22:58:22 carlfahl + stpr_cross.f,v 1.1 1994-06-24 20:42:18 d3e129 + stpr_datestp.f,v 1.1 1995-12-12 20:18:42 d3e129 + stpr_stepper.f,v 1.5 1998-04-21 06:57:31 mdupuis + stpr_wlkchk.F,v 1.2 1997-03-26 18:19:12 d3h449 + stpr_partit.F,v 1.12 2003-10-17 22:58:22 carlfahl + stpr_setmass.f,v 1.1 1994-06-24 20:42:43 d3e129 + stpr_face.F,v 1.15 2003-10-17 22:58:22 carlfahl + + module driver + -------------- + coptopt.fh,v 1.14 2007-05-23 22:13:12 d3p307 + lbfgs_utils.F,v 1.2 2005-09-01 00:47:50 marat + lst_drv.F,v 1.9 2003-10-17 22:54:49 carlfahl + driver_input.F,v 1.13 2008-02-29 19:27:43 niri + oniom.F,v 1.13 2009-03-12 20:42:05 niri + lbfgs-b_driver.F,v 1.9 2007-05-23 22:13:55 d3p307 + opt_drv.F,v 1.118 2009-03-12 20:42:05 niri + + module optim + ------------- + neb.F,v 1.1 2004-02-11 02:37:09 marat + neb_utils.F,v 1.4 2005-10-01 05:46:27 marat + neb_drv.F,v 1.8 2005-10-03 00:38:47 marat + neb_input.F,v 1.1 2004-02-11 02:37:09 marat + bead_list.F,v 1.6 2005-10-03 00:07:18 marat + cgsopt.fh,v 1.14 2007/05/23 22:13:12 d3p307 + geomP.fh,v 1.31 2000/11/08 00:42:30 d3g681 + vib_hmass.F,v 1.5 2003/03/14 01:56:09 edo + cmepgs.fh,v 1.14 2007/05/23 22:13:12 d3p307 + mepgs_input.F,v 1.12 2005/07/27 23:05:13 marat + tropt_input.F,v 1.12 2005/07/27 23:05:13 marat + geomP.fh,v 1.31 2000/11/08 00:42:30 d3g681 + ctropt.fh,v 1.14 2007/05/23 22:13:12 d3p307 + + module cphf + ------------ + cphf_solve3.F,v 1.4 2009-02-19 22:13:05 niri + cphf_poliz.F,v 1.14 2003-10-17 22:54:30 carlfahl + mjdtest.F,v 1.6 2003-12-12 22:52:23 marat + cphf.F,v 1.10 2009-02-02 22:27:28 niri + cphf_solve.F,v 1.36 2008-08-25 21:04:35 niri + cphf_int_dbg.F,v 1.3 2003-10-17 22:54:30 carlfahl + cphf_solve4.F,v 1.2 2007-11-02 17:12:08 d3p307 + cphf_solve2.F,v 1.16 2008-08-25 21:04:36 niri + + module ccsd + ------------ + qdata.fh,v 2.3 1997-04-14 06:35:08 gg502 + ccsd_pampt3.F,v 2.16 2006-11-03 14:36:10 edo + ccsd_time.fh,v 2.2 1997-11-07 11:37:04 d3e129 + ccden_driver.F,v 2.4 2003-10-17 22:54:25 carlfahl + ccsd_zsig1.F,v 2.6 2003-10-17 22:54:25 carlfahl + ccsd_trpmo.F,v 2.3 2000/10/23 23:37:45 windus + ccsd.F,v 2.14 2008-05-16 17:56:59 bert + ccsd_mkt2.F,v 2.5 1997-10-18 20:14:35 d3g681 + ccsd_mktau_ga.F,v 2.4 2003-10-17 22:54:25 carlfahl + ccden_interm4.F,v 2.5 2009-02-07 02:05:58 windus + ccsd_tzintb.F,v 2.6 2003-10-17 22:54:25 carlfahl + ccsd_t2pm.F,v 2.20 2006/07/13 23:33:21 bert + aoccsd2.F,v 2.36 2009-02-07 02:05:57 windus + cputime.F,v 2.2 1997-06-05 17:39:31 gg502 + ccsd_sortmo.F,v 2.8 1997-11-14 19:25:45 d3g681 + ccsd_zitf.F,v 2.4 2003-10-17 22:54:25 carlfahl + ccden_2pdma.F,v 2.4 2009-02-07 02:05:58 windus + ccden_2pdma.F,v 2.4 2009-02-07 02:05:58 windus + ccden_2pdma.F,v 2.4 2009-02-07 02:05:58 windus + ccsd_aosig.F,v 2.8 2004-09-07 06:11:18 windus + ccsd_pdiis.F,v 2.10 2004-12-16 23:02:58 edo + ccsd_pzamp.F,v 2.7 2003-10-17 22:54:25 carlfahl + ccsd_trpdrv.F,v 2.10 2004-12-16 23:02:58 edo + qstat.F,v 2.9 2009-02-07 02:06:00 windus + ccsd_input.F,v 2.11 2006-02-08 21:06:00 bert + ccsd_tengy.F,v 2.1 2004-12-16 23:02:58 edo + moints_trp.F,v 2.18 2005/01/14 22:08:49 edo + ccden_interm2.F,v 2.7 2009-02-07 02:05:58 windus + ccden_interm2.F,v 2.7 2009-02-07 02:05:58 windus + ccsd_len.fh,v 2.2 1997-04-14 06:34:57 gg502 + ccsd_tzinta.F,v 2.4 2003-10-17 22:54:25 carlfahl + ccsd_driver.F,v 2.47 2009-02-07 02:05:59 windus + ccsd_data.fh,v 2.3 2007-08-24 17:29:25 d3p852 + ccsd_trpdrv.F,v 2.10 2004-12-16 23:02:58 edo + ccsd_rdtrpo.F,v 2.8 2003-10-17 22:54:25 carlfahl + geaxpy.f,v 2.2 1997-04-17 05:57:55 d3e129 + ccden_2pdmb.F,v 2.3 2003-10-17 22:54:25 carlfahl + ccsd_mem.F,v 2.2 2004-01-06 18:54:41 bert + ccden_1pdm.F,v 2.3 2003-10-17 22:54:24 carlfahl + ccsd_get_param.F,v 1.12 2004-03-19 01:03:11 bert + ccsd_zvecs.F,v 2.9 2009-02-07 02:06:00 windus + ccsd_aux.F,v 2.4 2006-06-09 00:04:14 edo + ccsd_trpdrv.F,v 2.10 2004-12-16 23:02:58 edo + rddcom.F,v 2.4 1997-04-14 06:35:08 gg502 + ccsd_mktau.f,v 2.2 1997-04-14 06:34:58 gg502 + ccsd_graddrv.F,v 2.9 2009-02-07 02:05:59 windus + ccsd_fsig2.F,v 2.3 1997-04-14 06:34:54 gg502 + ccsd_zsig2.F,v 2.9 2004-09-07 06:11:18 windus + ccsd_pstat.F,v 2.4 2006-02-08 21:06:00 bert + ccsdps.fh,v 2.3 2006-02-08 21:06:00 bert + ccsd_trpdrv_nb.F,v 2.10 2004-12-16 23:02:58 edo + ccsd_iterdrv2.F,v 2.27 2009-02-07 02:06:00 windus + ccsd_pampt2.F,v 2.13 2004-12-16 02:40:47 edo + ccsd_debug.fh,v 2.2 1997-04-14 06:34:53 gg502 + ccsd_z2pm.F,v 2.8 2004-12-16 23:02:58 edo + ccsd_itm.F,v 2.13 2004/12/16 02:40:47 edo + ccsd_fsig1.F,v 2.3 1997-04-14 06:34:54 gg502 + ccsd_itf.F,v 2.7 2003-10-17 22:54:25 carlfahl + ccsd_mktask.F,v 2.5 2003-10-17 22:54:25 carlfahl + + module vib + ----------- + vib_intense.F,v 1.7 2003-10-17 22:58:37 carlfahl + vib_wrtfreq.F,v 1.18 2004-05-11 23:39:06 edo + vib_istep.F,v 1.9 2005-06-03 23:54:51 marat + vib_callg.F,v 1.5 2003-10-17 22:58:37 carlfahl + vib_hmass.F,v 1.5 2003-03-14 01:56:09 edo + vib_bstr.F,v 1.3 1995-10-21 09:15:58 d3e129 + vib_bcalc.F,v 1.6 2005-07-26 23:51:56 edo + vib_clean.F,v 1.2 1995-10-21 09:16:05 d3e129 + vib_libe.F,v 1.4 2003-10-17 22:58:37 carlfahl + vib_dsquar.F,v 1.1 1995-07-29 23:19:27 d3e129 + vib_tors.F,v 1.6 2003-10-17 22:58:37 carlfahl + vib_vib.F,v 1.18 2003/10/17 22:58:38 carlfahl + vib_prdata.F,v 1.9 2003-10-17 22:58:37 carlfahl + vib_input.F,v 1.4 2005-08-16 23:34:05 windus + vib_gtors.F,v 1.3 2003-10-17 22:58:37 carlfahl + vib_eckart.F,v 1.7 2002-03-26 07:01:13 edo + vib_zmatin.F,v 1.3 1999-07-14 00:29:13 d3e129 + vib_cebdab.F,v 1.2 1995-10-21 09:16:03 d3e129 + vib_cross.F,v 1.3 1995-10-21 09:16:06 d3e129 + vib_wmatrix.F,v 1.2 1995-10-21 09:16:34 d3e129 + vib_prntpd.F,v 1.2 1995-10-21 09:16:18 d3e129 + vib_bend.F,v 1.3 2003-10-17 22:58:37 carlfahl + vib_nmass.F,v 1.4 1997-06-12 22:51:49 d3e129 + vib_rdinp.F,v 1.9 2003-10-17 22:58:37 carlfahl + vib_thermo.F,v 1.7 2003-10-17 22:58:37 carlfahl + vib_chkhess.F,v 1.4 1999-07-08 19:11:02 d3e129 + vib_setup.F,v 1.2 1995-10-21 09:16:24 d3e129 + vib_dtrngl.F,v 1.1 1995-07-29 23:19:28 d3e129 + vib_transp.F,v 1.2 1995-10-21 09:16:28 d3e129 + vib_bdiha5.F,v 1.3 1995-10-21 09:15:55 d3e129 + + module mcscf + ------------- + mcscf_fock.F,v 1.18 2003-10-17 22:55:21 carlfahl + mcscf_input.F,v 1.12 2004-09-08 23:56:41 edo + mcscf_debug.F,v 1.13 2003-10-17 22:55:21 carlfahl + mcscf_ohv2e.F,v 1.4 1996-06-17 18:59:06 rg240 + mcscf_etr.F,v 1.8 2003-10-17 22:55:21 carlfahl + mcscf_aux.F,v 1.32 2003-10-17 22:55:21 carlfahl + mcscf_prcnd.F,v 1.12 2003-10-17 22:55:21 carlfahl + mcscfprof.fh,v 1.2 1997-11-04 09:59:46 d3e129 + mcscf_ohvmo.F,v 1.5 2003-10-17 22:55:21 carlfahl + mcscf_hdiag.F,v 1.8 2003-10-17 22:55:21 carlfahl + detci_sigma.F,v 1.20 2005-06-03 21:46:11 bert + detci_diag.F,v 1.12 2000-10-23 15:52:25 windus + detci.fh,v 1.2 1997-11-04 09:59:48 d3e129 + detci_intf.F,v 1.28 2003-10-17 22:55:23 carlfahl + detci_dens.F,v 1.13 2004-09-07 06:11:38 windus + cdetcistats.fh,v 1.5 1997-11-04 09:59:48 d3e129 + detciP.fh,v 1.5 1997-11-04 09:59:49 d3e129 + cdetci.fh,v 1.7 1997-11-04 09:59:48 d3e129 + detci_driver.F,v 1.4 1997-11-04 09:59:51 d3e129 + symmdef.fh,v 1.2 1997-11-04 09:59:53 d3e129 + detci_spin.F,v 1.8 2002-01-30 01:11:34 windus + detci_aux.F,v 1.16 2003-10-17 22:55:23 carlfahl + symmmul.fh,v 1.3 1997-11-04 09:59:53 d3e129 + mcscf_ohv.F,v 1.5 2003-10-17 22:55:21 carlfahl + mcscf_ci.F,v 1.24 2003-10-17 22:55:21 carlfahl + mcscf_fcore.F,v 1.8 2003-10-17 22:55:21 carlfahl + mcscf.F,v 1.64 2003-10-17 22:55:21 carlfahl + linesrch.F,v 1.5 1997-11-04 09:59:39 d3e129 + mcscf_b.F,v 1.10 2003-10-17 22:55:21 carlfahl + mcscf_fdiff.F,v 1.11 2003-10-17 22:55:21 carlfahl + mcscf_ohv1e.F,v 1.5 2003-10-17 22:55:21 carlfahl + mcscf_ohvao.F,v 1.9 2003-10-17 22:55:21 carlfahl + mcscf_orb.F,v 1.43 2003-10-17 22:55:21 carlfahl + hmat.F,v 1.6 1997-11-04 09:59:38 d3e129 + + module prepar + -------------- + pre_scnseq.F,v 1.5 1998-06-08 23:29:37 d3j191 + pre_solvat.F,v 1.10 2003-10-19 03:30:59 d3j191 + pre_mklist.F,v 1.32 2003-12-03 05:00:55 d3j191 + pre_rdpdb.F,v 1.25 2003-11-11 20:30:50 d3j191 + pre_atrad.F,v 1.7 2003-10-03 18:48:11 d3j191 + pre_common.fh,v 1.3 2003-08-12 11:12:26 d3j191 + pre_paths2.F,v 1.3 2003-10-19 03:30:59 d3j191 + pre_hnames.F,v 1.2 1998-04-29 18:35:16 d3j191 + pre_slvsiz.F,v 1.3 2000-01-10 19:47:39 d3j191 + pre_equiv.F,v 1.3 2002-07-17 15:56:55 d3j191 + pre_pdbsiz.F,v 1.17 2003-07-17 19:38:57 d3j191 + pre_parcnv.F,v 1.7 2002-02-09 05:48:17 d3j191 + pre_nucleic.F,v 1.2 2003-07-23 02:38:46 d3j191 + pre_wrtsgm.F,v 1.18 2003-08-12 19:45:44 d3j191 + pre_wrtxyz.F,v 1.4 2000-05-02 18:50:48 d3j191 + pre_transl.F,v 1.2 2002-04-10 03:13:34 d3j191 + pre_modify.F,v 1.19 2003-12-03 05:00:56 d3j191 + pre_frgsiz.F,v 1.12 2003-08-29 15:32:24 d3j191 + pre_natyps.F,v 1.6 2003-07-17 19:38:57 d3j191 + pre_atom_index.F,v 1.3 2003-10-19 03:30:58 d3j191 + pre_mkfrg.F,v 1.43 2003-10-19 03:30:58 d3j191 + pre_dihimp.F,v 1.6 2003-07-31 04:09:31 d3j191 + pre_wrtseq.F,v 1.12 2003-07-17 19:38:58 d3j191 + pre_dimens.F,v 1.10 2003-10-19 03:30:58 d3j191 + pre_rot.F,v 1.5 2003-09-02 22:53:06 d3j191 + pre_task.F,v 1.6 2003-10-19 03:30:59 d3j191 + pre_slvnum.F,v 1.3 1998-11-18 01:19:57 d3j191 + pre_fix.F,v 1.9 2003-10-19 03:30:58 d3j191 + pre_dih.F,v 1.2 1998-04-29 18:35:13 d3j191 + pre_disres.F,v 1.5 2003-10-19 03:30:58 d3j191 + pre_mktop.F,v 1.39 2008-08-21 16:27:14 d3j191 + pre_ffield.F,v 1.25 2003-12-05 20:46:42 d3j191 + pre_mkrst.F,v 1.99 2006-07-20 14:18:53 d3j191 + pre_his.F,v 1.1 2003-10-17 14:56:06 d3j191 + pre_charge.F,v 1.30 2004-04-07 19:39:03 d3j191 + pre_rdrst.F,v 1.15 2003-07-17 19:38:57 d3j191 + pre_rdrst.F,v 1.15 2003-07-17 19:38:57 d3j191 + pre_short.F,v 1.11 2003-11-01 00:35:44 d3j191 + pre_short.F,v 1.11 2003-11-01 00:35:44 d3j191 + pre_misfit.F,v 1.40 2004-04-20 14:46:24 d3j191 + pre_center.F,v 1.14 2002-01-30 20:29:20 d3j191 + pre_wrttop.F,v 1.54 2008-08-21 16:27:14 d3j191 + pre_select.F,v 1.16 2003-10-19 03:30:59 d3j191 + pre_mksgm.F,v 1.18 2006-02-10 17:26:42 d3j191 + pre_wrtnam.F,v 1.5 2001-07-06 03:45:14 d3j191 + pre_dummy.F,v 1.5 2003-12-03 05:00:55 d3j191 + pre_rdseq.F,v 1.15 2003-10-19 03:30:59 d3j191 + pre_atype.F,v 1.20 2003-10-19 03:30:58 d3j191 + pre_rename.F,v 1.21 2003-10-19 03:30:59 d3j191 + pre_links.F,v 1.22 2003-10-31 03:12:01 d3j191 + pre_namiup.F,v 1.12 2003-07-23 02:38:46 d3j191 + pre_excl.F,v 1.10 2003-11-21 21:16:51 d3j191 + pre_ang.F,v 1.2 1998-04-29 18:35:11 d3j191 + pre_mkseq.F,v 1.42 2003-10-19 03:30:58 d3j191 + pre_bonds.F,v 1.4 2003-10-19 03:30:58 d3j191 + pre_toprd.F,v 1.22 2003-11-04 04:06:44 d3j191 + pre_atnum.F,v 1.3 1998-09-23 16:17:38 d3j191 + pre_gensgm.F,v 1.10 2003-10-19 03:30:58 d3j191 + pre_input.F,v 1.127 2008-08-21 22:26:53 d3j191 + pre_wrtrst.F,v 1.19 2003-10-19 03:30:59 d3j191 + pre_rstsiz.F,v 1.7 2000-01-21 07:45:11 d3j191 + pre_rstsiz.F,v 1.7 2000-01-21 07:45:11 d3j191 + pre_sgmndx.F,v 1.14 2003-07-23 02:38:47 d3j191 + pre_bnd.F,v 1.17 2003-10-19 03:30:58 d3j191 + pre_seqsiz.F,v 1.6 1998-09-16 22:16:41 d3j191 + pre_sgmsiz.F,v 1.4 2003-07-17 19:38:57 d3j191 + pre_nonbon.F,v 1.2 2003-10-19 03:30:59 d3j191 + pre_multip.F,v 1.1 2003-07-17 19:38:57 d3j191 + pre_angl.F,v 1.2 1998-04-29 18:35:11 d3j191 + pre_paths.F,v 1.2 2003-08-01 00:02:37 d3j191 + pre_task1.F,v 1.6 2003-10-19 03:30:59 d3j191 + pre_params.F,v 1.20 2003-12-05 20:46:42 d3j191 + pre_impctr.F,v 1.6 2003-10-19 03:30:58 d3j191 + pre_wrtpov.F,v 1.8 2003-08-07 21:47:55 d3j191 + pre_base.F,v 1.2 2000-12-13 19:59:23 d3j191 + pre_rtdbsq.F,v 1.10 2003-10-19 03:30:59 d3j191 + pre_pdbseq.F,v 1.25 2003-10-19 03:30:59 d3j191 + pre_align.F,v 1.4 2001-07-06 03:45:13 d3j191 + pre_dihsel.F,v 1.4 2003-07-31 04:09:31 d3j191 + pre_protein.F,v 1.2 2003-07-23 02:38:46 d3j191 + pre_third.F,v 1.7 2003-10-19 03:30:59 d3j191 + pre_merge.F,v 1.7 2003-10-31 21:32:47 d3j191 + pre_rstmod.F,v 1.1 2003-07-17 19:38:57 d3j191 + pre_hybrid.F,v 1.11 2000-07-06 18:48:56 d3j191 + pre_rdsgm.F,v 1.20 2003-12-03 05:00:56 d3j191 + pre_frgrd.F,v 1.11 2003-08-07 21:47:55 d3j191 + pre_topsiz.F,v 1.7 2003-07-17 19:38:57 d3j191 + pre_slvrd.F,v 1.4 2000-01-10 21:36:42 d3j191 + pre_boxsiz.F,v 1.6 2002-01-30 21:08:25 d3j191 + pre_parcom.F,v 1.2 1998-04-29 18:35:20 d3j191 + pre_removw.F,v 1.3 2004-02-14 20:09:18 d3j191 + pre_atmscn.F,v 1.4 2003-07-17 19:38:56 d3j191 + pre_torang.F,v 1.2 1998-04-29 18:35:29 d3j191 + pre_term.F,v 1.15 2003-10-19 03:30:59 d3j191 + pre_wrtpdb.F,v 1.45 2003-11-11 20:30:50 d3j191 + pre_mknoe.F,v 1.34 2003-10-19 03:30:58 d3j191 + pre_atnam.F,v 1.1 1998-04-28 23:10:44 d3j191 + pre_orient.F,v 1.5 2001-07-06 03:45:13 d3j191 + pre_sgmnum.F,v 1.7 2003-07-17 19:38:57 d3j191 + pre_rotate.F,v 1.2 1998-04-29 18:35:23 d3j191 + pre_rtdbin.F,v 1.39 2003-12-05 20:46:42 d3j191 + pre_admin.F,v 1.4 2003-10-19 03:30:58 d3j191 + pre_sgmfil.F,v 1.6 2003-07-23 02:38:47 d3j191 + pre_check.F,v 1.18 2003-10-17 14:56:06 d3j191 + prepar.F,v 1.61 2008-08-21 16:27:14 d3j191 + pre_rdgeom.F,v 1.4 2003-10-19 03:30:59 d3j191 + pre_imp.F,v 1.7 2003-07-31 04:09:31 d3j191 + pre_repeat.F,v 1.8 2001-07-06 03:45:14 d3j191 + + module esp + ----------- + esp.F,v 1.12 2005-10-21 19:22:39 d3j191 + esp_common.fh,v 1.15 2006-03-08 05:12:59 d3j191 + esp_rtdbin.F,v 1.20 2006-03-08 05:13:00 d3j191 + esp_plt.F,v 1.7 2005-12-05 15:48:40 d3j191 + esp_elemom.F,v 1.7 2006-03-08 05:12:59 d3j191 + esp_grdcnt.F,v 1.2 2005-12-01 00:54:12 marat + esp_dalloc.F,v 1.8 2005-10-21 19:22:39 d3j191 + esp_grid.F,v 1.9 2005-12-01 00:54:12 marat + esp_input.F,v 1.20 2006-03-08 05:12:59 d3j191 + esp_getden.F,v 1.3 1999-07-28 00:43:10 d3e129 + esp_wrtinp.F,v 1.9 2005-10-21 19:22:40 d3j191 + esp_jacobi.F,v 1.4 2003-10-19 06:07:32 d3j191 + esp_esp.F,v 1.22 2003-10-20 21:50:48 d3j191 + esp_rms.F,v 1.4 2006-03-08 05:13:00 d3j191 + esp_out.F,v 1.18 2006-03-08 05:13:00 d3j191 + esp_getx.F,v 1.4 2003-10-19 06:07:31 d3j191 + esp_getg.F,v 1.2 2000-03-14 05:44:13 d3j191 + esp_malloc.F,v 1.16 2006-03-08 05:12:59 d3j191 + esp_fit.F,v 1.12 2006-03-08 17:21:29 d3j191 + esp_params.fh,v 1.3 1997-10-09 15:47:00 d3j191 + esp_matinv.F,v 1.7 2005-10-21 19:22:39 d3j191 + esp_denmat.F,v 1.14 2006-01-21 02:22:52 marat + + module hessian + --------------- + hess_blas.F,v 1.2 2003-10-17 22:55:10 carlfahl + hess_input.F,v 1.3 2003-10-17 22:55:10 carlfahl + sx_dra.F,v 1.5 2003-10-17 22:55:13 carlfahl + xc_exit_index.F,v 1.2 2003-10-17 22:55:14 carlfahl + xc_cpks_coeff.F,v 1.12 2008-02-01 22:27:00 niri + xc_d2expl.F,v 1.14 2008-02-01 22:27:00 niri + xc_nucder_gen.F,v 1.18 2005-10-07 19:48:06 edo + xc_nucder_gen.F,v 1.18 2005-10-07 19:48:06 edo + xc_nucder_gen.F,v 1.18 2005-10-07 19:48:06 edo + xc_init_index.F,v 1.4 2005-02-11 07:27:42 edo + dft_3dacc.F,v 1.4 2003-10-17 22:55:14 carlfahl + hess_print.F,v 1.1 2002-10-24 00:33:12 edo + hess_tidy.F,v 1.13 2003-10-17 22:55:13 carlfahl + onedd_calc.F,v 1.13 2003-03-28 17:12:04 bert + hess_cphf.F,v 1.53 2003-10-17 22:55:13 carlfahl + hess_sxsy.F,v 1.7 2003-10-17 22:55:13 carlfahl + hess_info.fh,v 1.13 2008-05-13 21:29:35 niri + hess_hssout.F,v 1.1 2001-04-05 22:25:06 windus + shell_fock_build.F,v 1.39 2008-12-30 22:16:41 bert + get_wdens.F,v 1.3 2003-10-17 22:55:13 carlfahl + nucdd_cont.F,v 1.4 2001-04-05 22:25:06 windus + oned_calc.F,v 1.11 2007-11-16 22:35:17 edo + hess_dipder.F,v 1.7 2003-10-17 22:55:13 carlfahl + twodd_coul_ex.F,v 1.14 2004-02-02 23:22:22 edo + nucdd_calc.F,v 1.4 2001-10-02 21:52:34 windus + hess_wrt.F,v 1.6 2003-10-25 18:07:17 edo + hess_restart.F,v 1.10 2003-10-17 22:55:13 carlfahl + twodd_cont.F,v 1.38 2003-10-17 22:55:13 carlfahl + hess_pxfy.F,v 1.7 2002-01-16 17:21:38 windus + onedd_cont.F,v 1.28 2003-10-17 22:55:13 carlfahl + hess_init.F,v 1.63 2009-01-25 02:27:01 niri + hess_anal.F,v 1.26 2007-09-14 18:29:11 niri + rhf_hessian.F,v 1.35 2004-07-27 12:27:38 edo + scf_hessian.F,v 1.11 2003-10-17 22:55:10 carlfahl + + module selci + ------------- + wrtcon.f,v 1.3 1997-10-31 23:42:33 d3e129 + loadw.F,v 1.2 1997-10-31 23:42:09 d3e129 + ointer.mod.F,v 1.2 1997-10-31 23:42:17 d3e129 + rdhint.F,v 1.7 2003-10-17 22:58:17 carlfahl + sigma.F,v 1.4 1997-10-31 23:42:27 d3e129 + input.F,v 1.5 2003-10-17 22:58:17 carlfahl + selci_renorm.f,v 1.1 2003-04-08 00:04:29 windus + readh.F,v 1.2 1997-10-31 23:42:24 d3e129 + selci_output.f,v 1.1 2003-04-07 23:48:56 windus + selci_check.f,v 1.1 2003-04-07 20:55:54 windus + workc.fh,v 1.2 1997-10-31 23:42:33 d3e129 + anal.F,v 1.6 2003-04-16 23:08:03 bert + initci.F,v 1.5 2003-10-17 22:58:17 carlfahl + cbits.fh,v 1.2 1997-10-31 23:41:53 d3e129 + mpdele.F,v 1.2 1997-10-31 23:42:15 d3e129 + tester.F,v 1.7 2005-01-31 21:25:17 edo + conf.F,v 1.13 2003-10-17 22:58:17 carlfahl + e0mp2.F,v 1.6 2003-10-17 22:58:17 carlfahl + loada.F,v 1.5 2003-10-17 22:58:17 carlfahl + restin.F,v 1.5 2003-10-17 22:58:17 carlfahl + iodiff.F,v 1.3 1997-10-31 23:42:06 d3e129 + cbuff.fh,v 1.4 2003-04-11 00:29:05 bert + stool.F,v 1.9 2005-01-31 21:25:17 edo + ci.F,v 1.5 1997-10-31 23:41:56 d3e129 + davids.F,v 1.13 2009-02-10 03:27:13 jhammond + getij.F,v 1.3 2003-10-17 22:58:17 carlfahl + eij.F,v 1.3 2003-10-17 22:58:17 carlfahl + ciinfo.fh,v 1.2 1997-10-31 23:41:56 d3e129 + gettim.f,v 1.5 2003-04-11 00:29:05 bert + makef.F,v 1.3 1997-10-31 23:42:09 d3e129 + mptr.fh,v 1.2 1997-10-31 23:42:15 d3e129 + cconf.fh,v 1.2 1997-10-31 23:41:55 d3e129 + fcidim.F,v 1.4 2003-10-17 22:58:17 carlfahl + cputm.c,v 1.10 2004-05-10 18:40:30 edo + mkvc.F,v 1.4 2003-10-17 22:58:17 carlfahl + makhdb.F,v 1.3 2003-10-17 22:58:17 carlfahl + wtconf.f,v 1.2 1997-10-31 23:42:33 d3e129 + opencc.F,v 1.1 2003-10-17 22:29:07 carlfahl + selci_sread.f,v 1.2 2003-10-27 23:24:43 marat + rdhcon.f,v 1.2 1997-10-31 23:42:23 d3e129 + rdhwmt.f,v 1.2 1997-10-31 23:42:24 d3e129 + mkindb.f,v 1.2 1997-10-31 23:42:13 d3e129 + spindim.c,v 1.2 1997-10-31 23:42:28 d3e129 + mxma.f,v 1.2 1997-10-31 23:42:15 d3e129 + slect.F,v 1.5 2005-01-31 21:25:17 edo + restk.F,v 1.4 2003-10-17 22:58:17 carlfahl + eijil.F,v 1.3 2003-10-17 22:58:17 carlfahl + rd1.F,v 1.1 2003-10-17 22:27:50 carlfahl + eijkj.F,v 1.3 2003-10-17 22:58:17 carlfahl + isum.f,v 1.2 1997-10-31 23:42:07 d3e129 + iprtri.F,v 1.2 1997-10-31 23:42:07 d3e129 + selci.F,v 1.13 2004-05-17 20:27:47 edo + load.F,v 1.5 2003-10-17 22:58:17 carlfahl + prtcon.f,v 1.2 1997-10-31 23:42:20 d3e129 + pkcon.F,v 1.3 2003-10-17 22:58:17 carlfahl + selci_yacobi.f,v 1.1 2003-04-08 00:45:39 windus + gtijkl.F,v 1.3 2003-10-17 22:58:17 carlfahl + upkcon.F,v 1.3 2003-10-17 22:58:17 carlfahl + eirerj.F,v 1.3 2003-10-17 22:58:17 carlfahl + axb.f,v 1.3 1997-10-31 23:41:52 d3e129 + rdconf.f,v 1.2 1997-10-31 23:42:22 d3e129 + popcnt32.F,v 1.12 2003-10-17 22:58:17 carlfahl + inicij.F,v 1.3 2003-10-17 22:58:17 carlfahl + stfunc.fh,v 1.2 1997-10-31 23:42:28 d3e129 + mkinta.F,v 1.2 1997-10-31 23:42:13 d3e129 + makehs.F,v 1.2 1997-10-31 23:42:11 d3e129 + idmin.f,v 1.3 2009-02-10 03:27:12 jhammond + eijkl.F,v 1.5 2003-10-17 22:58:17 carlfahl + ceij.fh,v 1.2 1997-10-31 23:41:55 d3e129 + eijeji.F,v 1.3 2003-10-17 22:58:17 carlfahl + tred1.f,v 1.2 1997-10-31 23:42:31 d3e129 + ointer.F,v 1.3 1997-10-31 23:42:17 d3e129 + wthcon.f,v 1.2 1997-10-31 23:42:34 d3e129 + mxmb.f,v 1.2 1997-10-31 23:42:16 d3e129 + mkindx.F,v 1.3 2003-10-17 22:58:17 carlfahl + putinb.F,v 1.2 1997-10-31 23:42:21 d3e129 + mkdele.F,v 1.2 1997-10-31 23:42:12 d3e129 + selci_swrite.f,v 1.2 2003-10-27 23:21:39 marat + cselcifiles.fh,v 1.2 1997-10-31 23:41:58 d3e129 + cmp2.fh,v 1.2 1997-10-31 23:41:57 d3e129 + oeq.f,v 1.2 1997-10-31 23:42:16 d3e129 + bserch.F,v 1.1 2003-10-17 22:33:53 carlfahl + work.fh,v 1.2 1997-10-31 23:42:32 d3e129 + prtri.F,v 1.2 1997-10-31 23:42:21 d3e129 + loadg.F,v 1.4 2003-10-17 22:58:17 carlfahl + makehd.F,v 1.2 1997-10-31 23:42:11 d3e129 + axbt.f,v 1.2 1997-10-31 23:41:53 d3e129 + tqlrat.f,v 1.2 1997-10-31 23:42:31 d3e129 + couple.c,v 1.11 2004-05-05 02:24:15 edo + pconls.F,v 1.2 1997-10-31 23:42:19 d3e129 + ptidy.F,v 1.6 2005-01-31 21:25:17 edo + orbanal.F,v 1.3 1997-10-31 23:42:18 d3e129 + implicit.fh,v 1.2 1997-10-31 23:42:05 d3e129 + makeh.F,v 1.7 2003-10-17 22:58:17 carlfahl + mknsneed.F,v 1.2 1997-10-31 23:42:14 d3e129 + loadab.F,v 1.5 2003-10-17 22:58:17 carlfahl + vadd.f,v 1.2 1997-10-31 23:42:32 d3e129 + selci_select.F,v 1.2 2005-01-31 21:25:17 edo + selci_icopy.f,v 1.1 2003-04-07 21:58:55 windus + ointer.parthack.F,v 1.2 1997-10-31 23:42:17 d3e129 + rdhead.F,v 1.4 2003-10-17 22:58:17 carlfahl + minit.F,v 1.1 2003-10-17 22:32:27 carlfahl + + module dplot + ------------- + dmat.F,v 1.7 2003-10-17 22:54:43 carlfahl + dplot.F,v 1.34 2009-03-05 17:59:26 d3p975 + dplot_input.F,v 1.14 2009-03-05 17:57:27 d3p975 + create_contour.F,v 1.35 2009-03-05 17:53:50 d3p975 + get_grid.F,v 1.8 2003-10-17 22:54:43 carlfahl + errmem.F,v 1.4 2003-10-17 22:54:43 carlfahl + get_charges.F,v 1.8 2003-10-27 02:34:17 edo + dplot_dos.F,v 1.4 2005-09-20 21:04:16 edo + get_dens.F,v 1.4 2003-10-17 22:54:43 carlfahl + + module mp2_grad + ---------------- + cmp2ps.fh,v 1.2 1997-11-04 09:57:04 d3e129 + mp2_pstat.F,v 1.3 2003-10-17 22:55:29 carlfahl + mp2_grad.F,v 1.27 2009-02-04 01:18:19 niri + mp2_pijab_uhf.F,v 1.13 2003-10-17 22:55:29 carlfahl + mp2_make_tot_wdens.F,v 1.8 2003-10-17 22:55:29 carlf + mp2_wai_uhf.F,v 1.4 2003-10-17 22:55:29 carlfahl + mp2_memory.F,v 1.22 2003-10-17 22:55:29 carlfahl + mp2_wijab_uhf.F,v 1.15 2003-10-17 22:55:29 carlfahl + mp2_lai_fock_uhf.F,v 1.17 2003-10-17 22:55:29 carlfa + mp2_make_nos.F,v 1.5 2003-10-17 22:55:29 carlfahl + mp2_energy.F,v 1.59 2009-02-04 01:18:19 niri + mp2_grad_doit.F,v 1.49 2009-04-01 15:54:36 jhammond + mp2_lai_uhf.F,v 1.11 1997-10-15 19:20:24 d3g681 + mp2_back_transform.F,v 1.29 2003-10-17 22:55:29 carl + mp2_make_tot_dens.F,v 1.13 2003-10-17 22:55:29 carlf + mp2_make_tuhf.F,v 1.17 2003-10-17 22:55:29 carlfahl + mp2_make_dip_mom.F,v 1.10 2003-10-17 22:55:29 carlfa + mp2_grad_utils.F,v 1.2 1997-03-27 08:49:41 d3e129 + mp2_input.F,v 1.9 2004-04-22 06:00:22 edo + mp2_read_tiajb.F,v 1.5 2003-10-17 22:55:29 carlfahl + mp2_make_cphf_rhs.F,v 1.8 2003-10-17 22:55:29 carlfa + mp2_make_piy.F,v 1.2 1997-11-04 09:57:05 d3e129 + + module qhop + ------------ + qhop_newpc.F,v 1.1 2003-07-17 19:36:52 d3j191 + qhop_asite.F,v 1.5 2006-09-20 18:45:13 d3p307 + qhop_asite.F,v 1.5 2006-09-20 18:45:13 d3p307 + qhop_final.F,v 1.7 2003-10-27 20:37:39 marat + qhop_init.F,v 1.4 2003-10-27 20:37:39 marat + qhop_init.F,v 1.4 2003-10-27 20:37:39 marat + qhop_setup_tj.F,v 1.1 2003-07-17 19:36:52 d3j191 + qhop_setup_good.F,v 1.1 2003-07-17 19:36:52 d3j191 + qhop_common.fh,v 1.3 2005-10-03 20:40:26 edo + qhop_setup.F,v 1.8 2003-08-19 21:02:03 d3j191 + qhop_setup.F,v 1.8 2003-08-19 21:02:03 d3j191 + qhop_prob.F,v 1.7 2006-09-18 15:45:00 d3j191 + qhop_dsite.F,v 1.2 2003-08-11 19:43:18 d3j191 + qhop_dsite.F,v 1.2 2003-08-11 19:43:18 d3j191 + + module property + ---------------- + prop_input.F,v 1.16 2006-11-16 18:23:01 jochen + hnd_elpmap.F,v 1.11 2009-03-04 17:48:28 d3p975 + hnd_mulken.F,v 1.4 2004-12-03 21:50:20 bert + hnd_sdfc.F,v 1.3 2004-12-08 23:57:39 bert + int_giao_1ega.F,v 1.5 2006-11-16 18:23:01 jochen + aoresponse_driver.F,v 1.7 2009-02-16 19:39:46 jhammo + CalcPerturbedTDPmat1.F,v 1.2 2007-10-15 23:28:28 ber + hnd_spinspin.F,v 1.12 2006-09-18 15:56:18 bert + prp.F,v 1.65 2006-11-16 18:23:01 jochen + hnd_diag.F,v 1.4 2004-07-23 10:58:09 edo + hnd_dsoten.F,v 1.1 2008-04-08 21:03:59 windus + hnd_util.F,v 1.5 2003-02-07 23:43:55 bert + hnd_eldmap.F,v 1.5 2004-12-08 23:57:39 bert + aoresponse.F,v 1.4 2009-02-16 19:39:46 jhammond + int_mpole_1ega.F,v 1.2 2008-01-18 01:58:40 jhammond + hnd_efgmap.F,v 1.6 2005-05-27 01:51:04 edo + giaofock.F,v 1.12 2008-12-30 22:17:44 bert + hnd_mtpcon.F,v 1.3 2004-12-06 20:20:02 bert + hnd_mtpole.F,v 1.12 2008-10-17 16:47:05 jhammond + hnd_mtpole.F,v 1.12 2008-10-17 16:47:05 jhammond + hnd_elfcon.F,v 1.4 2004-12-20 22:41:07 bert + hnd_efgmap.F,v 1.6 2005-05-27 01:51:04 edo + dft_hnd.F,v 1.3 2003-10-17 22:57:58 carlfahl + prop.fh,v 1.3 2004-12-08 23:57:39 bert + aoresponse_giao_rhs.F,v 1.2 2007-10-15 23:30:26 bert + hnd_psoten.F,v 1.1 2008-04-08 21:01:14 windus + hnd_giaox.F,v 1.10 2007-10-15 23:31:27 bert + hnd_property.F,v 1.21 2007-10-04 16:07:04 bert + wnbofile.F,v 1.16 2004-12-03 21:50:20 bert + prop.F,v 1.10 2003-03-27 18:55:44 bert + hnd_spind.F,v 1.5 2005-07-14 22:09:28 bert + atomdata.fh,v 1.1 2004-12-03 21:50:19 bert + + module nwpw + ------------ + nwpw_set_library.F,v 1.2 2004-12-20 05:18:57 bylaska + nwpw_libfile.F,v 1.16 2008-11-04 21:30:57 bylaska + nwpw_library.F,v 1.10 2007-08-28 01:05:48 bylaska + nwpw_inp.fh,v 1.3 2007-08-28 01:05:48 bylaska + inner_loop_ofpw.F,v 1.3 2007-07-25 01:29:51 bylaska + ofpwsd.F,v 1.3 2007-07-25 01:29:51 bylaska + v_thomasfermi.F,v 1.2 2007-07-25 01:29:57 bylaska + chi_new.F,v 1.1 2007-06-21 02:08:13 bylaska + chi_expander.F,v 1.1 2007-06-21 02:08:13 bylaska + chi_write.F,v 1.1 2007-06-21 02:08:13 bylaska + chi_read.F,v 1.1 2007-06-21 02:08:13 bylaska + chi_Hv4.F,v 1.1 2007-06-21 02:08:16 bylaska + chi_H.F,v 1.3 2007-07-25 01:29:54 bylaska + task_ofpw.F,v 1.1 2007-06-21 02:08:06 bylaska + ofpw_minimizer.F,v 1.2 2007-06-21 02:08:17 bylaska + ofpw_cgminimize.F,v 1.1 2007-06-19 23:32:00 bylaska + ofpw_cgsd_energy.F,v 1.1 2007-06-19 23:32:00 bylaska + ofpw_energy.F,v 1.1 2007-06-19 23:31:57 bylaska + nwpw_input.F,v 1.54 2009-03-24 18:04:27 bylaska + band_input.F,v 1.8 2006-11-29 02:33:18 d3p708 + band_update_unitcell.F,v 1.1 2004-11-29 16:05:16 byl + band_stress_fd.F,v 1.2 2006-12-19 19:12:01 d3p708 + band_stress_numerical.F,v 1.1 2004-11-29 16:05:16 by + inner_loop.F,v 1.33 2009-02-07 03:50:36 bylaska + cpsdv5.F,v 1.66 2008-12-18 21:15:48 bylaska + cpmdv5.F,v 1.76 2009-01-31 01:18:00 bylaska + inner_loop.F,v 1.33 2009-02-07 03:50:36 bylaska + v_wvfnc_new.F,v 1.2 2007-09-24 16:58:15 bylaska + c_wvfnc_expander.F,v 1.3 2007-11-05 17:35:15 bylaska + pspw_reformat_c_wvfnc.F,v 1.12 2007-09-24 16:58:09 b + c_wvfnc_new.F,v 1.15 2007-11-17 00:05:51 bylaska + band_gradient.F,v 1.3 2004-11-29 16:05:16 bylaska + band_noit_energy.F,v 1.1 2004-11-13 02:25:29 bylaska + cpsp_stress.F,v 1.14 2009-02-08 03:26:25 bylaska + cpsp_common.fh,v 1.10 2008-02-05 19:53:27 d3p708 + cpsp_projector.fh,v 1.1 2007-09-04 15:56:16 bylaska + c_semicore.F,v 1.8 2009-02-08 03:26:25 bylaska + cpsp.F,v 1.70 2009-02-07 03:50:04 bylaska + c_semicore_common.fh,v 1.1 2002-01-14 19:03:36 bylas + cpsp_relativistic.F,v 1.23 2008-12-13 01:34:26 bylas + cke_common.fh,v 1.1 2002-01-11 18:26:00 bylaska + cke.F,v 1.15 2008-04-23 01:31:55 bylaska + cpsi_read.F,v 1.22 2009-01-05 17:46:28 bylaska + v_psi_new.F,v 1.4 2007-03-19 19:05:37 bylaska + BGrsm.F,v 1.11 2008-04-18 00:06:36 bylaska + c_geodesic.F,v 1.19 2007-11-17 00:05:48 bylaska + cpsi_write.F,v 1.17 2008-11-17 17:25:39 bylaska + cpsi_lmbda.F,v 1.9 2007-11-17 00:05:48 bylaska + cpsi_new.F,v 1.12 2008-04-16 00:41:23 bylaska + cpsi_KS.F,v 1.17 2009-02-07 03:50:10 bylaska + Stiefel.F,v 1.11 2006-12-05 00:14:40 bylaska + c_geodesic_common.fh,v 1.3 2007-09-12 17:28:19 bylas + cpsi_common.fh,v 1.9 2007-11-17 00:05:48 bylaska + rhoall_common.fh,v 1.2 2002-01-11 18:26:00 bylaska + cpsi_write.F,v 1.17 2008-11-17 17:25:39 bylaska + cpsi.F,v 1.57 2008-11-17 17:25:39 bylaska + cpsi_read.F,v 1.22 2009-01-05 17:46:28 bylaska + c_ewald.F,v 1.8 2009-02-07 03:50:08 bylaska + band_hfx.fh,v 1.8 2009-03-27 23:47:16 bylaska + band_hfx.F,v 1.24 2009-03-30 14:16:06 bylaska + band_lmbfgs_common.fh,v 1.2 2006-11-29 02:33:29 d3p7 + band_Grsm_list.F,v 1.1 2004-02-01 19:01:42 bylaska + band_lmbfgs.F,v 1.9 2009-02-07 03:49:59 bylaska + band_Grsm_list_common.fh,v 1.1 2004-02-01 19:01:42 b + brillioun_common.fh,v 1.1 2001-12-13 03:49:51 bylask + brillioun.F,v 1.5 2004-11-14 23:31:49 bylaska + c_coulomb_common.fh,v 1.1 2002-01-11 18:25:59 bylask + c_coulomb_screened.F,v 1.23 2009-02-07 03:50:47 byla + c_coulomb.F,v 1.8 2009-02-07 03:50:01 bylaska + psi_lmbda.f,v 1.2 2002-01-11 18:25:59 bylaska + c_electron.F,v 1.46 2009-02-09 02:19:12 bylaska + c_electron_common.fh,v 1.6 2007-09-12 17:28:15 bylas + cpsi_H.F,v 1.31 2009-02-07 03:50:06 bylaska + band_stress.F,v 1.2 2004-12-18 20:16:39 bylaska + band_energy.F,v 1.3 2003-12-02 19:16:46 bylaska + band_dplot.F,v 1.12 2009-02-07 03:49:57 bylaska + band_dplot_iteration.F,v 1.2 2005-09-08 01:30:23 byl + band_dplot_input.F,v 1.2 2005-08-05 22:24:24 bylaska + task_band.F,v 1.6 2005-08-23 14:12:00 bylaska + HGH_band_local.F,v 1.9 2007-08-29 00:59:37 bylaska + integrate_kbpp_band_local.F,v 1.5 2007-08-29 00:56:5 + rkbpp_band.F,v 1.39 2008-03-18 16:28:25 d3p708 + integrate_kbpp_band_ray.F,v 1.3 2007-08-29 00:56:54 + Tesseral_band.F,v 1.9 2007-08-29 00:59:37 bylaska + integrate_kbpp_band_local_new.F,v 1.3 2007-08-29 00: + integrate_kbpp_band_stress_ray.F,v 1.2 2007-09-12 17 + integrate_kbpp_band_stress_nonlocal_new.F,v 1.1 2007 + kbpp_band.F,v 1.18 2007-08-29 00:56:54 bylaska + kbpp_band_ray.F,v 1.1 2007-08-28 16:47:59 bylaska + setup_kbpp_band.f,v 1.5 2007-02-20 21:44:18 d3p708 + integrate_kbpp_band_stress_local.F,v 1.3 2007-08-30 + integrate_kbpp_band_nonlocal_new.F,v 1.3 2007-08-29 + integrate_kbpp_band_stress_local_new.F,v 1.2 2007-08 + cpsp_stress_formatter_auto.F,v 1.5 2008-05-13 20:52: + HGH_band_nonlocal.F,v 1.6 2007-08-29 00:59:37 bylask + hghpp_band.F,v 1.18 2007-09-12 17:27:19 bylaska + integrate_kbpp_band_stress_nonlocal.F,v 1.2 2007-08- + integrate_kbpp_band_nonlocal.F,v 1.4 2007-08-23 23:4 + kbpp_band_stress.F,v 1.10 2007-09-12 17:27:35 bylask + c_cgsd_excited.F,v 1.9 2008-09-11 21:26:47 bylaska + c_cgsd_energy.F,v 1.29 2008-11-17 17:25:40 bylaska + c_cgminimize.F,v 1.21 2008-06-06 17:06:42 d3p708 + c_cgsd_noit_energy.F,v 1.11 2008-11-17 17:25:40 byla + c_bybminimize2.F,v 1.7 2008-11-17 17:25:40 bylaska + band_minimizer.F,v 1.69 2008-09-03 17:07:25 bylaska + c_nominimize.F,v 1.7 2008-11-17 17:25:40 bylaska + c_bfgsminimize.F,v 1.9 2008-09-03 17:07:26 bylaska + c_bybminimize.F,v 1.8 2008-06-06 17:06:42 d3p708 + c_cgsd_energy_gradient.F,v 1.8 2008-06-06 17:06:42 d + c_sdminimize.F,v 1.6 2007-02-23 01:18:11 bylaska + band_structure.F,v 1.37 2008-06-22 16:43:45 bylaska + nwpw_vectors_input.F,v 1.2 2003-10-17 22:55:55 carlf + task_pspw.F,v 1.15 2008-11-03 06:06:10 bylaska + pspw_2qmmm.fh,v 1.1 2008-09-22 22:55:16 bylaska + pspw_qmmm.F,v 1.35 2009-03-26 00:19:01 bylaska + pspw_Q.fh,v 1.4 2001-11-01 16:37:13 bylaska + pspw_Q.F,v 1.18 2009-03-26 00:19:02 bylaska + pspw_LJ.F,v 1.21 2008-11-03 06:06:19 bylaska + pspw_LJ.fh,v 1.5 2007-03-22 20:46:23 bylaska + model_charge.fh,v 1.1 2002-02-27 22:39:27 bylaska + model_charge.F,v 1.2 2002-03-03 17:42:42 bylaska + switching_charge.F,v 1.15 2009-02-07 03:51:01 bylask + switching_charge.fh,v 1.4 2002-03-03 21:17:00 bylask + model_potential.F,v 1.5 2003-10-17 22:57:48 carlfahl + model_potential.fh,v 1.3 2001-11-01 18:58:45 bylaska + mmq.F,v 1.1 2009-03-27 16:37:20 bylaska + mmq.fh,v 1.1 2009-03-27 16:37:20 bylaska + pspw_springs.F,v 1.1 2008-09-22 22:55:16 bylaska + pspw_qmmm.fh,v 1.15 2008-11-03 06:06:18 bylaska + pspw_2qmmm.F,v 1.2 2008-11-03 06:06:18 bylaska + pspw_input.F,v 1.4 2003-10-17 22:57:01 carlfahl + pspw_stress_numerical.F,v 1.4 2004-11-29 16:05:20 by + stress_fd.F,v 1.9 2007-03-27 02:02:48 bylaska + force_fd.F,v 1.2 2007-04-02 15:38:40 bylaska + pspw_force_numerical.F,v 1.1 2007-03-27 02:02:48 byl + update_unitcell.F,v 1.7 2004-11-29 16:05:20 bylaska + pspw_charge.F,v 1.22 2009-02-07 03:50:34 bylaska + pspw_charge.fh,v 1.6 2005-12-23 05:36:42 marat + cpmd_input.F,v 1.19 2008-05-13 02:10:25 bylaska + mm_loop.F,v 1.1 2008-11-03 18:01:43 bylaska + psi_lmbda_sic.f,v 1.4 2008-11-17 17:25:44 bylaska + psi_lmbda.f,v 1.13 2009-01-05 17:46:31 bylaska + cpsd_input.F,v 1.10 2009-01-31 01:18:01 bylaska + inner_loop.F,v 1.33 2009-02-07 03:50:36 bylaska + cpmd_qmmm_start.F,v 1.9 2008-12-04 00:45:07 bylaska + inner_loop_qmmm_step.F,v 1.4 2008-12-04 00:45:07 byl + cpsdv5.F,v 1.66 2008-12-18 21:15:48 bylaska + mmsdv1.F,v 1.1 2008-11-03 18:01:43 bylaska + psi_lmbda3.f,v 1.2 2007-02-10 03:40:18 bylaska + cpmdv5.F,v 1.76 2009-01-31 01:18:00 bylaska + fei_output.F,v 1.4 2006-12-27 19:47:52 bylaska + inner_loop_md.F,v 1.37 2009-02-07 03:50:36 bylaska + wvfnc_init.F,v 1.5 2007-09-24 16:58:15 bylaska + wvfnc_ionize.F,v 1.2 2007-09-24 16:58:15 bylaska + expand_cell.F,v 1.1 2004-03-11 15:46:15 bylaska + wvfnc_adjust.F,v 1.11 2008-09-11 21:26:52 bylaska + band_reformat_c_wvfnc.F,v 1.3 2007-09-24 16:58:15 by + v_wvfnc_new.F,v 1.2 2007-09-24 16:58:15 bylaska + wvfnc_expander_input.F,v 1.5 2003-10-17 22:57:45 car + v_wvfnc_init.F,v 1.4 2007-09-24 16:58:15 bylaska + pspw_wannier_input.F,v 1.3 2004-03-15 15:17:43 bylas + v_wvfnc_init_input.F,v 1.4 2003-10-17 22:57:44 carlf + wvfnc_reformat.F,v 1.5 2007-09-24 16:58:15 bylaska + silvestrelli_overlap.F,v 1.2 2003-10-24 18:57:00 mar + pspw_wannier.F,v 1.11 2005/10/05 21:23:27 bylaska + wvfnc_init_input.F,v 1.5 2003-10-17 22:57:45 carlfah + wvfnc_convert_restricted.F,v 1.2 2007-09-24 16:58:15 + silvestrelli_overlap.F,v 1.2 2003/10/24 18:57:00 mar + silvestrelli_minimize.F,v 1.14 2009-02-08 04:32:15 b + silvestrelli_minimize.F,v 1.6 2004/04/25 19:12:05 ed + pspw_wannier.F,v 1.22 2009-02-10 21:24:25 bylaska + wvfnc_new.F,v 1.11 2008-09-11 21:26:52 bylaska + wvfnc_expand_cell.F,v 1.2 2007-09-24 16:58:15 bylask + wvfnc_expander.F,v 1.8 2008-06-02 15:20:05 bylaska + orb_pop.F,v 1.4 2008-11-03 06:06:12 bylaska + pspw_APC.F,v 1.9 2009-02-07 03:50:30 bylaska + pspw_Efield.F,v 1.5 2009-02-07 03:50:30 bylaska + pspw_APC.fh,v 1.2 2008-11-03 06:06:14 bylaska + orb.F,v 1.10 2008-11-03 06:06:12 bylaska + orb_pop_aorb.F,v 1.2 2008-11-03 06:06:12 bylaska + analysis_expansion_coef.F,v 1.2 2003-10-17 22:57:03 + analysis_input.F,v 1.5 2008-11-03 06:06:11 bylaska + orb_pop_kawai.F,v 1.2 2008-11-03 06:06:13 bylaska + pspw_Lubin_water_analysis.F,v 1.6 2009-02-07 03:50:2 + analysis.F,v 1.12 2008-11-03 06:06:11 bylaska + ke.F,v 1.17 2008-09-11 21:26:49 bylaska + ke.F,v 1.17 2008-09-11 21:26:49 bylaska + v_psi_new.F,v 1.4 2007-03-19 19:05:37 bylaska + skew.F,v 1.2 2002-07-03 22:06:29 bylaska + psi.fh,v 1.5 2008-09-11 21:26:51 bylaska + psi.F,v 1.99 2009-04-02 00:01:34 bylaska + psi_write.F,v 1.17 2009-03-19 20:42:17 bylaska + psi_write_filename.F,v 1.5 2007-09-24 16:58:14 bylas + geodesic1.F,v 1.2 2003-10-17 22:57:36 carlfahl + v_psi_read.F,v 1.7 2008-05-13 02:10:36 bylaska + Grassman.F,v 1.20 2009-04-02 00:01:33 bylaska + psi_read_filename.F,v 1.4 2007-09-24 16:58:14 bylask + psi_read.F,v 1.20 2008-10-22 23:56:44 bylaska + orthocheck.f,v 1.5 2007-02-10 03:40:18 bylaska + v_psi_write.F,v 1.6 2007-09-24 16:58:14 bylaska + dipole.F,v 1.10 2008-04-15 22:59:18 bylaska + berry_phase_pol.F,v 1.8 2007-12-27 16:53:41 d3p307 + psi_new.F,v 1.15 2007-08-21 18:53:01 bylaska + geodesic2.F,v 1.9 2008-09-17 00:55:35 bylaska + geodesic2.fh,v 1.1 2002-06-25 20:12:44 bylaska + psi_history.F,v 1.7 2003-10-17 22:57:36 carlfahl + geodesic.F,v 1.33 2009-04-02 00:01:34 bylaska + CIF_write.F,v 1.2 2002-10-15 21:24:01 bylaska + aorbs.fh,v 1.2 2004-03-01 05:14:33 bylaska + aorbs.F,v 1.7 2009-02-07 03:50:44 bylaska + ewald.fh,v 1.1 2008-05-13 02:10:31 bylaska + ewald.F,v 1.14 2009-02-07 03:50:50 bylaska + ion_ion.F,v 1.1 2003-04-07 22:05:51 windus + pspw_hfx.F,v 1.24 2009-03-30 14:16:06 bylaska + pspw_hfx.fh,v 1.8 2009-03-27 23:47:16 bylaska + v_bwexc_euv.F,v 1.8 2009-02-07 03:50:52 bylaska + blyp-eric.f,v 1.2 2005-05-24 17:36:27 bylaska + pbe96.f,v 1.14 2007-04-24 23:52:19 d3p708 + v_exc.f,v 1.5 2005-10-11 22:37:04 bylaska + blyp.f,v 1.4 2005-10-05 21:19:08 bylaska + revpbe.f,v 1.4 2007-04-24 23:52:19 d3p708 + v_bwexc.F,v 1.8 2009-02-07 03:50:52 bylaska + pspw_lmbfgs.F,v 1.17 2009-02-07 03:50:42 bylaska + pspw_diis_common.fh,v 1.1 2001-12-28 23:17:54 bylask + pspw_Grsm_list.F,v 1.9 2006-10-07 00:10:06 bylaska + pspw_lmbfgs2.F,v 1.3 2009-02-07 03:50:42 bylaska + pspw_rmmdiis.F,v 1.1 2004-12-06 20:03:25 bylaska + pspw_lmbfgs_common.fh,v 1.1 2001-12-21 01:49:30 byla + pspw_diis.F,v 1.3 2008-09-11 21:26:49 bylaska + pspw_rmmdiis.fh,v 1.1 2004-12-06 20:03:25 bylaska + pspw_Grsm_list_common.fh,v 1.3 2001-12-28 23:17:54 b + pspw_lmbfgs3.F,v 1.3 2009-01-31 01:18:18 bylaska + coulomb_screened.F,v 1.23 2009-02-07 03:50:47 bylask + coulomb.F,v 1.9 2009-02-07 03:50:47 bylaska + coulomb.F,v 1.9 2009-02-07 03:50:47 bylaska + truncating_function.fh,v 1.1 2002-03-03 17:42:41 byl + truncating_function.F,v 1.11 2003-10-17 22:57:42 car + psi_Hv4.F,v 1.18 2009-02-07 03:50:49 bylaska + psi_H.F,v 1.22 2009-02-07 03:50:49 bylaska + electron.F,v 1.57 2009-02-08 20:59:09 bylaska + electron_common.fh,v 1.5 2006-08-13 01:03:27 bylaska + semicore_force.F,v 1.5 2009-02-07 03:50:58 bylaska + paw.F,v 1.3 2008-10-22 23:56:45 bylaska + psp.F,v 1.36 2009-02-07 03:50:57 bylaska + psp.fh,v 1.6 2009-02-08 03:00:43 bylaska + MOTION.F,v 1.9 2007-04-02 15:38:42 bylaska + 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1.4 2008-06-16 23:41:28 bylaska + ewald.F,v 1.23 2009-03-26 00:18:58 bylaska + ttt.c,v 1.1 2001-08-30 16:58:38 bylaska + dirac_exchange.h,v 1.1 2001-08-30 16:58:35 bylaska + name.h,v 1.2 2008-01-29 23:09:15 d3p708 + grids.c,v 1.3 2008-12-15 21:08:40 bylaska + rappe.h,v 1.1 2002-01-21 01:22:04 bylaska + loggrid.h,v 1.3 2004-05-04 22:06:09 edo + tt2.c,v 1.1 2001-08-30 16:58:38 bylaska + xpansion.c,v 1.4 2007-09-26 18:40:55 d3p708 + hamann.h,v 1.1 2001-08-30 16:58:36 bylaska + integrate.c,v 1.2 2007-04-09 22:55:51 d3p708 + pauli.h,v 1.1 2001-08-30 16:58:36 bylaska + vosko.c,v 1.3 2007-04-09 22:55:52 d3p708 + vosko.h,v 1.1 2001-08-30 16:58:38 bylaska + psp.c,v 1.7 2008-12-15 21:08:40 bylaska + get_word.c,v 1.3 2007-04-09 22:55:51 d3p708 + teter_parse.c,v 1.4 2007-04-09 22:55:52 d3p708 + gaussj.c,v 1.3 2007-09-26 18:40:55 d3p708 + pred_cor.h,v 1.1 2001-08-30 16:58:37 bylaska + pred_cor.c,v 1.3 2007-04-09 22:55:52 d3p708 + atom.c,v 1.25 2008-02-24 20:59:44 d3p708 + perdew_zunger.c,v 1.3 2007-04-09 22:55:52 d3p708 + cpi_parse.c,v 1.4 2007-04-09 22:55:51 d3p708 + xpansion.h,v 1.2 2007-04-09 22:55:52 d3p708 + gga_exchange.c,v 1.3 2007-04-09 22:55:51 d3p708 + spline.c,v 1.6 2007-04-09 22:55:52 d3p708 + tt.c,v 1.1 2001-08-30 16:58:37 bylaska + debug.h,v 1.1 2001-11-29 16:51:21 bylaska + zora.c,v 1.2 2008-12-15 21:08:40 bylaska + pauli.c,v 1.3 2007-04-09 22:55:51 d3p708 + psp1d.c,v 1.7 2004-12-30 04:42:30 bylaska + debug.c,v 1.2 2007-04-09 22:55:51 d3p708 + grids.h,v 1.1 2001-08-30 16:58:35 bylaska + dft.c,v 1.7 2008-12-15 21:08:40 bylaska + psp_generator_input.F,v 1.38 2007-09-24 16:58:10 byl + hgh_parse.c,v 1.4 2008-04-03 16:57:15 d3p708 + rpspsolve.c,v 1.19 2008-03-31 18:49:04 d3p708 + perdew_zunger.h,v 1.1 2001-08-30 16:58:37 bylaska + troullier.c,v 1.9 2008-12-15 21:08:40 bylaska + hartree.h,v 1.1 2001-08-30 16:58:36 bylaska + loggrid.c,v 1.4 2008-12-15 21:08:40 bylaska + paw_hartree.c,v 1.3 2007-04-10 19:04:34 d3p708 + paw_output.c,v 1.5 2007-09-24 16:58:11 bylaska + paw_ion.h,v 1.2 2004-10-14 22:05:03 bylaska + paw_scattering.h,v 1.3 2004-10-14 22:05:03 bylaska + paw_utilities.c,v 1.4 2007-04-10 19:04:34 d3p708 + paw_kinetic_energy.c,v 1.3 2007-04-10 19:04:34 d3p70 + paw_my_memory.h,v 1.2 2004-10-14 22:05:03 bylaska + paw_atom.h,v 1.3 2007-09-24 16:58:10 bylaska + paw_loggrid.h,v 1.3 2007-04-10 19:04:34 d3p708 + paw_sdir.h,v 1.1 2004-10-14 22:23:33 bylaska + paw_comp_charge.h,v 1.2 2004-10-14 22:05:02 bylaska + paw_potential.h,v 1.2 2004-10-14 22:05:03 bylaska + paw_kinetic_energy.h,v 1.2 2004-10-14 22:05:03 bylas + paw_core.c,v 1.4 2007-04-10 19:04:33 d3p708 + paw_error_function.c,v 1.3 2007-04-10 19:04:34 d3p70 + paw_ion.c,v 1.3 2007-04-10 19:04:34 d3p708 + paw_atom.c,v 1.9 2007-10-02 17:40:46 d3p708 + paw_my_memory.c,v 1.4 2007-04-10 19:04:34 d3p708 + paw_bisect.h,v 1.2 2004-10-14 22:05:02 bylaska + paw_my_constants.h,v 1.2 2004-10-14 22:05:03 bylaska + paw_dirac_exchange.h,v 1.2 2004-10-14 22:05:03 bylas + paw_my_constants.c,v 1.3 2007-04-10 19:04:34 d3p708 + paw_loggrid.c,v 1.5 2008-10-22 23:56:38 bylaska + paw_schrodin.h,v 1.3 2007-04-10 19:04:34 d3p708 + paw_utilities.h,v 1.2 2004-10-14 22:05:03 bylaska + paw_vosko.h,v 1.2 2004-10-14 22:05:03 bylaska + paw_orbitals.h,v 1.2 2004-10-14 22:05:03 bylaska + paw_sdir.c,v 1.2 2007-04-10 19:04:34 d3p708 + paw_core.h,v 1.2 2004-10-14 22:05:02 bylaska + paw_bisect.c,v 1.3 2007-04-10 19:04:33 d3p708 + paw_get_inverse.h,v 1.2 2004-10-14 22:05:03 bylaska + paw_potential.c,v 1.5 2007-04-10 19:04:34 d3p708 + paw_comp_charge.c,v 1.3 2007-04-10 19:04:33 d3p708 + paw_pred_cor.c,v 1.3 2007-04-10 19:04:34 d3p708 + paw_vosko.c,v 1.3 2007-04-10 19:04:34 d3p708 + paw_basis.c,v 1.9 2007-09-24 16:58:11 bylaska + paw_atom_driver.c,v 1.5 2008-10-22 23:56:38 bylaska + paw_matrix_elements.c,v 1.3 2007-04-10 19:04:34 d3p7 + paw_error_function.h,v 1.3 2007-04-10 19:04:34 d3p70 + paw_orbitals.c,v 1.5 2008-10-22 23:56:39 bylaska + paw_output.h,v 1.2 2004-10-14 22:05:03 bylaska + paw_dirac_exchange.c,v 1.3 2007-04-10 19:04:33 d3p70 + paw_hartree.h,v 1.2 2004-10-14 22:05:03 bylaska + paw_pred_cor.h,v 1.2 2004-10-14 22:05:03 bylaska + paw_schrodin.c,v 1.3 2007-04-10 19:04:34 d3p708 + paw_get_inverse.c,v 1.3 2007-04-10 19:04:34 d3p708 + paw_basis.h,v 1.5 2007-09-24 16:58:11 bylaska + paw_scattering.c,v 1.4 2007-04-10 19:04:34 d3p708 + paw_matrix_elements.h,v 1.2 2004-10-14 22:05:03 byla + rpsp.c,v 1.12 2008-02-27 23:28:11 d3p708 + hartree.c,v 1.3 2007-04-09 22:55:51 d3p708 + schrodin.h,v 1.1 2001-08-30 16:58:37 bylaska + name.c,v 1.3 2007-04-09 22:55:51 d3p708 + dirac_exchange.c,v 1.3 2007-04-09 22:55:51 d3p708 + spline.h,v 1.3 2005-03-07 20:50:48 bylaska + dft.h,v 1.3 2005-12-22 01:35:04 bylaska + troullier.h,v 1.1 2001-08-30 16:58:37 bylaska + revpbe_correlation.c,v 1.3 2008-12-15 21:08:40 bylas + hamann.c,v 1.6 2008-12-15 21:08:40 bylaska + rtroullier.h,v 1.1 2008-02-21 20:01:53 d3p708 + get_word.h,v 1.2 2003-12-02 19:17:08 bylaska + schrodin.c,v 1.3 2007-04-09 22:55:52 d3p708 + qmmm_parse.c,v 1.5 2007-04-09 22:55:52 d3p708 + gaussj.h,v 1.1 2001-08-30 16:58:35 bylaska + pspsolve.c,v 1.23 2007-08-21 21:05:54 d3p708 + seperate_pointcharge.F,v 1.4 2007-03-19 19:05:35 byl + xyz.F,v 1.10 2007-03-27 02:02:47 bylaska + shake_analysis.F,v 1.3 2006-12-28 18:29:26 bylaska + molecular.F,v 1.8 2009-01-05 17:46:30 bylaska + incell1.f,v 1.3 2004-03-11 15:46:15 bylaska + seperate_molpsp.F,v 1.5 2003-10-17 22:56:42 carlfahl + center.f,v 1.6 2007-03-19 19:05:35 bylaska + incell2.f,v 1.1 2004-03-08 22:51:25 bylaska + ion.F,v 1.55 2009-03-26 00:18:59 bylaska + incell3.f,v 1.2 2007-04-02 15:38:38 bylaska + K1dB.F,v 1.3 2008-09-03 17:07:31 bylaska + K1dB.fh,v 1.1 2008-04-22 00:50:01 bylaska + CMatrix-mpi.F,v 1.11 2008-12-19 00:42:03 bylaska + CMatrix.F,v 1.6 2008-11-17 17:25:41 bylaska + CMatrix-tcgmsg.F,v 1.7 2008-12-19 00:42:03 bylaska + nwpw_timing_common.fh,v 1.2 2002-01-12 00:15:09 byla + nwpw_timing.F,v 1.6 2007-05-08 17:55:17 bylaska + Order_Values.F,v 1.1 2001-12-14 20:07:28 bylaska + linesearch.F,v 1.7 2006-11-29 02:35:18 d3p708 + nwpw_timing.fh,v 1.1 2001-12-17 23:31:14 bylaska + nwpw_mapping.fh,v 1.1 2001-11-11 01:29:06 bylaska + nwpw_mapping.F,v 1.2 2003-10-17 22:56:45 carlfahl + simulation_cell_input.F,v 1.10 2007-03-27 02:02:48 b + nwpw_ilist.F,v 1.2 2003-10-17 22:56:40 carlfahl + control_gga.fh,v 1.3 2008-09-15 18:48:09 bylaska + psi_get_header.F,v 1.5 2008-06-20 16:20:24 bylaska + get_psp_type.F,v 1.3 2007-09-24 16:58:10 bylaska + psi_get_ne.F,v 1.7 2008-09-11 21:26:47 bylaska + cpsi_get_header.F,v 1.2 2008-06-20 16:20:24 bylaska + control.F,v 1.130 2009-03-26 00:18:52 bylaska + psi_get_version.F,v 1.2 2008-06-20 16:20:24 bylaska + control.fh,v 1.34 2008-11-03 06:06:09 bylaska + nwpw_message.F,v 1.10 2008-11-03 06:06:10 bylaska + second.F,v 1.1 2001-08-30 01:56:20 bylaska + compressed_io.c,v 1.3 2004-05-05 02:20:33 edo + nose-hoover.F,v 1.9 2008-11-03 06:06:16 bylaska + nose-hoover.fh,v 1.2 2006-08-13 01:03:28 bylaska + strfac.F,v 1.17 2007-03-28 03:56:11 bylaska + cloak.F,v 1.9 2008-05-13 20:53:05 bylaska + c_balance.F,v 1.2 2008-05-13 02:10:22 bylaska + strfac_common.fh,v 1.3 2005-09-07 17:33:05 bylaska + cram.F,v 1.38 2009-02-08 03:26:12 bylaska + cloak_common.fh,v 1.1 2001-12-08 01:06:38 bylaska + c_G_init.F,v 1.5 2008-05-13 02:10:22 bylaska + G_init.F,v 1.9 2007-02-08 22:18:05 bylaska + mask_common.fh,v 1.1 2002-01-14 19:20:31 bylaska + pack.F,v 1.33 2009-02-07 03:50:18 bylaska + balance_common.fh,v 1.1 2001-12-11 19:02:40 bylaska + check_real.f,v 1.2 2001-12-12 02:42:26 bylaska + balance.F,v 1.9 2007-04-11 23:41:15 bylaska + mask_init.F,v 1.10 2006-08-13 01:03:25 bylaska + cstrfac_common.fh,v 1.3 2002-06-06 16:22:57 bylaska + cram_common.fh,v 1.4 2008-09-03 17:07:37 bylaska + lattice.f,v 1.13 2008-09-03 17:07:37 bylaska + cstrfac.F,v 1.14 2008-06-06 01:26:58 d3p708 + Parallel.F,v 1.4 2008-04-21 22:20:45 bylaska + stupid_mpi4.fh,v 1.4 2008-11-17 17:25:42 bylaska + Parallel-tcgmsg.F,v 1.10 2008-09-22 22:53:47 bylaska + Parallel.fh,v 1.2 2008-04-21 19:34:27 bylaska + Parallel-mpi.F,v 1.14 2008-11-17 17:25:42 bylaska + nwpw_gaunt.fh,v 1.2 2006-02-11 02:50:47 bylaska + nwpw_gaunt_data.fh,v 1.4 2006-02-11 02:50:47 bylaska + nwpw_gaunt.F,v 1.7 2006-02-11 02:50:47 bylaska + nwpw_default.F,v 1.14 2008-06-06 17:46:43 d3p708 + + module fft + ----------- + drain2.F,v 1.2 1997-11-04 10:07:36 d3e129 + chk3d.F,v 1.5 2000-10-23 15:51:57 windus + xstop.F,v 1.2 1997-11-04 10:07:49 d3e129 + fillup2.F,v 1.2 1997-11-04 10:07:37 d3e129 + drain.F,v 1.5 1997-11-04 10:07:36 d3e129 + fillup.F,v 1.5 1997-11-04 10:07:37 d3e129 + pfft1i.F,v 1.2 1997-11-04 10:07:46 d3e129 + pairup.F,v 1.2 1997-11-04 10:07:43 d3e129 + lstcnt.F,v 1.2 1997-11-04 10:07:39 d3e129 + const.h,v 1.2 1997-11-04 10:07:34 d3e129 + wrkspc2.F,v 1.7 2000-10-25 22:50:11 windus + wrkspc.F,v 1.2 1997-11-04 10:07:48 d3e129 + prfft.F,v 1.2 1997-11-04 10:07:46 d3e129 + lstind.F,v 1.3 1997-11-04 10:07:39 d3e129 + pfft.F,v 1.2 1997-11-04 10:07:43 d3e129 + mapchk.F,v 1.2 1997-11-04 10:07:40 d3e129 + mcfftr.F,v 1.3 2000-10-25 22:50:10 windus + icopy.F,v 1.2 1997-11-04 10:07:38 d3e129 + mrfftr.F,v 1.3 2000-10-25 22:50:10 windus + datasize.h,v 1.7 2000-08-29 23:18:46 edo + prfft3.F,v 1.3 1999-07-08 19:10:55 d3e129 + prffti.F,v 1.2 1997-11-04 10:07:47 d3e129 + blktrn.F,v 1.3 1997-11-04 10:07:33 d3e129 + dcopy.F,v 1.2 1997-11-04 10:07:35 d3e129 + igdiff.F,v 1.4 1998-11-26 22:57:31 d3g270 + mapfil.F,v 1.2 1997-11-04 10:07:41 d3e129 + mfftc1.F,v 1.2 1997-11-04 10:07:42 d3e129 + pfft1.F,v 1.2 1997-11-04 10:07:44 d3e129 + pfft3d.F,v 1.4 1999-07-08 19:10:55 d3e129 + mfftr1.F,v 1.2 1997-11-04 10:07:42 d3e129 + prlst2.F,v 1.2 1997-11-04 10:07:48 d3e129 + gexit.F,v 1.5 2000-07-13 22:28:17 d3g270 + dradf2.F,v 1.3 1997-12-10 01:21:05 d3g270 + dradf2.F,v 1.3 1997-12-10 01:21:05 d3g270 + drfftb.F,v 1.2 1997-11-04 10:07:28 d3e129 + dpssb3.F,v 1.2 1997-11-04 10:07:20 d3e129 + dradf3.F,v 1.3 1997-12-10 01:21:05 d3g270 + dradf3.F,v 1.3 1997-12-10 01:21:05 d3g270 + dpssb4.F,v 1.2 1997-11-04 10:07:21 d3e129 + dradb5.F,v 1.3 1997-12-10 01:21:04 d3g270 + dradb5.F,v 1.3 1997-12-10 01:21:04 d3g270 + dpssf3.F,v 1.2 1997-11-04 10:07:22 d3e129 + dpssf4.F,v 1.2 1997-11-04 10:07:23 d3e129 + dpssb5.F,v 1.2 1997-11-04 10:07:21 d3e129 + drfftf.F,v 1.2 1997-11-04 10:07:29 d3e129 + drfti1.F,v 1.5 2001-11-30 23:59:08 d3e129 + dpssf.F,v 1.2 1997-11-04 10:07:22 d3e129 + dcfftb.F,v 1.2 1997-11-04 10:07:16 d3e129 + dradf5.F,v 1.3 1997-12-10 01:21:06 d3g270 + dradf5.F,v 1.3 1997-12-10 01:21:06 d3g270 + dcfti1.F,v 1.4 2001-11-30 23:59:08 d3e129 + dpssb2.F,v 1.2 1997-11-04 10:07:20 d3e129 + dradb2.F,v 1.3 1997-12-10 01:21:02 d3g270 + dradb2.F,v 1.3 1997-12-10 01:21:02 d3g270 + dcfftf.F,v 1.2 1997-11-04 10:07:17 d3e129 + dpssf2.F,v 1.2 1997-11-04 10:07:22 d3e129 + dradfg.F,v 1.8 2000-10-25 22:50:10 windus + dradfg.F,v 1.8 2000-10-25 22:50:10 windus + dcftf1.F,v 1.3 2001-11-30 23:59:08 d3e129 + dradbg.F,v 1.5 1997-12-11 08:29:47 d3e129 + drffti.F,v 1.2 1997-11-04 10:07:29 d3e129 + drftb1.F,v 1.5 2001-11-30 23:59:08 d3e129 + drftb1.F,v 1.5 2001-11-30 23:59:08 d3e129 + dcftb1.F,v 1.3 2001-11-30 21:36:02 d3e129 + dradb4.F,v 1.3 1997-12-10 01:21:04 d3g270 + dradb4.F,v 1.3 1997-12-10 01:21:04 d3g270 + dradb3.F,v 1.3 1997-12-10 01:21:03 d3g270 + dradb3.F,v 1.3 1997-12-10 01:21:03 d3g270 + drftf1.F,v 1.3 2001-11-30 23:59:08 d3e129 + dpssb.F,v 1.2 1997-11-04 10:07:19 d3e129 + dradf4.F,v 1.3 1997-12-10 01:21:06 d3g270 + dradf4.F,v 1.3 1997-12-10 01:21:06 d3g270 + dcffti.F,v 1.2 1997-11-04 10:07:17 d3e129 + dpssf5.F,v 1.2 1997-11-04 10:07:23 d3e129 + mympi.F,v 1.2 1997-11-04 10:07:53 d3e129 + myprocs.fh,v 1.2 1997-11-04 10:07:55 d3e129 + mympic.c,v 1.2 1997-11-04 10:07:55 d3e129 + parms.fh,v 1.2 1997-11-04 10:07:56 d3e129 + testfft3.F,v 1.5 1997-11-04 10:07:56 d3e129 + mympi.h,v 1.2 1997-11-04 10:07:54 d3e129 + nwfft3d.F,v 1.13 2003-10-17 22:54:57 carlfahl + iessl.F,v 1.3 2003-10-17 22:54:56 carlfahl + + module python + -------------- + task_python.c,v 1.12 2007-07-26 21:05:03 d3p852 + nwchem_wrap.c,v 1.52 2009-02-16 19:38:27 jhammond + nw_inp_from_string.c,v 1.14 2007-08-21 17:20:40 d3p8 + python_input.F,v 1.3 2003-10-17 22:58:02 carlfahl + + module analyz + -------------- + ana_wrtpdb.F,v 1.5 2001-03-23 18:37:05 d3j191 + ana_rtdbin.F,v 1.5 2003-10-19 03:31:01 d3j191 + ana_data.F,v 1.2 1999-01-29 18:10:38 d3j191 + ana_tag.F,v 1.10 2003-10-19 03:31:01 d3j191 + ana_super.F,v 1.3 1999-07-29 01:07:23 d3e129 + ana_rdfram.F,v 1.35 2006-09-11 21:22:33 d3j191 + ana_pltgrd.F,v 1.23 2005-12-17 01:08:52 d3j191 + ana_inirms.F,v 1.2 2000-03-16 20:45:37 d3j191 + ana_select.F,v 1.13 2003-12-03 05:04:05 d3j191 + ana_rdf.F,v 1.1 2004-03-06 03:41:15 d3j191 + ana_rdhdr.F,v 1.17 2006-03-23 01:12:26 d3j191 + ana_sizref.F,v 1.6 2003-12-03 05:04:05 d3j191 + ana_input.F,v 1.74 2007-02-06 16:32:21 d3j191 + ana_init.F,v 1.18 2003-12-03 05:04:04 d3j191 + ana_rmsdev.F,v 1.10 2007-02-06 16:32:22 d3j191 + ana_torsion.F,v 1.3 2000-05-01 18:46:30 d3j191 + ana_bond.F,v 1.4 2002-06-25 18:33:24 d3j191 + ana_define.F,v 1.6 2003-10-19 03:31:01 d3j191 + ana_params.fh,v 1.2 2001-01-18 23:54:57 d3j191 + ana_finish.F,v 1.24 2003-12-03 05:04:04 d3j191 + ana_xaver.F,v 1.2 2007-01-15 23:09:47 d3j191 + ana_wtfram.F,v 1.57 2007-02-06 16:32:22 d3j191 + ana_atrad.F,v 1.3 2000-07-06 18:46:58 d3j191 + ana_groups.F,v 1.16 2007-02-06 16:32:21 d3j191 + ana_groups.F,v 1.16 2007-02-06 16:32:21 d3j191 + super.F,v 1.2 1999-07-29 01:07:23 d3e129 + ana_rama.F,v 1.5 2002-08-01 15:14:02 d3j191 + ana_task.F,v 1.110 2009-01-12 16:57:48 d3p307 + analyz.F,v 1.2 1999-01-29 18:10:44 d3j191 + ana_report.F,v 1.4 2003-10-19 03:31:01 d3j191 + ana_wrtxyz.F,v 1.3 2000-08-01 17:32:18 d3j191 + ana_wthdr.F,v 1.20 2007-02-06 16:32:22 d3j191 + ana_initx.F,v 1.2 1999-01-29 18:10:40 d3j191 + ana_rdref.F,v 1.11 2003-10-19 03:31:01 d3j191 + ana_rdref.F,v 1.11 2003-10-19 03:31:01 d3j191 + ana_common.fh,v 1.67 2006-09-11 21:22:33 d3j191 + ana_covar.F,v 1.14 2007-01-15 23:09:47 d3j191 + ana_diel.F,v 1.1 2003-12-08 19:37:41 d3j191 + ana_angle.F,v 1.2 2000-05-01 18:46:30 d3j191 + + module nwmd + ------------ + md_main.F,v 1.216 2008-07-03 18:05:48 d3j191 + prp_main.F,v 1.106 2008-07-03 18:05:48 d3j191 + md_finish.F,v 1.41 2008-08-22 21:35:13 marat + constants.fh,v 1.1 2000-04-04 18:08:17 d3j191 + md_common.fh,v 1.88 2008-07-03 18:05:48 d3j191 + prp_common.fh,v 1.35 2008-07-03 18:05:48 d3j191 + prp_init.F,v 1.69 2008-07-03 18:05:48 d3j191 + nwmd.F,v 1.10 2003-08-07 00:24:45 d3j191 + md_start.F,v 1.173 2008-07-08 14:52:13 d3j191 + md_input.F,v 1.92 2008-07-03 18:05:48 d3j191 + + module cafe + ------------ + pme_fft.F,v 1.21 2004-01-31 20:17:09 d3j191 + cf_forces.F,v 1.4 1999-07-29 00:57:12 d3e129 + cf_list.F,v 1.33 2006-09-18 15:42:14 d3j191 + cf_init.F,v 1.110 2007-08-03 19:16:45 d3j191 + cf_induce.F,v 1.9 2005-01-08 19:17:20 d3j191 + pme_init.F,v 1.23 2004-03-26 23:40:28 d3j191 + cf_pbc.F,v 1.6 2000-03-17 05:30:27 d3j191 + cf_common.fh,v 1.53 2006-09-18 15:42:14 d3j191 + pme_common.fh,v 1.9 2004-03-26 23:40:28 d3j191 + cf_d.F,v 1.7 2003-10-19 03:30:56 d3j191 + cf_d.F,v 1.7 2003-10-19 03:30:56 d3j191 + cf_d.F,v 1.7 2003-10-19 03:30:56 d3j191 + cf_forcep.F,v 1.2 1999-07-29 00:57:12 d3e129 + cf_funcs.fh,v 1.2 1999-02-17 03:33:26 d3j191 + cf_finish.F,v 1.23 2006-09-18 15:42:14 d3j191 + cf_grid.F,v 1.20 2004-12-08 20:37:12 d3j191 + cf_pairs.F,v 1.15 2006-09-18 15:42:14 d3j191 + cf_rdgeom.F,v 1.12 2005-01-08 20:24:31 d3j191 + cf_shake.F,v 1.27 2006-09-18 15:42:15 d3j191 + cf_hopping.F,v 1.17 2006-09-18 15:42:14 d3j191 + pme_grid.F,v 1.35 2004-03-26 23:40:28 d3j191 + cf_fp.F,v 1.2 1999-07-29 00:57:12 d3e129 + cf_f.fh,v 1.66 2008-04-01 16:34:50 d3j191 + cf_f.fh,v 1.66 2008-04-01 16:34:50 d3j191 + cf_f.fh,v 1.66 2008-04-01 16:34:50 d3j191 + cf_f.fh,v 1.66 2008-04-01 16:34:50 d3j191 + cf_f.fh,v 1.66 2008-04-01 16:34:50 d3j191 + cf_f.fh,v 1.66 2008-04-01 16:34:50 d3j191 + cf_f.fh,v 1.66 2008-04-01 16:34:50 d3j191 + cf_f.fh,v 1.66 2008-04-01 16:34:50 d3j191 + cf_f.fh,v 1.66 2008-04-01 16:34:50 d3j191 + cf_forces.fh,v 1.24 2006-09-18 15:42:14 d3j191 + cf_rdtop.F,v 1.37 2007-08-03 19:16:45 d3j191 + cf_main.F,v 1.182 2008-08-22 21:15:58 bert + + module space + ------------- + sp_main.F,v 1.98 2006-09-18 15:44:09 d3j191 + sp_common.fh,v 1.50 2005-09-14 22:15:51 d3j191 + sp_init.F,v 1.145 2005-11-11 17:48:18 d3j191 + + module drdy + ------------ + diagf.F,v 1.3 2001-01-19 17:43:11 windus + nwc_s2.F,v 1.9 2003-10-17 22:54:46 carlfahl + ratoms.F,v 1.5 2003-10-17 22:54:46 carlfahl + euler.F,v 1.3 2001-01-19 17:43:11 windus + io.F,v 1.2 2003-10-17 22:54:46 carlfahl + moiten.F,v 1.4 2003-10-17 22:54:46 carlfahl + drdy_input.F,v 1.11 2003-10-17 22:54:46 carlfahl + icint.F,v 1.4 2003-10-17 22:54:46 carlfahl + path2.F,v 1.4 2003-10-17 22:54:46 carlfahl + drdy_sort.F,v 1.2 2003-10-27 23:09:07 marat + potsp.F,v 1.3 2001-02-01 01:01:50 windus + dsdt.F,v 1.3 2001-01-19 17:43:11 windus + nwc_s1.F,v 1.8 2003-10-17 22:54:46 carlfahl + pmlqsp.F,v 1.4 2003-10-17 22:54:46 carlfahl + Input_for_drdy.F,v 1.9 2003-10-17 22:54:45 carlfahl + rgener.F,v 1.5 2003-10-17 22:54:46 carlfahl + nwc_drdyP.fh,v 1.5 2001-04-25 16:42:08 windus + pot1.F,v 1.4 2001-01-31 21:42:08 windus + drdy_synch.F,v 1.11 2003-10-17 22:54:46 carlfahl + getstr.F,v 1.2 2003-10-17 22:54:46 carlfahl + rphwrt.F,v 1.6 2003-10-27 01:29:32 edo + cfloat.F,v 1.4 2003-10-17 22:54:45 carlfahl + read_drdy_rtdb.F,v 1.4 2003-10-17 22:54:46 carlfahl + potset_nwchem.F,v 1.4 2003-10-17 22:54:46 carlfahl + restor.F,v 1.4 2003-10-17 22:54:46 carlfahl + drdy_nwc_get.F,v 1.4 2003-10-17 22:54:46 carlfahl + drdy_center.F,v 1.1 2003-04-07 20:51:58 windus + pmcube.F,v 1.3 2001-01-19 17:43:12 windus + rgsad.F,v 1.4 2003-10-17 22:54:46 carlfahl + drdy.F,v 1.6 2003-10-17 22:54:46 carlfahl + fdiag.F,v 1.1 2001-01-19 17:43:12 windus + react2.F,v 1.3 2001-01-19 17:43:13 windus + rotg.F,v 1.3 2001-01-19 17:43:14 windus + rotf.F,v 1.3 2001-01-19 17:43:14 windus + rstat.F,v 1.4 2003-10-17 22:54:46 carlfahl + tranf.F,v 1.3 2001-01-19 17:43:15 windus + mxlneq.F,v 1.4 2003-10-17 22:54:46 carlfahl + rpath.F,v 1.4 2003-10-17 22:54:46 carlfahl + rotmat.F,v 1.3 2001-01-19 17:43:14 windus + rgeom.F,v 1.4 2003-10-17 22:54:46 carlfahl + saddle.F,v 1.3 2001-01-19 17:43:14 windus + react.F,v 1.3 2001-01-19 17:43:13 windus + pythag.F,v 1.1 2001-01-19 17:43:13 windus + pot2.F,v 1.4 2001-01-31 21:42:08 windus + path.F,v 1.5 2007-01-18 16:52:03 d3p307 + setpth.F,v 1.4 2003-10-17 22:54:46 carlfahl + projct.F,v 1.2 2007-01-18 17:15:01 d3p307 + rword.F,v 1.2 2001-01-08 15:52:01 windus + atsym.F,v 1.1 2001-01-19 17:43:11 windus + wfiles.F,v 1.4 2003-10-17 22:54:46 carlfahl + trans.F,v 1.3 2001-01-19 17:43:15 windus + rotx.F,v 1.3 2001-01-19 17:43:14 windus + nwc_gen.F,v 1.12 2007-01-18 18:06:09 d3p307 + drdyP.fh,v 1.2 2001-01-19 17:43:11 windus + rline.F,v 1.3 2001-01-19 17:43:14 windus + pmclqa.F,v 1.3 2001-01-19 17:43:12 windus + pmlqa.F,v 1.5 2003-10-17 22:54:46 carlfahl + sumout.F,v 1.1 2001-01-19 17:43:14 windus + + module vscf + ------------ + vscf_input.F,v 1.4 2007-04-06 16:29:19 windus + vscf.F,v 1.15 2007-10-09 17:06:13 bert + + module qmmm + ------------ + qmmm_params.fh,v 1.10 2006-02-14 01:08:56 marat + qmmm.F,v 1.70 2007-10-15 15:32:42 bert + task_qmmm_energy.F,v 1.35 2006-05-30 22:20:40 marat + task_qmmm_energy.F,v 1.35 2006-05-30 22:20:40 marat + task_qmmm_energy.F,v 1.35 2006-05-30 22:20:40 marat + qmmm_link.F,v 1.5 2005-12-03 00:53:54 marat + qmmm_link_data.fh,v 1.1 2005-06-02 19:59:04 marat + qmmm_lbfgsb.F,v 1.11 2008-12-04 17:01:00 d3p852 + qmmm_esp.F,v 1.26 2006-04-09 07:18:57 marat + qmmm_esp.F,v 1.26 2006-04-09 07:18:57 marat + qmmm.fh,v 1.30 2006-02-22 01:12:07 marat + qmmm_bq_data.fh,v 1.9 2005-12-16 02:18:07 marat + qmmm_output.F,v 1.23 2006-03-07 23:15:51 marat + task_qmmm_gradient.F,v 1.55 2007-09-10 02:37:31 mara + qmmm_data.fh,v 1.24 2006-02-22 01:12:07 marat + qmmm_geom_data.fh,v 1.3 2005-06-15 05:39:00 marat + mm_interface.F,v 1.91 2007-10-09 17:11:21 marat + qmmm_cons.F,v 1.21 2006-02-09 07:53:25 marat + task_qmmm_optimize.F,v 1.59 2009-02-03 18:13:20 mara + task_qmmm_optimize.F,v 1.59 2009-02-03 18:13:20 mara + task_qmmm_optimize.F,v 1.59 2009-02-03 18:13:20 mara + task_qmmm_optimize.F,v 1.59 2009-02-03 18:13:20 mara + task_qmmm_optimize.F,v 1.59 2009-02-03 18:13:20 mara + task_qmmm_optimize.F,v 1.59 2009-02-03 18:13:20 mara + task_qmmm_optimize.F,v 1.59 2009-02-03 18:13:20 mara + qmmm_bq.F,v 1.16 2008-09-05 18:35:06 marat + task_qmmm_abc.F,v 1.12 2006-06-09 20:58:55 edo + task_qmmm_dynamics.F,v 1.10 2006-02-17 20:18:43 mara + task_qmmm_dynamics.F,v 1.10 2006-02-17 20:18:43 mara + task_qmmm_dynamics.F,v 1.10 2006-02-17 20:18:43 mara + qmmm_pes.F,v 1.15 2009-02-03 18:14:53 marat + qmmm_pes.F,v 1.15 2009-02-03 18:14:53 marat + qmmm_geom.F,v 1.91 2006-05-28 00:18:03 marat + qmmm_property.F,v 1.1 2006-01-22 07:03:30 marat + qmmm_main.F,v 1.45 2005-12-16 02:18:07 marat + mm_utils.fh,v 1.10 2005-10-12 00:46:32 marat + task_qmmm_fep.F,v 1.9 2009-02-03 18:14:15 marat + qmmm_utils.F,v 1.21 2007-10-09 17:20:41 marat + qmmm_cons_data.fh,v 1.1 2005-08-16 22:09:42 marat + + module qmd + ----------- + qmd_common.fh,v 1.1 2000-10-24 02:37:35 d3j191 + qmd_main.F,v 1.3 2003-10-17 22:58:06 carlfahl + qmd_start.F,v 1.2 2003-10-17 22:58:06 carlfahl + + module etrans + -------------- + et_dgefa.F,v 1.4 2003-03-20 20:45:33 edo + et_calc.F,v 1.24 2005-10-04 01:35:49 edo + et_input.F,v 1.9 2003-10-17 22:54:54 carlfahl + et_det.F,v 1.6 2003-10-27 23:17:44 marat + et_vectors_inp.F,v 1.3 2004-04-23 20:35:45 edo + et_2e.F,v 1.16 2003-10-17 22:54:54 carlfahl + + module tce + ----------- + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t1.F,v 1.3 2005-12-16 22:04:52 kowalski + mbpt3_t1.F,v 1.3 2005-12-16 22:04:52 kowalski + mbpt3_t1.F,v 1.3 2005-12-16 22:04:52 kowalski + mbpt3_t1.F,v 1.3 2005-12-16 22:04:52 kowalski + mbpt3_t1.F,v 1.3 2005-12-16 22:04:52 kowalski + mbpt3_t1.F,v 1.3 2005-12-16 22:04:52 kowalski + mbpt3_t1.F,v 1.3 2005-12-16 22:04:52 kowalski + mbpt3_t1.F,v 1.3 2005-12-16 22:04:52 kowalski + mbpt3_t1.F,v 1.3 2005-12-16 22:04:52 kowalski + mbpt3_e.F,v 1.3 2005-12-16 22:04:52 kowalski + mbpt3_e.F,v 1.3 2005-12-16 22:04:52 kowalski + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce_create_y4.F,v 1.3 2008-02-16 02:42:55 jhammond + tce_create_y1.F,v 1.3 2008-02-16 02:42:54 jhammond + get_hash_block_ma.F,v 1.1 2008-10-08 20:46:07 kowals + beta_3_4_10_7.F,v 1.1 2007-10-29 02:27:53 jhammond + offset_beta_3_4_8_1.F,v 1.1 2007-10-29 02:28:13 jham + beta_3_7_8.F,v 1.1 2007-10-29 02:27:59 jhammond + beta_1_4_6_3_1.F,v 1.1 2007-10-29 02:27:48 jhammond + beta_3_4_10_4.F,v 1.1 2007-10-29 02:27:52 jhammond + beta_2.F,v 1.1 2007-10-29 02:27:48 jhammond + beta_3_7_2.F,v 1.1 2007-10-29 02:27:57 jhammond + offset_beta_1_1_2_1.F,v 1.1 2007-10-29 02:28:02 jham + offset_beta_3_6_4_2_1.F,v 1.1 2007-10-29 02:28:13 jh + offset_beta_1_2_2_1.F,v 1.1 2007-10-29 02:28:03 jham + offset_beta_3_1_4_1.F,v 1.1 2007-10-29 02:28:09 jham + beta_4_3.F,v 1.1 2007-10-29 02:28:00 jhammond + beta_3_2_9_1_1.F,v 1.1 2007-10-29 02:27:51 jhammond + beta_3_7_5_2.F,v 1.1 2007-10-29 02:27:58 jhammond + offset_beta_3_4_14_1_1.F,v 1.1 2007-10-29 02:28:12 j + offset_beta_3_7_7_1.F,v 1.1 2007-10-29 02:28:14 jham + beta_1_3_1_7.F,v 1.1 2007-10-29 02:27:44 jhammond + beta_1_3_6_2.F,v 1.1 2007-10-29 02:27:45 jhammond + beta_3_4_4.F,v 1.1 2007-10-29 02:27:54 jhammond + beta_3_7_3_1.F,v 1.1 2007-10-29 02:27:57 jhammond + beta_3_7_6_2.F,v 1.1 2007-10-29 02:27:59 jhammond + beta_3_7_5_1.F,v 1.1 2007-10-29 02:27:58 jhammond + offset_beta_4_2_1.F,v 1.1 2007-10-29 02:28:14 jhammo + beta_3_6_1_2.F,v 1.1 2007-10-29 02:27:56 jhammond + offset_beta_1_3_1_3_1.F,v 1.1 2007-10-29 02:28:03 jh + beta_3_4_3_2.F,v 1.1 2007-10-29 02:27:54 jhammond + beta_1_1_1_1_1.F,v 1.1 2007-10-29 02:27:41 jhammond + beta_3_7_6_1.F,v 1.1 2007-10-29 02:27:59 jhammond + beta_1_3_6_2_1.F,v 1.1 2007-10-29 02:27:45 jhammond + offset_beta_3_7_8_1.F,v 1.1 2007-10-29 02:28:14 jham + beta_3_4_10_8.F,v 1.1 2007-10-29 02:27:53 jhammond + offset_beta_1_1_1_2_1.F,v 1.1 2007-10-29 02:28:02 jh + offset_beta_1_4_6_1_1_1.F,v 1.1 2007-10-29 02:28:08 + beta_4_1_1.F,v 1.1 2007-10-29 02:28:00 jhammond + beta_1_3_1_2.F,v 1.1 2007-10-29 02:27:43 jhammond + beta_1_4_6_2.F,v 1.1 2007-10-29 02:27:48 jhammond + offset_beta_3_5_1_1.F,v 1.1 2007-10-29 02:28:13 jham + beta_3_2_3.F,v 1.1 2007-10-29 02:27:50 jhammond + beta_3_7_6_4_1.F,v 1.1 2007-10-29 02:27:59 jhammond + beta_3_4_8.F,v 1.1 2007-10-29 02:27:55 jhammond + beta_3_2_3_1.F,v 1.1 2007-10-29 02:27:50 jhammond + offset_beta_1_4_1_5_1.F,v 1.1 2007-10-29 02:28:06 jh + beta_3_6_1_1.F,v 1.1 2007-10-29 02:27:56 jhammond + beta_3_4_2.F,v 1.1 2007-10-29 02:27:54 jhammond + beta_3_2_4.F,v 1.1 2007-10-29 02:27:51 jhammond + beta_3_6_4.F,v 1.1 2007-10-29 02:27:56 jhammond + beta_3_6.F,v 1.1 2007-10-29 02:27:56 jhammond + beta_1_3_1_8.F,v 1.1 2007-10-29 02:27:44 jhammond + beta_3_4_5.F,v 1.1 2007-10-29 02:27:55 jhammond + offset_beta_1_4_1_1.F,v 1.1 2007-10-29 02:28:06 jham + beta_3_6_6_1.F,v 1.1 2007-10-29 02:27:57 jhammond + beta_1_1_3_2_1.F,v 1.1 2007-10-29 02:27:42 jhammond + beta_3_7_4_1_2.F,v 1.1 2007-10-29 02:27:57 jhammond + beta_1_4_1_1_2_1.F,v 1.1 2007-10-29 02:27:46 jhammon + beta_3_6_7_1_1.F,v 1.1 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ccsdt_lr_alpha2_9_28_1_3_1.F,v 1.1 2008-09-17 03:19: + OFFSET_ccsdt_lr_alpha2_6_3_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha1_1_4_2.F,v 1.1 2008-09-17 03:18:00 jh + OFFSET_ccsdt_lr_alpha2_10_3_1.F,v 1.1 2008-09-17 03: + OFFSET_ccsdt_lr_alpha2_3_5_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha1_2_3.F,v 1.1 2008-09-17 03:18:04 jham + OFFSET_ccsdt_lr_alpha2_6_1_1.F,v 1.1 2008-09-17 03:1 + OFFSET_ccsdt_lr_alpha2_9_5_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_1.F,v 1.1 2008-09-17 03:18:51 jham + OFFSET_ccsdt_lr_alpha2_9_16_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_9_1.F,v 1.1 2008-09-17 03:19:38 jh + ccsdt_lr_alpha2_9_22_9_2_1.F,v 1.1 2008-09-17 03:19: + ccsdt_lr_alpha2_3_3_1.F,v 1.1 2008-09-17 03:18:21 jh + ccsdt_lr_alpha2_9_15_1_3_1.F,v 1.1 2008-09-17 03:18: + ccsdt_lr_alpha2_9_22_8_1_2.F,v 1.1 2008-09-17 03:19: + OFFSET_ccsdt_lr_alpha2_9_21_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_9_11_1.F,v 1.1 2008-09-17 03: + OFFSET_ccsdt_lr_alpha2_9_28_5_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_3_1_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_6_18.F,v 1.1 2008-09-17 03:18:34 jha + ccsdt_lr_alpha2_7_10_1.F,v 1.1 2008-09-17 03:18:41 j + OFFSET_ccsdt_lr_alpha2_7_7_4_1.F,v 1.1 2008-09-17 03 + ccsdt_lr_alpha2_6_10_2.F,v 1.1 2008-09-17 03:18:28 j + OFFSET_ccsdt_lr_alpha2_6_18_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_10_13.F,v 1.1 2008-09-17 03:18:12 jh + OFFSET_ccsdt_lr_alpha2_10_13_4_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_alpha2_7_5_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_3.F,v 1.1 2008-09-17 03:18:19 jhammo + ccsdt_lr_alpha2_10_8_1.F,v 1.1 2008-09-17 03:18:16 j + OFFSET_ccsdt_lr_alpha2_6_6_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_22_3_1.F,v 1.1 2008-09-17 03:19:10 + ccsdt_lr_alpha2_7_7_4_1.F,v 1.1 2008-09-17 03:18:49 + OFFSET_ccsdt_lr_alpha2_10_6_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_9_15_2_1.F,v 1.1 2008-09-17 03:18:55 + ccsdt_lr_alpha2_6_4.F,v 1.1 2008-09-17 03:18:38 jham + ccsdt_lr_alpha2_9_8.F,v 1.1 2008-09-17 03:19:37 jham + ccsdt_lr_alpha2_7_13_1_2.F,v 1.1 2008-09-17 03:18:42 + ccsdt_lr_alpha2_9_23.F,v 1.1 2008-09-17 03:19:15 jha + ccsdt_lr_alpha2_7_1.F,v 1.1 2008-09-17 03:18:41 jham + ccsdt_lr_alpha2_6_1_1.F,v 1.1 2008-09-17 03:18:35 jh + OFFSET_ccsdt_lr_alpha2_4_1.F,v 1.1 2008-09-17 03:17: + ccsdt_lr_alpha2_7_10.F,v 1.1 2008-09-17 03:18:41 jha + ccsdt_lr_alpha2_9_22_7_2.F,v 1.1 2008-09-17 03:19:13 + OFFSET_ccsdt_lr_alpha2_3_9_1_1.F,v 1.1 2008-09-17 03 + ccsdt_lr_alpha2_9_28_8_1_1.F,v 1.1 2008-09-17 03:19: + ccsdt_lr_alpha2_9_28_3_1.F,v 1.1 2008-09-17 03:19:23 + OFFSET_ccsdt_lr_alpha2_9_12_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_10_8.F,v 1.1 2008-09-17 03:18:16 jha + ccsdt_lr_alpha2_5_4.F,v 1.1 2008-09-17 03:18:27 jham + ccsdt_lr_alpha2_3_9_1.F,v 1.1 2008-09-17 03:18:23 jh + ccsdt_lr_alpha2_7_15_1_1.F,v 1.1 2008-09-17 03:18:44 + OFFSET_ccsdt_lr_alpha2_7_15_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_6_1.F,v 1.1 2008-09-17 03:18:27 jham + OFFSET_ccsdt_lr_alpha2_9_22_1_4_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_alpha2_9_15_6_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_22_8_1.F,v 1.1 2008-09-17 03:19:13 + ccsdt_lr_alpha2_6_3_4_1.F,v 1.1 2008-09-17 03:18:37 + ccsdt_lr_alpha2_9_15_1.F,v 1.1 2008-09-17 03:18:53 j + ccsdt_lr_alpha2_9_31_2_1.F,v 1.1 2008-09-17 03:19:30 + ccsdt_lr_alpha2_9_32_1_1.F,v 1.1 2008-09-17 03:19:31 + OFFSET_ccsdt_lr_alpha2_9_28_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_7_7_3.F,v 1.1 2008-09-17 03:18:48 jh + ccsdt_lr_alpha2_9_34_1.F,v 1.1 2008-09-17 03:19:33 j + ccsdt_lr_alpha2_9_31.F,v 1.1 2008-09-17 03:19:29 jha + ccsdt_lr_alpha2_10_11_1.F,v 1.1 2008-09-17 03:18:10 + ccsdt_lr_alpha1_2_1.F,v 1.1 2008-09-17 03:18:03 jham + ccsdt_lr_alpha2_3_4_3.F,v 1.1 2008-09-17 03:18:22 jh + ccsdt_lr_alpha2_10_3.F,v 1.1 2008-09-17 03:18:14 jha + ccsdt_lr_alpha2_9_21.F,v 1.1 2008-09-17 03:19:04 jha + ccsdt_lr_alpha2_7_1_4.F,v 1.1 2008-09-17 03:18:45 jh + ccsdt_lr_alpha2_6_15_4_1.F,v 1.1 2008-09-17 03:18:32 + OFFSET_ccsdt_lr_alpha2_7_14_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_15_4_2_1.F,v 1.1 2008-09-17 03:18: + ccsdt_lr_alpha2_6_12_1.F,v 1.1 2008-09-17 03:18:30 j + ccsdt_lr_alpha2_9_31_4.F,v 1.1 2008-09-17 03:19:30 j + ccsdt_lr_alpha2_6_17_2_1.F,v 1.1 2008-09-17 03:18:34 + ccsdt_lr_alpha2_9_15_8_1_1.F,v 1.1 2008-09-17 03:18: + ccsdt_lr_alpha2_9_15_4_2.F,v 1.1 2008-09-17 03:18:56 + ccsdt_lr_alpha2_6_15_3_1.F,v 1.1 2008-09-17 03:18:32 + OFFSET_ccsdt_lr_alpha2_3_1_3_1.F,v 1.1 2008-09-17 03 + ccsdt_lr_alpha2_9_22_4_4_2.F,v 1.1 2008-09-17 03:19: + ccsdt_lr_alpha2_6_10_6.F,v 1.1 2008-09-17 03:18:29 j + ccsdt_lr_alpha2_9_22_10.F,v 1.1 2008-09-17 03:19:06 + ccsdt_lr_alpha2_6_16.F,v 1.1 2008-09-17 03:18:33 jha + ccsdt_lr_alpha2_9_11_1.F,v 1.1 2008-09-17 03:18:51 j + OFFSET_ccsdt_lr_alpha2_4_3_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_4_4.F,v 1.1 2008-09-17 03:19:34 jh + ccsdt_lr_alpha2_9_28_1_4_2.F,v 1.1 2008-09-17 03:19: + ccsdt_lr_alpha2_9_28_1_3_2.F,v 1.1 2008-09-17 03:19: + ccsdt_lr_alpha2_9_22_1_3.F,v 1.1 2008-09-17 03:19:07 + ccsdt_lr_alpha2_5_3.F,v 1.1 2008-09-17 03:18:27 jham + ccsdt_lr_alpha2_9_22_4.F,v 1.1 2008-09-17 03:19:10 j + ccsdt_lr_alpha2_5_1.F,v 1.1 2008-09-17 03:18:26 jham + ccsdt_lr_alpha2_6_18_2_1.F,v 1.1 2008-09-17 03:18:35 + ccsdt_lr_alpha2_6_15_5_1.F,v 1.1 2008-09-17 03:18:32 + OFFSET_ccsdt_lr_alpha2_9_25_1.F,v 1.1 2008-09-17 03: + OFFSET_ccsdt_lr_alpha2_10_9_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_2_2_2.F,v 1.1 2008-09-17 03:18:18 jh + ccsdt_lr_alpha2_6_17_1.F,v 1.1 2008-09-17 03:18:33 j + OFFSET_ccsdt_lr_alpha2_6_4_1.F,v 1.1 2008-09-17 03:1 + OFFSET_ccsdt_lr_alpha2_6_15_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_9_15_1_3_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_alpha2_9_33_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_10_12_1_1.F,v 1.1 2008-09-17 03:18:1 + ccsdt_lr_alpha1_3.F,v 1.1 2008-09-17 03:18:04 jhammo + OFFSET_ccsdt_lr_alpha2_9_7_3_1.F,v 1.1 2008-09-17 03 + OFFSET_ccsdt_lr_alpha2_9_22_4_4_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_8_1.F,v 1.1 2008-09-17 03:18:50 jham + ccsdt_lr_alpha2_9_13.F,v 1.1 2008-09-17 03:18:52 jha + ccsdt_lr_alpha2_9_31_1_1.F,v 1.1 2008-09-17 03:19:29 + ccsdt_lr_alpha2_9_28_4_1.F,v 1.1 2008-09-17 03:19:23 + OFFSET_ccsdt_lr_alpha2_6_15_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_11_1.F,v 1.1 2008-09-17 03:18:17 jha + OFFSET_ccsdt_lr_alpha2_7_4_1_1.F,v 1.1 2008-09-17 03 + OFFSET_ccsdt_lr_alpha2_4_1_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_6_13_1.F,v 1.1 2008-09-17 03:18:30 j + OFFSET_ccsdt_lr_alpha2_7_14_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_9_15_4_3_2.F,v 1.1 2008-09-17 03:18: + ccsdt_lr_alpha2_9_32.F,v 1.1 2008-09-17 03:19:31 jha + ccsdt_lr_alpha2_3_2_1.F,v 1.1 2008-09-17 03:18:21 jh + OFFSET_ccsdt_lr_alpha2_9_24_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_2_4_1.F,v 1.1 2008-09-17 03:19:28 + ccsdt_lr_alpha2_6_7.F,v 1.1 2008-09-17 03:18:40 jham + OFFSET_ccsdt_lr_alpha2_10_1_1.F,v 1.1 2008-09-17 03: + OFFSET_ccsdt_lr_alpha2_9_10_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_9_28_4.F,v 1.1 2008-09-17 03:19:23 j + ccsdt_lr_alpha2_9_27_1.F,v 1.1 2008-09-17 03:19:19 j + OFFSET_ccsdt_lr_alpha2_9_18_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha1_1_7_1.F,v 1.1 2008-09-17 03:18:03 jh + ccsdt_lr_alpha2_9_27_2.F,v 1.1 2008-09-17 03:19:20 j + ccsdt_lr_alpha2_9_7_1.F,v 1.1 2008-09-17 03:19:36 jh + OFFSET_ccsdt_lr_alpha2_7_2_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_3_1.F,v 1.1 2008-09-17 03:19:33 jh + OFFSET_ccsdt_lr_alpha2_9_22_4_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_15_6.F,v 1.1 2008-09-17 03:18:57 j + ccsdt_lr_alpha1_1_4.F,v 1.1 2008-09-17 03:18:00 jham + ccsdt_lr_alpha2_9_25_1_1.F,v 1.1 2008-09-17 03:19:17 + OFFSET_ccsdt_lr_alpha2_6_3_7_1.F,v 1.1 2008-09-17 03 + OFFSET_ccsdt_lr_alpha2_9_22_9_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_4_4_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_28_4_3_2.F,v 1.1 2008-09-17 03:19: + OFFSET_ccsdt_lr_alpha2_9_28_6_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_7_12_2.F,v 1.1 2008-09-17 03:18:42 j + OFFSET_ccsdt_lr_alpha2_9_22_8_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_9_25.F,v 1.1 2008-09-17 03:19:17 jha + ccsdt_lr_alpha2_9_15_1_2_1.F,v 1.1 2008-09-17 03:18: + ccsdt_lr_alpha2_9_2_2.F,v 1.1 2008-09-17 03:19:27 jh + ccsdt_lr_alpha2_9_34.F,v 1.1 2008-09-17 03:19:33 jha + ccsdt_lr_alpha2_9_32_1.F,v 1.1 2008-09-17 03:19:31 j + ccsdt_lr_alpha2_2_1.F,v 1.1 2008-09-17 03:18:17 jham + ccsdt_lr_alpha2_10_10_1.F,v 1.1 2008-09-17 03:18:09 + ccsdt_lr_alpha1_1_5.F,v 1.1 2008-09-17 03:18:01 jham + ccsdt_lr_alpha2_10_5_1.F,v 1.1 2008-09-17 03:18:15 j + ccsdt_lr_alpha2_9_28_4_3_1.F,v 1.1 2008-09-17 03:19: + OFFSET_ccsdt_lr_alpha2_6_17_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_15_5.F,v 1.1 2008-09-17 03:18:57 j + ccsdt_lr_alpha2_6_15_6_1.F,v 1.1 2008-09-17 03:18:33 + ccsdt_lr_alpha2_7_13_1.F,v 1.1 2008-09-17 03:18:42 j + ccsdt_lr_alpha2_6_10_3.F,v 1.1 2008-09-17 03:18:28 j + OFFSET_ccsdt_lr_alpha2_9_15_7_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_28_1_1.F,v 1.1 2008-09-17 03:19:21 + ccsdt_lr_alpha2_10_11_2.F,v 1.1 2008-09-17 03:18:10 + ccsdt_lr_alpha1_1_9.F,v 1.1 2008-09-17 03:18:03 jham + ccsdt_lr_alpha2_7_15.F,v 1.1 2008-09-17 03:18:43 jha + ccsdt_lr_alpha2_10_12_3.F,v 1.1 2008-09-17 03:18:11 + ccsdt_lr_alpha2_9_29_1.F,v 1.1 2008-09-17 03:19:26 j + ccsdt_lr_alpha2_3_1_3_1.F,v 1.1 2008-09-17 03:18:20 + OFFSET_ccsdt_lr_alpha2_9_1.F,v 1.1 2008-09-17 03:17: + ccsdt_lr_alpha2_9_2_3_1.F,v 1.1 2008-09-17 03:19:27 + OFFSET_ccsdt_lr_alpha2_10_13_1.F,v 1.1 2008-09-17 03 + OFFSET_ccsdt_lr_alpha2_9_18_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_17.F,v 1.1 2008-09-17 03:18:59 jha + ccsdt_lr_alpha2_10_10.F,v 1.1 2008-09-17 03:18:09 jh + ccsdt_lr_alpha2_8_2_1.F,v 1.1 2008-09-17 03:18:51 jh + ccsdt_lr_alpha2_7_7_1.F,v 1.1 2008-09-17 03:18:47 jh + ccsdt_lr_alpha2_10_13_4.F,v 1.1 2008-09-17 03:18:13 + ccsdt_lr_alpha2_3_1_3.F,v 1.1 2008-09-17 03:18:20 jh + ccsdt_lr_alpha2_7_14_2.F,v 1.1 2008-09-17 03:18:43 j + OFFSET_ccsdt_lr_alpha2_9_26_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_6_12.F,v 1.1 2008-09-17 03:18:30 jha + ccsdt_lr_alpha2_9_17_1_1.F,v 1.1 2008-09-17 03:19:00 + ccsdt_lr_alpha2_9_28_6.F,v 1.1 2008-09-17 03:19:25 j + OFFSET_ccsdt_lr_alpha2_7_3_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_20_1.F,v 1.1 2008-09-17 03:19:04 j + ccsdt_lr_alpha2_9_26_2.F,v 1.1 2008-09-17 03:19:19 j + OFFSET_ccsdt_lr_alpha2_9_15_4_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_6.F,v 1.1 2008-09-17 03:18:27 jhammo + ccsdt_lr_alpha2_7_7_2.F,v 1.1 2008-09-17 03:18:48 jh + ccsdt_lr_alpha2_9_24_2.F,v 1.1 2008-09-17 03:19:16 j + ccsdt_lr_alpha2_9_22_1_3_2.F,v 1.1 2008-09-17 03:19: + ccsdt_lr_alpha2_9_25_4_1.F,v 1.1 2008-09-17 03:19:18 + OFFSET_ccsdt_lr_alpha2_9_28_4_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_9_20_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_7_11_1.F,v 1.1 2008-09-17 03:18:41 j + OFFSET_ccsdt_lr_alpha2_9_15_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_9_26_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_9_19_1_1.F,v 1.1 2008-09-17 03:19:02 + ccsdt_lr_alpha2_10_11_3.F,v 1.1 2008-09-17 03:18:10 + ccsdt_lr_alpha2_2_1_1.F,v 1.1 2008-09-17 03:18:17 jh + ccsdt_lr_alpha2_9_28_1_3.F,v 1.1 2008-09-17 03:19:21 + OFFSET_ccsdt_lr_alpha2_9_28_8_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_3_4_4_1.F,v 1.1 2008-09-17 03:18:22 + OFFSET_ccsdt_lr_alpha2_3_9_2_1.F,v 1.1 2008-09-17 03 + ccsdt_lr_alpha2_7_14.F,v 1.1 2008-09-17 03:18:43 jha + ccsdt_lr_alpha2_9_22_10_1.F,v 1.1 2008-09-17 03:19:0 + ccsdt_lr_alpha2_7_9.F,v 1.1 2008-09-17 03:18:49 jham + OFFSET_ccsdt_lr_alpha2_9_22_10_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_9_2_4.F,v 1.1 2008-09-17 03:19:27 jh + ccsdt_lr_alpha2_6_14_1.F,v 1.1 2008-09-17 03:18:31 j + OFFSET_ccsdt_lr_alpha2_9_16_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_1.F,v 1.1 2008-09-17 03:18:09 jhammo + OFFSET_ccsdt_lr_alpha2_7_1_3_1.F,v 1.1 2008-09-17 03 + OFFSET_ccsdt_lr_alpha2_9_15_4_2_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_alpha2_9_15_8_1_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_alpha2_10_12_4_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha1_4_2.F,v 1.1 2008-09-17 03:18:05 jham + ccsdt_lr_alpha2_9_25_4.F,v 1.1 2008-09-17 03:19:18 j + ccsdt_lr_alpha2_9_6.F,v 1.1 2008-09-17 03:19:35 jham + ccsdt_lr_alpha2_5_1_1.F,v 1.1 2008-09-17 03:18:26 jh + ccsdt_lr_alpha2_7_8_1.F,v 1.1 2008-09-17 03:18:49 jh + ccsdt_lr_alpha2_10_7.F,v 1.1 2008-09-17 03:18:15 jha + ccsdt_lr_alpha2_9_20_2_1.F,v 1.1 2008-09-17 03:19:04 + ccsdt_lr_alpha2_9_15_6_1.F,v 1.1 2008-09-17 03:18:57 + ccsdt_lr_alpha2_9_15_8_2.F,v 1.1 2008-09-17 03:18:58 + OFFSET_ccsdt_lr_alpha2_9_22_7_2_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_alpha2_9_14_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_6_3_5_1.F,v 1.1 2008-09-17 03:18:38 + ccsdt_lr_alpha2_9_15_7_1.F,v 1.1 2008-09-17 03:18:57 + ccsdt_lr_alpha2_3_7_1.F,v 1.1 2008-09-17 03:18:23 jh + OFFSET_ccsdt_lr_alpha2_9_28_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_7_2.F,v 1.1 2008-09-17 03:19:36 jh + ccsdt_lr_alpha2_2_4.F,v 1.1 2008-09-17 03:18:18 jham + ccsdt_lr_alpha2_7_8.F,v 1.1 2008-09-17 03:18:49 jham + OFFSET_ccsdt_lr_alpha2_6_9_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_7_13_2_1.F,v 1.1 2008-09-17 03:18:43 + OFFSET_ccsdt_lr_alpha2_6_10_7_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_31_3.F,v 1.1 2008-09-17 03:19:30 j + ccsdt_lr_alpha2_9_28_1_2.F,v 1.1 2008-09-17 03:19:21 + OFFSET_ccsdt_lr_alpha2_7_6_1.F,v 1.1 2008-09-17 03:1 + OFFSET_ccsdt_lr_alpha2_9_22_4_3_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_10_12_2_1.F,v 1.1 2008-09-17 03:18:1 + ccsdt_lr_alpha2_9_30_1.F,v 1.1 2008-09-17 03:19:28 j + ccsdt_lr_alpha1.F,v 1.3 2008-09-17 19:23:47 jhammond + ccsdt_lr_alpha2_3_1_4_1.F,v 1.1 2008-09-17 03:18:20 + OFFSET_ccsdt_lr_alpha2_9_28_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_7_3.F,v 1.1 2008-09-17 03:18:46 jham + OFFSET_ccsdt_lr_alpha2_9_29_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_4_2_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_16_2_1.F,v 1.1 2008-09-17 03:18:59 + OFFSET_ccsdt_lr_alpha2_3_8_1.F,v 1.1 2008-09-17 03:1 + OFFSET_ccsdt_lr_alpha2_6_10_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_7.F,v 1.1 2008-09-17 03:18:41 jhammo + OFFSET_ccsdt_lr_alpha2_9_13_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_4_2_1.F,v 1.1 2008-09-17 03:18:25 jh + ccsdt_lr_alpha2_9_22_8.F,v 1.1 2008-09-17 03:19:13 j + OFFSET_ccsdt_lr_alpha2_9_17_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_6_11_1.F,v 1.1 2008-09-17 03:18:30 j + OFFSET_ccsdt_lr_alpha2_9_32_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_6_15_4.F,v 1.1 2008-09-17 03:18:32 j + ccsdt_lr_alpha2_9_22_1_2.F,v 1.1 2008-09-17 03:19:07 + ccsdt_lr_alpha2_9_15_8.F,v 1.1 2008-09-17 03:18:58 j + ccsdt_lr_alpha2_9_7_3_1.F,v 1.1 2008-09-17 03:19:36 + ccsdt_lr_alpha2_9_22_1.F,v 1.1 2008-09-17 03:19:06 j + OFFSET_ccsdt_lr_alpha2_3_4_4_1.F,v 1.1 2008-09-17 03 + ccsdt_lr_alpha2_10_13_1.F,v 1.1 2008-09-17 03:18:12 + ccsdt_lr_alpha2_9_4.F,v 1.1 2008-09-17 03:19:34 jham + ccsdt_lr_alpha2_9_23_1.F,v 1.1 2008-09-17 03:19:15 j + OFFSET_ccsdt_lr_alpha2_8_1_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_15_2.F,v 1.1 2008-09-17 03:18:55 j + ccsdt_lr_alpha2_3_6.F,v 1.1 2008-09-17 03:18:23 jham + OFFSET_ccsdt_lr_alpha2_3_4_3_1.F,v 1.1 2008-09-17 03 + ccsdt_lr_alpha2_3_2.F,v 1.1 2008-09-17 03:18:20 jham + ccsdt_lr_alpha2_9_28_5_1.F,v 1.1 2008-09-17 03:19:25 + OFFSET_ccsdt_lr_alpha2_6_10_6_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_7_12_1_1.F,v 1.1 2008-09-17 03:18:42 + ccsdt_lr_alpha2_7_12_1.F,v 1.1 2008-09-17 03:18:41 j + ccsdt_lr_alpha2_7_4_1_2.F,v 1.1 2008-09-17 03:18:47 + OFFSET_ccsdt_lr_alpha2_10_7_1.F,v 1.1 2008-09-17 03: + OFFSET_ccsdt_lr_alpha2_9_24_1.F,v 1.1 2008-09-17 03: + OFFSET_ccsdt_lr_alpha2_9_20_1.F,v 1.1 2008-09-17 03: + OFFSET_ccsdt_lr_alpha2_9_27_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_9_28_1_4_1.F,v 1.1 2008-09-17 03:19: + OFFSET_ccsdt_lr_alpha2_9_25_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_15_4_2_2.F,v 1.1 2008-09-17 03:18: + ccsdt_lr_alpha2_6_10_4_1.F,v 1.1 2008-09-17 03:18:29 + ccsdt_lr_alpha2_9_17_2_1.F,v 1.1 2008-09-17 03:19:00 + ccsdt_lr_alpha2_7_14_1.F,v 1.1 2008-09-17 03:18:43 j + ccsdt_lr_alpha2_7_13_1_1.F,v 1.1 2008-09-17 03:18:42 + OFFSET_ccsdt_lr_alpha2_10_11_4_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_alpha2_9_22_7_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2.F,v 1.3 2008-09-17 19:23:47 jhammond + ccsdt_lr_alpha2_2_6_1.F,v 1.1 2008-09-17 03:18:19 jh + OFFSET_ccsdt_lr_alpha2_5_2_1.F,v 1.1 2008-09-17 03:1 + OFFSET_ccsdt_lr_alpha2_6_2_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_18_2.F,v 1.1 2008-09-17 03:19:01 j + OFFSET_ccsdt_lr_alpha2_7_1.F,v 1.1 2008-09-17 03:17: + ccsdt_lr_alpha2_9_34_1_1.F,v 1.1 2008-09-17 03:19:33 + ccsdt_lr_alpha2_9_17_2.F,v 1.1 2008-09-17 03:19:00 j + ccsdt_lr_alpha2_7_1_2.F,v 1.1 2008-09-17 03:18:45 jh + OFFSET_ccsdt_lr_alpha2_7_1_4_1.F,v 1.1 2008-09-17 03 + OFFSET_ccsdt_lr_alpha2_9_25_4_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_6_10_3_1.F,v 1.1 2008-09-17 03:18:29 + ccsdt_lr_alpha1_1_9_1.F,v 1.1 2008-09-17 03:18:03 jh + ccsdt_lr_alpha2_9_27_2_1.F,v 1.1 2008-09-17 03:19:20 + ccsdt_lr_alpha1_1_3.F,v 1.1 2008-09-17 03:18:00 jham + ccsdt_lr_alpha1_2_2.F,v 1.1 2008-09-17 03:18:03 jham + OFFSET_ccsdt_lr_alpha2_9_27_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_7_13_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_9_7_3.F,v 1.1 2008-09-17 03:19:36 jh + ccsdt_lr_alpha2_3_4.F,v 1.1 2008-09-17 03:18:21 jham + ccsdt_lr_alpha2_10_7_1.F,v 1.1 2008-09-17 03:18:15 j + ccsdt_lr_alpha2_7_13_2.F,v 1.1 2008-09-17 03:18:42 j + ccsdt_lr_alpha2_9_22_6.F,v 1.1 2008-09-17 03:19:11 j + OFFSET_ccsdt_lr_alpha2_9_15_5_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_7_14_2_1.F,v 1.1 2008-09-17 03:18:43 + OFFSET_ccsdt_lr_alpha2_6_10_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_3_1_2.F,v 1.1 2008-09-17 03:18:20 jh + ccsdt_lr_alpha2_6_3_4.F,v 1.1 2008-09-17 03:18:37 jh + ccsdt_lr_alpha2_6_5_1.F,v 1.1 2008-09-17 03:18:39 jh + ccsdt_lr_alpha2_6_16_2_1.F,v 1.1 2008-09-17 03:18:33 + OFFSET_ccsdt_lr_alpha2_6_10_4_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_2_1_1.F,v 1.1 2008-09-17 03:1 + OFFSET_ccsdt_lr_alpha2_3_6_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_6_10_5.F,v 1.1 2008-09-17 03:18:29 j + ccsdt_lr_alpha2_9_33_1_1.F,v 1.1 2008-09-17 03:19:32 + ccsdt_lr_alpha2_9_30_1_1.F,v 1.1 2008-09-17 03:19:28 + ccsdt_lr_alpha2_4_1.F,v 1.1 2008-09-17 03:18:24 jham + OFFSET_ccsdt_lr_alpha2_9_32_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_9_28_8_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_4_3_1.F,v 1.1 2008-09-17 03:18:25 jh + OFFSET_ccsdt_lr_alpha2_2_3_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_6_9_2.F,v 1.1 2008-09-17 03:18:40 jh + ccsdt_lr_alpha2_9_15_1_3.F,v 1.1 2008-09-17 03:18:54 + ccsdt_lr_alpha2_9_15_4_3.F,v 1.1 2008-09-17 03:18:56 + ccsdt_lr_alpha2_10_2.F,v 1.1 2008-09-17 03:18:14 jha + ccsdt_lr_alpha2_9_22_7.F,v 1.1 2008-09-17 03:19:12 j + ccsdt_lr_alpha2_9_15_1_1.F,v 1.1 2008-09-17 03:18:54 + OFFSET_ccsdt_lr_alpha2_9_22_9_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_9_4_1.F,v 1.1 2008-09-17 03:19:34 jh + OFFSET_ccsdt_lr_alpha2_6_3_6_1.F,v 1.1 2008-09-17 03 + OFFSET_ccsdt_lr_alpha2_6_11_1.F,v 1.1 2008-09-17 03: + OFFSET_ccsdt_lr_alpha2_6_15_5_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_2_2_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_19_3.F,v 1.1 2008-09-17 03:19:02 j + ccsdt_lr_alpha2_3_4_2.F,v 1.1 2008-09-17 03:18:22 jh + OFFSET_ccsdt_lr_alpha2_9_22_10_1_1.F,v 1.1 2008-09-1 + ccsdt_lr_alpha2_6_17_1_1.F,v 1.1 2008-09-17 03:18:34 + ccsdt_lr_alpha2_10.F,v 1.1 2008-09-17 03:18:09 jhamm + ccsdt_lr_alpha2_7_1_3_1.F,v 1.1 2008-09-17 03:18:45 + ccsdt_lr_alpha2_6_4_1.F,v 1.1 2008-09-17 03:18:38 jh + OFFSET_ccsdt_lr_alpha2_9_33_1.F,v 1.1 2008-09-17 03: + OFFSET_ccsdt_lr_alpha2_9_1_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_3_9_2_1.F,v 1.1 2008-09-17 03:18:24 + OFFSET_ccsdt_lr_alpha2_9_31_4_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_7_4.F,v 1.1 2008-09-17 03:18:46 jham + OFFSET_ccsdt_lr_alpha2_7_9_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_19_3_1.F,v 1.1 2008-09-17 03:19:02 + ccsdt_lr_alpha2_9_13_3_1.F,v 1.1 2008-09-17 03:18:53 + ccsdt_lr_alpha2_6_15_1.F,v 1.1 2008-09-17 03:18:31 j + ccsdt_lr_alpha2_9_31_3_1.F,v 1.1 2008-09-17 03:19:30 + ccsdt_lr_alpha2_6_7_1.F,v 1.1 2008-09-17 03:18:40 jh + OFFSET_ccsdt_lr_alpha2_3_7_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha1_1_6.F,v 1.1 2008-09-17 03:18:02 jham + ccsdt_lr_alpha1_1_8.F,v 1.1 2008-09-17 03:18:03 jham + ccsdt_lr_alpha1_1_2.F,v 1.1 2008-09-17 03:18:00 jham + ccsdt_lr_alpha2_6_3_6.F,v 1.1 2008-09-17 03:18:38 jh + OFFSET_ccsdt_lr_alpha2_9_4_3_1.F,v 1.1 2008-09-17 03 + OFFSET_ccsdt_lr_alpha2_9_34_1.F,v 1.1 2008-09-17 03: + OFFSET_ccsdt_lr_alpha2_9_15_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_6_16_2.F,v 1.1 2008-09-17 03:18:33 j + OFFSET_ccsdt_lr_alpha2_9_6_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9.F,v 1.1 2008-09-17 03:18:51 jhammo + ccsdt_lr_alpha2_6_10_4.F,v 1.1 2008-09-17 03:18:29 j + OFFSET_ccsdt_lr_alpha2_9_19_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_7_15_2.F,v 1.1 2008-09-17 03:18:44 j + OFFSET_ccsdt_lr_alpha2_10_13_3_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_10_5.F,v 1.1 2008-09-17 03:18:15 jha + OFFSET_ccsdt_lr_alpha2_8_2_1.F,v 1.1 2008-09-17 03:1 + OFFSET_ccsdt_lr_alpha2_6_15_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_6_3_5.F,v 1.1 2008-09-17 03:18:38 jh + OFFSET_ccsdt_lr_alpha1_1_5_1.F,v 1.1 2008-09-17 03:1 + OFFSET_ccsdt_lr_alpha2_9_2_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_34_2.F,v 1.1 2008-09-17 03:19:33 j + OFFSET_ccsdt_lr_alpha2_7_7_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_23_2_1.F,v 1.1 2008-09-17 03:19:15 + ccsdt_lr_alpha2_10_11_4_1.F,v 1.1 2008-09-17 03:18:1 + ccsdt_lr_alpha2_10_13_1_1.F,v 1.1 2008-09-17 03:18:1 + OFFSET_ccsdt_lr_alpha2_9_15_7_1_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_alpha2_3_3_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha1_4.F,v 1.1 2008-09-17 03:18:04 jhammo + OFFSET_ccsdt_lr_alpha2_9_19_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_3_9_2.F,v 1.1 2008-09-17 03:18:24 jh + ccsdt_lr_alpha2_7_1_4_1.F,v 1.1 2008-09-17 03:18:45 + OFFSET_ccsdt_lr_alpha2_9_22_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_6_11_2.F,v 1.1 2008-09-17 03:18:30 j + OFFSET_ccsdt_lr_alpha2_9_22_1_3_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_9_20_2.F,v 1.1 2008-09-17 03:19:04 j + ccsdt_lr_alpha2_6_5.F,v 1.1 2008-09-17 03:18:39 jham + OFFSET_ccsdt_lr_alpha2_7_15_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_7_12_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_6_8_1.F,v 1.1 2008-09-17 03:18:40 jh + ccsdt_lr_alpha2_4_2.F,v 1.1 2008-09-17 03:18:25 jham + ccsdt_lr_alpha2_6_18_1_1.F,v 1.1 2008-09-17 03:18:35 + ccsdt_lr_alpha2_9_22_1_4_2.F,v 1.1 2008-09-17 03:19: + ccsdt_lr_alpha2_6_13.F,v 1.1 2008-09-17 03:18:30 jha + ccsdt_lr_alpha2_7_4_1.F,v 1.1 2008-09-17 03:18:46 jh + ccsdt_lr_alpha2_9_13_3.F,v 1.1 2008-09-17 03:18:53 j + ccsdt_lr_alpha2_6_3_2_1.F,v 1.1 2008-09-17 03:18:37 + ccsdt_lr_alpha2_9_29.F,v 1.1 2008-09-17 03:19:26 jha + OFFSET_ccsdt_lr_alpha2_11_1.F,v 1.1 2008-09-17 03:17 + ccsdt_lr_alpha2_9_22_5.F,v 1.1 2008-09-17 03:19:11 j + OFFSET_ccsdt_lr_alpha2_9_28_4_3_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_alpha2_9_28_1_4_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_10_6.F,v 1.1 2008-09-17 03:18:15 jha + ccsdt_lr_alpha2_9_22_4_3_1.F,v 1.1 2008-09-17 03:19: + ccsdt_lr_alpha2_4_4_1.F,v 1.1 2008-09-17 03:18:26 jh + ccsdt_lr_alpha2_7_7_3_2.F,v 1.1 2008-09-17 03:18:48 + OFFSET_ccsdt_lr_alpha2_10_4_1.F,v 1.1 2008-09-17 03: + OFFSET_ccsdt_lr_alpha1_1_6_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_6_15_6.F,v 1.1 2008-09-17 03:18:33 j + OFFSET_ccsdt_lr_alpha2_9_22_5_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha1_1_5_3.F,v 1.1 2008-09-17 03:18:01 jh + ccsdt_lr_alpha1_1_4_1.F,v 1.1 2008-09-17 03:18:00 jh + ccsdt_lr_alpha2_9_21_2.F,v 1.1 2008-09-17 03:19:06 j + OFFSET_ccsdt_lr_alpha2_3_9_1.F,v 1.1 2008-09-17 03:1 + OFFSET_ccsdt_lr_alpha2_9_22_8_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_9_22_9_2.F,v 1.1 2008-09-17 03:19:15 + ccsdt_lr_alpha2_3_4_3_1.F,v 1.1 2008-09-17 03:18:22 + ccsdt_lr_alpha2_7_11.F,v 1.1 2008-09-17 03:18:41 jha + ccsdt_lr_alpha2_6_17.F,v 1.1 2008-09-17 03:18:33 jha + ccsdt_lr_alpha2_7_6_1.F,v 1.1 2008-09-17 03:18:47 jh + ccsdt_lr_alpha2_9_33_2.F,v 1.1 2008-09-17 03:19:32 j + OFFSET_ccsdt_lr_alpha2_10_13_2_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_alpha2_6_1.F,v 1.1 2008-09-17 03:17: + ccsdt_lr_alpha2_2_1_2.F,v 1.1 2008-09-17 03:18:17 jh + OFFSET_ccsdt_lr_alpha2_9_4_1.F,v 1.1 2008-09-17 03:1 + OFFSET_ccsdt_lr_alpha2_9_29_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_7_9_1.F,v 1.1 2008-09-17 03:18:49 jh + OFFSET_ccsdt_lr_alpha2_9_27_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_2_6_1.F,v 1.1 2008-09-17 03:1 + OFFSET_ccsdt_lr_alpha2_10_11_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_7_5.F,v 1.1 2008-09-17 03:18:47 jham + ccsdt_lr_alpha2_9_13_2_1.F,v 1.1 2008-09-17 03:18:53 + OFFSET_ccsdt_lr_alpha2_6_7_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_6_6.F,v 1.1 2008-09-17 03:18:39 jham + OFFSET_ccsdt_lr_alpha2_9_28_7_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_10_3_1.F,v 1.1 2008-09-17 03:18:14 j + ccsdt_lr_alpha2_9_28_1_4.F,v 1.1 2008-09-17 03:19:22 + ccsdt_lr_alpha2_9_20_1_1.F,v 1.1 2008-09-17 03:19:04 + OFFSET_ccsdt_lr_alpha2_7_7_3_1.F,v 1.1 2008-09-17 03 + ccsdt_lr_alpha1_1_5_2.F,v 1.1 2008-09-17 03:18:01 jh + ccsdt_lr_alpha1_1_6_1.F,v 1.1 2008-09-17 03:18:02 jh + OFFSET_ccsdt_lr_alpha2_9_17_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_2_5_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_28_6_1.F,v 1.1 2008-09-17 03:19:25 + ccsdt_lr_alpha2_9_15_5_1.F,v 1.1 2008-09-17 03:18:57 + ccsdt_lr_alpha2_9_5_1.F,v 1.1 2008-09-17 03:19:35 jh + OFFSET_ccsdt_lr_alpha2_9_15_1_2_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_alpha2_7_10_1.F,v 1.1 2008-09-17 03: + OFFSET_ccsdt_lr_alpha1_1_8_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_15.F,v 1.1 2008-09-17 03:18:53 jha + ccsdt_lr_alpha2_9_28_7_2.F,v 1.1 2008-09-17 03:19:25 + OFFSET_ccsdt_lr_alpha2_7_12_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_15_3_1.F,v 1.1 2008-09-17 03:18:55 + ccsdt_lr_alpha2_9_28_8.F,v 1.1 2008-09-17 03:19:26 j + ccsdt_lr_alpha2_6_9_1.F,v 1.1 2008-09-17 03:18:40 jh + ccsdt_lr_alpha2_5.F,v 1.1 2008-09-17 03:18:26 jhammo + OFFSET_ccsdt_lr_alpha2_7_15_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_9_19_1.F,v 1.1 2008-09-17 03:19:01 j + ccsdt_lr_alpha1_2.F,v 1.1 2008-09-17 03:18:03 jhammo + ccsdt_lr_alpha2_9_22_8_2.F,v 1.1 2008-09-17 03:19:14 + OFFSET_ccsdt_lr_alpha2_3_1.F,v 1.1 2008-09-17 03:17: + OFFSET_ccsdt_lr_alpha2_10_12_3_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_9_21_1_1.F,v 1.1 2008-09-17 03:19:06 + ccsdt_lr_alpha2_9_34_2_1.F,v 1.1 2008-09-17 03:19:33 + ccsdt_lr_alpha2_9_22_8_2_2.F,v 1.1 2008-09-17 03:19: + OFFSET_ccsdt_lr_alpha2_9_7_2_1.F,v 1.1 2008-09-17 03 + ccsdt_lr_alpha2_9_9.F,v 1.1 2008-09-17 03:19:37 jham + OFFSET_ccsdt_lr_alpha2_9_34_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_9_22_7_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_6_3_4_1.F,v 1.1 2008-09-17 03 + ccsdt_lr_alpha2_9_28_4_3.F,v 1.1 2008-09-17 03:19:23 + ccsdt_lr_alpha2_2_1_3.F,v 1.1 2008-09-17 03:18:17 jh + ccsdt_lr_alpha2_9_7_2_1.F,v 1.1 2008-09-17 03:19:36 + ccsdt_lr_alpha2_8.F,v 1.1 2008-09-17 03:18:50 jhammo + OFFSET_ccsdt_lr_alpha2_9_22_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_3_4_1.F,v 1.1 2008-09-17 03:18:22 jh + ccsdt_lr_alpha2_9_26_1.F,v 1.1 2008-09-17 03:19:18 j + ccsdt_lr_alpha2_9_24_1.F,v 1.1 2008-09-17 03:19:16 j + ccsdt_lr_alpha2_1_1.F,v 1.1 2008-09-17 03:18:17 jham + ccsdt_lr_alpha2_2_6.F,v 1.1 2008-09-17 03:18:19 jham + ccsdt_lr_alpha2_10_12_4_1.F,v 1.1 2008-09-17 03:18:1 + ccsdt_lr_alpha2_10_9.F,v 1.1 2008-09-17 03:18:16 jha + OFFSET_ccsdt_lr_alpha2_9_20_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_6_3_1.F,v 1.1 2008-09-17 03:18:36 jh + ccsdt_lr_alpha2_9_25_1.F,v 1.1 2008-09-17 03:19:17 j + ccsdt_lr_alpha2_3_5.F,v 1.1 2008-09-17 03:18:22 jham + OFFSET_ccsdt_lr_alpha2_9_29_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_6_10_6_1.F,v 1.1 2008-09-17 03:18:29 + OFFSET_ccsdt_lr_alpha2_9_28_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_5_2_2.F,v 1.1 2008-09-17 03:18:27 jh + ccsdt_lr_alpha2_10_2_1.F,v 1.1 2008-09-17 03:18:14 j + ccsdt_lr_alpha1_4_1.F,v 1.1 2008-09-17 03:18:05 jham + ccsdt_lr_alpha2_10_13_4_1.F,v 1.1 2008-09-17 03:18:1 + ccsdt_lr_alpha2_9_32_2.F,v 1.1 2008-09-17 03:19:31 j + OFFSET_ccsdt_lr_alpha2_6_3_2_1.F,v 1.1 2008-09-17 03 + ccsdt_lr_alpha2_9_15_1_2_2.F,v 1.1 2008-09-17 03:18: + ccsdt_lr_alpha2_9_22_6_1.F,v 1.1 2008-09-17 03:19:11 + OFFSET_ccsdt_lr_alpha2_7_14_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_6_16_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_18.F,v 1.1 2008-09-17 03:19:00 jha + ccsdt_lr_alpha2_3_7.F,v 1.1 2008-09-17 03:18:23 jham + ccsdt_lr_alpha2_2_5.F,v 1.1 2008-09-17 03:18:18 jham + ccsdt_lr_alpha2_9_22_8_2_1.F,v 1.1 2008-09-17 03:19: + OFFSET_ccsdt_lr_alpha2_9_13_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_6_3_7_1.F,v 1.1 2008-09-17 03:18:38 + ccsdt_lr_alpha2_10_12_2.F,v 1.1 2008-09-17 03:18:11 + ccsdt_lr_alpha2_6_3.F,v 1.1 2008-09-17 03:18:36 jham + ccsdt_lr_alpha2_9_28_2_1.F,v 1.1 2008-09-17 03:19:23 + ccsdt_lr_alpha1_1_7.F,v 1.1 2008-09-17 03:18:02 jham + ccsdt_lr_alpha2_9_27.F,v 1.1 2008-09-17 03:19:19 jha + OFFSET_ccsdt_lr_alpha2_6_16_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_22_10_2.F,v 1.1 2008-09-17 03:19:0 + ccsdt_lr_alpha2_5_2_1.F,v 1.1 2008-09-17 03:18:26 jh + ccsdt_lr_alpha2_2_4_1.F,v 1.1 2008-09-17 03:18:18 jh + OFFSET_ccsdt_lr_alpha2_6_14_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_9_27_1_1.F,v 1.1 2008-09-17 03:19:20 + ccsdt_lr_alpha2_9_22_1_4.F,v 1.1 2008-09-17 03:19:08 + ccsdt_lr_alpha2_9_30_2.F,v 1.1 2008-09-17 03:19:28 j + ccsdt_lr_alpha2_9_11.F,v 1.1 2008-09-17 03:18:51 jha + OFFSET_ccsdt_lr_alpha2_10_10_1.F,v 1.1 2008-09-17 03 + ccsdt_lr_alpha2_2_2_1.F,v 1.1 2008-09-17 03:18:18 jh + OFFSET_ccsdt_lr_alpha2_9_15_4_3_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_10_13_3.F,v 1.1 2008-09-17 03:18:13 + ccsdt_lr_alpha2_3_6_1.F,v 1.1 2008-09-17 03:18:23 jh + ccsdt_lr_alpha2_6_15_3.F,v 1.1 2008-09-17 03:18:32 j + OFFSET_ccsdt_lr_alpha1_1_1.F,v 1.1 2008-09-17 03:17: + ccsdt_lr_alpha2_9_23_1_1.F,v 1.1 2008-09-17 03:19:15 + ccsdt_lr_alpha2_6_2.F,v 1.1 2008-09-17 03:18:35 jham + ccsdt_lr_alpha2_9_21_1.F,v 1.1 2008-09-17 03:19:06 j + ccsdt_lr_alpha2_9_30.F,v 1.1 2008-09-17 03:19:28 jha + ccsdt_lr_alpha2_9_28_5.F,v 1.1 2008-09-17 03:19:24 j + ccsdt_lr_alpha2_9_22_4_2.F,v 1.1 2008-09-17 03:19:10 + ccsdt_lr_alpha2_7_1_3.F,v 1.1 2008-09-17 03:18:45 jh + ccsdt_lr_alpha2_7_9_2.F,v 1.1 2008-09-17 03:18:50 jh + ccsdt_lr_alpha2_3_4_4.F,v 1.1 2008-09-17 03:18:22 jh + ccsdt_lr_alpha2_5_1_2.F,v 1.1 2008-09-17 03:18:26 jh + ccsdt_lr_alpha2_9_4_4_1.F,v 1.1 2008-09-17 03:19:34 + OFFSET_ccsdt_lr_alpha2_6_5_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_14_1.F,v 1.1 2008-09-17 03:18:53 j + OFFSET_ccsdt_lr_alpha2_9_28_7_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_9_15_8_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_6_2_1.F,v 1.1 2008-09-17 03:18:35 jh + ccsdt_lr_alpha2_9_6_1.F,v 1.1 2008-09-17 03:19:36 jh + ccsdt_lr_alpha2_6_10_7_1.F,v 1.1 2008-09-17 03:18:30 + OFFSET_ccsdt_lr_alpha2_9_30_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_14.F,v 1.1 2008-09-17 03:18:53 jha + ccsdt_lr_alpha2_9_33_1.F,v 1.1 2008-09-17 03:19:32 j + ccsdt_lr_alpha2_9_22_1_4_1.F,v 1.1 2008-09-17 03:19: + OFFSET_ccsdt_lr_alpha2_9_33_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_6_15_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_16_1.F,v 1.1 2008-09-17 03:18:59 j + ccsdt_lr_alpha2_9_20.F,v 1.1 2008-09-17 03:19:04 jha + ccsdt_lr_alpha2_9_29_1_1.F,v 1.1 2008-09-17 03:19:26 + ccsdt_lr_alpha2_7_5_1.F,v 1.1 2008-09-17 03:18:47 jh + ccsdt_lr_alpha2_9_19.F,v 1.1 2008-09-17 03:19:01 jha + ccsdt_lr_alpha2_9_22_9_1_1.F,v 1.1 2008-09-17 03:19: + ccsdt_lr_alpha2_9_28.F,v 1.1 2008-09-17 03:19:21 jha + OFFSET_ccsdt_lr_alpha2_10_11_1.F,v 1.1 2008-09-17 03 + OFFSET_ccsdt_lr_alpha2_9_9_1.F,v 1.1 2008-09-17 03:1 + OFFSET_ccsdt_lr_alpha2_5_1.F,v 1.1 2008-09-17 03:17: + ccsdt_lr_alpha2_9_4_3_1.F,v 1.1 2008-09-17 03:19:34 + OFFSET_ccsdt_lr_alpha2_9_22_8_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_7_7_3_1.F,v 1.1 2008-09-17 03:18:48 + ccsdt_lr_alpha2_9_22_4_4_1.F,v 1.1 2008-09-17 03:19: + ccsdt_lr_alpha2_9_24.F,v 1.1 2008-09-17 03:19:16 jha + ccsdt_lr_alpha2_6_10_5_1.F,v 1.1 2008-09-17 03:18:29 + ccsdt_lr_alpha2_9_28_4_2.F,v 1.1 2008-09-17 03:19:23 + ccsdt_lr_alpha2_7_7.F,v 1.1 2008-09-17 03:18:47 jham + ccsdt_lr_alpha2_9_19_2_1.F,v 1.1 2008-09-17 03:19:02 + ccsdt_lr_alpha2_9_22_4_4.F,v 1.1 2008-09-17 03:19:11 + OFFSET_ccsdt_lr_alpha2_9_21_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_9_22_4_3.F,v 1.1 2008-09-17 03:19:10 + ccsdt_lr_alpha2_7_13.F,v 1.1 2008-09-17 03:18:42 jha + ccsdt_lr_alpha2_10_13_3_1.F,v 1.1 2008-09-17 03:18:1 + OFFSET_ccsdt_lr_alpha2_9_23_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_9_28_7_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_7_3_2.F,v 1.1 2008-09-17 03:18:46 jh + ccsdt_lr_alpha2_9_1_1.F,v 1.1 2008-09-17 03:19:03 jh + ccsdt_lr_alpha2_9_28_7.F,v 1.1 2008-09-17 03:19:25 j + OFFSET_ccsdt_lr_alpha2_10_1.F,v 1.1 2008-09-17 03:17 + ccsdt_lr_alpha2_6_10_7.F,v 1.1 2008-09-17 03:18:29 j + ccsdt_lr_alpha2_9_8_1.F,v 1.1 2008-09-17 03:19:37 jh + OFFSET_ccsdt_lr_alpha2_10_5_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_7_1_3_2.F,v 1.1 2008-09-17 03:18:45 + ccsdt_lr_alpha2_9_30_2_1.F,v 1.1 2008-09-17 03:19:29 + ccsdt_lr_alpha1_3_1.F,v 1.1 2008-09-17 03:18:04 jham + OFFSET_ccsdt_lr_alpha2_7_8_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_6_3_3.F,v 1.1 2008-09-17 03:18:37 jh + ccsdt_lr_alpha2_9_15_1_3_2.F,v 1.1 2008-09-17 03:18: + OFFSET_ccsdt_lr_alpha2_9_22_9_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_10_4_1.F,v 1.1 2008-09-17 03:18:15 j + ccsdt_lr_alpha2_3_9.F,v 1.1 2008-09-17 03:18:23 jham + OFFSET_ccsdt_lr_alpha2_9_19_4_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_13_2.F,v 1.1 2008-09-17 03:18:53 j + ccsdt_lr_alpha2_9_28_7_1.F,v 1.1 2008-09-17 03:19:25 + ccsdt_lr_alpha2_3_8.F,v 1.1 2008-09-17 03:18:23 jham + ccsdt_lr_alpha2_7_1_4_2.F,v 1.1 2008-09-17 03:18:46 + ccsdt_lr_alpha2_9_17_1.F,v 1.1 2008-09-17 03:19:00 j + ccsdt_lr_alpha2_10_11_2_1.F,v 1.1 2008-09-17 03:18:1 + OFFSET_ccsdt_lr_alpha2_9_34_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_22_5_1.F,v 1.1 2008-09-17 03:19:11 + 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ccsdt_y_tr2_10.F,v 1.1 2008-09-17 04:52:13 jhammond + OFFSET_ccsdt_y_tr3_6_3_1.F,v 1.1 2008-09-17 04:50:31 + ccsdt_y_tr1_17_1_1.F,v 1.1 2008-09-17 04:51:35 jhamm + OFFSET_ccsdt_y_tr3_12_2_1.F,v 1.1 2008-09-17 04:50:2 + OFFSET_ccsdt_y_tr1_9_4_1.F,v 1.1 2008-09-17 04:50:01 + ccsdt_y_tr1_10_15.F,v 1.1 2008-09-17 04:50:54 jhammo + OFFSET_ccsdt_y_tr2_20_1.F,v 1.1 2008-09-17 04:50:15 + ccsdt_y_tr1_17_1_1_2.F,v 1.1 2008-09-17 04:51:35 jha + ccsdt_y_tr1_9_3_3.F,v 1.1 2008-09-17 04:52:04 jhammo + OFFSET_ccsdt_y_tr2_16_3_1.F,v 1.1 2008-09-17 04:50:1 + OFFSET_ccsdt_y_tr1_10_3_4_1.F,v 1.1 2008-09-17 04:49 + ccsdt_y_tr1_10_3_4.F,v 1.1 2008-09-17 04:51:01 jhamm + ccsdt_y_tr1_6_1_1.F,v 1.1 2008-09-17 04:51:50 jhammo + OFFSET_ccsdt_y_tr3_6_1.F,v 1.1 2008-09-17 04:50:30 j + OFFSET_ccsdt_y_tr1_10_3_1.F,v 1.1 2008-09-17 04:49:3 + ccsdt_lambda_o1.F,v 1.3 2008-09-17 19:23:58 jhammond + ccsdt_y_tr1_10_13_1.F,v 1.1 2008-09-17 04:50:52 jham + ccsdt_lambda_o3_2.F,v 1.1 2008-09-17 04:50:44 jhammo + ccsdt_y_tr1_16_1_1.F,v 1.1 2008-09-17 04:51:33 jhamm + OFFSET_ccsdt_y_tr1_6_1.F,v 1.1 2008-09-17 04:49:55 j + OFFSET_ccsdt_y_tr1_10_16_1_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_y_tr2_11_1_2_1.F,v 1.1 2008-09-17 04:50 + ccsdt_y_tr1_11_6_1.F,v 1.1 2008-09-17 04:51:12 jhamm + ccsdt_lambda_o1_5.F,v 1.1 2008-09-17 04:50:37 jhammo + ccsdt_y_tr3_4.F,v 1.1 2008-09-17 04:52:34 jhammond + OFFSET_ccsdt_y_tr2_20_5_1.F,v 1.1 2008-09-17 04:50:1 + ccsdt_y_tr1_6_7.F,v 1.1 2008-09-17 04:51:56 jhammond + OFFSET_ccsdt_lambda_o1_4_1.F,v 1.1 2008-09-17 04:49: + OFFSET_ccsdt_y_tr2_11_3_1.F,v 1.1 2008-09-17 04:50:0 + ccsdt_y_tr1_17_4.F,v 1.1 2008-09-17 04:51:38 jhammon + ccsdt_y_tr1_10_6.F,v 1.1 2008-09-17 04:51:04 jhammon + ccsdt_y_tr1_16_2.F,v 1.1 2008-09-17 04:51:33 jhammon + OFFSET_ccsdt_y_tr1_10_16_2_1.F,v 1.1 2008-09-17 04:4 + ccsdt_y_tr3_8_3_1.F,v 1.1 2008-09-17 04:52:36 jhammo + ccsdt_y_tr2_13.F,v 1.1 2008-09-17 04:52:25 jhammond + OFFSET_ccsdt_y_tr2_8_1.F,v 1.1 2008-09-17 04:50:25 j + 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ccsdt_y_tr2_2_3.F,v 1.1 2008-09-17 04:52:30 jhammond + ccsdt_y_tr3.F,v 1.3 2008-09-17 19:23:59 jhammond + ccsdt_y_tr3_8.F,v 1.1 2008-09-17 04:52:36 jhammond + ccsdt_y_tr1_1_3.F,v 1.1 2008-09-17 04:51:41 jhammond + OFFSET_ccsdt_y_tr1_17_3_1.F,v 1.1 2008-09-17 04:49:5 + ccsdt_y_tr3_12_3.F,v 1.1 2008-09-17 04:52:34 jhammon + ccsdt_y_tr2.F,v 1.3 2008-09-17 19:23:58 jhammond + OFFSET_ccsdt_y_tr2_20_2_1.F,v 1.1 2008-09-17 04:50:1 + ccsdt_y_tr3_4_4.F,v 1.1 2008-09-17 04:52:35 jhammond + ccsdt_y_tr1_2_1.F,v 1.1 2008-09-17 04:51:43 jhammond + OFFSET_ccsdt_y_tr1_10_6_1.F,v 1.1 2008-09-17 04:49:3 + ccsdt_y_tr1_14_6_3_1.F,v 1.1 2008-09-17 04:51:29 jha + OFFSET_ccsdt_y_tr2_21_1_1.F,v 1.1 2008-09-17 04:50:1 + ccsdt_y_tr1_10_12_1.F,v 1.1 2008-09-17 04:50:51 jham + ccsdt_y_tr3_10_1.F,v 1.1 2008-09-17 04:52:33 jhammon + ccsdt_y_tr1_12_1.F,v 1.1 2008-09-17 04:51:13 jhammon + ccsdt_y_tr1_14_6_3_2.F,v 1.1 2008-09-17 04:51:29 jha + ccsdt_y_tr2_2_1.F,v 1.1 2008-09-17 04:52:30 jhammond + ccsdt_y_tr2_14_7.F,v 1.1 2008-09-17 04:52:26 jhammon + OFFSET_ccsdt_y_tr1_8_1.F,v 1.1 2008-09-17 04:50:00 j + ccsdt_y_tr1_10_12.F,v 1.1 2008-09-17 04:50:51 jhammo + ccsdt_y_tr3_8_4_1.F,v 1.1 2008-09-17 04:52:36 jhammo + ccsdt_y_tr2_15_2.F,v 1.1 2008-09-17 04:52:26 jhammon + ccsdt_y_tr1_14_2_2.F,v 1.1 2008-09-17 04:51:25 jhamm + OFFSET_ccsdt_y_tr2_10_3_1.F,v 1.1 2008-09-17 04:50:0 + ccsdt_y_tr1_11.F,v 1.1 2008-09-17 04:51:09 jhammond + ccsdt_y_tr1_14_2_1.F,v 1.1 2008-09-17 04:51:24 jhamm + ccsdt_y_tr2_11_7_2.F,v 1.1 2008-09-17 04:52:24 jhamm + ccsdt_y_tr1_8_1.F,v 1.1 2008-09-17 04:52:01 jhammond + ccsdt_y_tr1_14_7.F,v 1.1 2008-09-17 04:51:29 jhammon + ccsdt_y_tr1_9_3.F,v 1.1 2008-09-17 04:52:03 jhammond + OFFSET_ccsdt_y_tr1_14_1_1.F,v 1.1 2008-09-17 04:49:4 + ccsdt_y_tr1_9_5_2.F,v 1.1 2008-09-17 04:52:06 jhammo + ccsdt_y_tr3_4_1_2.F,v 1.1 2008-09-17 04:52:35 jhammo + ccsdt_y_tr2_16_6_1.F,v 1.1 2008-09-17 04:52:27 jhamm + ccsdt_y_tr3_6_1_2.F,v 1.1 2008-09-17 04:52:35 jhammo + ccsdt_y_tr1_9_6_1.F,v 1.1 2008-09-17 04:52:08 jhammo + OFFSET_ccsdt_y_tr1_10_4_1.F,v 1.1 2008-09-17 04:49:3 + ccsdt_y_tr3_8_3.F,v 1.1 2008-09-17 04:52:36 jhammond + OFFSET_ccsdt_y_tr1_12_5_1.F,v 1.1 2008-09-17 04:49:4 + ccsdt_y_tr1_3_2.F,v 1.1 2008-09-17 04:51:45 jhammond + OFFSET_ccsdt_y_tr2_7_1.F,v 1.1 2008-09-17 04:50:24 j + OFFSET_ccsdt_y_tr1_17_4_1.F,v 1.1 2008-09-17 04:49:5 + ccsdt_lambda_o2_3.F,v 1.1 2008-09-17 04:50:41 jhammo + ccsdt_y_tr1_10_3.F,v 1.1 2008-09-17 04:50:59 jhammon + ccsdt_y_tr2_5_2.F,v 1.1 2008-09-17 04:52:31 jhammond + ccsdt_y_tr1_6_7_1_2.F,v 1.1 2008-09-17 04:51:57 jham + ccsdt_y_tr1_14_1_4_2.F,v 1.1 2008-09-17 04:51:24 jha + OFFSET_ccsdt_y_tr1_17_1.F,v 1.1 2008-09-17 04:49:49 + ccsdt_y_tr1_10_3_1.F,v 1.1 2008-09-17 04:50:59 jhamm + OFFSET_ccsdt_y_tr1_14_2_1.F,v 1.1 2008-09-17 04:49:4 + ccsdt_y_tr1_14_11.F,v 1.1 2008-09-17 04:51:21 jhammo + ccsdt_y_tr1_14_6.F,v 1.1 2008-09-17 04:51:27 jhammon + ccsdt_y_tr1_14_3_1.F,v 1.1 2008-09-17 04:51:25 jhamm + ccsdt_y_tr1_14_10_1_1.F,v 1.1 2008-09-17 04:51:20 jh + ccsdt_y_tr1_10_9_3_2.F,v 1.1 2008-09-17 04:51:09 jha + ccsdt_y_tr2_11_8.F,v 1.1 2008-09-17 04:52:25 jhammon + OFFSET_ccsdt_lambda_o2_4_1.F,v 1.1 2008-09-17 04:49: + OFFSET_ccsdt_y_tr1_11_1.F,v 1.1 2008-09-17 04:49:39 + ccsdt_y_tr2_10_3.F,v 1.1 2008-09-17 04:52:14 jhammon + OFFSET_ccsdt_y_tr2_2_1.F,v 1.1 2008-09-17 04:50:21 j + ccsdt_y_tr1_12_4_2.F,v 1.1 2008-09-17 04:51:16 jhamm + ccsdt_y_tr1_14_11_1.F,v 1.1 2008-09-17 04:51:21 jham + OFFSET_ccsdt_y_tr1_11_3_1.F,v 1.1 2008-09-17 04:49:3 + ccsdt_y_tr3_1.F,v 1.1 2008-09-17 04:52:33 jhammond + ccsdt_y_tr2_19_1.F,v 1.1 2008-09-17 04:52:28 jhammon + ccsdt_y_tr2_11_8_1.F,v 1.1 2008-09-17 04:52:25 jhamm + ccsdt_lambda_o3_4.F,v 1.1 2008-09-17 04:50:44 jhammo + OFFSET_ccsdt_y_tr1_10_9_3_1.F,v 1.1 2008-09-17 04:49 + OFFSET_ccsdt_y_tr1_16_1_1.F,v 1.1 2008-09-17 04:49:4 + ccsdt_y_tr2_20_3_2.F,v 1.1 2008-09-17 04:52:28 jhamm + ccsdt_lambda_o1_4_2.F,v 1.1 2008-09-17 04:50:36 jham + ccsdt_lambda_o1_6.F,v 1.1 2008-09-17 04:50:38 jhammo + ccsdt_y_tr3_6_3_1.F,v 1.1 2008-09-17 04:52:35 jhammo + OFFSET_ccsdt_y_tr1_10_10_1.F,v 1.1 2008-09-17 04:49: + ccsdt_y_tr1_17_4_1.F,v 1.1 2008-09-17 04:51:38 jhamm + ccsdt_y_tr1_10.F,v 1.1 2008-09-17 04:50:48 jhammond + ccsdt_y_tr1_6_7_2.F,v 1.1 2008-09-17 04:51:57 jhammo + ccsdt_y_tr1_17.F,v 1.1 2008-09-17 04:51:34 jhammond + ccsdt_y_tr3_10_4.F,v 1.1 2008-09-17 04:52:33 jhammon + ccsdt_y_tr2_11_7_3.F,v 1.1 2008-09-17 04:52:25 jhamm + ccsdt_y_tr2_23_4_1_1.F,v 1.1 2008-09-17 04:52:30 jha + OFFSET_ccsdt_y_tr2_6_3_1.F,v 1.1 2008-09-17 04:50:24 + ccsdt_y_tr1_17_1_1_1.F,v 1.1 2008-09-17 04:51:35 jha + OFFSET_ccsdt_y_tr3_1_1.F,v 1.1 2008-09-17 04:50:28 j + ccsdt_y_tr1_14_3.F,v 1.1 2008-09-17 04:51:25 jhammon + ccsdt_y_tr1_9_5.F,v 1.1 2008-09-17 04:52:06 jhammond + ccsdt_y_tr2_10_4_1.F,v 1.1 2008-09-17 04:52:15 jhamm + ccsdt_y_tr2_4_3.F,v 1.1 2008-09-17 04:52:31 jhammond + OFFSET_ccsdt_y_tr1_6_1_2_1.F,v 1.1 2008-09-17 04:49: + ccsdt_lambda_o2_2_2.F,v 1.1 2008-09-17 04:50:40 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18:51:43 kowalski + ccsdt_t3a_8_3_1.F,v 1.1 2005-12-19 18:51:48 kowalski + ccsdt_t3a_8_5.F,v 1.1 2005-12-19 18:51:48 kowalski + ccsdt_t3a_1_2_2_2.F,v 1.1 2005-12-19 18:51:46 kowals + ccsdt_t3_8_1_1.F,v 1.3 2005-12-19 18:51:44 kowalski + tce_t2_offset.F,v 1.8 2008-10-05 23:07:11 jhammond + tce_sort8.F,v 1.1 2008-09-25 14:54:19 jhammond + tce_sortacc.F,v 1.2 2008-01-14 15:20:35 jhammond + tce_sortacc.F,v 1.2 2008-01-14 15:20:35 jhammond + tce_sortacc.F,v 1.2 2008-01-14 15:20:35 jhammond + tce_sortacc.F,v 1.2 2008-01-14 15:20:35 jhammond + tce_sortacc.F,v 1.2 2008-01-14 15:20:35 jhammond + atpart_nalength.F,v 1.2 2008-01-14 15:20:32 jhammond + ccsdtq_lr_alpha_15_54_1.F,v 1.1 2007-10-29 02:26:16 + ccsdtq_lr_alpha_15_45_4_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_16_20_1.F,v 1.1 2007-10-29 02:26:21 + offset_ccsdtq_lr_alpha_11_4_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_16_10.F,v 1.1 2007-10-29 02:26:18 jh + ccsdtq_lr_alpha_13_18_3_1.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_15_31_1_4_1.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_15_50_3.F,v 1.1 2007-10-29 02:26:11 + ccsdtq_lr_alpha_15_44_3_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_12_7_1.F,v 1.1 2007-10-29 02:25:28 j + ccsdtq_lr_alpha_15_38_2.F,v 1.1 2007-10-29 02:25:58 + ccsdtq_lr_alpha_16_20.F,v 1.1 2007-10-29 02:26:21 jh + offset_ccsdtq_lr_alpha_15_18_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_4_4_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_15_18_5.F,v 1.1 2007-10-29 02:25:43 + offset_ccsdtq_lr_alpha_15_52_8_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_15.F,v 1.1 2007-10-29 02:25:40 jh + ccsdtq_lr_alpha_12_10_7.F,v 1.1 2007-10-29 02:25:24 + ccsdtq_lr_alpha_15_42_4.F,v 1.1 2007-10-29 02:26:02 + ccsdtq_lr_alpha_16_18_3_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_15_39_2_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_52_1_6_3.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_15_31_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_32_2.F,v 1.1 2007-10-29 02:25:54 + offset_ccsdtq_lr_alpha_15_33_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_52_1_6_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_52.F,v 1.1 2007-10-29 02:26:12 jh + offset_ccsdtq_lr_alpha_13_23_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_52_10_3_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_2_3_1.F,v 1.1 2007-10-29 02:25:47 + ccsdtq_lr_alpha_3_6.F,v 1.1 2007-10-29 02:26:26 jham + ccsdtq_lr_alpha_13_18_2_1.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_15_47_1.F,v 1.1 2007-10-29 02:26:06 + ccsdtq_lr_alpha_15_5_6.F,v 1.1 2007-10-29 02:26:17 j + ccsdtq_lr_alpha_15_13_3.F,v 1.1 2007-10-29 02:25:40 + offset_ccsdtq_lr_alpha_12_17_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_2_10.F,v 1.1 2007-10-29 02:25:47 + offset_ccsdtq_lr_alpha_15_2_11_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16_3_2.F,v 1.1 2007-10-29 02:26:22 j + ccsdtq_lr_alpha_15_2_11_1.F,v 1.1 2007-10-29 02:25:4 + offset_ccsdtq_lr_alpha_15_17_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_47_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_13_12_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_11_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_15_5_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_2_3.F,v 1.1 2007-10-29 02:25:47 j + ccsdtq_lr_alpha_15_18_6.F,v 1.1 2007-10-29 02:25:43 + ccsdtq_lr_alpha_15_40_2.F,v 1.1 2007-10-29 02:26:00 + offset_ccsdtq_lr_alpha_5_11_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_15_27_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_36_7_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_41_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15.F,v 1.1 2007-10-29 02:25:38 jhamm + offset_ccsdtq_lr_alpha_16_18_5_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_53_2_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_47_2.F,v 1.1 2007-10-29 02:26:06 + offset_ccsdtq_lr_alpha_15_42_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_22_3.F,v 1.1 2007-10-29 02:25:45 + offset_ccsdtq_lr_alpha_15_19_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_52_11_2.F,v 1.1 2007-10-29 02:26: + ccsdtq_lr_alpha_15_31_5_6.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_15_18_5_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_51.F,v 1.1 2007-10-29 02:26:11 jh + ccsdtq_lr_alpha_15_48_9_3.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_13_9_4_2.F,v 1.1 2007-10-29 02:25:37 + ccsdtq_lr_alpha_15_26_1.F,v 1.1 2007-10-29 02:25:46 + offset_ccsdtq_lr_alpha_16_15_5_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_31_10_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_9_3_3.F,v 1.1 2007-10-29 02:26:29 jh + offset_ccsdtq_lr_alpha_13_3_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_12_3_6.F,v 1.1 2007-10-29 02:25:27 j + offset_ccsdtq_lr_alpha_9_4_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_35_1_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_1_5_2.F,v 1.1 2007-10-29 02:26:24 jh + ccsdtq_lr_alpha_14_1_2.F,v 1.1 2007-10-29 02:25:38 j + ccsdtq_lr_alpha_15_42_1.F,v 1.1 2007-10-29 02:26:01 + offset_ccsdtq_lr_alpha_16_20_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_5_5_1.F,v 1.1 2007-10-29 02:26:17 + ccsdtq_lr_alpha_5_5.F,v 1.1 2007-10-29 02:26:27 jham + ccsdtq_lr_alpha_15_52_9_4_2.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_11_6_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_2_4_1.F,v 1.1 2007-10-29 02:25:47 + ccsdtq_lr_alpha_15_48_10_2_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_16_20_6_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_13_1_7.F,v 1.1 2007-10-29 02:25:32 j + ccsdtq_lr_alpha_15_36_1_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_18_11_1_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_13_12_1.F,v 1.1 2007-10-29 02:25:28 + ccsdtq_lr_alpha_13_22_3.F,v 1.1 2007-10-29 02:25:34 + ccsdtq_lr_alpha_15_52_9_1_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_31_8.F,v 1.1 2007-10-29 02:25:53 + offset_ccsdtq_lr_alpha_15_27_3_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_45_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16_15_3.F,v 1.1 2007-10-29 02:26:19 + ccsdtq_lr_alpha_15_7_6.F,v 1.1 2007-10-29 02:26:18 j + offset_ccsdtq_lr_alpha_16_18_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_13_18_2_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_48_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_12_9_1.F,v 1.1 2007-10-29 02:25:28 j + offset_ccsdtq_lr_alpha_16_20_6_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_12_4_2.F,v 1.1 2007-10-29 02:25:27 j + offset_ccsdtq_lr_alpha_12_5_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_9_2_1.F,v 1.1 2007-10-29 02:26:29 jh + ccsdtq_lr_alpha_16_21_1_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_16_9_1.F,v 1.1 2007-10-29 02:26:23 j + ccsdtq_lr_alpha_2_3.F,v 1.1 2007-10-29 02:26:25 jham + ccsdtq_lr_alpha_3_9_2.F,v 1.1 2007-10-29 02:26:26 jh + offset_ccsdtq_lr_alpha_15_23_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_13_14_2.F,v 1.1 2007-10-29 02:25:29 + ccsdtq_lr_alpha_15_50_3_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_46_3_1_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_15_52_7_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_20_2_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_16_15_4_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_13_4_2.F,v 1.1 2007-10-29 02:25:35 j + offset_ccsdtq_lr_alpha_15_36_11_2_1.F,v 1.1 2007-10- + offset_ccsdtq_lr_alpha_5_5_1.F,v 1.1 2007-10-29 02:2 + offset_ccsdtq_lr_alpha_16_4_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_46_4_1_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_15_31_1_4_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_48_1_5.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_13_9_4_3.F,v 1.1 2007-10-29 02:25:37 + ccsdtq_lr_alpha_13_21.F,v 1.1 2007-10-29 02:25:33 jh + ccsdtq_lr_alpha_9_1.F,v 1.1 2007-10-29 02:26:29 jham + ccsdtq_lr_alpha_15_54_1_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_1_2.F,v 1.1 2007-10-29 02:26:24 jham + ccsdtq_lr_alpha_16_16_2.F,v 1.1 2007-10-29 02:26:20 + ccsdtq_lr_alpha_15_7_7_2.F,v 1.1 2007-10-29 02:26:18 + ccsdtq_lr_alpha_13_3.F,v 1.1 2007-10-29 02:25:35 jha + offset_ccsdtq_lr_alpha_10_4_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_15_36_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_1_7_1.F,v 1.1 2007-10-29 02:26:24 jh + offset_ccsdtq_lr_alpha_16_11_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_47_2_1.F,v 1.1 2007-10-29 02:26:0 + offset_ccsdtq_lr_alpha_12_3_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_16_7.F,v 1.1 2007-10-29 02:26:23 jha + offset_ccsdtq_lr_alpha_15_47_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_2.F,v 1.1 2007-10-29 02:26:25 jhammo + ccsdtq_lr_alpha_15_44_2_1.F,v 1.1 2007-10-29 02:26:0 + offset_ccsdtq_lr_alpha_15_44_2_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_54_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_48_10.F,v 1.1 2007-10-29 02:26:06 + ccsdtq_lr_alpha_12_18_1_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_15_1_1.F,v 1.1 2007-10-29 02:25:44 j + offset_ccsdtq_lr_alpha_15_52_5_7_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_15_31_10_3_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_16_15_6_1.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_13_21_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_41_2_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_2_8_1.F,v 1.1 2007-10-29 02:25:48 + ccsdtq_lr_alpha_9_1_1.F,v 1.1 2007-10-29 02:26:29 jh + ccsdtq_lr_alpha_15_54_4.F,v 1.1 2007-10-29 02:26:16 + ccsdtq_lr_alpha_15_11.F,v 1.1 2007-10-29 02:25:39 jh + offset_ccsdtq_lr_alpha_5_8_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_12_1.F,v 1.1 2007-10-29 02:25:40 + offset_ccsdtq_lr_alpha_3_3_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_46_4.F,v 1.1 2007-10-29 02:26:05 + offset_ccsdtq_lr_alpha_15_24_3_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_44_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_4_1.F,v 1.1 2007-10-29 02:26:26 jham + ccsdtq_lr_alpha_15_52_5_7_2.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_1_6_2.F,v 1.1 2007-10-29 02:26:24 jh + ccsdtq_lr_alpha_15_36_6.F,v 1.1 2007-10-29 02:25:56 + ccsdtq_lr_alpha_1_7_2.F,v 1.1 2007-10-29 02:26:24 jh + ccsdtq_lr_alpha_1_5_4.F,v 1.1 2007-10-29 02:26:24 jh + ccsdtq_lr_alpha_15_43_1_2.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_5_6_3.F,v 1.1 2007-10-29 02:26:28 jh + offset_ccsdtq_lr_alpha_7_1.F,v 1.1 2007-10-29 02:27: + ccsdtq_lr_alpha_13_17_2.F,v 1.1 2007-10-29 02:25:30 + offset_ccsdtq_lr_alpha_13_13_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_52_5_6_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_16_17_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_13_16_1.F,v 1.1 2007-10-29 02:25:29 + ccsdtq_lr_alpha_11_1_3.F,v 1.1 2007-10-29 02:25:23 j + offset_ccsdtq_lr_alpha_1_12_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_52_5_7.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_11_2_3.F,v 1.1 2007-10-29 02:25:23 j + ccsdtq_lr_alpha_12_13.F,v 1.1 2007-10-29 02:25:25 jh + offset_ccsdtq_lr_alpha_15_2_9_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_12_15_6_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_15_51_3.F,v 1.1 2007-10-29 02:26:12 + ccsdtq_lr_alpha_5.F,v 1.1 2007-10-29 02:26:27 jhammo + ccsdtq_lr_alpha_15_36_4.F,v 1.1 2007-10-29 02:25:56 + offset_ccsdtq_lr_alpha_16_21_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_12_10_5.F,v 1.1 2007-10-29 02:25:24 + ccsdtq_lr_alpha_15_45_1.F,v 1.1 2007-10-29 02:26:04 + ccsdtq_lr_alpha_15_31_6_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_13_21_1_1.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_15_38_2_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_7_3.F,v 1.1 2007-10-29 02:26:17 j + ccsdtq_lr_alpha_16_15_1.F,v 1.1 2007-10-29 02:26:19 + ccsdtq_lr_alpha_15_39_2.F,v 1.1 2007-10-29 02:25:59 + ccsdtq_lr_alpha_16_18_6_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_15_55_2.F,v 1.1 2007-10-29 02:26:16 + ccsdtq_lr_alpha_15_36_9_2_1.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_11_2_2.F,v 1.1 2007-10-29 02:25:23 j + offset_ccsdtq_lr_alpha_16_1_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_45_2_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_48_5_7_3_2.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_3_6_1.F,v 1.1 2007-10-29 02:26:26 jh + ccsdtq_lr_alpha_12_15.F,v 1.1 2007-10-29 02:25:25 jh + ccsdtq_lr_alpha_15_39_4_2.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_15_2_7_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_15_49_2.F,v 1.1 2007-10-29 02:26:10 + offset_ccsdtq_lr_alpha_13_5_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_36_10_2.F,v 1.1 2007-10-29 02:25: + ccsdtq_lr_alpha_12_3_4_1.F,v 1.1 2007-10-29 02:25:27 + ccsdtq_lr_alpha.F,v 1.2 2008-10-03 03:52:06 jhammond + offset_ccsdtq_lr_alpha_15_36_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_9_1_3.F,v 1.1 2007-10-29 02:26:29 jh + ccsdtq_lr_alpha_16_7_1.F,v 1.1 2007-10-29 02:26:23 j + ccsdtq_lr_alpha_12_15_2_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_15_28.F,v 1.1 2007-10-29 02:25:46 jh + ccsdtq_lr_alpha_15_7_7.F,v 1.1 2007-10-29 02:26:18 j + ccsdtq_lr_alpha_16_5_1.F,v 1.1 2007-10-29 02:26:22 j + ccsdtq_lr_alpha_15_12.F,v 1.1 2007-10-29 02:25:40 jh + ccsdtq_lr_alpha_16_8_1.F,v 1.1 2007-10-29 02:26:23 j + offset_ccsdtq_lr_alpha_13_1_7_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_13_17_3.F,v 1.1 2007-10-29 02:25:30 + offset_ccsdtq_lr_alpha_8_1.F,v 1.1 2007-10-29 02:27: + ccsdtq_lr_alpha_15_41_1.F,v 1.1 2007-10-29 02:26:00 + ccsdtq_lr_alpha_15_1_2.F,v 1.1 2007-10-29 02:25:44 j + offset_ccsdtq_lr_alpha_15_12_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_13_1_4_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_13_1_1.F,v 1.1 2007-10-29 02:25:31 j + ccsdtq_lr_alpha_1_11_2.F,v 1.1 2007-10-29 02:26:24 j + ccsdtq_lr_alpha_13_9.F,v 1.1 2007-10-29 02:25:36 jha + ccsdtq_lr_alpha_5_8.F,v 1.1 2007-10-29 02:26:28 jham + offset_ccsdtq_lr_alpha_15_31_10_2_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_12_16_1.F,v 1.1 2007-10-29 02:25:26 + ccsdtq_lr_alpha_15_4_2.F,v 1.1 2007-10-29 02:26:11 j + offset_ccsdtq_lr_alpha_1_11_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_52_9_3_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_12_15_4.F,v 1.1 2007-10-29 02:25:25 + ccsdtq_lr_alpha_15_18_6_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_12_15_3.F,v 1.1 2007-10-29 02:25:25 + ccsdtq_lr_alpha_15_33_2.F,v 1.1 2007-10-29 02:25:54 + offset_ccsdtq_lr_alpha_13_9_5_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_3_4.F,v 1.1 2007-10-29 02:26:26 jham + ccsdtq_lr_alpha_16_9.F,v 1.1 2007-10-29 02:26:23 jha + ccsdtq_lr_alpha_15_16_1.F,v 1.1 2007-10-29 02:25:41 + ccsdtq_lr_alpha_15_31_10.F,v 1.1 2007-10-29 02:25:49 + ccsdtq_lr_alpha_14_3_1.F,v 1.1 2007-10-29 02:25:38 j + ccsdtq_lr_alpha_13_1_4.F,v 1.1 2007-10-29 02:25:32 j + ccsdtq_lr_alpha_12_15_2.F,v 1.1 2007-10-29 02:25:25 + ccsdtq_lr_alpha_15_44_4_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_11_4.F,v 1.1 2007-10-29 02:25:23 jha + ccsdtq_lr_alpha_15_52_11_1.F,v 1.1 2007-10-29 02:26: + ccsdtq_lr_alpha_12_18_2_1.F,v 1.1 2007-10-29 02:25:2 + offset_ccsdtq_lr_alpha_15_5_6_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_15_34_4_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_5_7_3.F,v 1.1 2007-10-29 02:26:28 jh + offset_ccsdtq_lr_alpha_12_1_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_12_2_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_49_1_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_13_16.F,v 1.1 2007-10-29 02:25:29 jh + offset_ccsdtq_lr_alpha_11_5_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_31_10_3.F,v 1.1 2007-10-29 02:25: + ccsdtq_lr_alpha_9_8_1.F,v 1.1 2007-10-29 02:26:30 jh + offset_ccsdtq_lr_alpha_16_12_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_32_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_41_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_48_1_4.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_18.F,v 1.1 2007-10-29 02:25:41 jh + offset_ccsdtq_lr_alpha_15_42_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_52_11_3_1.F,v 1.1 2007-10- + offset_ccsdtq_lr_alpha_15_50_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_13_20_1.F,v 1.1 2007-10-29 02:25:33 + offset_ccsdtq_lr_alpha_12_16_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_12_5.F,v 1.1 2007-10-29 02:25:27 jha + offset_ccsdtq_lr_alpha_15_13_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_52_5_5_2.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_10_2.F,v 1.1 2007-10-29 02:25:22 jha + ccsdtq_lr_alpha_15_10_3_1.F,v 1.1 2007-10-29 02:25:3 + offset_ccsdtq_lr_alpha_12_15_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_36_11_1.F,v 1.1 2007-10-29 02:25: + ccsdtq_lr_alpha_13_1_7_3.F,v 1.1 2007-10-29 02:25:32 + ccsdtq_lr_alpha_15_37_2.F,v 1.1 2007-10-29 02:25:57 + offset_ccsdtq_lr_alpha_3_3_3_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_52_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_3_5.F,v 1.1 2007-10-29 02:26:26 jham + ccsdtq_lr_alpha_15_48_5_4_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_13_14_1.F,v 1.1 2007-10-29 02:25:29 + offset_ccsdtq_lr_alpha_3_5_4_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_52_11_2_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_4_3.F,v 1.1 2007-10-29 02:26:27 jham + offset_ccsdtq_lr_alpha_15_28_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_52_5_6_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_16_21_2_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_15_6.F,v 1.1 2007-10-29 02:26:17 jha + ccsdtq_lr_alpha_16_18_1.F,v 1.1 2007-10-29 02:26:20 + ccsdtq_lr_alpha_15_7_4_1.F,v 1.1 2007-10-29 02:26:17 + ccsdtq_lr_alpha_15_18_8.F,v 1.1 2007-10-29 02:25:43 + ccsdtq_lr_alpha_15_52_7.F,v 1.1 2007-10-29 02:26:15 + offset_ccsdtq_lr_alpha_15_54_4_2_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_6_3.F,v 1.1 2007-10-29 02:26:28 jham + ccsdtq_lr_alpha_15_2_10_2_1.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_15_9.F,v 1.1 2007-10-29 02:26:18 jha + ccsdtq_lr_alpha_15_39_1_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_52_7_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_19_1.F,v 1.1 2007-10-29 02:25:44 + ccsdtq_lr_alpha_15_45_2.F,v 1.1 2007-10-29 02:26:04 + ccsdtq_lr_alpha_13_9_3.F,v 1.1 2007-10-29 02:25:36 j + ccsdtq_lr_alpha_16_16_2_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_15_2_9.F,v 1.1 2007-10-29 02:25:48 j + ccsdtq_lr_alpha_12_6.F,v 1.1 2007-10-29 02:25:28 jha + offset_ccsdtq_lr_alpha_15_39_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_31_1_4.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_48_5_7_3_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_52_1_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_12_10_1.F,v 1.1 2007-10-29 02:25:24 + offset_ccsdtq_lr_alpha_16_20_5_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_14_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_13_22_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_4_4.F,v 1.1 2007-10-29 02:26:11 j + ccsdtq_lr_alpha_13_1_5.F,v 1.1 2007-10-29 02:25:32 j + offset_ccsdtq_lr_alpha_12_10_4_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_43_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16_12.F,v 1.1 2007-10-29 02:26:18 jh + ccsdtq_lr_alpha_13_19_1.F,v 1.1 2007-10-29 02:25:31 + offset_ccsdtq_lr_alpha_15_52_11_1_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_15_31_5_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_10_5.F,v 1.1 2007-10-29 02:25:22 jha + ccsdtq_lr_alpha_15_52_6.F,v 1.1 2007-10-29 02:26:15 + ccsdtq_lr_alpha_15_20_5.F,v 1.1 2007-10-29 02:25:44 + ccsdtq_lr_alpha_15_18_2_2.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_9_2.F,v 1.1 2007-10-29 02:26:29 jham + ccsdtq_lr_alpha_16_17_1_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_15_36_10_1_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_48_1_4_3.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_3_2.F,v 1.1 2007-10-29 02:26:25 jham + ccsdtq_lr_alpha_15_30_2.F,v 1.1 2007-10-29 02:25:48 + offset_ccsdtq_lr_alpha_15_54_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_13_3_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_12_11_1.F,v 1.1 2007-10-29 02:25:24 + ccsdtq_lr_alpha_15_31_5_6_1.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_1_1.F,v 1.1 2007-10-29 02:26:23 jham + ccsdtq_lr_alpha_15_19_2.F,v 1.1 2007-10-29 02:25:44 + offset_ccsdtq_lr_alpha_15_37_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_11.F,v 1.1 2007-10-29 02:25:23 jhamm + ccsdtq_lr_alpha_13_10_1.F,v 1.1 2007-10-29 02:25:28 + ccsdtq_lr_alpha_1_10.F,v 1.1 2007-10-29 02:26:23 jha + ccsdtq_lr_alpha_15_52_10_4_1.F,v 1.1 2007-10-29 02:2 + offset_ccsdtq_lr_alpha_15_11_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_11_4_1.F,v 1.1 2007-10-29 02:25:23 j + ccsdtq_lr_alpha_15_52_6_1.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_15_52_11_4_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_5_6_4.F,v 1.1 2007-10-29 02:26:28 jh + ccsdtq_lr_alpha_3_2_2.F,v 1.1 2007-10-29 02:26:25 jh + ccsdtq_lr_alpha_15_31_4.F,v 1.1 2007-10-29 02:25:51 + offset_ccsdtq_lr_alpha_15_50_4_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_36_6_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_1_9.F,v 1.1 2007-10-29 02:26:25 jham + offset_ccsdtq_lr_alpha_15_52_1_7_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_48_5_6.F,v 1.1 2007-10-29 02:26:0 + offset_ccsdtq_lr_alpha_15_37_2_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_16_19_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_9_7_2.F,v 1.1 2007-10-29 02:26:30 jh + offset_ccsdtq_lr_alpha_15_18_11_2_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_16_20_4.F,v 1.1 2007-10-29 02:26:22 + ccsdtq_lr_alpha_12_3_5.F,v 1.1 2007-10-29 02:25:27 j + offset_ccsdtq_lr_alpha_13_17_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_9_1_4.F,v 1.1 2007-10-29 02:26:29 jh + ccsdtq_lr_alpha_15_30_2_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_15_31_5_3.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_15_5_5_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_16_11_1.F,v 1.1 2007-10-29 02:26:18 + ccsdtq_lr_alpha_15_47_1_1.F,v 1.1 2007-10-29 02:26:0 + offset_ccsdtq_lr_alpha_15_55_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_13_18_3_3.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_10_5_1.F,v 1.1 2007-10-29 02:25:22 j + ccsdtq_lr_alpha_15_48_9.F,v 1.1 2007-10-29 02:26:10 + ccsdtq_lr_alpha_1_9_1.F,v 1.1 2007-10-29 02:26:25 jh + ccsdtq_lr_alpha_15_44_1.F,v 1.1 2007-10-29 02:26:03 + offset_ccsdtq_lr_alpha_15_48_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_12_12_1.F,v 1.1 2007-10-29 02:25:25 + offset_ccsdtq_lr_alpha_15_50_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_12_8.F,v 1.1 2007-10-29 02:25:28 jha + ccsdtq_lr_alpha_13_1_6_1.F,v 1.1 2007-10-29 02:25:32 + offset_ccsdtq_lr_alpha_12_18_2_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_12_13_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_43_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_3_7_1.F,v 1.1 2007-10-29 02:26:26 jh + ccsdtq_lr_alpha_15_52_9_2.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_20_1.F,v 1.1 2007-10-29 02:25:44 + ccsdtq_lr_alpha_13_23_2_1.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_11_5_2.F,v 1.1 2007-10-29 02:25:23 j + ccsdtq_lr_alpha_15_43.F,v 1.1 2007-10-29 02:26:02 jh + ccsdtq_lr_alpha_13_12.F,v 1.1 2007-10-29 02:25:28 jh + offset_ccsdtq_lr_alpha_15_35_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_27_2_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_15_48_9_4.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_13_19_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_22_2.F,v 1.1 2007-10-29 02:25:45 + ccsdtq_lr_alpha_13_21_3_1.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_15_47.F,v 1.1 2007-10-29 02:26:06 jh + ccsdtq_lr_alpha_15_3.F,v 1.1 2007-10-29 02:25:48 jha + ccsdtq_lr_alpha_15_5_7.F,v 1.1 2007-10-29 02:26:17 j + ccsdtq_lr_alpha_1_7_3.F,v 1.1 2007-10-29 02:26:24 jh + offset_ccsdtq_lr_alpha_15_20_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_30.F,v 1.1 2007-10-29 02:25:48 jh + ccsdtq_lr_alpha_15_48_5_7_2.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_15_48_6_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_18_7_2.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_15_48_5_7.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_18_11_2.F,v 1.1 2007-10-29 02:25: + offset_ccsdtq_lr_alpha_13_17_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_45_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_41_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_55_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_13_21_4_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_36_8_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16_15_2.F,v 1.1 2007-10-29 02:26:19 + ccsdtq_lr_alpha_16_13_1.F,v 1.1 2007-10-29 02:26:19 + offset_ccsdtq_lr_alpha_15_2_4_1.F,v 1.1 2007-10-29 0 + offset_ccsdtq_lr_alpha_15_52_12_1_1.F,v 1.1 2007-10- + offset_ccsdtq_lr_alpha_15_52_10_2_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_5_5_4.F,v 1.1 2007-10-29 02:26:27 jh + ccsdtq_lr_alpha_16_19_1.F,v 1.1 2007-10-29 02:26:21 + offset_ccsdtq_lr_alpha_15_8_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_12_15_1.F,v 1.1 2007-10-29 02:25:25 + offset_ccsdtq_lr_alpha_15_18_8_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_16_19_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_13_9_1.F,v 1.1 2007-10-29 02:25:36 j + ccsdtq_lr_alpha_13_2.F,v 1.1 2007-10-29 02:25:33 jha + ccsdtq_lr_alpha_16_16_1_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_15_32.F,v 1.1 2007-10-29 02:25:53 jh + ccsdtq_lr_alpha_15_31_5_5_1.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_12_10.F,v 1.1 2007-10-29 02:25:24 jh + offset_ccsdtq_lr_alpha_13_7_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_13_14.F,v 1.1 2007-10-29 02:25:29 jh + ccsdtq_lr_alpha_15_7_4.F,v 1.1 2007-10-29 02:26:17 j + ccsdtq_lr_alpha_1_6.F,v 1.1 2007-10-29 02:26:24 jham + ccsdtq_lr_alpha_15_7_7_1.F,v 1.1 2007-10-29 02:26:18 + ccsdtq_lr_alpha_16_18_5.F,v 1.1 2007-10-29 02:26:20 + offset_ccsdtq_lr_alpha_15_45_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_37_1.F,v 1.1 2007-10-29 02:25:57 + ccsdtq_lr_alpha_15_48_5_6_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_55_1.F,v 1.1 2007-10-29 02:26:16 + offset_ccsdtq_lr_alpha_5_6_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_48_8_1.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_12_3_7_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_13_6_1.F,v 1.1 2007-10-29 02:25:36 j + ccsdtq_lr_alpha_12_4.F,v 1.1 2007-10-29 02:25:27 jha + offset_ccsdtq_lr_alpha_15_2_5_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_15_25.F,v 1.1 2007-10-29 02:25:46 jh + offset_ccsdtq_lr_alpha_15_16_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_31_9_1_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_15_36_5_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_10_2_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_13_1_5_3.F,v 1.1 2007-10-29 02:25:32 + ccsdtq_lr_alpha_1_5_1.F,v 1.1 2007-10-29 02:26:24 jh + ccsdtq_lr_alpha_16_18_1_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_15_36_5.F,v 1.1 2007-10-29 02:25:56 + ccsdtq_lr_alpha_13_18_4_3.F,v 1.1 2007-10-29 02:25:3 + offset_ccsdtq_lr_alpha_15_33_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_5.F,v 1.1 2007-10-29 02:26:11 jha + ccsdtq_lr_alpha_13_3_2.F,v 1.1 2007-10-29 02:25:35 j + ccsdtq_lr_alpha_15_51_4.F,v 1.1 2007-10-29 02:26:12 + ccsdtq_lr_alpha_13_11_3.F,v 1.1 2007-10-29 02:25:28 + ccsdtq_lr_alpha_16_8_4.F,v 1.1 2007-10-29 02:26:23 j + offset_ccsdtq_lr_alpha_15_36_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_14_3_2.F,v 1.1 2007-10-29 02:25:38 j + ccsdtq_lr_alpha_15_52_5_5_3.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_51_1.F,v 1.1 2007-10-29 02:26:11 + ccsdtq_lr_alpha_5_10.F,v 1.1 2007-10-29 02:26:27 jha + ccsdtq_lr_alpha_15_17_2.F,v 1.1 2007-10-29 02:25:41 + ccsdtq_lr_alpha_16_13.F,v 1.1 2007-10-29 02:26:19 jh + ccsdtq_lr_alpha_16_21_1.F,v 1.1 2007-10-29 02:26:22 + offset_ccsdtq_lr_alpha_15_31_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_2_10_1_1.F,v 1.1 2007-10-29 02:25 + offset_ccsdtq_lr_alpha_13_21_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_7_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_15_48_9_4_1_1.F,v 1.1 2007-10 + offset_ccsdtq_lr_alpha_15_36_10_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16_10_2.F,v 1.1 2007-10-29 02:26:18 + ccsdtq_lr_alpha_15_38_1.F,v 1.1 2007-10-29 02:25:58 + ccsdtq_lr_alpha_16_15_3_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_1_5.F,v 1.1 2007-10-29 02:26:24 jham + ccsdtq_lr_alpha_15_8_3_1.F,v 1.1 2007-10-29 02:26:18 + ccsdtq_lr_alpha_1_6_4.F,v 1.1 2007-10-29 02:26:24 jh + offset_ccsdtq_lr_alpha_10_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_22_4.F,v 1.1 2007-10-29 02:25:45 + ccsdtq_lr_alpha_15_52_3_1.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_15_48_9_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_10_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_1.F,v 1.1 2007-10-29 02:25:22 jhammo + offset_ccsdtq_lr_alpha_15_52_9_3_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_31_7_1.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_16_5_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_38_3_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_10_3.F,v 1.1 2007-10-29 02:25:39 + ccsdtq_lr_alpha_15_14.F,v 1.1 2007-10-29 02:25:40 jh + offset_ccsdtq_lr_alpha_15_44_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_3_7.F,v 1.1 2007-10-29 02:26:26 jham + ccsdtq_lr_alpha_12_2_2.F,v 1.1 2007-10-29 02:25:26 j + offset_ccsdtq_lr_alpha_15_54_3_1_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_10_4.F,v 1.1 2007-10-29 02:25:39 + ccsdtq_lr_alpha_15_50_1_1.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_12_15_6_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16_17_2.F,v 1.1 2007-10-29 02:26:20 + offset_ccsdtq_lr_alpha_15_10_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_27_3.F,v 1.1 2007-10-29 02:25:46 + ccsdtq_lr_alpha_12_17.F,v 1.1 2007-10-29 02:25:26 jh + ccsdtq_lr_alpha_12_3_4.F,v 1.1 2007-10-29 02:25:27 j + ccsdtq_lr_alpha_16_4_1.F,v 1.1 2007-10-29 02:26:22 j + ccsdtq_lr_alpha_16_20_1_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_15_5_7_1.F,v 1.1 2007-10-29 02:26:17 + ccsdtq_lr_alpha_16_8_4_1.F,v 1.1 2007-10-29 02:26:23 + offset_ccsdtq_lr_alpha_16_18_2_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_3_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_15_31_1_5_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_31_10_2_1.F,v 1.1 2007-10-29 02:2 + offset_ccsdtq_lr_alpha_16_18_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_16_18_3_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_34_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_3_4_1.F,v 1.1 2007-10-29 02:2 + offset_ccsdtq_lr_alpha_15_32_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_2_4.F,v 1.1 2007-10-29 02:25:47 j + ccsdtq_lr_alpha_16_12_2.F,v 1.1 2007-10-29 02:26:19 + ccsdtq_lr_alpha_15_34_2_1.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_15_42_4_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_16_21_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_12_6_1.F,v 1.1 2007-10-29 02:25:28 j + ccsdtq_lr_alpha_15_48_9_4_1_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_12_17_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_54_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_12_10_6_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_13_20.F,v 1.1 2007-10-29 02:25:33 jh + ccsdtq_lr_alpha_16_18_1_2.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_15_34.F,v 1.1 2007-10-29 02:25:54 jh + ccsdtq_lr_alpha_15_31_7.F,v 1.1 2007-10-29 02:25:53 + offset_ccsdtq_lr_alpha_15_31_5_7_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_12_18_1.F,v 1.1 2007-10-29 02:25:26 + ccsdtq_lr_alpha_15_45_1_1.F,v 1.1 2007-10-29 02:26:0 + offset_ccsdtq_lr_alpha_15_48_5_7_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_12_4_1.F,v 1.1 2007-10-29 02:25:27 j + offset_ccsdtq_lr_alpha_15_54_3_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_2_8_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_8_1.F,v 1.1 2007-10-29 02:26:29 jham + ccsdtq_lr_alpha_15_21_1.F,v 1.1 2007-10-29 02:25:45 + ccsdtq_lr_alpha_15_21.F,v 1.1 2007-10-29 02:25:45 jh + offset_ccsdtq_lr_alpha_15_45_4_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_13_17_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_18_9_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_15_26.F,v 1.1 2007-10-29 02:25:46 jh + ccsdtq_lr_alpha_15_18_5_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_15_48_5_2.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_38_2_2.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_52_9_2_3.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_13_15_1.F,v 1.1 2007-10-29 02:25:29 + offset_ccsdtq_lr_alpha_15_48_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_42_3_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_24_3_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_14_1.F,v 1.1 2007-10-29 02:25:38 jha + ccsdtq_lr_alpha_15_37_1_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_9_5.F,v 1.1 2007-10-29 02:26:29 jham + offset_ccsdtq_lr_alpha_15_39_3_2_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_52_1.F,v 1.1 2007-10-29 02:26:12 + offset_ccsdtq_lr_alpha_13_20_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_10_6_1.F,v 1.1 2007-10-29 02:25:23 j + ccsdtq_lr_alpha_1_11.F,v 1.1 2007-10-29 02:26:23 jha + ccsdtq_lr_alpha_13_9_7.F,v 1.1 2007-10-29 02:25:37 j + ccsdtq_lr_alpha_15_31_1_3.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_15_49_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_11_5.F,v 1.1 2007-10-29 02:25:23 jha + ccsdtq_lr_alpha_11_3_2.F,v 1.1 2007-10-29 02:25:23 j + ccsdtq_lr_alpha_16_18.F,v 1.1 2007-10-29 02:26:20 jh + ccsdtq_lr_alpha_15_15_1.F,v 1.1 2007-10-29 02:25:40 + ccsdtq_lr_alpha_13_7_2.F,v 1.1 2007-10-29 02:25:36 j + offset_ccsdtq_lr_alpha_15_24_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_48_5_7_3.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_16_13_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_18_11.F,v 1.1 2007-10-29 02:25:41 + ccsdtq_lr_alpha_16_2_1.F,v 1.1 2007-10-29 02:26:22 j + ccsdtq_lr_alpha_15_4_5.F,v 1.1 2007-10-29 02:26:11 j + offset_ccsdtq_lr_alpha_15_55_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_11_3_1.F,v 1.1 2007-10-29 02:25:23 j + ccsdtq_lr_alpha_15_31_10_3_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_12_3.F,v 1.1 2007-10-29 02:25:27 jha + ccsdtq_lr_alpha_15_52_12_3_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_2_9_1.F,v 1.1 2007-10-29 02:25:48 + ccsdtq_lr_alpha_16_18_4_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_15_34_1.F,v 1.1 2007-10-29 02:25:54 + ccsdtq_lr_alpha_15_48_8.F,v 1.1 2007-10-29 02:26:10 + ccsdtq_lr_alpha_12_18_2.F,v 1.1 2007-10-29 02:25:26 + ccsdtq_lr_alpha_16_3.F,v 1.1 2007-10-29 02:26:22 jha + ccsdtq_lr_alpha_15_36_11.F,v 1.1 2007-10-29 02:25:55 + ccsdtq_lr_alpha_15_40_1_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_13_18_4.F,v 1.1 2007-10-29 02:25:31 + ccsdtq_lr_alpha_15_31_9_2.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_13_11_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_8_4_1.F,v 1.1 2007-10-29 02:26:18 + offset_ccsdtq_lr_alpha_9_1.F,v 1.1 2007-10-29 02:27: + ccsdtq_lr_alpha_15_49_1.F,v 1.1 2007-10-29 02:26:10 + ccsdtq_lr_alpha_15_18_2_1.F,v 1.1 2007-10-29 02:25:4 + offset_ccsdtq_lr_alpha_16_8_4_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_15_48_7.F,v 1.1 2007-10-29 02:26:09 + ccsdtq_lr_alpha_15_18_3.F,v 1.1 2007-10-29 02:25:42 + ccsdtq_lr_alpha_9_8.F,v 1.1 2007-10-29 02:26:30 jham + ccsdtq_lr_alpha_5_10_3.F,v 1.1 2007-10-29 02:26:27 j + ccsdtq_lr_alpha_15_32_1_2.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_36_8.F,v 1.1 2007-10-29 02:25:57 + ccsdtq_lr_alpha_15_7_5_1.F,v 1.1 2007-10-29 02:26:17 + ccsdtq_lr_alpha_15_13_1.F,v 1.1 2007-10-29 02:25:40 + ccsdtq_lr_alpha_15_13_2_1.F,v 1.1 2007-10-29 02:25:4 + offset_ccsdtq_lr_alpha_1_6_1.F,v 1.1 2007-10-29 02:2 + offset_ccsdtq_lr_alpha_15_48_8_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_39_3_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_18_3_2.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_13_1_3.F,v 1.1 2007-10-29 02:25:32 j + offset_ccsdtq_lr_alpha_15_37_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_16_16_1.F,v 1.1 2007-10-29 02:26:20 + ccsdtq_lr_alpha_5_7_2.F,v 1.1 2007-10-29 02:26:28 jh + ccsdtq_lr_alpha_15_54_4_2.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_10_1.F,v 1.1 2007-10-29 02:25:39 + ccsdtq_lr_alpha_15_36_2.F,v 1.1 2007-10-29 02:25:56 + offset_ccsdtq_lr_alpha_15_54_4_1_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_15_21_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_7_6_1.F,v 1.1 2007-10-29 0 + offset_ccsdtq_lr_alpha_15_50_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_16_19_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_11_6.F,v 1.1 2007-10-29 02:25:23 jha + ccsdtq_lr_alpha_15_41_1_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_52_11_3_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_16_8_2.F,v 1.1 2007-10-29 02:26:23 j + ccsdtq_lr_alpha_15_31_2.F,v 1.1 2007-10-29 02:25:50 + ccsdtq_lr_alpha_15_17.F,v 1.1 2007-10-29 02:25:41 jh + offset_ccsdtq_lr_alpha_10_3_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_13_9_7_1.F,v 1.1 2007-10-29 02:25:37 + ccsdtq_lr_alpha_9_3.F,v 1.1 2007-10-29 02:26:29 jham + ccsdtq_lr_alpha_13_9_5_1.F,v 1.1 2007-10-29 02:25:37 + offset_ccsdtq_lr_alpha_13_1_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_15_31_5_6_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_5_2.F,v 1.1 2007-10-29 02:26:27 jham + offset_ccsdtq_lr_alpha_15_38_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_12_14.F,v 1.1 2007-10-29 02:25:25 jh + ccsdtq_lr_alpha_13_3_3.F,v 1.1 2007-10-29 02:25:35 j + offset_ccsdtq_lr_alpha_15_26_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_31_6.F,v 1.1 2007-10-29 02:25:52 + offset_ccsdtq_lr_alpha_15_2_10_1_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_31_10_2.F,v 1.1 2007-10-29 02:25: + offset_ccsdtq_lr_alpha_15_48_3_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_13_18_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_10_1_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_12_15_5_1.F,v 1.1 2007-10-29 02:25:2 + offset_ccsdtq_lr_alpha_2_1.F,v 1.1 2007-10-29 02:26: + ccsdtq_lr_alpha_15_52_1_5_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_12_17_2_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_49_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_2_2.F,v 1.1 2007-10-29 02:25:47 j + ccsdtq_lr_alpha_5_6_2.F,v 1.1 2007-10-29 02:26:28 jh + offset_ccsdtq_lr_alpha_15_52_11_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_13_22_4.F,v 1.1 2007-10-29 02:25:34 + ccsdtq_lr_alpha_15_39_4.F,v 1.1 2007-10-29 02:25:59 + ccsdtq_lr_alpha_5_4.F,v 1.1 2007-10-29 02:26:27 jham + ccsdtq_lr_alpha_6.F,v 1.1 2007-10-29 02:26:28 jhammo + offset_ccsdtq_lr_alpha_15_30_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_48_2.F,v 1.1 2007-10-29 02:26:07 + ccsdtq_lr_alpha_1_8_2.F,v 1.1 2007-10-29 02:26:25 jh + ccsdtq_lr_alpha_16_1_3_1.F,v 1.1 2007-10-29 02:26:21 + ccsdtq_lr_alpha_16_17_2_1.F,v 1.1 2007-10-29 02:26:2 + offset_ccsdtq_lr_alpha_15_44_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_48_5_5_2.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_9_6_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_3_3_4_1.F,v 1.1 2007-10-29 02:26:25 + ccsdtq_lr_alpha_5_8_1.F,v 1.1 2007-10-29 02:26:28 jh + ccsdtq_lr_alpha_16_20_1_2.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_15_52_12_2.F,v 1.1 2007-10-29 02:26: + ccsdtq_lr_alpha_15_36.F,v 1.1 2007-10-29 02:25:55 jh + offset_ccsdtq_lr_alpha_15_22_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_52_1_4_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_54_4_1_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_35.F,v 1.1 2007-10-29 02:25:55 jh + offset_ccsdtq_lr_alpha_13_22_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_43_2_2.F,v 1.1 2007-10-29 02:26:0 + offset_ccsdtq_lr_alpha_9_7_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_31_4_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_52_11_2_1.F,v 1.1 2007-10-29 02:2 + offset_ccsdtq_lr_alpha_13_22_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16_11.F,v 1.1 2007-10-29 02:26:18 jh + ccsdtq_lr_alpha_13_9_4.F,v 1.1 2007-10-29 02:25:36 j + ccsdtq_lr_alpha_12_15_3_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_15_18_4_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_15_31_1.F,v 1.1 2007-10-29 02:25:49 + ccsdtq_lr_alpha_15_48_3_1.F,v 1.1 2007-10-29 02:26:0 + offset_ccsdtq_lr_alpha_15_39_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_25_2.F,v 1.1 2007-10-29 02:25:46 + ccsdtq_lr_alpha_15_51_2_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_20_5_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_15_11_1.F,v 1.1 2007-10-29 02:25:39 + ccsdtq_lr_alpha_15_36_6_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_13_1.F,v 1.1 2007-10-29 02:25:28 jha + ccsdtq_lr_alpha_16_4.F,v 1.1 2007-10-29 02:26:22 jha + ccsdtq_lr_alpha_15_31_2_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_53_1_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_42_1_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_39_5_2_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_36_9_1_1.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_15_43_1.F,v 1.1 2007-10-29 02:26:02 + ccsdtq_lr_alpha_13_9_5_2.F,v 1.1 2007-10-29 02:25:37 + ccsdtq_lr_alpha_15_48_7_1.F,v 1.1 2007-10-29 02:26:0 + offset_ccsdtq_lr_alpha_13_19_2_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_32_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_30_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_48_5_4.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_52_11_4_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_13_17_3_1.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_15_52_9_4_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_15_52_5_5_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_10_3.F,v 1.1 2007-10-29 02:25:22 jha + offset_ccsdtq_lr_alpha_15_18_11_1_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_15_48_9_2_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_15_48_5_4_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_15_36_10_2_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_15_52_10_1_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_48_9_1_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_6_2.F,v 1.1 2007-10-29 02:26:28 jham + ccsdtq_lr_alpha_13_21_4_1.F,v 1.1 2007-10-29 02:25:3 + offset_ccsdtq_lr_alpha_15_54_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_12_16.F,v 1.1 2007-10-29 02:25:26 jh + offset_ccsdtq_lr_alpha_15_29_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_10_4_1.F,v 1.1 2007-10-29 02:25:3 + offset_ccsdtq_lr_alpha_17_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_15_34_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_48_9_1_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_4_3_2.F,v 1.1 2007-10-29 02:26:11 + offset_ccsdtq_lr_alpha_15_39_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_36_10_2_1.F,v 1.1 2007-10-29 02:2 + offset_ccsdtq_lr_alpha_15_49_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_54.F,v 1.1 2007-10-29 02:26:16 jh + ccsdtq_lr_alpha_15_31_8_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_5_4.F,v 1.1 2007-10-29 02:26:17 j + ccsdtq_lr_alpha_15_50_2.F,v 1.1 2007-10-29 02:26:11 + ccsdtq_lr_alpha_12_10_5_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_15_48_5_7_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_12_14_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_16_1_4_1.F,v 1.1 2007-10-29 02:26:21 + ccsdtq_lr_alpha_15_48_9_3_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_15_33_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_12_11_2.F,v 1.1 2007-10-29 02:25:25 + ccsdtq_lr_alpha_15_54_4_2_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_16_8_3_1.F,v 1.1 2007-10-29 0 + offset_ccsdtq_lr_alpha_15_52_6_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16_20_3_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_15_31_1_2.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_3_3_4_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_31_5_2.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_12_9_2.F,v 1.1 2007-10-29 02:25:28 j + offset_ccsdtq_lr_alpha_15_30_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_52_10_1.F,v 1.1 2007-10-29 02:26: + ccsdtq_lr_alpha_15_31_10_4_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_34_4.F,v 1.1 2007-10-29 02:25:54 + ccsdtq_lr_alpha_15_2_11_1_1.F,v 1.1 2007-10-29 02:25 + offset_ccsdtq_lr_alpha_15_48_5_5_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_15_31_5_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_16_15_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_10_1_1.F,v 1.1 2007-10-29 02:25:22 j + ccsdtq_lr_alpha_15_39_5_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_36_4_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_1_11_1.F,v 1.1 2007-10-29 02:26:24 j + offset_ccsdtq_lr_alpha_15_48_5_6_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_15_52_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_46_2_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_12_17_1.F,v 1.1 2007-10-29 02:25:26 + ccsdtq_lr_alpha_16_20_4_1.F,v 1.1 2007-10-29 02:26:2 + offset_ccsdtq_lr_alpha_15_8_4_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_12_8_1.F,v 1.1 2007-10-29 02:25:28 j + offset_ccsdtq_lr_alpha_1_9_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_12_10_4_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_15_39_4_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_40_1.F,v 1.1 2007-10-29 02:26:00 + offset_ccsdtq_lr_alpha_15_31_8_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_16_16_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_39_4_2_1.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_13_23_2.F,v 1.1 2007-10-29 02:25:35 + ccsdtq_lr_alpha_15_45_3.F,v 1.1 2007-10-29 02:26:04 + offset_ccsdtq_lr_alpha_1_1.F,v 1.1 2007-10-29 02:26: + ccsdtq_lr_alpha_11_1_2.F,v 1.1 2007-10-29 02:25:23 j + offset_ccsdtq_lr_alpha_1_5_1.F,v 1.1 2007-10-29 02:2 + offset_ccsdtq_lr_alpha_15_52_9_2_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_3_9_2_1.F,v 1.1 2007-10-29 02:26:26 + offset_ccsdtq_lr_alpha_9_1_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_36_3.F,v 1.1 2007-10-29 02:25:56 + ccsdtq_lr_alpha_16_20_4_2.F,v 1.1 2007-10-29 02:26:2 + offset_ccsdtq_lr_alpha_16_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_36_6_2.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_10_3_1.F,v 1.1 2007-10-29 02:25:22 j + ccsdtq_lr_alpha_15_31_1_5.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_18_11_1.F,v 1.1 2007-10-29 02:25: + ccsdtq_lr_alpha_15_48_9_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_5_5_2.F,v 1.1 2007-10-29 02:26:27 jh + ccsdtq_lr_alpha_15_53_1.F,v 1.1 2007-10-29 02:26:16 + ccsdtq_lr_alpha_12_2_1.F,v 1.1 2007-10-29 02:25:26 j + ccsdtq_lr_alpha_15_4_4_1.F,v 1.1 2007-10-29 02:26:11 + ccsdtq_lr_alpha_15_2_2_1.F,v 1.1 2007-10-29 02:25:47 + ccsdtq_lr_alpha_16_1_3.F,v 1.1 2007-10-29 02:26:21 j + ccsdtq_lr_alpha_15_22_1.F,v 1.1 2007-10-29 02:25:45 + ccsdtq_lr_alpha_7_2.F,v 1.1 2007-10-29 02:26:28 jham + offset_ccsdtq_lr_alpha_16_18_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16_18_6.F,v 1.1 2007-10-29 02:26:20 + ccsdtq_lr_alpha_15_37_4_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_2_8.F,v 1.1 2007-10-29 02:25:48 j + offset_ccsdtq_lr_alpha_11_3_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_18_10.F,v 1.1 2007-10-29 02:25:41 + ccsdtq_lr_alpha_15_8_4.F,v 1.1 2007-10-29 02:26:18 j + offset_ccsdtq_lr_alpha_12_3_5_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_16_5.F,v 1.1 2007-10-29 02:26:22 jha + offset_ccsdtq_lr_alpha_16_17_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_39_1.F,v 1.1 2007-10-29 02:25:59 + ccsdtq_lr_alpha_13_19_1_1.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_15_37.F,v 1.1 2007-10-29 02:25:57 jh + ccsdtq_lr_alpha_13_18_2.F,v 1.1 2007-10-29 02:25:30 + ccsdtq_lr_alpha_15_27_3_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_15_11_2.F,v 1.1 2007-10-29 02:25:39 + offset_ccsdtq_lr_alpha_16_10_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_52_1_4_2.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_15_15_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_5_6_1.F,v 1.1 2007-10-29 02:26:17 + offset_ccsdtq_lr_alpha_16_17_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_46_4_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_4.F,v 1.1 2007-10-29 02:26:26 jhammo + ccsdtq_lr_alpha_15_53_2.F,v 1.1 2007-10-29 02:26:16 + ccsdtq_lr_alpha_15_43_1_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_39_3_1_1.F,v 1.1 2007-10-29 02:25 + offset_ccsdtq_lr_alpha_15_13_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_34_2.F,v 1.1 2007-10-29 02:25:54 + ccsdtq_lr_alpha_5_11_2.F,v 1.1 2007-10-29 02:26:27 j + ccsdtq_lr_alpha_15_52_4.F,v 1.1 2007-10-29 02:26:14 + ccsdtq_lr_alpha_15_24_2.F,v 1.1 2007-10-29 02:25:45 + ccsdtq_lr_alpha_15_49_2_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_16_1_4.F,v 1.1 2007-10-29 02:26:21 j + ccsdtq_lr_alpha_15_31_1_4_3.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_12_15_5.F,v 1.1 2007-10-29 02:25:25 + ccsdtq_lr_alpha_15_36_9.F,v 1.1 2007-10-29 02:25:57 + ccsdtq_lr_alpha_15_44_1_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_3_8.F,v 1.1 2007-10-29 02:26:26 jham + offset_ccsdtq_lr_alpha_16_6_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_52_1_3.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_13_1_6_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_5_7.F,v 1.1 2007-10-29 02:26:28 jham + ccsdtq_lr_alpha_15_36_2_2.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_2_1.F,v 1.1 2007-10-29 02:26:25 jham + ccsdtq_lr_alpha_15_42_2.F,v 1.1 2007-10-29 02:26:01 + offset_ccsdtq_lr_alpha_15_53_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_13_21_2.F,v 1.1 2007-10-29 02:25:33 + offset_ccsdtq_lr_alpha_12_3_3_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_15_31_10_1_1.F,v 1.1 2007-10-29 02:2 + offset_ccsdtq_lr_alpha_15_46_2_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_9_2_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_3_9_1.F,v 1.1 2007-10-29 02:26:26 jh + ccsdtq_lr_alpha_12_3_6_1.F,v 1.1 2007-10-29 02:25:27 + ccsdtq_lr_alpha_9_2_3.F,v 1.1 2007-10-29 02:26:29 jh + ccsdtq_lr_alpha_15_20_3.F,v 1.1 2007-10-29 02:25:44 + ccsdtq_lr_alpha_15_42_3.F,v 1.1 2007-10-29 02:26:01 + ccsdtq_lr_alpha_12_16_2.F,v 1.1 2007-10-29 02:25:26 + ccsdtq_lr_alpha_6_1.F,v 1.1 2007-10-29 02:26:28 jham + ccsdtq_lr_alpha_5_12_1.F,v 1.1 2007-10-29 02:26:27 j + ccsdtq_lr_alpha_3_3.F,v 1.1 2007-10-29 02:26:25 jham + ccsdtq_lr_alpha_5_11_1.F,v 1.1 2007-10-29 02:26:27 j + ccsdtq_lr_alpha_15_48_1_5_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_9_1_2.F,v 1.1 2007-10-29 02:26:29 jh + offset_ccsdtq_lr_alpha_14_1_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_1_4.F,v 1.1 2007-10-29 02:26:24 jham + offset_ccsdtq_lr_alpha_10_6_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_13_21_1.F,v 1.1 2007-10-29 02:25:33 + offset_ccsdtq_lr_alpha_12_10_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_16_3.F,v 1.1 2007-10-29 02:25:41 + ccsdtq_lr_alpha_15_31_5_4_3.F,v 1.1 2007-10-29 02:25 + offset_ccsdtq_lr_alpha_15_34_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_18_8_1.F,v 1.1 2007-10-29 02:25:4 + offset_ccsdtq_lr_alpha_15_50_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_12_3_1.F,v 1.1 2007-10-29 02:25:27 j + ccsdtq_lr_alpha_15_42.F,v 1.1 2007-10-29 02:26:01 jh + offset_ccsdtq_lr_alpha_3_9_1_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_54_3.F,v 1.1 2007-10-29 02:26:16 + ccsdtq_lr_alpha_15_52_5_7_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_15_52_12_3_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_15_44_4.F,v 1.1 2007-10-29 02:26:03 + offset_ccsdtq_lr_alpha_15_18_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_22_4_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_12_3_3.F,v 1.1 2007-10-29 02:25:27 j + ccsdtq_lr_alpha_7_3.F,v 1.1 2007-10-29 02:26:28 jham + offset_ccsdtq_lr_alpha_13_22_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_16_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_12_16_2_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_15_29.F,v 1.1 2007-10-29 02:25:46 jh + ccsdtq_lr_alpha_15_48_1_4_2.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_12_17_2.F,v 1.1 2007-10-29 02:25:26 + ccsdtq_lr_alpha_15_52_1_5.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_15_20_5_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_54_2.F,v 1.1 2007-10-29 02:26:16 + offset_ccsdtq_lr_alpha_16_15_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_9_2_4.F,v 1.1 2007-10-29 02:26:29 jh + ccsdtq_lr_alpha_15_52_9.F,v 1.1 2007-10-29 02:26:15 + offset_ccsdtq_lr_alpha_16_8_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_16_7_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_15_52_1_5_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_3_4_1.F,v 1.1 2007-10-29 02:26:26 jh + ccsdtq_lr_alpha_13_6.F,v 1.1 2007-10-29 02:25:35 jha + ccsdtq_lr_alpha_15_44.F,v 1.1 2007-10-29 02:26:03 jh + ccsdtq_lr_alpha_15_24_4_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_13_20_2.F,v 1.1 2007-10-29 02:25:33 + offset_ccsdtq_lr_alpha_15_52_9_1_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_13_1_7_2.F,v 1.1 2007-10-29 02:25:32 + offset_ccsdtq_lr_alpha_15_39_4_2_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_48_9_2.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_52_10_2_1.F,v 1.1 2007-10-29 02:2 + offset_ccsdtq_lr_alpha_12_10_7_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_36_5_2.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_52_10_4.F,v 1.1 2007-10-29 02:26: + offset_ccsdtq_lr_alpha_1_10_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_15_52_10_4_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_13_18_3.F,v 1.1 2007-10-29 02:25:30 + offset_ccsdtq_lr_alpha_15_31_7_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_12_11_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_1_7.F,v 1.1 2007-10-29 02:26:24 jham + offset_ccsdtq_lr_alpha_13_20_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_3_2_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_52_5_3.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_9_4_2.F,v 1.1 2007-10-29 02:26:29 jh + ccsdtq_lr_alpha_15_22.F,v 1.1 2007-10-29 02:25:45 jh + offset_ccsdtq_lr_alpha_15_31_10_1_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_16_6_2.F,v 1.1 2007-10-29 02:26:23 j + ccsdtq_lr_alpha_15_24.F,v 1.1 2007-10-29 02:25:45 jh + ccsdtq_lr_alpha_9_7_1.F,v 1.1 2007-10-29 02:26:30 jh + offset_ccsdtq_lr_alpha_12_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_52_1_2.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_15_22_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_16_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16_15_1_2.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_5_11.F,v 1.1 2007-10-29 02:26:27 jha + ccsdtq_lr_alpha_15_34_3.F,v 1.1 2007-10-29 02:25:54 + ccsdtq_lr_alpha_14_4_1.F,v 1.1 2007-10-29 02:25:38 j + ccsdtq_lr_alpha_12_2.F,v 1.1 2007-10-29 02:25:26 jha + ccsdtq_lr_alpha_15_8_2.F,v 1.1 2007-10-29 02:26:18 j + offset_ccsdtq_lr_alpha_15_31_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_12_10_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16_6.F,v 1.1 2007-10-29 02:26:23 jha + ccsdtq_lr_alpha_15_52_12_1.F,v 1.1 2007-10-29 02:26: + ccsdtq_lr_alpha_15_22_3_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_15_48_5_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_36_11_2.F,v 1.1 2007-10-29 02:25: + ccsdtq_lr_alpha_15_40.F,v 1.1 2007-10-29 02:26:00 jh + ccsdtq_lr_alpha_13_9_5.F,v 1.1 2007-10-29 02:25:37 j + ccsdtq_lr_alpha_4_2.F,v 1.1 2007-10-29 02:26:26 jham + offset_ccsdtq_lr_alpha_15_25_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_33.F,v 1.1 2007-10-29 02:25:54 jh + ccsdtq_lr_alpha_15_31_3_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_13_2_1.F,v 1.1 2007-10-29 02:25:35 j + ccsdtq_lr_alpha_3_9.F,v 1.1 2007-10-29 02:26:26 jham + ccsdtq_lr_alpha_15_31_5_7.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_52_5_4_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_46_3.F,v 1.1 2007-10-29 02:26:05 + ccsdtq_lr_alpha_13_5_1.F,v 1.1 2007-10-29 02:25:35 j + ccsdtq_lr_alpha_13_1_2.F,v 1.1 2007-10-29 02:25:31 j + offset_ccsdtq_lr_alpha_3_6_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_36_1_2.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_4_2_1.F,v 1.1 2007-10-29 02:26:11 + ccsdtq_lr_alpha_13_11_2.F,v 1.1 2007-10-29 02:25:28 + ccsdtq_lr_alpha_5_10_2.F,v 1.1 2007-10-29 02:26:27 j + offset_ccsdtq_lr_alpha_15_10_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16.F,v 1.1 2007-10-29 02:26:18 jhamm + offset_ccsdtq_lr_alpha_5_12_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_16_15_5_1.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_15_2_11_1_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_3_8_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_13.F,v 1.1 2007-10-29 02:25:28 jhamm + offset_ccsdtq_lr_alpha_5_10_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_31_9.F,v 1.1 2007-10-29 02:25:53 + offset_ccsdtq_lr_alpha_15_40_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_18_10_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_36_3_1.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_14_4_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_32_2_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_7_5.F,v 1.1 2007-10-29 02:26:17 j + ccsdtq_lr_alpha_15_42_2_2.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_3_3_1.F,v 1.1 2007-10-29 02:26:25 jh + offset_ccsdtq_lr_alpha_16_1_3_1.F,v 1.1 2007-10-29 0 + offset_ccsdtq_lr_alpha_12_3_6_1.F,v 1.1 2007-10-29 0 + offset_ccsdtq_lr_alpha_12_18_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_17_1.F,v 1.1 2007-10-29 02:26:23 jha + ccsdtq_lr_alpha_15_7_1.F,v 1.1 2007-10-29 02:26:17 j + ccsdtq_lr_alpha_13_21_3.F,v 1.1 2007-10-29 02:25:33 + ccsdtq_lr_alpha_15_50.F,v 1.1 2007-10-29 02:26:11 jh + ccsdtq_lr_alpha_15_20_3_2.F,v 1.1 2007-10-29 02:25:4 + offset_ccsdtq_lr_alpha_3_5_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_52_2_1.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_16_21_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_39_5_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_31_6_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_1_3.F,v 1.1 2007-10-29 02:26:24 jham + ccsdtq_lr_alpha_15_2_5_1.F,v 1.1 2007-10-29 02:25:48 + offset_ccsdtq_lr_alpha_15_48_9_3_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_16_2_1.F,v 1.1 2007-10-29 02:25:4 + offset_ccsdtq_lr_alpha_15_48_7_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_43_2_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_5_5_3.F,v 1.1 2007-10-29 02:26:27 jh + ccsdtq_lr_alpha_16_16.F,v 1.1 2007-10-29 02:26:19 jh + offset_ccsdtq_lr_alpha_15_36_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_13_8_1.F,v 1.1 2007-10-29 02:25:36 j + ccsdtq_lr_alpha_13_7.F,v 1.1 2007-10-29 02:25:36 jha + offset_ccsdtq_lr_alpha_12_10_5_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_11_3.F,v 1.1 2007-10-29 02:25:23 jha + ccsdtq_lr_alpha_9_4.F,v 1.1 2007-10-29 02:26:29 jham + ccsdtq_lr_alpha_15_3_2.F,v 1.1 2007-10-29 02:26:00 j + offset_ccsdtq_lr_alpha_15_48_10_2_1.F,v 1.1 2007-10- + offset_ccsdtq_lr_alpha_10_5_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_15_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_13_3_1.F,v 1.1 2007-10-29 02:25:35 j + ccsdtq_lr_alpha_12_16_1_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_15_2.F,v 1.1 2007-10-29 02:25:44 jha + ccsdtq_lr_alpha_15_50_4_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_36_10_1.F,v 1.1 2007-10-29 02:25: + ccsdtq_lr_alpha_13_1_5_2.F,v 1.1 2007-10-29 02:25:32 + ccsdtq_lr_alpha_9_2_2.F,v 1.1 2007-10-29 02:26:29 jh + ccsdtq_lr_alpha_16_19_2.F,v 1.1 2007-10-29 02:26:21 + ccsdtq_lr_alpha_15_2_1.F,v 1.1 2007-10-29 02:25:47 j + ccsdtq_lr_alpha_12_3_7.F,v 1.1 2007-10-29 02:25:27 j + ccsdtq_lr_alpha_15_36_8_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_39_3_2_1.F,v 1.1 2007-10-29 02:25 + offset_ccsdtq_lr_alpha_15_52_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_16_15_3_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_16_20_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_18_11_2_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_1_8_1.F,v 1.1 2007-10-29 02:26:25 jh + ccsdtq_lr_alpha_15_5_5_2.F,v 1.1 2007-10-29 02:26:17 + offset_ccsdtq_lr_alpha_12_3_4_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_15_42_4_2.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_37_3_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_48_10_1.F,v 1.1 2007-10-29 02:26: + offset_ccsdtq_lr_alpha_15_38_2_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_9_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_16_15_4_2.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_15_13_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_36_10.F,v 1.1 2007-10-29 02:25:55 + offset_ccsdtq_lr_alpha_15_31_5_4_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_18_3_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_10_2_2.F,v 1.1 2007-10-29 02:25:22 j + ccsdtq_lr_alpha_9_3_2.F,v 1.1 2007-10-29 02:26:29 jh + offset_ccsdtq_lr_alpha_15_39_5_2_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_13_10.F,v 1.1 2007-10-29 02:25:28 jh + ccsdtq_lr_alpha_13_23_1_1.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_13_22_4_1.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_15_34_3_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_2_7_1.F,v 1.1 2007-10-29 02:25:48 + ccsdtq_lr_alpha_15_4.F,v 1.1 2007-10-29 02:26:00 jha + offset_ccsdtq_lr_alpha_16_16_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_41_2.F,v 1.1 2007-10-29 02:26:01 + ccsdtq_lr_alpha_5_10_1.F,v 1.1 2007-10-29 02:26:27 j + ccsdtq_lr_alpha_5_5_1.F,v 1.1 2007-10-29 02:26:27 jh + ccsdtq_lr_alpha_13_11.F,v 1.1 2007-10-29 02:25:28 jh + ccsdtq_lr_alpha_15_31_9_1_1.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_15_43_2.F,v 1.1 2007-10-29 02:26:02 + offset_ccsdtq_lr_alpha_15_31_10_4_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_15_4_3.F,v 1.1 2007-10-29 02:26:11 j + offset_ccsdtq_lr_alpha_15_6_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_48_1_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_52_5_6.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_12_16_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16_1_1.F,v 1.1 2007-10-29 02:26:21 j + ccsdtq_lr_alpha_15_36_11_1_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_23.F,v 1.1 2007-10-29 02:25:45 jh + offset_ccsdtq_lr_alpha_12_10_6_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_48_5_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_48.F,v 1.1 2007-10-29 02:26:06 jh + ccsdtq_lr_alpha_15_52_5_5.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_16_19.F,v 1.1 2007-10-29 02:26:21 jh + offset_ccsdtq_lr_alpha_15_14_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_13_9_5_3.F,v 1.1 2007-10-29 02:25:37 + ccsdtq_lr_alpha_15_39_3_2.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_15_53_2_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_16_1_4_1.F,v 1.1 2007-10-29 0 + offset_ccsdtq_lr_alpha_13_10_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_31.F,v 1.1 2007-10-29 02:25:49 jh + ccsdtq_lr_alpha_15_44_2.F,v 1.1 2007-10-29 02:26:03 + ccsdtq_lr_alpha_12_3_7_1.F,v 1.1 2007-10-29 02:25:27 + ccsdtq_lr_alpha_15_18_7.F,v 1.1 2007-10-29 02:25:43 + offset_ccsdtq_lr_alpha_15_48_9_2_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_16_15_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_4_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_31_9_2_1.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_15_31_5_6_2.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_5_8_2.F,v 1.1 2007-10-29 02:26:28 jh + offset_ccsdtq_lr_alpha_15_52_10_1_1.F,v 1.1 2007-10- + offset_ccsdtq_lr_alpha_15_48_1_5_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_15_51_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_27_1.F,v 1.1 2007-10-29 02:25:46 + ccsdtq_lr_alpha_15_42_2_1.F,v 1.1 2007-10-29 02:26:0 + offset_ccsdtq_lr_alpha_15_52_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_12_10_2_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_13_19.F,v 1.1 2007-10-29 02:25:31 jh + ccsdtq_lr_alpha_15_36_7_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_52_12_1_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_20_2_2.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_3_5_4.F,v 1.1 2007-10-29 02:26:26 jh + ccsdtq_lr_alpha_13_4_1.F,v 1.1 2007-10-29 02:25:35 j + ccsdtq_lr_alpha_15_38_1_2.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_6_4.F,v 1.1 2007-10-29 02:26:28 jham + ccsdtq_lr_alpha_15_52_9_4.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_7_4_2.F,v 1.1 2007-10-29 02:26:17 + offset_ccsdtq_lr_alpha_13_21_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_3_3_3_1.F,v 1.1 2007-10-29 02:26:25 + ccsdtq_lr_alpha_15_48_10_1_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_48_9_4_1_2.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_3_8_1.F,v 1.1 2007-10-29 02:26:26 jh + ccsdtq_lr_alpha_15_31_5_4_2.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_13_4.F,v 1.1 2007-10-29 02:25:35 jha + offset_ccsdtq_lr_alpha_15_5_4_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_15_2_10_2.F,v 1.1 2007-10-29 02:25:4 + offset_ccsdtq_lr_alpha_15_47_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_8.F,v 1.1 2007-10-29 02:26:18 jha + ccsdtq_lr_alpha_15_37_4.F,v 1.1 2007-10-29 02:25:58 + offset_ccsdtq_lr_alpha_15_51_2_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_13_18_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16_2_2.F,v 1.1 2007-10-29 02:26:22 j + ccsdtq_lr_alpha_15_7_6_1.F,v 1.1 2007-10-29 02:26:18 + ccsdtq_lr_alpha_15_32_1.F,v 1.1 2007-10-29 02:25:53 + offset_ccsdtq_lr_alpha_15_39_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_16_15_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_52_5.F,v 1.1 2007-10-29 02:26:14 + ccsdtq_lr_alpha_15_18_4.F,v 1.1 2007-10-29 02:25:42 + ccsdtq_lr_alpha_15_10_2.F,v 1.1 2007-10-29 02:25:39 + ccsdtq_lr_alpha_15_40_2_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_50_4.F,v 1.1 2007-10-29 02:26:11 + ccsdtq_lr_alpha_16_10_1.F,v 1.1 2007-10-29 02:26:18 + ccsdtq_lr_alpha_14.F,v 1.1 2007-10-29 02:25:38 jhamm + offset_ccsdtq_lr_alpha_15_46_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_37_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_51_4_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_12_3_5_1.F,v 1.1 2007-10-29 02:25:27 + ccsdtq_lr_alpha_12_10_4.F,v 1.1 2007-10-29 02:25:24 + ccsdtq_lr_alpha_15_52_8_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_16_6_1.F,v 1.1 2007-10-29 02:26:23 j + ccsdtq_lr_alpha_15_2_6_1.F,v 1.1 2007-10-29 02:25:48 + ccsdtq_lr_alpha_5_12.F,v 1.1 2007-10-29 02:26:27 jha + offset_ccsdtq_lr_alpha_15_7_4_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_13_17_4.F,v 1.1 2007-10-29 02:25:30 + ccsdtq_lr_alpha_9_6_1.F,v 1.1 2007-10-29 02:26:30 jh + ccsdtq_lr_alpha_15_45_3_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_13_1_6.F,v 1.1 2007-10-29 02:25:32 j + ccsdtq_lr_alpha_15_31_1_5_1.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_13_19_2.F,v 1.1 2007-10-29 02:25:31 + ccsdtq_lr_alpha_15_27.F,v 1.1 2007-10-29 02:25:46 jh + ccsdtq_lr_alpha_16_18_5_1.F,v 1.1 2007-10-29 02:26:2 + offset_ccsdtq_lr_alpha_15_52_1_4_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_15_2_10_2_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_39_4_1_1.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_16_9_2.F,v 1.1 2007-10-29 02:26:23 j + ccsdtq_lr_alpha_3_5_3.F,v 1.1 2007-10-29 02:26:26 jh + offset_ccsdtq_lr_alpha_15_18_9_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_8_3_1.F,v 1.1 2007-10-29 0 + offset_ccsdtq_lr_alpha_15_18_11_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_12_15_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_46_2.F,v 1.1 2007-10-29 02:26:05 + ccsdtq_lr_alpha_12_10_7_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_15_3_1.F,v 1.1 2007-10-29 02:26:00 j + ccsdtq_lr_alpha_11_1_1.F,v 1.1 2007-10-29 02:25:23 j + offset_ccsdtq_lr_alpha_16_9_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_52_3.F,v 1.1 2007-10-29 02:26:14 + ccsdtq_lr_alpha_15_55_2_1.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_15_2_3_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_15_5_2.F,v 1.1 2007-10-29 02:26:17 j + ccsdtq_lr_alpha_15_33_1_1.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_15_48_5_7_3_1.F,v 1.1 2007-10 + ccsdtq_lr_alpha_14_2_1.F,v 1.1 2007-10-29 02:25:38 j + offset_ccsdtq_lr_alpha_13_20_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_13_21_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_53.F,v 1.1 2007-10-29 02:26:15 jh + ccsdtq_lr_alpha_15_48_2_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_13_17_2_1.F,v 1.1 2007-10-29 02:25:3 + offset_ccsdtq_lr_alpha_12_4_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_5_7_1.F,v 1.1 2007-10-29 02:26:28 jh + ccsdtq_lr_alpha_15_31_1_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_2_6.F,v 1.1 2007-10-29 02:25:48 j + offset_ccsdtq_lr_alpha_12_16_2_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_3_1.F,v 1.1 2007-10-29 02:26: + ccsdtq_lr_alpha_13_22_2.F,v 1.1 2007-10-29 02:25:34 + ccsdtq_lr_alpha_3_2_1.F,v 1.1 2007-10-29 02:26:25 jh + offset_ccsdtq_lr_alpha_15_48_9_4_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_12_7.F,v 1.1 2007-10-29 02:25:28 jha + offset_ccsdtq_lr_alpha_15_31_9_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_34_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_1_12.F,v 1.1 2007-10-29 02:26:24 jha + ccsdtq_lr_alpha_15_9_2.F,v 1.1 2007-10-29 02:26:18 j + ccsdtq_lr_alpha_15_52_9_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_49.F,v 1.1 2007-10-29 02:26:10 jh + ccsdtq_lr_alpha_7.F,v 1.1 2007-10-29 02:26:28 jhammo + ccsdtq_lr_alpha_16_18_2.F,v 1.1 2007-10-29 02:26:20 + ccsdtq_lr_alpha_15_48_5_5_3.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_16_15.F,v 1.1 2007-10-29 02:26:19 jh + ccsdtq_lr_alpha_15_28_1.F,v 1.1 2007-10-29 02:25:46 + offset_ccsdtq_lr_alpha_11_1_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_35_2.F,v 1.1 2007-10-29 02:25:55 + offset_ccsdtq_lr_alpha_15_52_12_2_1.F,v 1.1 2007-10- + offset_ccsdtq_lr_alpha_15_48_1_4_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_52_10_3.F,v 1.1 2007-10-29 02:26: + offset_ccsdtq_lr_alpha_13_22_4_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_2_10_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_13_9_4_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_12_11.F,v 1.1 2007-10-29 02:25:24 jh + ccsdtq_lr_alpha_1_6_3.F,v 1.1 2007-10-29 02:26:24 jh + ccsdtq_lr_alpha_15_54_2_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_2_7_2.F,v 1.1 2007-10-29 02:25:48 + offset_ccsdtq_lr_alpha_15_31_2_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_22_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_6_1.F,v 1.1 2007-10-29 02:26:17 j + ccsdtq_lr_alpha_15_19.F,v 1.1 2007-10-29 02:25:43 jh + ccsdtq_lr_alpha_15_52_1_6_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_17_1.F,v 1.1 2007-10-29 02:25:41 + offset_ccsdtq_lr_alpha_15_38_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_52_11_3.F,v 1.1 2007-10-29 02:26: + ccsdtq_lr_alpha_15_4_3_1.F,v 1.1 2007-10-29 02:26:11 + ccsdtq_lr_alpha_10_6.F,v 1.1 2007-10-29 02:25:22 jha + ccsdtq_lr_alpha_9_6_3.F,v 1.1 2007-10-29 02:26:30 jh + offset_ccsdtq_lr_alpha_15_51_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_16_20_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_52_9_2_2.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_52_1_4_3.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_11_2_1.F,v 1.1 2007-10-29 02:25:23 j + offset_ccsdtq_lr_alpha_15_18_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_9_7.F,v 1.1 2007-10-29 02:26:30 jham + ccsdtq_lr_alpha_3_9_1_1.F,v 1.1 2007-10-29 02:26:26 + ccsdtq_lr_alpha_16_20_6.F,v 1.1 2007-10-29 02:26:22 + ccsdtq_lr_alpha_5_1.F,v 1.1 2007-10-29 02:26:27 jham + ccsdtq_lr_alpha_13_21_2_1.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_15_52_12_2_1.F,v 1.1 2007-10-29 02:2 + offset_ccsdtq_lr_alpha_13_14_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_16_15_1_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_23_1.F,v 1.1 2007-10-29 02:25:45 + ccsdtq_lr_alpha_7_1.F,v 1.1 2007-10-29 02:26:28 jham + offset_ccsdtq_lr_alpha_12_12_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_13_12_2.F,v 1.1 2007-10-29 02:25:29 + offset_ccsdtq_lr_alpha_15_46_3_2_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_1_10_1.F,v 1.1 2007-10-29 02:26:23 j + offset_ccsdtq_lr_alpha_15_52_10_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_12_12.F,v 1.1 2007-10-29 02:25:25 jh + ccsdtq_lr_alpha_12_14_1.F,v 1.1 2007-10-29 02:25:25 + ccsdtq_lr_alpha_15_30_3.F,v 1.1 2007-10-29 02:25:49 + ccsdtq_lr_alpha_15_52_1_6_2.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_24_3.F,v 1.1 2007-10-29 02:25:45 + ccsdtq_lr_alpha_14_1_1.F,v 1.1 2007-10-29 02:25:38 j + ccsdtq_lr_alpha_11_2.F,v 1.1 2007-10-29 02:25:23 jha + ccsdtq_lr_alpha_16_19_2_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_15_18_2.F,v 1.1 2007-10-29 02:25:42 + ccsdtq_lr_alpha_15_46_3_2.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_48_1_4_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_15_39_5_1_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_13_18_3_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_43_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_12.F,v 1.1 2007-10-29 02:25:24 jhamm + offset_ccsdtq_lr_alpha_15_52_5_4_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_52_1_6.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_48_6_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_39_3.F,v 1.1 2007-10-29 02:25:59 + ccsdtq_lr_alpha_15_48_5_5.F,v 1.1 2007-10-29 02:26:0 + offset_ccsdtq_lr_alpha_12_10_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_13_19_2_1.F,v 1.1 2007-10-29 02:25:3 + offset_ccsdtq_lr_alpha_15_7_5_1.F,v 1.1 2007-10-29 0 + offset_ccsdtq_lr_alpha_15_46_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_45_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_51_1_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_13_18_4_2.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_15_39_5.F,v 1.1 2007-10-29 02:26:00 + ccsdtq_lr_alpha_15_52_9_3.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_31_3.F,v 1.1 2007-10-29 02:25:51 + ccsdtq_lr_alpha_15_4_1.F,v 1.1 2007-10-29 02:26:10 j + offset_ccsdtq_lr_alpha_13_17_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_3_1_1.F,v 1.1 2007-10-29 02:26:25 jh + ccsdtq_lr_alpha_15_48_1_3.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_16_20_2.F,v 1.1 2007-10-29 02:26:21 + ccsdtq_lr_alpha_3_5_2.F,v 1.1 2007-10-29 02:26:26 jh + ccsdtq_lr_alpha_16_18_3.F,v 1.1 2007-10-29 02:26:20 + ccsdtq_lr_alpha_15_51_3_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_16_8_3.F,v 1.1 2007-10-29 02:26:23 j + ccsdtq_lr_alpha_15_8_3.F,v 1.1 2007-10-29 02:26:18 j + ccsdtq_lr_alpha_3_5_1.F,v 1.1 2007-10-29 02:26:26 jh + ccsdtq_lr_alpha_15_46_1_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_52_10_2.F,v 1.1 2007-10-29 02:26: + ccsdtq_lr_alpha_15_31_10_4.F,v 1.1 2007-10-29 02:25: + offset_ccsdtq_lr_alpha_15_36_11_1_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_15_54_3_1.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_15_36_10_1_1.F,v 1.1 2007-10- + offset_ccsdtq_lr_alpha_16_14_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_1_10_3.F,v 1.1 2007-10-29 02:26:23 j + offset_ccsdtq_lr_alpha_15_31_5_5_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_39_5_1_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_12_10_3_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_15_2_11.F,v 1.1 2007-10-29 02:25:47 + offset_ccsdtq_lr_alpha_15_31_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_5_9_1.F,v 1.1 2007-10-29 02:26:28 jh + ccsdtq_lr_alpha_13_1_5_1.F,v 1.1 2007-10-29 02:25:32 + offset_ccsdtq_lr_alpha_15_48_10_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_52_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_7_7_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_13_22_1_1.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_16_19_1_1.F,v 1.1 2007-10-29 02:26:2 + offset_ccsdtq_lr_alpha_16_2_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_52_9_4_3.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_48_1.F,v 1.1 2007-10-29 02:26:06 + ccsdtq_lr_alpha_15_48_9_4_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_5_1.F,v 1.1 2007-10-29 02:26:16 j + ccsdtq_lr_alpha_15_52_9_2_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_39_5_2.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_30_3_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_15_46.F,v 1.1 2007-10-29 02:26:04 jh + ccsdtq_lr_alpha_2_4.F,v 1.1 2007-10-29 02:26:25 jham + ccsdtq_lr_alpha_15_36_2_1.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_16_20_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_9_4_1.F,v 1.1 2007-10-29 02:26:29 jh + ccsdtq_lr_alpha_12_10_3.F,v 1.1 2007-10-29 02:25:24 + offset_ccsdtq_lr_alpha_15_37_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_13_17_4_1.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_16_13_2.F,v 1.1 2007-10-29 02:26:19 + ccsdtq_lr_alpha_15_4_2_2.F,v 1.1 2007-10-29 02:26:11 + ccsdtq_lr_alpha_15_20_4.F,v 1.1 2007-10-29 02:25:44 + offset_ccsdtq_lr_alpha_15_46_4_1_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_15_31_9_2_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_12_8_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_13_23_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_5_6_1.F,v 1.1 2007-10-29 02:26:27 jh + ccsdtq_lr_alpha_16_3_1.F,v 1.1 2007-10-29 02:26:22 j + offset_ccsdtq_lr_alpha_9_5_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_13_23.F,v 1.1 2007-10-29 02:25:34 jh + ccsdtq_lr_alpha_15_4_5_1.F,v 1.1 2007-10-29 02:26:11 + offset_ccsdtq_lr_alpha_15_38_3_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_39_3_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_36_11_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_52_10.F,v 1.1 2007-10-29 02:26:12 + ccsdtq_lr_alpha_15_36_5_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_31_9_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_16_2.F,v 1.1 2007-10-29 02:25:41 + ccsdtq_lr_alpha_16_18_4_2.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_1_10_2.F,v 1.1 2007-10-29 02:26:23 j + ccsdtq_lr_alpha_16_15_4.F,v 1.1 2007-10-29 02:26:19 + ccsdtq_lr_alpha_15_52_1_4.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_6_1.F,v 1.1 2007-10-29 02:27: + ccsdtq_lr_alpha_15_52_5_5_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_13_9_4_1.F,v 1.1 2007-10-29 02:25:37 + offset_ccsdtq_lr_alpha_13_2_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_36_11_2_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_3.F,v 1.1 2007-10-29 02:26:25 jhammo + ccsdtq_lr_alpha_15_49_1_2.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_5_3.F,v 1.1 2007-10-29 02:26:17 j + ccsdtq_lr_alpha_15_31_5_4.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_15_46_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_2_10_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_15_48_6.F,v 1.1 2007-10-29 02:26:09 + ccsdtq_lr_alpha_13_18_1.F,v 1.1 2007-10-29 02:25:30 + ccsdtq_lr_alpha_1_8.F,v 1.1 2007-10-29 02:26:24 jham + ccsdtq_lr_alpha_12_18.F,v 1.1 2007-10-29 02:25:26 jh + offset_ccsdtq_lr_alpha_15_20_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_13_5.F,v 1.1 2007-10-29 02:25:35 jha + ccsdtq_lr_alpha_15_33_1.F,v 1.1 2007-10-29 02:25:54 + offset_ccsdtq_lr_alpha_15_52_5_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_12_15_1_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_15_18_6_2.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_15_30_1.F,v 1.1 2007-10-29 02:25:48 + ccsdtq_lr_alpha_15_46_1.F,v 1.1 2007-10-29 02:26:04 + ccsdtq_lr_alpha_15_13.F,v 1.1 2007-10-29 02:25:40 jh + ccsdtq_lr_alpha_13_18.F,v 1.1 2007-10-29 02:25:30 jh + ccsdtq_lr_alpha_15_5_4_1.F,v 1.1 2007-10-29 02:26:17 + ccsdtq_lr_alpha_12_5_1.F,v 1.1 2007-10-29 02:25:27 j + ccsdtq_lr_alpha_15_32_2_2.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_13_17_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_20.F,v 1.1 2007-10-29 02:25:44 jh + offset_ccsdtq_lr_alpha_12_18_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_16_1_2.F,v 1.1 2007-10-29 02:26:21 j + offset_ccsdtq_lr_alpha_16_15_6_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_3_3_4.F,v 1.1 2007-10-29 02:26:25 jh + ccsdtq_lr_alpha_15_10.F,v 1.1 2007-10-29 02:25:39 jh + ccsdtq_lr_alpha_16_20_3.F,v 1.1 2007-10-29 02:26:21 + ccsdtq_lr_alpha_15_48_1_2.F,v 1.1 2007-10-29 02:26:0 + offset_ccsdtq_lr_alpha_15_34_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_48_5.F,v 1.1 2007-10-29 02:26:08 + offset_ccsdtq_lr_alpha_15_44_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_55_1_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_18_9.F,v 1.1 2007-10-29 02:25:43 + ccsdtq_lr_alpha_15_52_12.F,v 1.1 2007-10-29 02:26:13 + ccsdtq_lr_alpha_15_16.F,v 1.1 2007-10-29 02:25:41 jh + offset_ccsdtq_lr_alpha_16_16_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_4_1.F,v 1.1 2007-10-29 02:27: + ccsdtq_lr_alpha_15_33_2_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_31_5_7_1.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_15_36_9_1.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_13_4_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_9_6_2.F,v 1.1 2007-10-29 02:26:30 jh + ccsdtq_lr_alpha_15_36_9_2.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_13_22_1.F,v 1.1 2007-10-29 02:25:34 + ccsdtq_lr_alpha_16_8_3_1.F,v 1.1 2007-10-29 02:26:23 + ccsdtq_lr_alpha_15_42_4_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_16_20_5_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_16_12_1.F,v 1.1 2007-10-29 02:26:19 + ccsdtq_lr_alpha_15_27_2.F,v 1.1 2007-10-29 02:25:46 + ccsdtq_lr_alpha_15_20_4_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_15_48_3.F,v 1.1 2007-10-29 02:26:08 + offset_ccsdtq_lr_alpha_13_1_5_1.F,v 1.1 2007-10-29 0 + offset_ccsdtq_lr_alpha_15_52_9_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_24_4.F,v 1.1 2007-10-29 02:25:46 + ccsdtq_lr_alpha_12_15_6.F,v 1.1 2007-10-29 02:25:25 + ccsdtq_lr_alpha_13_20_2_1.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_3_3_2.F,v 1.1 2007-10-29 02:26:25 jh + offset_ccsdtq_lr_alpha_16_3_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_15_18_7_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_10_4_1.F,v 1.1 2007-10-29 02:25:22 j + offset_ccsdtq_lr_alpha_15_48_10_1_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_12_3_3_1.F,v 1.1 2007-10-29 02:25:27 + ccsdtq_lr_alpha_15_52_11_1_1.F,v 1.1 2007-10-29 02:2 + offset_ccsdtq_lr_alpha_15_18_4_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_4_3_1.F,v 1.1 2007-10-29 0 + offset_ccsdtq_lr_alpha_5_7_1.F,v 1.1 2007-10-29 02:2 + offset_ccsdtq_lr_alpha_15_24_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_46_3_2_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_44_3.F,v 1.1 2007-10-29 02:26:03 + offset_ccsdtq_lr_alpha_15_48_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_10_5_2.F,v 1.1 2007-10-29 02:25:22 j + ccsdtq_lr_alpha_17.F,v 1.1 2007-10-29 02:26:23 jhamm + ccsdtq_lr_alpha_15_54_4_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_50_2_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_54_3_1_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_12_15_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_13_13_1.F,v 1.1 2007-10-29 02:25:29 + ccsdtq_lr_alpha_16_17_1.F,v 1.1 2007-10-29 02:26:20 + offset_ccsdtq_lr_alpha_15_2_6_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_15_48_5_3.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_5_4_2.F,v 1.1 2007-10-29 02:26:17 + offset_ccsdtq_lr_alpha_13_8_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_15_18_6_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_7_2.F,v 1.1 2007-10-29 02:26:17 j + offset_ccsdtq_lr_alpha_15_46_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_14_1.F,v 1.1 2007-10-29 02:25:40 + offset_ccsdtq_lr_alpha_15_53_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_14_3_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_12_15_4_1.F,v 1.1 2007-10-29 02:25:2 + offset_ccsdtq_lr_alpha_1_7_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_8_1.F,v 1.1 2007-10-29 02:26:18 j + ccsdtq_lr_alpha_15_18_1.F,v 1.1 2007-10-29 02:25:41 + ccsdtq_lr_alpha_13_21_4.F,v 1.1 2007-10-29 02:25:34 + offset_ccsdtq_lr_alpha_15_5_7_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_16_20_5.F,v 1.1 2007-10-29 02:26:22 + offset_ccsdtq_lr_alpha_15_39_3_1_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_31_10_1.F,v 1.1 2007-10-29 02:25: + ccsdtq_lr_alpha_13_23_1.F,v 1.1 2007-10-29 02:25:34 + ccsdtq_lr_alpha_15_52_1_7_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_12_3_2.F,v 1.1 2007-10-29 02:25:27 j + ccsdtq_lr_alpha_15_52_5_2.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_45.F,v 1.1 2007-10-29 02:26:03 jh + ccsdtq_lr_alpha_15_52_12_3.F,v 1.1 2007-10-29 02:26: + ccsdtq_lr_alpha_13_15.F,v 1.1 2007-10-29 02:25:29 jh + ccsdtq_lr_alpha_16_20_2_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_5_3.F,v 1.1 2007-10-29 02:26:27 jham + offset_ccsdtq_lr_alpha_12_15_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_11_1.F,v 1.1 2007-10-29 02:25:23 jha + offset_ccsdtq_lr_alpha_13_9_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_5_1.F,v 1.1 2007-10-29 02:27: + ccsdtq_lr_alpha_15_48_4.F,v 1.1 2007-10-29 02:26:08 + offset_ccsdtq_lr_alpha_15_20_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_12_1_1.F,v 1.1 2007-10-29 02:25:26 j + ccsdtq_lr_alpha_15_39.F,v 1.1 2007-10-29 02:25:59 jh + ccsdtq_lr_alpha_15_9_1.F,v 1.1 2007-10-29 02:26:18 j + ccsdtq_lr_alpha_15_7.F,v 1.1 2007-10-29 02:26:17 jha + ccsdtq_lr_alpha_15_52_11_4.F,v 1.1 2007-10-29 02:26: + ccsdtq_lr_alpha_9.F,v 1.1 2007-10-29 02:26:29 jhammo + ccsdtq_lr_alpha_13_9_6.F,v 1.1 2007-10-29 02:25:37 j + 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ccsdtq_lr_alpha_15_41.F,v 1.1 2007-10-29 02:26:00 jh + ccsdtq_lr_alpha_15_32_1_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_9_6.F,v 1.1 2007-10-29 02:26:30 jham + ccsdtq_lr_alpha_16_14_1.F,v 1.1 2007-10-29 02:26:19 + ccsdtq_lr_alpha_12_10_2.F,v 1.1 2007-10-29 02:25:24 + ccsdtq_lr_alpha_15_52_11.F,v 1.1 2007-10-29 02:26:12 + ccsdtq_lr_alpha_15_2_5.F,v 1.1 2007-10-29 02:25:48 j + ccsdtq_lr_alpha_15_50_1.F,v 1.1 2007-10-29 02:26:11 + ccsdtq_lr_alpha_13_17_1.F,v 1.1 2007-10-29 02:25:29 + offset_ccsdtq_lr_alpha_12_15_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_52_2.F,v 1.1 2007-10-29 02:26:14 + offset_ccsdtq_lr_alpha_15_42_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_36_9_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_38.F,v 1.1 2007-10-29 02:25:58 jh + ccsdtq_lr_alpha_3_1.F,v 1.1 2007-10-29 02:26:25 jham + ccsdtq_lr_alpha_16_17.F,v 1.1 2007-10-29 02:26:20 jh + offset_ccsdtq_lr_alpha_15_51_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_11_6_1.F,v 1.1 2007-10-29 02:25:24 j + ccsdtq_lr_alpha_15_38_3.F,v 1.1 2007-10-29 02:25:58 + ccsdtq_lr_alpha_13_1_4_1.F,v 1.1 2007-10-29 02:25:32 + ccsdtq_lr_alpha_15_45_4.F,v 1.1 2007-10-29 02:26:04 + ccsdtq_lr_alpha_15_35_1.F,v 1.1 2007-10-29 02:25:55 + ccsdtq_lr_alpha_12_13_1.F,v 1.1 2007-10-29 02:25:25 + offset_ccsdtq_lr_alpha_11_2_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_12_17_2_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_15_13_2.F,v 1.1 2007-10-29 02:25:40 + offset_ccsdtq_lr_alpha_3_1_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_38_4_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_12_10_6.F,v 1.1 2007-10-29 02:25:24 + offset_ccsdtq_lr_alpha_15_35_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_29_1.F,v 1.1 2007-10-29 02:25:46 + offset_ccsdtq_lr_alpha_12_3_2_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_15_31_5_4_1.F,v 1.1 2007-10-29 02:25 + offset_ccsdtq_lr_alpha_12_6_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_9_5_1.F,v 1.1 2007-10-29 02:26:30 jh + ccsdtq_lr_alpha_13_18_1_1.F,v 1.1 2007-10-29 02:25:3 + offset_ccsdtq_lr_alpha_15_51_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_31_5_6_3.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_15_38_4.F,v 1.1 2007-10-29 02:25:58 + ccsdtq_lr_alpha_15_37_2_1.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_13_15_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_12_9.F,v 1.1 2007-10-29 02:25:28 jha + offset_ccsdtq_lr_alpha_13_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_13_19_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_3_3_3.F,v 1.1 2007-10-29 02:26:25 jh + offset_ccsdtq_lr_alpha_12_7_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_13_22_2_1.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_16_5_2.F,v 1.1 2007-10-29 02:26:22 j + ccsdtq_lr_alpha_15_49_2_2.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_2_2_2.F,v 1.1 2007-10-29 02:25:47 + ccsdtq_lr_alpha_5_9.F,v 1.1 2007-10-29 02:26:28 jham + ccsdtq_lr_alpha_15_34_1_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_2_2.F,v 1.1 2007-10-29 02:26:25 jham + ccsdtq_lr_alpha_16_15_5.F,v 1.1 2007-10-29 02:26:19 + 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1.3 2008-07-17 21:48:08 marat + lr_ccsd_tq.F,v 1.3 2008-07-17 21:48:08 marat + lr_ccsd_tq.F,v 1.3 2008-07-17 21:48:08 marat + lr_ccsd_tq.F,v 1.3 2008-07-17 21:48:08 marat + lr_ccsd_tq.F,v 1.3 2008-07-17 21:48:08 marat + lr_ccsd_tq.F,v 1.3 2008-07-17 21:48:08 marat + lr_ccsd_tq.F,v 1.3 2008-07-17 21:48:08 marat + lr_ccsd_tq.F,v 1.3 2008-07-17 21:48:08 marat + lr_ccsd_tq.F,v 1.3 2008-07-17 21:48:08 marat + ccsd2_q.F,v 1.3 2008-07-17 21:48:07 marat + lambda_ccsd_t_left.F,v 1.1 2008-06-03 21:30:00 jhamm + lambda_ccsd_t_left.F,v 1.1 2008-06-03 21:30:00 jhamm + lambda_ccsd_t_left.F,v 1.1 2008-06-03 21:30:00 jhamm + lambda_ccsd_t_left.F,v 1.1 2008-06-03 21:30:00 jhamm + lambda_ccsd_t_left.F,v 1.1 2008-06-03 21:30:00 jhamm + m2_dot_m1t1.F,v 1.1 2008-09-30 19:17:33 jhammond + m2_dot_m1t1.F,v 1.1 2008-09-30 19:17:33 jhammond + m2_dot_m1t1.F,v 1.1 2008-09-30 19:17:33 jhammond + m2_dot_m1t1.F,v 1.1 2008-09-30 19:17:33 jhammond + ccsdt2_q.F,v 1.3 2008-07-17 21:48:07 marat + cr_qcisd_t.F,v 1.1 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kowalski + cisd_c2.F,v 1.3 2005-12-16 22:07:46 kowalski + cisd_c2.F,v 1.3 2005-12-16 22:07:46 kowalski + cisd_c2.F,v 1.3 2005-12-16 22:07:46 kowalski + cisd_c2.F,v 1.3 2005-12-16 22:07:46 kowalski + cisd_c2.F,v 1.3 2005-12-16 22:07:46 kowalski + cisd_e.F,v 1.3 2005-12-16 22:07:46 kowalski + cisd_e.F,v 1.3 2005-12-16 22:07:46 kowalski + cisd_e.F,v 1.3 2005-12-16 22:07:46 kowalski + tce_x3_offset.F,v 1.4 2008-10-05 23:07:11 jhammond + tce_ccsdt_driver.F,v 1.4 2008-02-16 02:42:53 jhammon + tce_aod1.F,v 1.3 2008-01-14 15:20:33 jhammond + tce_x3_offset_new.F,v 1.1 2008-01-29 18:26:14 jhammo + tce_create_t4.F,v 1.3 2008-02-16 02:42:54 jhammond + tce_create_x1.F,v 1.3 2008-02-16 02:42:54 jhammond + c2excit2.F,v 1.3 2008-10-15 22:28:20 kowalski + c2excit2.F,v 1.3 2008-10-15 22:28:20 kowalski + c2excit2.F,v 1.3 2008-10-15 22:28:20 kowalski + c2excit2.F,v 1.3 2008-10-15 22:28:20 kowalski + c2excit2.F,v 1.3 2008-10-15 22:28:20 kowalski + c2excit2.F,v 1.3 2008-10-15 22:28:20 kowalski + cr_eomccsd_t_n2_6.F,v 1.1 2005-12-16 21:54:47 kowals + offset_cr_eomccsd_t_n2_1_1_2_1.F,v 1.1 2005-12-16 21 + offset_cr_eomccsd_t_n2_6_3_1.F,v 1.1 2005-12-16 21:5 + offset_cr_eomccsd_t_n2_5_5_1.F,v 1.1 2005-12-16 21:5 + cr_eomccsd_t_n2_1_7_1.F,v 1.2 2008-07-17 21:48:13 ma + cr_eomccsd_t_n2_2.F,v 1.1 2005-12-16 21:54:45 kowals + cr_eomccsd_t_n2_2_1_1.F,v 1.2 2008-07-17 21:48:13 ma + offset_cr_eomccsd_t_n2_1_5_1.F,v 1.1 2005-12-16 21:5 + cr_eomccsd_t_n2_5_6.F,v 1.2 2008-07-17 21:48:15 mara + cr_eomccsd_t_n2_5_3_1.F,v 1.2 2008-07-17 21:48:15 ma + cr_eomccsd_t_n2_5_5_2.F,v 1.2 2008-07-17 21:48:15 ma + cr_eomccsd_t_n2_3_4.F,v 1.2 2008-07-17 21:48:14 mara + cr_eomccsd_t_n2_1_1_2_2.F,v 1.2 2008-07-17 21:48:12 + cr_eomccsd_t_n2_1_3_3.F,v 1.2 2008-07-17 21:48:12 ma + cr_eomccsd_t_n2_1_1_3.F,v 1.2 2008-07-17 21:48:12 ma + cr_eomccsd_t_n2_6_4.F,v 1.2 2008-07-17 21:48:15 mara + offset_cr_eomccsd_t_n2_5_3_1.F,v 1.1 2005-12-16 21:5 + cr_eomccsd_t_n2_1_6.F,v 1.2 2008-07-17 21:48:13 mara + cr_eomccsd_t_n2_1_1_1.F,v 1.2 2008-07-17 21:48:12 ma + offset_cr_eomccsd_t_n2_3_2_1.F,v 1.1 2005-12-16 21:5 + cr_eomccsd_t_n2_3_3_1.F,v 1.2 2008-07-17 21:48:13 ma + cr_eomccsd_t_n2_1_8_2.F,v 1.2 2008-07-17 21:48:13 ma + cr_eomccsd_t_n2_1_1.F,v 1.2 2008-07-17 21:48:12 mara + cr_eomccsd_t_n2_4_1_3_1.F,v 1.2 2008-07-17 21:48:14 + cr_eomccsd_t.F,v 1.4 2008/07/17 21:48:12 marat + cr_eomccsd_t_n2_1_1_2_1.F,v 1.2 2008-07-17 21:48:12 + cr_eomccsd_t_n2_5_2_2_1.F,v 1.2 2008-07-17 21:48:14 + cr_eomccsd_t_n2_5_3_2.F,v 1.2 2008-07-17 21:48:15 ma + cr_eomccsd_t_n2.F,v 1.1 2005-12-16 21:54:44 kowalski + offset_cr_eomccsd_t_n2_2_1.F,v 1.1 2005-12-16 21:54: + c2_c2.F,v 1.2 2008-07-17 21:48:12 marat + c2_c2.F,v 1.2 2008-07-17 21:48:12 marat + c2_c2.F,v 1.2 2008-07-17 21:48:12 marat + c2_c2.F,v 1.2 2008-07-17 21:48:12 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + creomccsd_t_n2_mem.F,v 1.2 2008/07/17 21:48:16 marat + cr_eomccsd_t_n2_1_5.F,v 1.2 2008-07-17 21:48:13 mara + cr_eomccsd_t_n2_5_3.F,v 1.2 2008-07-17 21:48:15 mara + cr_eomccsd_t_n2_6_1.F,v 1.2 2008-07-17 21:48:15 mara + offset_cr_eomccsd_t_n2_1_1_1.F,v 1.1 2005-12-16 21:5 + cr_eomccsd_t_n2_4_1_3.F,v 1.2 2008-07-17 21:48:14 ma + 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ccsdtq_lambda2_29_2_1.F,v 1.3 2005-12-16 22:42:36 ko + OFFSET_ccsdtq_lambda2_6_1.F,v 1.3 2005-12-16 22:42:2 + ccsdtq_lambda2_13_2_2_2_1.F,v 1.3 2005-12-16 22:42:3 + ccsdtq_lambda1_20_16_1.F,v 1.3 2005-12-16 22:42:25 k + OFFSET_ccsdtq_lambda2_13_10_1.F,v 1.3 2005-12-16 22: + OFFSET_ccsdtq_lambda1_14_11_1.F,v 1.3 2005-12-16 22: + OFFSET_ccsdtq_lambda3_8_4_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda1_14_11_1.F,v 1.3 2005-12-16 22:42:22 k + ccsdtq_lambda2_5_4.F,v 1.3 2005-12-16 22:42:37 kowal + ccsdtq_lambda1_20_19_1_1.F,v 1.3 2005-12-16 22:42:25 + ccsdtq_lambda2_20_6_1_1.F,v 1.3 2005-12-16 22:42:35 + ccsdtq_lambda2_13_5.F,v 1.3 2005-12-16 22:42:33 kowa + OFFSET_ccsdtq_lambda2_13_2_2_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda1_23_4_1_1_2.F,v 1.3 2005-12-16 22:42:2 + ccsdtq_lambda2_12_3_2.F,v 1.3 2005-12-16 22:42:32 ko + ccsdtq_lambda2_11_3.F,v 1.3 2005-12-16 22:42:31 kowa + ccsdtq_lambda2_21_1.F,v 1.3 2005-12-16 22:42:35 kowa + ccsdtq_lambda2_23_4_2.F,v 1.3 2005-12-16 22:42:35 ko + OFFSET_ccsdtq_lambda1_14_10_1.F,v 1.3 2005-12-16 22: + ccsdtq_lambda1_5_6.F,v 1.3 2005-12-16 22:42:29 kowal + OFFSET_ccsdtq_lambda1_20_21_1.F,v 1.3 2005-12-16 22: + OFFSET_ccsdtq_lambda1_20_16_1.F,v 1.3 2005-12-16 22: + OFFSET_ccsdtq_lambda1_20_3_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda3_18.F,v 1.3 2005-12-16 22:42:39 kowals + ccsdtq_lambda1_8_13_1.F,v 1.3 2005-12-16 22:42:29 ko + ccsdtq_lambda3_7.F,v 1.3 2005-12-16 22:42:40 kowalsk + ccsdtq_lambda2_5_2.F,v 1.3 2005-12-16 22:42:37 kowal + OFFSET_ccsdtq_lambda1_18_7_1_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda1_8_2.F,v 1.3 2005-12-16 22:42:30 kowal + OFFSET_ccsdtq_lambda1_8_6_2_1.F,v 1.3 2005-12-16 22: + ccsdtq_lambda2_2.F,v 1.3 2005-12-16 22:42:34 kowalsk + OFFSET_ccsdtq_lambda2_5_2_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda3_11_7.F,v 1.3 2005-12-16 22:42:39 kowa + OFFSET_ccsdtq_lambda1_14_12_1.F,v 1.3 2005-12-16 22: + OFFSET_ccsdtq_lambda3_12_3_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_9_6_3.F,v 1.3 2005-12-16 22:42:31 kow + ccsdtq_lambda1_14_8_1.F,v 1.3 2005-12-16 22:42:23 ko + ccsdtq_lambda1_14_10_1.F,v 1.3 2005-12-16 22:42:22 k + ccsdtq_lambda1_15_6_1_1.F,v 1.3 2005-12-16 22:42:23 + ccsdtq_lambda1_5_6_2.F,v 1.3 2005-12-16 22:42:29 kow + OFFSET_ccsdtq_lambda1_5_6_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda1_8_2_1.F,v 1.3 2005-12-16 22:42:30 kow + ccsdtq_lambda1_14_10_1_1.F,v 1.3 2005-12-16 22:42:22 + ccsdtq_lambda1_16_5_2_2.F,v 1.3 2005-12-16 22:42:23 + ccsdtq_lambda2_23_2.F,v 1.3 2005-12-16 22:42:35 kowa + OFFSET_ccsdtq_lambda3_10_5_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda3_19_3_1.F,v 1.3 2005-12-16 22:42:39 ko + ccsdtq_lambda2_12_2.F,v 1.3 2005-12-16 22:42:32 kowa + OFFSET_ccsdtq_lambda1_14_4_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_26_5_1.F,v 1.3 2005-12-16 22:42:36 ko + OFFSET_ccsdtq_lambda3_11_2_2_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda1_16_6.F,v 1.3 2005-12-16 22:42:23 kowa + ccsdtq_lambda2_13_7.F,v 1.3 2005-12-16 22:42:34 kowa + OFFSET_ccsdtq_lambda1_15_6_1_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda1_6_2_2_1.F,v 1.3 2005-12-16 22:42:29 k + ccsdtq_lambda1_20_2_5_1.F,v 1.3 2005-12-16 22:42:26 + OFFSET_ccsdtq_lambda1_18_1_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda3_4.F,v 1.3 2005-12-16 22:42:40 kowalsk + ccsdtq_lambda1_22_1_2.F,v 1.3 2005-12-16 22:42:28 ko + ccsdtq_lambda1_20_12_1.F,v 1.3 2005-12-16 22:42:24 k + ccsdtq_lambda2_31_1_1.F,v 1.3 2005-12-16 22:42:37 ko + ccsdtq_lambda2_13_4_1.F,v 1.3 2005-12-16 22:42:33 ko + ccsdtq_lambda1_21.F,v 1.3 2005-12-16 22:42:26 kowals + ccsdtq_lambda2_30_2.F,v 1.3 2005-12-16 22:42:37 kowa + OFFSET_ccsdtq_lambda3_12_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda1_8_2_2_3.F,v 1.3 2005-12-16 22:42:30 k + OFFSET_ccsdtq_lambda1_20_3_2_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda1_6_3_1.F,v 1.3 2005-12-16 22:42:29 kow + ccsdtq_lambda2_25.F,v 1.3 2005-12-16 22:42:36 kowals + ccsdtq_lambda2_11_1.F,v 1.3 2005-12-16 22:42:31 kowa + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_lambda1_15_6_1.F,v 1.3 2005-12-16 22:42:23 ko + ccsdtq_lambda2_9.F,v 1.3 2005-12-16 22:42:38 kowalsk + ccsdtq_lambda3_26.F,v 1.3 2005-12-16 22:42:40 kowals + ccsdtq_lambda1_18_1_4.F,v 1.3 2005-12-16 22:42:24 ko + ccsdtq_lambda3_12_6_1.F,v 1.3 2005-12-16 22:42:39 ko + ccsdtq_lambda1_6_6.F,v 1.3 2005-12-16 22:42:29 kowal + ccsdtq_lambda2_26_4_2_1.F,v 1.3 2005-12-16 22:42:36 + ccsdtq_lambda1_14_4_5_1.F,v 1.3 2005-12-16 22:42:23 + OFFSET_ccsdtq_lambda3_16_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda3_21.F,v 1.3 2005-12-16 22:42:39 kowals + ccsdtq_lambda1_16_4_1.F,v 1.3 2005-12-16 22:42:23 ko + ccsdtq_lambda2_28.F,v 1.3 2005-12-16 22:42:36 kowals + ccsdtq_lambda2_18.F,v 1.3 2005-12-16 22:42:34 kowals + OFFSET_ccsdtq_lambda1_9_6_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda3_8_4.F,v 1.3 2005-12-16 22:42:41 kowal + ccsdtq_lambda2_10_5_2.F,v 1.3 2005-12-16 22:42:31 ko + OFFSET_ccsdtq_lambda2_20_5_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda2_20_6_1_1.F,v 1.3 2005-12-16 22 + OFFSET_ccsdtq_lambda2_13_2_2_2_1.F,v 1.3 2005-12-16 + ccsdtq_lambda2_6_4.F,v 1.3 2005-12-16 22:42:38 kowal + OFFSET_ccsdtq_lambda3_11_4_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_6.F,v 1.3 2005-12-16 22:42:37 kowalsk + OFFSET_ccsdtq_lambda1_21_3_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_7.F,v 1.3 2005-12-16 22:42:38 kowalsk + ccsdtq_lambda2_13_5_2_1.F,v 1.3 2005-12-16 22:42:33 + OFFSET_ccsdtq_lambda2_12_7_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_14_12.F,v 1.3 2005-12-16 22:42:22 kow + ccsdtq_lambda3_20.F,v 1.3 2005-12-16 22:42:39 kowals + ccsdtq_lambda2_12_6_1.F,v 1.3 2005-12-16 22:42:32 ko + ccsdtq_lambda1_23_1_1_1.F,v 1.3 2005-12-16 22:42:28 + ccsdtq_lambda1_23_3.F,v 1.3 2005-12-16 22:42:28 kowa + ccsdtq_lambda3_11_2_1.F,v 1.3 2005-12-16 22:42:38 ko + ccsdtq_lambda1_14_4_5_1_1.F,v 1.3 2005-12-16 22:42:2 + ccsdtq_lambda3_10_3_3.F,v 1.3 2005-12-16 22:42:38 ko + ccsdtq_lambda3_7_3.F,v 1.3 2005-12-16 22:42:40 kowal + ccsdtq_lambda1_20_1_2_2_2.F,v 1.3 2005-12-16 22:42:2 + OFFSET_ccsdtq_lambda1_22_2_1_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda1_9_6_1.F,v 1.3 2005-12-16 22:42:31 kow + ccsdtq_lambda3_5_2_2.F,v 1.3 2005-12-16 22:42:40 kow + OFFSET_ccsdtq_lambda1_18_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda1_20_6_4.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda1_20_2_1.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda1_8_9_1.F,v 1.3 2005-12-16 22:42:30 kow + OFFSET_ccsdtq_lambda1_14_5_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda2_13_5_2_1.F,v 1.3 2005-12-16 22 + OFFSET_ccsdtq_lambda3_11_5_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda1_14_10_1_1.F,v 1.3 2005-12-16 2 + ccsdtq_lambda1_20_14.F,v 1.3 2005-12-16 22:42:24 kow + ccsdtq_lambda1_8_6_3.F,v 1.3 2005-12-16 22:42:30 kow + ccsdtq_lambda3_26_1.F,v 1.3 2005-12-16 22:42:40 kowa + ccsdtq_lambda1_14_4_4_3.F,v 1.3 2005-12-16 22:42:22 + ccsdtq_lambda1_21_6_1_4_2.F,v 1.3 2005-12-16 22:42:2 + OFFSET_ccsdtq_lambda2_23_1_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_20_6_1.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda2_23_3_1.F,v 1.3 2005-12-16 22:42:35 ko + ccsdtq_lambda1_19_2.F,v 1.3 2005-12-16 22:42:24 kowa + ccsdtq_lambda3_13_1.F,v 1.3 2005-12-16 22:42:39 kowa + ccsdtq_lambda1_21_8_1_1.F,v 1.3 2005-12-16 22:42:27 + ccsdtq_lambda2_13_2.F,v 1.3 2005-12-16 22:42:33 kowa + OFFSET_ccsdtq_lambda1_10_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda3_10_7.F,v 1.3 2005-12-16 22:42:38 kowa + ccsdtq_lambda1_14_4_5_1_2.F,v 1.3 2005-12-16 22:42:2 + OFFSET_ccsdtq_lambda1_2_1.F,v 1.3 2005-12-16 22:42:1 + ccsdtq_lambda2_20_5_2.F,v 1.3 2005-12-16 22:42:35 ko + ccsdtq_lambda2_10_2_2_2.F,v 1.3 2005-12-16 22:42:31 + ccsdtq_lambda1_14_4_1.F,v 1.3 2005-12-16 22:42:22 ko + ccsdtq_lambda2_23_6.F,v 1.3 2005-12-16 22:42:35 kowa + ccsdtq_lambda2_24_1_1.F,v 1.3 2005-12-16 22:42:35 ko + ccsdtq_lambda1_20_11_3.F,v 1.3 2005-12-16 22:42:24 k + ccsdtq_lambda2_26.F,v 1.3 2005-12-16 22:42:36 kowals + OFFSET_ccsdtq_lambda3_11_2_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_8_14_3.F,v 1.3 2005-12-16 22:42:29 ko + ccsdtq_lambda2_13_7_3.F,v 1.3 2005-12-16 22:42:34 ko + OFFSET_ccsdtq_lambda2_27_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda1_18_2_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda1_17_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda2_29_2_1_3.F,v 1.3 2005-12-16 22:42:36 + OFFSET_ccsdtq_lambda2_13_4_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_23_1_3_1.F,v 1.3 2005-12-16 22:42:35 + ccsdtq_lambda2_13_6_1.F,v 1.3 2005-12-16 22:42:33 ko + ccsdtq_lambda2_23_3_2.F,v 1.3 2005-12-16 22:42:35 ko + ccsdtq_lambda3_10_2_3.F,v 1.3 2005-12-16 22:42:38 ko + ccsdtq_lambda2_13_10_2.F,v 1.3 2005-12-16 22:42:33 k + OFFSET_ccsdtq_lambda2_11_2_2_1.F,v 1.3 2005-12-16 22 + OFFSET_ccsdtq_lambda3_14_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda2_21_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda2_23_3_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_23_7.F,v 1.3 2005-12-16 22:42:35 kowa + OFFSET_ccsdtq_lambda1_20_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda2_5_1.F,v 1.3 2005-12-16 22:42:2 + OFFSET_ccsdtq_lambda3_25_1_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_8_2_5_1.F,v 1.3 2005-12-16 22:42:30 k + OFFSET_ccsdtq_lambda1_22_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda1_14_13_1.F,v 1.3 2005-12-16 22:42:22 k + ccsdtq_lambda1_8_13_3.F,v 1.3 2005-12-16 22:42:29 ko + ccsdtq_lambda2_23_1_3_2.F,v 1.3 2005-12-16 22:42:35 + OFFSET_ccsdtq_lambda2_23_7_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_11_5_1.F,v 1.3 2005-12-16 22:42:32 ko + ccsdtq_lambda1_20_6_3.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda3_26_2_1.F,v 1.3 2005-12-16 22:42:40 ko + OFFSET_ccsdtq_lambda1_8_15_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_14_12_1_1.F,v 1.3 2005-12-16 22:42:22 + ccsdtq_lambda1_18_1.F,v 1.3 2005-12-16 22:42:24 kowa + ccsdtq_lambda2_23_8.F,v 1.3 2005-12-16 22:42:35 kowa + ccsdtq_lambda3_8_3.F,v 1.3 2005-12-16 22:42:41 kowal + OFFSET_ccsdtq_lambda1_6_4_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda1_14_4_2.F,v 1.3 2005-12-16 22:42:22 ko + ccsdtq_lambda1_11_2.F,v 1.3 2005-12-16 22:42:21 kowa + ccsdtq_lambda1_14_1.F,v 1.3 2005-12-16 22:42:22 kowa + ccsdtq_lambda2_13_13_3.F,v 1.3 2005-12-16 22:42:33 k + OFFSET_ccsdtq_lambda1_19_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda1_5_3_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda1_14_4_5_1_3.F,v 1.3 2005-12-16 22:42:2 + ccsdtq_lambda1_20_16.F,v 1.3 2005-12-16 22:42:25 kow + ccsdtq_lambda3_6_4.F,v 1.3 2005-12-16 22:42:40 kowal + ccsdtq_lambda2_23_2_1.F,v 1.3 2005-12-16 22:42:35 ko + ccsdtq_lambda1_20_17_1.F,v 1.3 2005-12-16 22:42:25 k + ccsdtq_lambda2_16_1.F,v 1.3 2005-12-16 22:42:34 kowa + ccsdtq_lambda1_6_3.F,v 1.3 2005-12-16 22:42:29 kowal + OFFSET_ccsdtq_lambda1_6_3_1.F,v 1.3 2005-12-16 22:42 + OFFSET_ccsdtq_lambda2_29_1_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_8_2_3.F,v 1.3 2005-12-16 22:42:30 kow + ccsdtq_lambda2_11_5.F,v 1.3 2005-12-16 22:42:32 kowa + OFFSET_ccsdtq_lambda1_8_2_2_2_1.F,v 1.3 2005-12-16 2 + ccsdtq_lambda1_19_1.F,v 1.3 2005-12-16 22:42:24 kowa + ccsdtq_lambda1_3_3_1.F,v 1.3 2005-12-16 22:42:28 kow + OFFSET_ccsdtq_lambda1_18_1_4_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda2_10_2.F,v 1.3 2005-12-16 22:42:31 kowa + ccsdtq_lambda3_11_5.F,v 1.3 2005-12-16 22:42:38 kowa + ccsdtq_lambda2_20_3.F,v 1.3 2005-12-16 22:42:34 kowa + ccsdtq_lambda1_20_2_4_2.F,v 1.3 2005-12-16 22:42:26 + ccsdtq_lambda1_14_12_2.F,v 1.3 2005-12-16 22:42:22 k + ccsdtq_lambda1_8_7.F,v 1.3 2005-12-16 22:42:30 kowal + OFFSET_ccsdtq_lambda3_10_2_2_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda2_21_2.F,v 1.3 2005-12-16 22:42:35 kowa + ccsdtq_lambda1_6_4_2.F,v 1.3 2005-12-16 22:42:29 kow + ccsdtq_lambda1_14_9.F,v 1.3 2005-12-16 22:42:23 kowa + OFFSET_ccsdtq_lambda1_8_1.F,v 1.3 2005-12-16 22:42:1 + ccsdtq_lambda3_14_1.F,v 1.3 2005-12-16 22:42:39 kowa + ccsdtq_lambda1_6_4.F,v 1.3 2005-12-16 22:42:29 kowal + ccsdtq_lambda2_23_4.F,v 1.3 2005-12-16 22:42:35 kowa + ccsdtq_lambda1_23_3_1_1.F,v 1.3 2005-12-16 22:42:28 + ccsdtq_lambda2_13_2_5.F,v 1.3 2005-12-16 22:42:33 ko + ccsdtq_lambda1_6_1.F,v 1.3 2005-12-16 22:42:29 kowal + ccsdtq_lambda1_15_5.F,v 1.3 2005-12-16 22:42:23 kowa + OFFSET_ccsdtq_lambda3_15_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda2_11.F,v 1.3 2005-12-16 22:42:31 kowals + ccsdtq_lambda1_15_4.F,v 1.3 2005-12-16 22:42:23 kowa + ccsdtq_lambda2_6_2.F,v 1.3 2005-12-16 22:42:38 kowal + ccsdtq_lambda1_9.F,v 1.3 2005-12-16 22:42:30 kowalsk + OFFSET_ccsdtq_lambda1_16_4_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda2_23_8_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda1_11_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda2_13_8.F,v 1.3 2005-12-16 22:42:34 kowa + OFFSET_ccsdtq_lambda1_20_1_4_1.F,v 1.3 2005-12-16 22 + OFFSET_ccsdtq_lambda1_20_2_4_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda1_18_2_2.F,v 1.3 2005-12-16 22:42:24 ko + ccsdtq_lambda2_13_7_2.F,v 1.3 2005-12-16 22:42:34 ko + OFFSET_ccsdtq_lambda2_31_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda2_13_2_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_24_4.F,v 1.3 2005-12-16 22:42:36 kowa + OFFSET_ccsdtq_lambda3_5_2_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda1_5_2_4.F,v 1.3 2005-12-16 22:42:28 kow + OFFSET_ccsdtq_lambda2_13_9_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_10_4.F,v 1.3 2005-12-16 22:42:21 kowa + ccsdtq_lambda1_21_6_1.F,v 1.3 2005-12-16 22:42:27 ko + ccsdtq_lambda2_7_1.F,v 1.3 2005-12-16 22:42:38 kowal + OFFSET_ccsdtq_lambda3_18_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda1_12_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda1_14_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda2_13_2_2_1.F,v 1.3 2005-12-16 22:42:33 + ccsdtq_lambda3_25_1.F,v 1.3 2005-12-16 22:42:40 kowa + ccsdtq_lambda2_13_2_4.F,v 1.3 2005-12-16 22:42:33 ko + ccsdtq_lambda3_11_5_2.F,v 1.3 2005-12-16 22:42:38 ko + ccsdtq_lambda1_20_11_1.F,v 1.3 2005-12-16 22:42:24 k + ccsdtq_lambda2_8.F,v 1.3 2005-12-16 22:42:38 kowalsk + ccsdtq_lambda3_18_2.F,v 1.3 2005-12-16 22:42:39 kowa + ccsdtq_lambda2_13_14_3.F,v 1.3 2005-12-16 22:42:33 k + ccsdtq_lambda1_10_2.F,v 1.3 2005-12-16 22:42:21 kowa + ccsdtq_lambda1_20_16_2.F,v 1.3 2005-12-16 22:42:25 k + OFFSET_ccsdtq_lambda1_9_5_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda1_8_6_2.F,v 1.3 2005-12-16 22:42:30 kow + OFFSET_ccsdtq_lambda3_23_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda1_8_6_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda2_5_3.F,v 1.3 2005-12-16 22:42:37 kowal + ccsdtq_lambda3_19_4_1.F,v 1.3 2005-12-16 22:42:39 ko + OFFSET_ccsdtq_lambda1_8_2_3_1.F,v 1.3 2005-12-16 22: + OFFSET_ccsdtq_lambda2_24_2_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_8_9.F,v 1.3 2005-12-16 22:42:30 kowal + ccsdtq_lambda2_10_4.F,v 1.3 2005-12-16 22:42:31 kowa + ccsdtq_lambda2_26_2.F,v 1.3 2005-12-16 22:42:36 kowa + ccsdtq_lambda1_21_6.F,v 1.3 2005-12-16 22:42:27 kowa + ccsdtq_lambda1_20_8.F,v 1.3 2005-12-16 22:42:26 kowa + OFFSET_ccsdtq_lambda1_20_24_1.F,v 1.3 2005-12-16 22: + ccsdtq_lambda1_6_2_1.F,v 1.3 2005-12-16 22:42:29 kow + ccsdtq_lambda1_14_7.F,v 1.3 2005-12-16 22:42:23 kowa + OFFSET_ccsdtq_lambda1_23_1_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_20_1_5.F,v 1.3 2005-12-16 22:42:25 ko + ccsdtq_lambda2_16_3.F,v 1.3 2005-12-16 22:42:34 kowa + ccsdtq_lambda2_13_2_5_1.F,v 1.3 2005-12-16 22:42:33 + ccsdtq_lambda1_20_3_1.F,v 1.3 2005-12-16 22:42:26 ko + OFFSET_ccsdtq_lambda3_26_2_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda3_3_2.F,v 1.3 2005-12-16 22:42:40 kowal + ccsdtq_lambda2_24_2_1.F,v 1.3 2005-12-16 22:42:36 ko + ccsdtq_lambda1_6_7.F,v 1.3 2005-12-16 22:42:29 kowal + OFFSET_ccsdtq_lambda3_27_2_1_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda1_9_3.F,v 1.3 2005-12-16 22:42:30 kowal + ccsdtq_lambda2_23_2_4_2.F,v 1.3 2005-12-16 22:42:35 + ccsdtq_lambda1_5_7.F,v 1.3 2005-12-16 22:42:29 kowal + ccsdtq_lambda3_2_1.F,v 1.3 2005-12-16 22:42:40 kowal + ccsdtq_lambda1_21_4.F,v 1.3 2005-12-16 22:42:27 kowa + ccsdtq_lambda1_8_4_2_1.F,v 1.3 2005-12-16 22:42:30 k + ccsdtq_lambda2_31_2_1.F,v 1.3 2005-12-16 22:42:37 ko + ccsdtq_lambda1_12_4.F,v 1.3 2005-12-16 22:42:21 kowa + ccsdtq_lambda2_30_4_1.F,v 1.3 2005-12-16 22:42:37 ko + ccsdtq_lambda3_10_3_1.F,v 1.3 2005-12-16 22:42:38 ko + ccsdtq_lambda2_11_2_2.F,v 1.3 2005-12-16 22:42:31 ko + OFFSET_ccsdtq_lambda3_7_2_1.F,v 1.3 2005-12-16 22:42 + OFFSET_ccsdtq_lambda2_30_4_1_1.F,v 1.3 2005-12-16 22 + OFFSET_ccsdtq_lambda1_23_4_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_20_1_2.F,v 1.3 2005-12-16 22:42:25 ko + ccsdtq_lambda1_20_6.F,v 1.3 2005-12-16 22:42:26 kowa + OFFSET_ccsdtq_lambda2_11_4_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_20_11.F,v 1.3 2005-12-16 22:42:24 kow + OFFSET_ccsdtq_lambda1_14_12_2_1.F,v 1.3 2005-12-16 2 + ccsdtq_lambda1_15_6_1_2.F,v 1.3 2005-12-16 22:42:23 + ccsdtq_lambda1_18.F,v 1.3 2005-12-16 22:42:24 kowals + OFFSET_ccsdtq_lambda1_20_2_6_1_1.F,v 1.3 2005-12-16 + ccsdtq_lambda3_24.F,v 1.3 2005-12-16 22:42:40 kowals + ccsdtq_lambda2_30.F,v 1.3 2005-12-16 22:42:36 kowals + ccsdtq_lambda1_20_15_3_1.F,v 1.3 2005-12-16 22:42:25 + ccsdtq_lambda1_20_1_3.F,v 1.3 2005-12-16 22:42:25 ko + OFFSET_ccsdtq_lambda2_20_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda2_26_3_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda1_22_1_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_20_12_2.F,v 1.3 2005-12-16 22:42:24 k + ccsdtq_lambda2_10_8.F,v 1.3 2005-12-16 22:42:31 kowa + OFFSET_ccsdtq_lambda3_27_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda1_5_2_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda1_8_2_4.F,v 1.3 2005-12-16 22:42:30 kow + ccsdtq_lambda2_3_1.F,v 1.3 2005-12-16 22:42:37 kowal + ccsdtq_lambda1_23_4.F,v 1.3 2005-12-16 22:42:28 kowa + OFFSET_ccsdtq_lambda1_20_18_1.F,v 1.3 2005-12-16 22: + ccsdtq_lambda1_20_21_1_1.F,v 1.3 2005-12-16 22:42:25 + ccsdtq_lambda1_6_2_3.F,v 1.3 2005-12-16 22:42:29 kow + ccsdtq_lambda1_5_2_3.F,v 1.3 2005-12-16 22:42:28 kow + ccsdtq_lambda2_23_7_1.F,v 1.3 2005-12-16 22:42:35 ko + ccsdtq_lambda1_8_2_2_2.F,v 1.3 2005-12-16 22:42:30 k + ccsdtq_lambda2_13_10.F,v 1.3 2005-12-16 22:42:32 kow + ccsdtq_lambda1_9_2.F,v 1.3 2005-12-16 22:42:30 kowal + ccsdtq_lambda2_5_2_1.F,v 1.3 2005-12-16 22:42:37 kow + OFFSET_ccsdtq_lambda1_9_7_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda1_14_6.F,v 1.3 2005-12-16 22:42:23 kowa + ccsdtq_lambda3_10.F,v 1.3 2005-12-16 22:42:38 kowals + ccsdtq_lambda2_8_2.F,v 1.3 2005-12-16 22:42:38 kowal + OFFSET_ccsdtq_lambda2_13_5_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda3_6.F,v 1.3 2005-12-16 22:42:40 kowalsk + ccsdtq_lambda3_11_2_2_1.F,v 1.3 2005-12-16 22:42:38 + ccsdtq_lambda1_18_1_3.F,v 1.3 2005-12-16 22:42:24 ko + OFFSET_ccsdtq_lambda1_21_7_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_23_2.F,v 1.3 2005-12-16 22:42:28 kowa + ccsdtq_lambda1_13_3.F,v 1.3 2005-12-16 22:42:22 kowa + ccsdtq_lambda1_5_2.F,v 1.3 2005-12-16 22:42:28 kowal + OFFSET_ccsdtq_lambda1_21_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda2_15_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda3_11_6.F,v 1.3 2005-12-16 22:42:38 kowa + ccsdtq_lambda2_26_4_2.F,v 1.3 2005-12-16 22:42:36 ko + ccsdtq_lambda1_20_1_4_3.F,v 1.3 2005-12-16 22:42:25 + ccsdtq_lambda1_18_2.F,v 1.3 2005-12-16 22:42:24 kowa + ccsdtq_lambda2_10_5_1.F,v 1.3 2005-12-16 22:42:31 ko + ccsdtq_lambda1_23_4_1_1.F,v 1.3 2005-12-16 22:42:28 + ccsdtq_lambda2_24.F,v 1.3 2005-12-16 22:42:35 kowals + ccsdtq_lambda1_20_19_1.F,v 1.3 2005-12-16 22:42:25 k + OFFSET_ccsdtq_lambda2_24_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda2_13_9_2.F,v 1.3 2005-12-16 22:42:34 ko + ccsdtq_lambda2_13_7_1.F,v 1.3 2005-12-16 22:42:34 ko + ccsdtq_lambda2_13.F,v 1.3 2005-12-16 22:42:32 kowals + ccsdtq_lambda2_11_2_2_1.F,v 1.3 2005-12-16 22:42:31 + ccsdtq_lambda2_14_3.F,v 1.3 2005-12-16 22:42:34 kowa + ccsdtq_lambda3_10_2_2_1.F,v 1.3 2005-12-16 22:42:38 + OFFSET_ccsdtq_lambda3_24_1_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda2_30_4_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_14.F,v 1.3 2005-12-16 22:42:22 kowals + OFFSET_ccsdtq_lambda3_12_7_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda2_6_4_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda1_20_20_1.F,v 1.3 2005-12-16 22:42:25 k + ccsdtq_lambda2_10_5.F,v 1.3 2005-12-16 22:42:31 kowa + ccsdtq_lambda2_13_15.F,v 1.3 2005-12-16 22:42:33 kow + ccsdtq_lambda1_6_2_2.F,v 1.3 2005-12-16 22:42:29 kow + ccsdtq_lambda1_15_4_1.F,v 1.3 2005-12-16 22:42:23 ko + ccsdtq_lambda1_20.F,v 1.3 2005-12-16 22:42:24 kowals + OFFSET_ccsdtq_lambda3_10_2_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_6_2.F,v 1.3 2005-12-16 22:42:29 kowal + OFFSET_ccsdtq_lambda2_23_4_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_30_1_1.F,v 1.3 2005-12-16 22:42:36 ko + ccsdtq_lambda1_14_6_1.F,v 1.3 2005-12-16 22:42:23 ko + ccsdtq_lambda2_13_3.F,v 1.3 2005-12-16 22:42:33 kowa + ccsdtq_lambda1_2_1.F,v 1.3 2005-12-16 22:42:28 kowal + ccsdtq_lambda3_23.F,v 1.3 2005-12-16 22:42:39 kowals + ccsdtq_lambda3_11_3.F,v 1.3 2005-12-16 22:42:38 kowa + OFFSET_ccsdtq_lambda1_16_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda1_20_14_1.F,v 1.3 2005-12-16 22: + ccsdtq_lambda3_10_2_2.F,v 1.3 2005-12-16 22:42:38 ko + ccsdtq_lambda2_23_3.F,v 1.3 2005-12-16 22:42:35 kowa + ccsdtq_lambda2_13_13.F,v 1.3 2005-12-16 22:42:33 kow + ccsdtq_lambda1_20_2_2.F,v 1.3 2005-12-16 22:42:26 ko + OFFSET_ccsdtq_lambda1_21_2_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_15_5_2.F,v 1.3 2005-12-16 22:42:23 ko + ccsdtq_lambda2_30_3_1.F,v 1.3 2005-12-16 22:42:37 ko + ccsdtq_lambda2_7_3.F,v 1.3 2005-12-16 22:42:38 kowal + ccsdtq_lambda1_20_20.F,v 1.3 2005-12-16 22:42:25 kow + ccsdtq_lambda1_16_5_1.F,v 1.3 2005-12-16 22:42:23 ko + ccsdtq_lambda3_5_1.F,v 1.3 2005-12-16 22:42:40 kowal + ccsdtq_lambda1_8_9_2.F,v 1.3 2005-12-16 22:42:30 kow + ccsdtq_lambda1_9_6_2.F,v 1.3 2005-12-16 22:42:31 kow + ccsdtq_lambda1_20_4.F,v 1.3 2005-12-16 22:42:26 kowa + ccsdtq_lambda1_20_15.F,v 1.3 2005-12-16 22:42:24 kow + ccsdtq_lambda2_26_5.F,v 1.3 2005-12-16 22:42:36 kowa + ccsdtq_lambda2_13_5_1.F,v 1.3 2005-12-16 22:42:33 ko + OFFSET_ccsdtq_lambda2_23_1_3_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda2_13_4.F,v 1.3 2005-12-16 22:42:33 kowa + ccsdtq_lambda1_14_4.F,v 1.3 2005-12-16 22:42:22 kowa + OFFSET_ccsdtq_lambda2_10_3_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda1_20_15_1_1.F,v 1.3 2005-12-16 2 + ccsdtq_lambda1_8_12.F,v 1.3 2005-12-16 22:42:29 kowa + ccsdtq_lambda2_11_3_2.F,v 1.3 2005-12-16 22:42:31 ko + ccsdtq_lambda1_9_6.F,v 1.3 2005-12-16 22:42:31 kowal + ccsdtq_lambda3_6_2.F,v 1.3 2005-12-16 22:42:40 kowal + ccsdtq_lambda2_14_2.F,v 1.3 2005-12-16 22:42:34 kowa + ccsdtq_lambda2_1.F,v 1.3 2005-12-16 22:42:31 kowalsk + ccsdtq_lambda3_26_1_1.F,v 1.3 2005-12-16 22:42:40 ko + ccsdtq_lambda1_20_23.F,v 1.3 2005-12-16 22:42:25 kow + OFFSET_ccsdtq_lambda2_30_3_1_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda2_17_3.F,v 1.3 2005-12-16 22:42:34 kowa + OFFSET_ccsdtq_lambda1_14_4_5_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda2_30_2_1_2.F,v 1.3 2005-12-16 22:42:37 + ccsdtq_lambda1_8_10_1.F,v 1.3 2005-12-16 22:42:29 ko + ccsdtq_lambda1_20_12_3.F,v 1.3 2005-12-16 22:42:24 k + ccsdtq_lambda1_14_3.F,v 1.3 2005-12-16 22:42:22 kowa + ccsdtq_lambda2_19_2.F,v 1.3 2005-12-16 22:42:34 kowa + OFFSET_ccsdtq_lambda3_5_1.F,v 1.3 2005-12-16 22:42:2 + ccsdtq_lambda1_8_4.F,v 1.3 2005-12-16 22:42:30 kowal + ccsdtq_lambda1_21_5.F,v 1.3 2005-12-16 22:42:27 kowa + ccsdtq_lambda3_2_2.F,v 1.3 2005-12-16 22:42:40 kowal + OFFSET_ccsdtq_lambda2_11_3_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_8_10_2.F,v 1.3 2005-12-16 22:42:29 ko + ccsdtq_lambda2_7_2_1.F,v 1.3 2005-12-16 22:42:38 kow + ccsdtq_lambda1_18_3_1.F,v 1.3 2005-12-16 22:42:24 ko + ccsdtq_lambda1_20_21_1.F,v 1.3 2005-12-16 22:42:25 k + OFFSET_ccsdtq_lambda1_13_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda3_5_3.F,v 1.3 2005-12-16 22:42:40 kowal + ccsdtq_lambda2_26_3_3.F,v 1.3 2005-12-16 22:42:36 ko + OFFSET_ccsdtq_lambda3_26_1_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_14_12_1.F,v 1.3 2005-12-16 22:42:22 k + ccsdtq_lambda3_11_4_1.F,v 1.3 2005-12-16 22:42:38 ko + ccsdtq_lambda2_20_6_1.F,v 1.3 2005-12-16 22:42:35 ko + ccsdtq_lambda1_23_1.F,v 1.3 2005-12-16 22:42:28 kowa + OFFSET_ccsdtq_lambda2_12_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda1_5.F,v 1.3 2005-12-16 22:42:28 kowalsk + ccsdtq_lambda1_20_23_1_1.F,v 1.3 2005-12-16 22:42:26 + OFFSET_ccsdtq_lambda1_6_2_2_1.F,v 1.3 2005-12-16 22: + ccsdtq_lambda1_20_2_5_2.F,v 1.3 2005-12-16 22:42:26 + ccsdtq_lambda2_17.F,v 1.3 2005-12-16 22:42:34 kowals + OFFSET_ccsdtq_lambda1_14_4_5_1_1.F,v 1.3 2005-12-16 + ccsdtq_lambda1_6_5_1.F,v 1.3 2005-12-16 22:42:29 kow + ccsdtq_lambda1_16_5_2_1.F,v 1.3 2005-12-16 22:42:23 + ccsdtq_lambda3_27_2.F,v 1.3 2005-12-16 22:42:40 kowa + ccsdtq_lambda3_10_3.F,v 1.3 2005-12-16 22:42:38 kowa + ccsdtq_lambda1_20_15_1_3_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda1_9_7_1.F,v 1.3 2005-12-16 22:42:31 kow + ccsdtq_lambda2_11_6.F,v 1.3 2005-12-16 22:42:32 kowa + ccsdtq_lambda1_18_1_4_2.F,v 1.3 2005-12-16 22:42:24 + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 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+ ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + ccsdtq_lambda2_3_2.F,v 1.3 2005-12-16 22:42:37 kowal + ccsdtq_lambda2_10_2_3.F,v 1.3 2005-12-16 22:42:31 ko + ccsdtq_lambda2_11_2_2_2.F,v 1.3 2005-12-16 22:42:31 + ccsdtq_lambda1_22.F,v 1.3 2005-12-16 22:42:27 kowals + ccsdtq_lambda3_12_1.F,v 1.3 2005-12-16 22:42:39 kowa + OFFSET_ccsdtq_lambda2_24_3_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda3_7_1.F,v 1.3 2005-12-16 22:42:2 + OFFSET_ccsdtq_lambda3_3_1.F,v 1.3 2005-12-16 22:42:2 + OFFSET_ccsdtq_lambda1_20_4_2_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda3_7_2_1.F,v 1.3 2005-12-16 22:42:40 kow + ccsdtq_lambda3_7_1.F,v 1.3 2005-12-16 22:42:40 kowal + ccsdtq_lambda1_8_10.F,v 1.3 2005-12-16 22:42:29 kowa + ccsdtq_lambda1_9_5_4.F,v 1.3 2005-12-16 22:42:31 kow + ccsdtq_lambda2_23_8_1_1.F,v 1.3 2005-12-16 22:42:35 + OFFSET_ccsdtq_lambda3_27_1_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_20_2.F,v 1.3 2005-12-16 22:42:34 kowa + OFFSET_ccsdtq_lambda1_8_2_5_1.F,v 1.3 2005-12-16 22: + OFFSET_ccsdtq_lambda2_23_2_4_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda2_5_2_2.F,v 1.3 2005-12-16 22:42:37 kow + ccsdtq_lambda2_19.F,v 1.3 2005-12-16 22:42:34 kowals + ccsdtq_lambda1_20_18_1_1.F,v 1.3 2005-12-16 22:42:25 + ccsdtq_lambda3_22_1.F,v 1.3 2005-12-16 22:42:39 kowa + ccsdtq_lambda3_19_2.F,v 1.3 2005-12-16 22:42:39 kowa + OFFSET_ccsdtq_lambda2_23_8_1_1.F,v 1.3 2005-12-16 22 + OFFSET_ccsdtq_lambda1_23_3_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_14_6_2.F,v 1.3 2005-12-16 22:42:23 ko + OFFSET_ccsdtq_lambda1_3_3_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda1_8_11.F,v 1.3 2005-12-16 22:42:29 kowa + OFFSET_ccsdtq_lambda1_8_2_2_1.F,v 1.3 2005-12-16 22: + ccsdtq_lambda1_8_7_3.F,v 1.3 2005-12-16 22:42:30 kow + ccsdtq_lambda1_20_1_5_1.F,v 1.3 2005-12-16 22:42:25 + OFFSET_ccsdtq_lambda2_28_1_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_23_4_1.F,v 1.3 2005-12-16 22:42:28 ko + OFFSET_ccsdtq_lambda1_6_1.F,v 1.3 2005-12-16 22:42:1 + ccsdtq_lambda2_30_4_1_1.F,v 1.3 2005-12-16 22:42:37 + ccsdtq_lambda1_20_5_1.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda1_20_4_2.F,v 1.3 2005-12-16 22:42:26 ko + OFFSET_ccsdtq_lambda1_8_4_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda3_24_1.F,v 1.3 2005-12-16 22:42:40 kowa + ccsdtq_lambda2_10_2_2_1.F,v 1.3 2005-12-16 22:42:31 + ccsdtq_lambda1_21_2.F,v 1.3 2005-12-16 22:42:26 kowa + ccsdtq_lambda1_5_3_2.F,v 1.3 2005-12-16 22:42:28 kow + ccsdtq_lambda3_12_7.F,v 1.3 2005-12-16 22:42:39 kowa + ccsdtq_lambda1_12.F,v 1.3 2005-12-16 22:42:21 kowals + 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ccsdtq_lambda2_26_4_1.F,v 1.3 2005-12-16 22:42:36 ko + OFFSET_ccsdtq_lambda1_20_12_1.F,v 1.3 2005-12-16 22: + ccsdtq_lambda1_15_3.F,v 1.3 2005-12-16 22:42:23 kowa + ccsdtq_lambda2_18_1.F,v 1.3 2005-12-16 22:42:34 kowa + ccsdtq_lambda3_11_2.F,v 1.3 2005-12-16 22:42:38 kowa + ccsdtq_lambda3_5_2.F,v 1.3 2005-12-16 22:42:40 kowal + ccsdtq_lambda2_11_3_1.F,v 1.3 2005-12-16 22:42:31 ko + ccsdtq_lambda1_14_4_4_2.F,v 1.3 2005-12-16 22:42:22 + ccsdtq_lambda1_20_2_6_1_2.F,v 1.3 2005-12-16 22:42:2 + ccsdtq_lambda2_11_2.F,v 1.3 2005-12-16 22:42:31 kowa + ccsdtq_lambda2_23_7_1_1.F,v 1.3 2005-12-16 22:42:35 + OFFSET_ccsdtq_lambda1_23_3_1_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda2_17_2.F,v 1.3 2005-12-16 22:42:34 kowa + OFFSET_ccsdtq_lambda3_19_3_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda1_9_8_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda1_17_2.F,v 1.3 2005-12-16 22:42:24 kowa + ccsdtq_lambda1_2_4.F,v 1.3 2005-12-16 22:42:28 kowal + OFFSET_ccsdtq_lambda1_8_2_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda1_18_7_1.F,v 1.3 2005-12-16 22:42:24 ko + ccsdtq_lambda3_10_5_2.F,v 1.3 2005-12-16 22:42:38 ko + OFFSET_ccsdtq_lambda1_8_5_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda3_16_2.F,v 1.3 2005-12-16 22:42:39 kowa + OFFSET_ccsdtq_lambda1_20_15_1_3_1.F,v 1.3 2005-12-16 + ccsdtq_lambda2_11_4.F,v 1.3 2005-12-16 22:42:32 kowa + ccsdtq_lambda2_23_2_4.F,v 1.3 2005-12-16 22:42:35 ko + ccsdtq_lambda2_23_4_1.F,v 1.3 2005-12-16 22:42:35 ko + ccsdtq_lambda1_8_2_5.F,v 1.3 2005-12-16 22:42:30 kow + ccsdtq_lambda1_18_5.F,v 1.3 2005-12-16 22:42:24 kowa + ccsdtq_lambda2_19_1.F,v 1.3 2005-12-16 22:42:34 kowa + ccsdtq_lambda2_2_1.F,v 1.3 2005-12-16 22:42:36 kowal + ccsdtq_lambda2_23_1_2.F,v 1.3 2005-12-16 22:42:35 ko + OFFSET_ccsdtq_lambda1_20_2_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_5_2_2.F,v 1.3 2005-12-16 22:42:28 kow + OFFSET_ccsdtq_lambda3_6_1.F,v 1.3 2005-12-16 22:42:2 + ccsdtq_lambda1_9_7_2.F,v 1.3 2005-12-16 22:42:31 kow + OFFSET_ccsdtq_lambda1_8_14_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_11_7.F,v 1.3 2005-12-16 22:42:32 kowa + OFFSET_ccsdtq_lambda1_20_15_3_1.F,v 1.3 2005-12-16 2 + ccsdtq_lambda1_14_2.F,v 1.3 2005-12-16 22:42:22 kowa + ccsdtq_lambda2_22.F,v 1.3 2005-12-16 22:42:35 kowals + ccsdtq_lambda2_13_4_2.F,v 1.3 2005-12-16 22:42:33 ko + ccsdtq_lambda2_7_2_2.F,v 1.3 2005-12-16 22:42:38 kow + ccsdtq_lambda2_26_3_1.F,v 1.3 2005-12-16 22:42:36 ko + OFFSET_ccsdtq_lambda2_7_2_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda1_21_2_1.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda1_20_22_1_1.F,v 1.3 2005-12-16 22:42:25 + ccsdtq_lambda1_8_3.F,v 1.3 2005-12-16 22:42:30 kowal + ccsdtq_lambda2_10_3.F,v 1.3 2005-12-16 22:42:31 kowa + ccsdtq_lambda1_8_3_1.F,v 1.3 2005-12-16 22:42:30 kow + ccsdtq_lambda2_20_4.F,v 1.3 2005-12-16 22:42:34 kowa + ccsdtq_lambda2_29.F,v 1.3 2005-12-16 22:42:36 kowals + ccsdtq_lambda1_20_11_2.F,v 1.3 2005-12-16 22:42:24 k + ccsdtq_lambda1_8_2_2_2_2.F,v 1.3 2005-12-16 22:42:30 + ccsdtq_lambda3_10_5.F,v 1.3 2005-12-16 22:42:38 kowa + ccsdtq_lambda2_11_4_2.F,v 1.3 2005-12-16 22:42:32 ko + ccsdtq_lambda2_12_6.F,v 1.3 2005-12-16 22:42:32 kowa + OFFSET_ccsdtq_lambda1_20_23_1_1.F,v 1.3 2005-12-16 2 + ccsdtq_lambda1_5_1.F,v 1.3 2005-12-16 22:42:28 kowal + OFFSET_ccsdtq_lambda2_11_2_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_24_3_2.F,v 1.3 2005-12-16 22:42:36 ko + ccsdtq_lambda2_16.F,v 1.3 2005-12-16 22:42:34 kowals + ccsdtq_lambda2_12_3_1.F,v 1.3 2005-12-16 22:42:32 ko + ccsdtq_lambda2_13_6_2.F,v 1.3 2005-12-16 22:42:34 ko + ccsdtq_lambda2_24_2_2.F,v 1.3 2005-12-16 22:42:36 ko + ccsdtq_lambda3_2.F,v 1.3 2005-12-16 22:42:39 kowalsk + ccsdtq_lambda2_23_2_2.F,v 1.3 2005-12-16 22:42:35 ko + ccsdtq_lambda1_13_2.F,v 1.3 2005-12-16 22:42:22 kowa + ccsdtq_lambda3_11_1.F,v 1.3 2005-12-16 22:42:38 kowa + ccsdtq_lambda1_21_1_4.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda1_14_5.F,v 1.3 2005-12-16 22:42:23 kowa + ccsdtq_lambda1_20_1_4.F,v 1.3 2005-12-16 22:42:25 ko + ccsdtq_lambda1_10.F,v 1.3 2005-12-16 22:42:21 kowals + ccsdtq_lambda1_13.F,v 1.3 2005-12-16 22:42:21 kowals + ccsdtq_lambda1_14_7_1.F,v 1.3 2005-12-16 22:42:23 ko + ccsdtq_lambda2_13_6.F,v 1.3 2005-12-16 22:42:33 kowa + ccsdtq_lambda1_20_15_1_3.F,v 1.3 2005-12-16 22:42:24 + OFFSET_ccsdtq_lambda1_7_1.F,v 1.3 2005-12-16 22:42:1 + OFFSET_ccsdtq_lambda1_20_24_1_1.F,v 1.3 2005-12-16 2 + ccsdtq_lambda3_12_5.F,v 1.3 2005-12-16 22:42:39 kowa + ccsdtq_lambda2_23_1_1.F,v 1.3 2005-12-16 22:42:35 ko + ccsdtq_lambda1_20_1_2_1.F,v 1.3 2005-12-16 22:42:25 + ccsdtq_lambda1_21_2_2.F,v 1.3 2005-12-16 22:42:26 ko + OFFSET_ccsdtq_lambda3_11_3_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_17_1.F,v 1.3 2005-12-16 22:42:34 kowa + OFFSET_ccsdtq_lambda1_23_4_1_1_1.F,v 1.3 2005-12-16 + ccsdtq_lambda3_20_1.F,v 1.3 2005-12-16 22:42:39 kowa + ccsdtq_lambda1_20_3_2.F,v 1.3 2005-12-16 22:42:26 ko + OFFSET_ccsdtq_lambda3_17_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda1_8_9_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda1_20_8_2.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda1_20_21.F,v 1.3 2005-12-16 22:42:25 kow + ccsdtq_lambda1_14_7_2.F,v 1.3 2005-12-16 22:42:23 ko + OFFSET_ccsdtq_lambda1_22_2_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_21_6_1_4_1.F,v 1.3 2005-12-16 22:42:2 + ccsdtq_lambda2_13_14_1.F,v 1.3 2005-12-16 22:42:33 k + ccsdtq_lambda3.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_lambda2_13_2_2.F,v 1.3 2005-12-16 22:42:33 ko + ccsdtq_lambda1_20_15_1_3_2.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda2_30_2_1_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda1_8.F,v 1.3 2005-12-16 22:42:29 kowalsk + ccsdtq_lambda3_25.F,v 1.3 2005-12-16 22:42:40 kowals + OFFSET_ccsdtq_lambda1_2_2_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda1_22_2_1_1.F,v 1.3 2005-12-16 22:42:28 + ccsdtq_lambda2_13_13_2.F,v 1.3 2005-12-16 22:42:33 k + ccsdtq_lambda3_8_2.F,v 1.3 2005-12-16 22:42:40 kowal + ccsdtq_lambda3_17_1.F,v 1.3 2005-12-16 22:42:39 kowa + ccsdtq_lambda3_14_2.F,v 1.3 2005-12-16 22:42:39 kowa + ccsdtq_lambda2_10.F,v 1.3 2005-12-16 22:42:31 kowals + ccsdtq_lambda3_11.F,v 1.3 2005-12-16 22:42:38 kowals + OFFSET_ccsdtq_lambda1_3_1.F,v 1.3 2005-12-16 22:42:1 + ccsdtq_lambda2_11_5_2.F,v 1.3 2005-12-16 22:42:32 ko + ccsdtq_lambda1_21_3_1.F,v 1.3 2005-12-16 22:42:26 ko + OFFSET_ccsdtq_lambda2_25_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda1_14_8.F,v 1.3 2005-12-16 22:42:23 kowa + ccsdtq_lambda2_10_2_2.F,v 1.3 2005-12-16 22:42:31 ko + ccsdtq_lambda1_5_4.F,v 1.3 2005-12-16 22:42:28 kowal + ccsdtq_lambda1_20_2_6_1.F,v 1.3 2005-12-16 22:42:26 + OFFSET_ccsdtq_lambda2_13_6_2_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda1_14_13_1_1_2.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda3_11_4.F,v 1.3 2005-12-16 22:42:38 kowa + OFFSET_ccsdtq_lambda1_20_1_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_22_1_1.F,v 1.3 2005-12-16 22:42:27 ko + OFFSET_ccsdtq_lambda2_13_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda2_12.F,v 1.3 2005-12-16 22:42:32 kowals + ccsdtq_lambda2_15_2.F,v 1.3 2005-12-16 22:42:34 kowa + ccsdtq_lambda1_20_13.F,v 1.3 2005-12-16 22:42:24 kow + OFFSET_ccsdtq_lambda3_25_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda1_3_1.F,v 1.3 2005-12-16 22:42:28 kowal + ccsdtq_lambda2_20_5_1.F,v 1.3 2005-12-16 22:42:35 ko + OFFSET_ccsdtq_lambda3_27_2_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda3_16_1.F,v 1.3 2005-12-16 22:42:39 kowa + OFFSET_ccsdtq_lambda1_16_5_2_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda3_3_1.F,v 1.3 2005-12-16 22:42:40 kowal + OFFSET_ccsdtq_lambda1_15_4_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_16_2.F,v 1.3 2005-12-16 22:42:23 kowa + ccsdtq_lambda1_23_3_1.F,v 1.3 2005-12-16 22:42:28 ko + ccsdtq_lambda1_21_8_1.F,v 1.3 2005-12-16 22:42:27 ko + OFFSET_ccsdtq_lambda1_8_5_2_1.F,v 1.3 2005-12-16 22: + ccsdtq_lambda1_18_3_2.F,v 1.3 2005-12-16 22:42:24 ko + ccsdtq_lambda1_16.F,v 1.3 2005-12-16 22:42:23 kowals + ccsdtq_lambda1_16_5_2.F,v 1.3 2005-12-16 22:42:23 ko + OFFSET_ccsdtq_lambda2_10_2_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda1_14_8_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda3_12_6.F,v 1.3 2005-12-16 22:42:39 kowa + ccsdtq_lambda1_20_4_1.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda3_3.F,v 1.3 2005-12-16 22:42:40 kowalsk + OFFSET_ccsdtq_lambda1_20_21_1_1.F,v 1.3 2005-12-16 2 + ccsdtq_lambda1_20_8_1.F,v 1.3 2005-12-16 22:42:26 ko + OFFSET_ccsdtq_lambda3_19_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda1_21_8_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_31_2.F,v 1.3 2005-12-16 22:42:37 kowa + ccsdtq_lambda1_9_6_2_1.F,v 1.3 2005-12-16 22:42:31 k + ccsdtq_lambda2_30_3_1_1.F,v 1.3 2005-12-16 22:42:37 + ccsdtq_lambda2_25_1.F,v 1.3 2005-12-16 22:42:36 kowa + ccsdtq_lambda1_17_1.F,v 1.3 2005-12-16 22:42:24 kowa + ccsdtq_lambda2_11_2_3.F,v 1.3 2005-12-16 22:42:31 ko + OFFSET_ccsdtq_lambda2_12_6_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_14_4_3.F,v 1.3 2005-12-16 22:42:22 ko + ccsdtq_lambda2_10_7.F,v 1.3 2005-12-16 22:42:31 kowa + ccsdtq_lambda1_14_12_2_1.F,v 1.3 2005-12-16 22:42:22 + OFFSET_ccsdtq_lambda1_8_4_2_1.F,v 1.3 2005-12-16 22: + ccsdtq_lambda3_12.F,v 1.3 2005-12-16 22:42:39 kowals + ccsdtq_lambda1_5_2_2_1.F,v 1.3 2005-12-16 22:42:28 k + OFFSET_ccsdtq_lambda1_8_13_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda3_8_4_1.F,v 1.3 2005-12-16 22:42:41 kow + ccsdtq_lambda2_10_2_1.F,v 1.3 2005-12-16 22:42:31 ko + ccsdtq_lambda1_20_17.F,v 1.3 2005-12-16 22:42:25 kow + OFFSET_ccsdtq_lambda1_20_1_4_3_1.F,v 1.3 2005-12-16 + ccsdtq_lambda2_22_1.F,v 1.3 2005-12-16 22:42:35 kowa + ccsdtq_lambda2_13_2_3_2.F,v 1.3 2005-12-16 22:42:33 + OFFSET_ccsdtq_lambda2_8_1.F,v 1.3 2005-12-16 22:42:2 + ccsdtq_lambda1_23.F,v 1.3 2005-12-16 22:42:28 kowals + ccsdtq_lambda2_30_2_1.F,v 1.3 2005-12-16 22:42:37 ko + ccsdtq_lambda1_21_3.F,v 1.3 2005-12-16 22:42:26 kowa + ccsdtq_lambda3_10_5_1.F,v 1.3 2005-12-16 22:42:38 ko + ccsdtq_lambda3_12_3_2.F,v 1.3 2005-12-16 22:42:39 ko + ccsdtq_lambda2_24_1.F,v 1.3 2005-12-16 22:42:35 kowa + ccsdtq_lambda2_13_4_2_1.F,v 1.3 2005-12-16 22:42:33 + ccsdtq_lambda3_27.F,v 1.3 2005-12-16 22:42:40 kowals + OFFSET_ccsdtq_lambda1_18_6_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_15_3.F,v 1.3 2005-12-16 22:42:34 kowa + OFFSET_ccsdtq_lambda1_9_1.F,v 1.3 2005-12-16 22:42:1 + ccsdtq_lambda1_20_6_2.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda2_20_6_1_3.F,v 1.3 2005-12-16 22:42:35 + ccsdtq_lambda1_18_2_1.F,v 1.3 2005-12-16 22:42:24 ko + ccsdtq_lambda3_18_1.F,v 1.3 2005-12-16 22:42:39 kowa + ccsdtq_lambda2_15_1.F,v 1.3 2005-12-16 22:42:34 kowa + ccsdtq_lambda1_20_2_6.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda3_1.F,v 1.3 2005-12-16 22:42:38 kowalsk + ccsdtq_lambda2_23_1.F,v 1.3 2005-12-16 22:42:35 kowa + ccsdtq_lambda3_25_1_1.F,v 1.3 2005-12-16 22:42:40 ko + ccsdtq_lambda2_23.F,v 1.3 2005-12-16 22:42:35 kowals + ccsdtq_lambda2_13_3_1.F,v 1.3 2005-12-16 22:42:33 ko + OFFSET_ccsdtq_lambda3_8_1.F,v 1.3 2005-12-16 22:42:2 + ccsdtq_lambda2_13_14_2.F,v 1.3 2005-12-16 22:42:33 k + ccsdtq_lambda1_23_3_1_2.F,v 1.3 2005-12-16 22:42:28 + OFFSET_ccsdtq_lambda2_17_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda2_20_1.F,v 1.3 2005-12-16 22:42:34 kowa + OFFSET_ccsdtq_lambda1_5_1.F,v 1.3 2005-12-16 22:42:1 + ccsdtq_lambda2_13_2_1.F,v 1.3 2005-12-16 22:42:33 ko + ccsdtq_lambda2_10_6.F,v 1.3 2005-12-16 22:42:31 kowa + ccsdtq_lambda2_29_2_1_2.F,v 1.3 2005-12-16 22:42:36 + OFFSET_ccsdtq_lambda2_13_4_2_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda1_8_7_2.F,v 1.3 2005-12-16 22:42:30 kow + ccsdtq_lambda2_13_12.F,v 1.3 2005-12-16 22:42:33 kow + ccsdtq_lambda1_20_4_2_1.F,v 1.3 2005-12-16 22:42:26 + OFFSET_ccsdtq_lambda1_23_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda1_14_13_1_1.F,v 1.3 2005-12-16 2 + ccsdtq_lambda1_20_2_3.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_lambda1_18_6_1.F,v 1.3 2005-12-16 22:42:24 ko + ccsdtq_lambda2_13_6_2_2.F,v 1.3 2005-12-16 22:42:34 + ccsdtq_lambda2_13_2_2_2.F,v 1.3 2005-12-16 22:42:33 + ccsdtq_lambda2_28_1.F,v 1.3 2005-12-16 22:42:36 kowa + ccsdtq_lambda2_13_11.F,v 1.3 2005-12-16 22:42:33 kow + ccsdtq_lambda1_20_9_2.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda2_8_1.F,v 1.3 2005-12-16 22:42:38 kowal + ccsdtq_lambda3_9.F,v 1.3 2005-12-16 22:42:41 kowalsk + ccsdtq_lambda2_20_6_1_2.F,v 1.3 2005-12-16 22:42:35 + ccsdtq_lambda2.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_lambda3_11_3_1.F,v 1.3 2005-12-16 22:42:38 ko + ccsdtq_lambda1_11_4.F,v 1.3 2005-12-16 22:42:21 kowa + ccsdtq_lambda1_18_7.F,v 1.3 2005-12-16 22:42:24 kowa + ccsdtq_lambda1_23_4_1_1_1.F,v 1.3 2005-12-16 22:42:2 + ccsdtq_lambda1_20_5_2.F,v 1.3 2005-12-16 22:42:26 ko + OFFSET_ccsdtq_lambda1_20_5_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_9_8_1.F,v 1.3 2005-12-16 22:42:31 kow + ccsdtq_lambda1_5_5_2.F,v 1.3 2005-12-16 22:42:29 kow + ccsdtq_lambda1_9_1.F,v 1.3 2005-12-16 22:42:30 kowal + ccsdtq_lambda1_18_6.F,v 1.3 2005-12-16 22:42:24 kowa + ccsdtq_lambda1_14_5_1.F,v 1.3 2005-12-16 22:42:23 ko + ccsdtq_lambda1_8_5_2_1.F,v 1.3 2005-12-16 22:42:30 k + ccsdtq_lambda1_20_1_4_3_2.F,v 1.3 2005-12-16 22:42:2 + ccsdtq_lambda1_8_6_2_2.F,v 1.3 2005-12-16 22:42:30 k + ccsdtq_lambda1_16_3.F,v 1.3 2005-12-16 22:42:23 kowa + OFFSET_ccsdtq_lambda1_21_8_1_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda1_14_13_1_1.F,v 1.3 2005-12-16 22:42:22 + ccsdtq_lambda1_20_18.F,v 1.3 2005-12-16 22:42:25 kow + OFFSET_ccsdtq_lambda1_16_5_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda1_14_13_1_1_1.F,v 1.3 2005-12-16 + ccsdtq_lambda2_7_2.F,v 1.3 2005-12-16 22:42:38 kowal + ccsdtq_lambda1_23_1_1_2.F,v 1.3 2005-12-16 22:42:28 + OFFSET_ccsdtq_lambda2_3_1.F,v 1.3 2005-12-16 22:42:2 + ccsdtq_lambda1_11_3.F,v 1.3 2005-12-16 22:42:21 kowa + ccsdtq_lambda3_10_1.F,v 1.3 2005-12-16 22:42:38 kowa + ccsdtq_lambda3_10_3_2.F,v 1.3 2005-12-16 22:42:38 ko + ccsdtq_lambda1_16_4.F,v 1.3 2005-12-16 22:42:23 kowa + ccsdtq_lambda1_7.F,v 1.3 2005-12-16 22:42:29 kowalsk + ccsdtq_lambda1_20_24_1.F,v 1.3 2005-12-16 22:42:26 k + OFFSET_ccsdtq_lambda1_16_6_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_18_1_1.F,v 1.3 2005-12-16 22:42:24 ko + OFFSET_ccsdtq_lambda2_29_2_1_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda2_3.F,v 1.3 2005-12-16 22:42:36 kowalsk + ccsdtq_lambda1_20_12.F,v 1.3 2005-12-16 22:42:24 kow + ccsdtq_lambda1_20_1_2_2.F,v 1.3 2005-12-16 22:42:25 + ccsdtq_lambda1_14_9_1.F,v 1.3 2005-12-16 22:42:23 ko + ccsdtq_lambda3_15_2.F,v 1.3 2005-12-16 22:42:39 kowa + ccsdtq_lambda3_22.F,v 1.3 2005-12-16 22:42:39 kowals + ccsdtq_lambda3_8_1.F,v 1.3 2005-12-16 22:42:40 kowal + ccsdtq_lambda2_13_2_3_1.F,v 1.3 2005-12-16 22:42:33 + OFFSET_ccsdtq_lambda2_30_2_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_20_9_1.F,v 1.3 2005-12-16 22:42:26 ko + OFFSET_ccsdtq_lambda2_24_1_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda2_18_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda1_9_6_2_1.F,v 1.3 2005-12-16 22: + OFFSET_ccsdtq_lambda1_14_12_1_1.F,v 1.3 2005-12-16 2 + ccsdtq_lambda2_4.F,v 1.3 2005-12-16 22:42:37 kowalsk + ccsdtq_lambda2_10_3_2.F,v 1.3 2005-12-16 22:42:31 ko + OFFSET_ccsdtq_lambda1_18_3_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_8_4_1.F,v 1.3 2005-12-16 22:42:30 kow + OFFSET_ccsdtq_lambda1_20_16_2_1_1.F,v 1.3 2005-12-16 + ccsdtq_lambda2_20_4_1.F,v 1.3 2005-12-16 22:42:34 ko + ccsdtq_lambda1_21_6_1_3.F,v 1.3 2005-12-16 22:42:27 + ccsdtq_lambda1_20_18_1.F,v 1.3 2005-12-16 22:42:25 k + ccsdtq_lambda1_8_8.F,v 1.3 2005-12-16 22:42:30 kowal + ccsdtq_lambda1_21_6_1_4.F,v 1.3 2005-12-16 22:42:27 + OFFSET_ccsdtq_lambda1_21_1_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_30_3_1_2.F,v 1.3 2005-12-16 22:42:37 + ccsdtq_lambda2_23_2_3.F,v 1.3 2005-12-16 22:42:35 ko + ccsdtq_lambda2_12_7_1.F,v 1.3 2005-12-16 22:42:32 ko + ccsdtq_lambda1_23_2_1.F,v 1.3 2005-12-16 22:42:28 ko + ccsdtq_lambda3_27_2_1.F,v 1.3 2005-12-16 22:42:40 ko + OFFSET_ccsdtq_lambda1_20_18_1_1.F,v 1.3 2005-12-16 2 + OFFSET_ccsdtq_lambda1_8_10_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_26_4.F,v 1.3 2005-12-16 22:42:36 kowa + ccsdtq_lambda2_23_5_1.F,v 1.3 2005-12-16 22:42:35 ko + OFFSET_ccsdtq_lambda1_23_2_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda3_10_6.F,v 1.3 2005-12-16 22:42:38 kowa + ccsdtq_lambda2_20.F,v 1.3 2005-12-16 22:42:34 kowals + ccsdtq_lambda1_2.F,v 1.3 2005-12-16 22:42:24 kowalsk + ccsdtq_lambda1_22_1.F,v 1.3 2005-12-16 22:42:27 kowa + ccsdtq_lambda1_20_15_2.F,v 1.3 2005-12-16 22:42:25 k + ccsdtq_lambda1_18_7_1_1.F,v 1.3 2005-12-16 22:42:24 + ccsdtq_lambda1_12_3.F,v 1.3 2005-12-16 22:42:21 kowa + ccsdtq_lambda1_16_1.F,v 1.3 2005-12-16 22:42:23 kowa + ccsdtq_lambda1_2_2.F,v 1.3 2005-12-16 22:42:28 kowal + ccsdtq_lambda1_2_2_2.F,v 1.3 2005-12-16 22:42:28 kow + OFFSET_ccsdtq_lambda3_19_4_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_20_13_1.F,v 1.3 2005-12-16 22:42:24 k + OFFSET_ccsdtq_lambda2_7_1.F,v 1.3 2005-12-16 22:42:2 + OFFSET_ccsdtq_lambda1_20_20_1.F,v 1.3 2005-12-16 22: + ccsdtq_lambda1_21_1_3.F,v 1.3 2005-12-16 22:42:26 ko + OFFSET_ccsdtq_lambda1_20_1_5_1.F,v 1.3 2005-12-16 22 + OFFSET_ccsdtq_lambda1_20_9_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_26_4_2_2.F,v 1.3 2005-12-16 22:42:36 + OFFSET_ccsdtq_lambda1_20_4_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda3_21_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda1_5_6_1.F,v 1.3 2005-12-16 22:42:29 kow + ccsdtq_lambda3_6_4_1.F,v 1.3 2005-12-16 22:42:40 kow + OFFSET_ccsdtq_lambda2_16_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda1_22_2_1.F,v 1.3 2005-12-16 22:42:28 ko + ccsdtq_lambda1_16_4_2.F,v 1.3 2005-12-16 22:42:23 ko + ccsdtq_lambda1_23_1_2.F,v 1.3 2005-12-16 22:42:28 ko + ccsdtq_lambda1_6_5_2.F,v 1.3 2005-12-16 22:42:29 kow + ccsdtq_lambda3_23_1.F,v 1.3 2005-12-16 22:42:40 kowa + OFFSET_ccsdtq_lambda2_30_1_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_8_13.F,v 1.3 2005-12-16 22:42:29 kowa + OFFSET_ccsdtq_lambda2_20_6_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda2_13_14_1.F,v 1.3 2005-12-16 22: + ccsdtq_lambda1_21_1_1.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda1_8_2_2.F,v 1.3 2005-12-16 22:42:30 kow + ccsdtq_lambda1_8_6_2_1.F,v 1.3 2005-12-16 22:42:30 k + ccsdtq_lambda1_20_23_1.F,v 1.3 2005-12-16 22:42:25 k + OFFSET_ccsdtq_lambda2_13_15_1.F,v 1.3 2005-12-16 22: + ccsdtq_lambda1_15_5_1.F,v 1.3 2005-12-16 22:42:23 ko + ccsdtq_lambda2_23_1_3.F,v 1.3 2005-12-16 22:42:35 ko + ccsdtq_lambda1_20_1_2_2_1.F,v 1.3 2005-12-16 22:42:2 + ccsdtq_lambda1_20_9.F,v 1.3 2005-12-16 22:42:26 kowa + ccsdtq_lambda1_8_14.F,v 1.3 2005-12-16 22:42:29 kowa + ccsdtq_lambda2_10_1.F,v 1.3 2005-12-16 22:42:31 kowa + OFFSET_ccsdtq_lambda1_14_4_4_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda1_15_6.F,v 1.3 2005-12-16 22:42:23 kowa + ccsdtq_lambda1_18_1_4_1.F,v 1.3 2005-12-16 22:42:24 + OFFSET_ccsdtq_lambda1_20_1_2_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda3_15.F,v 1.3 2005-12-16 22:42:39 kowals + OFFSET_ccsdtq_lambda1_20_20_1_1.F,v 1.3 2005-12-16 2 + ccsdtq_lambda2_10_2_4.F,v 1.3 2005-12-16 22:42:31 ko + ccsdtq_lambda1_3_3.F,v 1.3 2005-12-16 22:42:28 kowal + ccsdtq_lambda3_12_3_1.F,v 1.3 2005-12-16 22:42:39 ko + ccsdtq_lambda3_10_8.F,v 1.3 2005-12-16 22:42:38 kowa + ccsdtq_lambda1_20_5_3.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda1_5_2_2_2.F,v 1.3 2005-12-16 22:42:28 k + ccsdtq_lambda2_5.F,v 1.3 2005-12-16 22:42:37 kowalsk + ccsdtq_lambda3_19_4.F,v 1.3 2005-12-16 22:42:39 kowa + ccsdtq_lambda1_8_4_2.F,v 1.3 2005-12-16 22:42:30 kow + ccsdtq_lambda2_13_6_3.F,v 1.3 2005-12-16 22:42:34 ko + OFFSET_ccsdtq_lambda1_20_6_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_23_8_1.F,v 1.3 2005-12-16 22:42:35 ko + ccsdtq_lambda2_13_2_3.F,v 1.3 2005-12-16 22:42:33 ko + OFFSET_ccsdtq_lambda2_13_2_5_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda3_5.F,v 1.3 2005-12-16 22:42:40 kowalsk + ccsdtq_lambda2_13_1.F,v 1.3 2005-12-16 22:42:32 kowa + ccsdtq_lambda1_20_1_5_2.F,v 1.3 2005-12-16 22:42:25 + ccsdtq_lambda1_8_2_3_1.F,v 1.3 2005-12-16 22:42:30 k + ccsdtq_lambda3_13_3.F,v 1.3 2005-12-16 22:42:39 kowa + ccsdtq_lambda1_20_15_3_1_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda1_21_6_1_2.F,v 1.3 2005-12-16 22:42:27 + OFFSET_ccsdtq_lambda1_21_5_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_15_2.F,v 1.3 2005-12-16 22:42:23 kowa + OFFSET_ccsdtq_lambda2_23_7_1_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda3_8.F,v 1.3 2005-12-16 22:42:40 kowalsk + OFFSET_ccsdtq_lambda2_29_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda2_22_2.F,v 1.3 2005-12-16 22:42:35 kowa + ccsdtq_lambda1_3.F,v 1.3 2005-12-16 22:42:28 kowalsk + ccsdtq_lambda3_11_2_2_2.F,v 1.3 2005-12-16 22:42:38 + ccsdtq_lambda1_14_4_4.F,v 1.3 2005-12-16 22:42:22 ko + ccsdtq_lambda1_5_8.F,v 1.3 2005-12-16 22:42:29 kowal + ccsdtq_lambda2_26_1.F,v 1.3 2005-12-16 22:42:36 kowa + ccsdtq_lambda2_24_1_2.F,v 1.3 2005-12-16 22:42:36 ko + ccsdtq_lambda2_13_2_2_3.F,v 1.3 2005-12-16 22:42:33 + ccsdtq_lambda3_10_2.F,v 1.3 2005-12-16 22:42:38 kowa + ccsdtq_lambda3_16.F,v 1.3 2005-12-16 22:42:39 kowals + OFFSET_ccsdtq_lambda1_14_13_1.F,v 1.3 2005-12-16 22: + ccsdtq_lambda1_6_5.F,v 1.3 2005-12-16 22:42:29 kowal + ccsdtq_lambda3_13_2.F,v 1.3 2005-12-16 22:42:39 kowa + ccsdtq_lambda2_19_3.F,v 1.3 2005-12-16 22:42:34 kowa + ccsdtq_lambda2_23_2_4_1.F,v 1.3 2005-12-16 22:42:35 + ccsdtq_lambda2_30_3.F,v 1.3 2005-12-16 22:42:37 kowa + ccsdtq_lambda3_19.F,v 1.3 2005-12-16 22:42:39 kowals + OFFSET_ccsdtq_lambda3_12_6_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_6.F,v 1.3 2005-12-16 22:42:29 kowalsk + ccsdtq_lambda1_17.F,v 1.3 2005-12-16 22:42:24 kowals + ccsdtq_lambda3_26_2.F,v 1.3 2005-12-16 22:42:40 kowa + ccsdtq_lambda1_20_10.F,v 1.3 2005-12-16 22:42:24 kow + ccsdtq_lambda1_14_4_4_1.F,v 1.3 2005-12-16 22:42:22 + OFFSET_ccsdtq_lambda2_19_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda2_6_1.F,v 1.3 2005-12-16 22:42:38 kowal + ccsdtq_lambda1_7_2.F,v 1.3 2005-12-16 22:42:29 kowal + ccsdtq_lambda3_11_5_1.F,v 1.3 2005-12-16 22:42:38 ko + ccsdtq_lambda3_11_2_3.F,v 1.3 2005-12-16 22:42:38 ko + OFFSET_ccsdtq_lambda2_10_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda1_21_6_1_1.F,v 1.3 2005-12-16 22:42:27 + ccsdtq_lambda1_16_5.F,v 1.3 2005-12-16 22:42:23 kowa + ccsdtq_lambda2_23_5_2.F,v 1.3 2005-12-16 22:42:35 ko + OFFSET_ccsdtq_lambda3_11_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda1_22_2.F,v 1.3 2005-12-16 22:42:28 kowa + ccsdtq_lambda1_21_7_1.F,v 1.3 2005-12-16 22:42:27 ko + ccsdtq_lambda1_8_2_2_1.F,v 1.3 2005-12-16 22:42:30 k + ccsdtq_lambda2_29_2_1_1.F,v 1.3 2005-12-16 22:42:36 + ccsdtq_lambda1_20_1_4_1.F,v 1.3 2005-12-16 22:42:25 + ccsdtq_lambda2_31_1.F,v 1.3 2005-12-16 22:42:37 kowa + OFFSET_ccsdtq_lambda1_20_8_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_13_6_2_1.F,v 1.3 2005-12-16 22:42:34 + ccsdtq_lambda2_13_3_2.F,v 1.3 2005-12-16 22:42:33 ko + OFFSET_ccsdtq_lambda2_13_3_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda1_23_1_1_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda3_11_2_2.F,v 1.3 2005-12-16 22:42:38 ko + ccsdtq_lambda1_9_5_1.F,v 1.3 2005-12-16 22:42:30 kow + ccsdtq_lambda3_6_3.F,v 1.3 2005-12-16 22:42:40 kowal + OFFSET_ccsdtq_lambda2_12_3_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda3_6_4_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda2_30_4.F,v 1.3 2005-12-16 22:42:37 kowa + ccsdtq_lambda1_8_1.F,v 1.3 2005-12-16 22:42:29 kowal + ccsdtq_lambda2_12_3.F,v 1.3 2005-12-16 22:42:32 kowa + ccsdtq_lambda2_28_2_1.F,v 1.3 2005-12-16 22:42:36 ko + ccsdtq_lambda3_10_2_4.F,v 1.3 2005-12-16 22:42:38 ko + ccsdtq_lambda2_14.F,v 1.3 2005-12-16 22:42:34 kowals + OFFSET_ccsdtq_lambda2_26_4_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_18_2.F,v 1.3 2005-12-16 22:42:34 kowa + ccsdtq_lambda1_21_7.F,v 1.3 2005-12-16 22:42:27 kowa + ccsdtq_lambda1_19.F,v 1.3 2005-12-16 22:42:24 kowals + ccsdtq_lambda2_15.F,v 1.3 2005-12-16 22:42:34 kowals + ccsdtq_lambda1_16_6_1.F,v 1.3 2005-12-16 22:42:23 ko + OFFSET_ccsdtq_lambda3_2_1.F,v 1.3 2005-12-16 22:42:2 + OFFSET_ccsdtq_lambda3_13_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda1_21_1.F,v 1.3 2005-12-16 22:42:26 kowa + ccsdtq_lambda3_13.F,v 1.3 2005-12-16 22:42:39 kowals + ccsdtq_lambda1_5_5_1.F,v 1.3 2005-12-16 22:42:29 kow + ccsdtq_lambda1_20_7.F,v 1.3 2005-12-16 22:42:26 kowa + ccsdtq_lambda3_11_3_2.F,v 1.3 2005-12-16 22:42:38 ko + ccsdtq_lambda2_28_2.F,v 1.3 2005-12-16 22:42:36 kowa + ccsdtq_lambda1_16_4_3.F,v 1.3 2005-12-16 22:42:23 ko + 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2005-12-16 22:34:46 kowalski + ccsdt_density1.F,v 1.3 2005-12-16 22:34:46 kowalski + ccsdt_density1.F,v 1.3 2005-12-16 22:34:46 kowalski + ccsdt_density1.F,v 1.3 2005-12-16 22:34:46 kowalski + ccsdt_density1.F,v 1.3 2005-12-16 22:34:46 kowalski + ccsdt_density1.F,v 1.3 2005-12-16 22:34:46 kowalski + ccsdt_density1.F,v 1.3 2005-12-16 22:34:46 kowalski + ccsdt_density1.F,v 1.3 2005-12-16 22:34:46 kowalski + ccsdt_density1.F,v 1.3 2005-12-16 22:34:46 kowalski + ccsdt_density1.F,v 1.3 2005-12-16 22:34:46 kowalski + ccsdt_density1.F,v 1.3 2005-12-16 22:34:46 kowalski + ccsdt_density1.F,v 1.3 2005-12-16 22:34:46 kowalski + ccsdt_density1.F,v 1.3 2005-12-16 22:34:46 kowalski + ccsdt_density1.F,v 1.3 2005-12-16 22:34:46 kowalski + ccsdt_density1.F,v 1.3 2005-12-16 22:34:46 kowalski + OFFSET_ccsdt_lambda1_8_13_1.F,v 1.3 2005-12-16 22:34 + ccsdt_lambda1_8_2_4.F,v 1.3 2005-12-16 22:34:50 kowa + ccsdt_lambda1.F,v 1.4 2005-12-16 22:34:46 kowalski + ccsdt_lambda1_14_8_1_2.F,v 1.3 2005-12-16 22:34:47 k + ccsdt_lambda1_5_3_2.F,v 1.3 2005-12-16 22:34:49 kowa + OFFSET_ccsdt_lambda1_10_1.F,v 1.3 2005-12-16 22:34:4 + ccsdt_lambda2_8_2.F,v 1.3 2005-12-16 22:34:54 kowals + ccsdt_lambda1_9_1.F,v 1.3 2005-12-16 22:34:50 kowals + ccsdt_lambda1_5_5_2.F,v 1.3 2005-12-16 22:34:49 kowa + ccsdt_lambda1_8_7.F,v 1.3 2005-12-16 22:34:50 kowals + OFFSET_ccsdt_lambda1_14_7_1.F,v 1.3 2005-12-16 22:34 + ccsdt_lambda2_11_6.F,v 1.3 2005-12-16 22:34:52 kowal + OFFSET_ccsdt_lambda1_21_1_1.F,v 1.3 2005-12-16 22:34 + ccsdt_lambda1_14_3_3_2.F,v 1.3 2005-12-16 22:34:47 k + ccsdt_lambda2_5_2_1.F,v 1.3 2005-12-16 22:34:54 kowa + OFFSET_ccsdt_lambda2_6_1.F,v 1.3 2005-12-16 22:34:46 + ccsdt_lambda1_20.F,v 1.3 2005-12-16 22:34:48 kowalsk + ccsdt_lambda2_6_2.F,v 1.3 2005-12-16 22:34:54 kowals + ccsdt_lambda1_18_2_2.F,v 1.3 2005-12-16 22:34:48 kow + ccsdt_lambda1_18_1_2.F,v 1.3 2005-12-16 22:34:48 kow + ccsdt_lambda2_11_2_1.F,v 1.3 2005-12-16 22:34:52 kow + ccsdt_lambda2_20_1.F,v 1.3 2005-12-16 22:34:53 kowal + OFFSET_ccsdt_lambda2_26_2_1.F,v 1.3 2005-12-16 22:34 + ccsdt_lambda1_8_7_2.F,v 1.3 2005-12-16 22:34:50 kowa + ccsdt_lambda1_18_4.F,v 1.3 2005-12-16 22:34:48 kowal + ccsdt_lambda2_10.F,v 1.3 2005-12-16 22:34:52 kowalsk + ccsdt_lambda2_10_3_3.F,v 1.3 2005-12-16 22:34:52 kow + ccsdt_lambda1_18_1_4.F,v 1.3 2005-12-16 22:34:48 kow + OFFSET_ccsdt_lambda1_5_2_2_1.F,v 1.3 2005-12-16 22:3 + ccsdt_lambda2_1.F,v 1.3 2005-12-16 22:34:52 kowalski + ccsdt_lambda1_21_2.F,v 1.3 2005-12-16 22:34:48 kowal + ccsdt_lambda2_10_5.F,v 1.3 2005-12-16 22:34:52 kowal + ccsdt_lambda1_6_5.F,v 1.3 2005-12-16 22:34:49 kowals + OFFSET_ccsdt_lambda2_10_5_1.F,v 1.3 2005-12-16 22:34 + OFFSET_ccsdt_lambda2_26_1.F,v 1.3 2005-12-16 22:34:4 + OFFSET_ccsdt_lambda1_21_1.F,v 1.3 2005-12-16 22:34:4 + OFFSET_ccsdt_lambda2_18_1.F,v 1.3 2005-12-16 22:34:4 + OFFSET_ccsdt_lambda1_8_2_2_1.F,v 1.3 2005-12-16 22:3 + ccsdt_lambda1_9_5_2_2.F,v 1.3 2005-12-16 22:34:51 ko + ccsdt_lambda2_10_7.F,v 1.3 2005-12-16 22:34:52 kowal + ccsdt_lambda1_6_2.F,v 1.3 2005-12-16 22:34:49 kowals + ccsdt_lambda1_6_4_1.F,v 1.3 2005-12-16 22:34:49 kowa + OFFSET_ccsdt_lambda1_5_5_1.F,v 1.3 2005-12-16 22:34: + ccsdt_lambda2_23_2.F,v 1.3 2005-12-16 22:34:53 kowal + ccsdt_lambda2_12_7_1.F,v 1.3 2005-12-16 22:34:53 kow + ccsdt_lambda1_8_13_3.F,v 1.3 2005-12-16 22:34:50 kow + ccsdt_lambda1_8_6_3.F,v 1.3 2005-12-16 22:34:50 kowa + ccsdt_lambda1_11_3.F,v 1.3 2005-12-16 22:34:47 kowal + ccsdt_lambda1_7.F,v 1.3 2005-12-16 22:34:49 kowalski + ccsdt_lambda1_15.F,v 1.3 2005-12-16 22:34:47 kowalsk + ccsdt_lambda1_8_10_2.F,v 1.3 2005-12-16 22:34:49 kow + ccsdt_lambda1_14_9.F,v 1.3 2005-12-16 22:34:47 kowal + OFFSET_ccsdt_lambda1_15_3_1.F,v 1.3 2005-12-16 22:34 + ccsdt_lambda1_9_4.F,v 1.3 2005-12-16 22:34:51 kowals + ccsdt_lambda1_18_1_4_1.F,v 1.3 2005-12-16 22:34:48 k + ccsdt_lambda1_6_1.F,v 1.3 2005-12-16 22:34:49 kowals + ccsdt_lambda1_8_7_1.F,v 1.3 2005-12-16 22:34:50 kowa + ccsdt_lambda1_8_5.F,v 1.3 2005-12-16 22:34:50 kowals + ccsdt_lambda1_6_3_1.F,v 1.3 2005-12-16 22:34:49 kowa + ccsdt_lambda2_14.F,v 1.3 2005-12-16 22:34:53 kowalsk + ccsdt_lambda2_10_2_1.F,v 1.3 2005-12-16 22:34:52 kow + OFFSET_ccsdt_lambda2_20_1.F,v 1.3 2005-12-16 22:34:4 + ccsdt_lambda2_18_2.F,v 1.3 2005-12-16 22:34:53 kowal + ccsdt_lambda2_7_3.F,v 1.3 2005-12-16 22:34:54 kowals + ccsdt_lambda2_7_1.F,v 1.3 2005-12-16 22:34:54 kowals + ccsdt_lambda1_9_5_2.F,v 1.3 2005-12-16 22:34:51 kowa + ccsdt_lambda2_8_3.F,v 1.3 2005-12-16 22:34:54 kowals + ccsdt_lambda1_3_3_1.F,v 1.3 2005-12-16 22:34:49 kowa + ccsdt_lambda2_11_2_2_1.F,v 1.3 2005-12-16 22:34:52 k + ccsdt_lambda1_5_3_1.F,v 1.3 2005-12-16 22:34:49 kowa + ccsdt_lambda2_11_2_2.F,v 1.3 2005-12-16 22:34:52 kow + ccsdt_lambda1_9_5_2_1.F,v 1.3 2005-12-16 22:34:51 ko + ccsdt_lambda1_19.F,v 1.3 2005-12-16 22:34:48 kowalsk + ccsdt_lambda1_14_3_3.F,v 1.3 2005-12-16 22:34:47 kow + ccsdt_lambda1_17_1.F,v 1.3 2005-12-16 22:34:48 kowal + ccsdt_lambda1_10_1.F,v 1.3 2005-12-16 22:34:46 kowal + ccsdt_lambda1_9_4_2.F,v 1.3 2005-12-16 22:34:51 kowa + ccsdt_lambda2_3_2.F,v 1.3 2005-12-16 22:34:54 kowals + OFFSET_ccsdt_lambda1_3_3_1.F,v 1.3 2005-12-16 22:34: + ccsdt_lambda1_15_4.F,v 1.3 2005-12-16 22:34:47 kowal + OFFSET_ccsdt_lambda1_16_1.F,v 1.3 2005-12-16 22:34:4 + ccsdt_lambda2_3_1.F,v 1.3 2005-12-16 22:34:54 kowals + ccsdt_lambda1_21_2_1_1.F,v 1.3 2005-12-16 22:34:48 k + ccsdt_lambda1_8_3_2.F,v 1.3 2005-12-16 22:34:50 kowa + ccsdt_lambda1_8_6_1.F,v 1.3 2005-12-16 22:34:50 kowa + ccsdt_lambda1_8_12_3.F,v 1.3 2005-12-16 22:34:50 kow + ccsdt_lambda1_8_2_5_1.F,v 1.3 2005-12-16 22:34:50 ko + ccsdt_lambda2_13_3.F,v 1.3 2005-12-16 22:34:53 kowal + ccsdt_lambda2_15.F,v 1.3 2005-12-16 22:34:53 kowalsk + ccsdt_lambda1_18_5_1.F,v 1.3 2005-12-16 22:34:48 kow + ccsdt_lambda1_8_10_1.F,v 1.3 2005-12-16 22:34:49 kow + ccsdt_lambda1_14_8.F,v 1.3 2005-12-16 22:34:47 kowal + ccsdt_lambda1_5_2_3.F,v 1.3 2005-12-16 22:34:49 kowa + ccsdt_lambda1_3_3.F,v 1.3 2005-12-16 22:34:49 kowals + ccsdt_lambda2_11_5_1.F,v 1.3 2005-12-16 22:34:52 kow + ccsdt_lambda1_8_4_2_1.F,v 1.3 2005-12-16 22:34:50 ko + ccsdt_lambda1_5_6_1.F,v 1.3 2005-12-16 22:34:49 kowa + ccsdt_lambda1_8_2_2.F,v 1.3 2005-12-16 22:34:50 kowa + OFFSET_ccsdt_lambda1_18_6_1_1.F,v 1.3 2005-12-16 22: + ccsdt_lambda2_6_1.F,v 1.3 2005-12-16 22:34:54 kowals + OFFSET_ccsdt_lambda1_8_9_1.F,v 1.3 2005-12-16 22:34: + OFFSET_ccsdt_lambda1_8_6_2_1.F,v 1.3 2005-12-16 22:3 + OFFSET_ccsdt_lambda1_6_2_2_1.F,v 1.3 2005-12-16 22:3 + ccsdt_lambda1_6_2_2_2.F,v 1.3 2005-12-16 22:34:49 ko + ccsdt_lambda1_14_3_3_1.F,v 1.3 2005-12-16 22:34:47 k + ccsdt_lambda1_12_2.F,v 1.3 2005-12-16 22:34:47 kowal + OFFSET_ccsdt_lambda1_5_2_1.F,v 1.3 2005-12-16 22:34: + ccsdt_lambda1_3_1.F,v 1.3 2005-12-16 22:34:48 kowals + ccsdt_lambda1_14_5.F,v 1.3 2005-12-16 22:34:47 kowal + ccsdt_lambda2_10_6.F,v 1.3 2005-12-16 22:34:52 kowal + ccsdt_lambda1_7_2.F,v 1.3 2005-12-16 22:34:49 kowals + ccsdt_lambda2_10_2_2_1.F,v 1.3 2005-12-16 22:34:52 k + ccsdt_lambda2_19.F,v 1.3 2005-12-16 22:34:53 kowalsk + OFFSET_ccsdt_lambda2_2_1.F,v 1.3 2005-12-16 22:34:46 + ccsdt_lambda1_18_3.F,v 1.3 2005-12-16 22:34:48 kowal + ccsdt_lambda1_16_1.F,v 1.3 2005-12-16 22:34:47 kowal + ccsdt_lambda2_23_3.F,v 1.3 2005-12-16 22:34:53 kowal + ccsdt_lambda1_13_1.F,v 1.3 2005-12-16 22:34:47 kowal + ccsdt_lambda1_8_9_1.F,v 1.3 2005-12-16 22:34:50 kowa + OFFSET_ccsdt_lambda1_8_2_3_1.F,v 1.3 2005-12-16 22:3 + OFFSET_ccsdt_lambda1_11_1.F,v 1.3 2005-12-16 22:34:4 + ccsdt_lambda1_9.F,v 1.3 2005-12-16 22:34:50 kowalski + ccsdt_lambda2_10_5_2.F,v 1.3 2005-12-16 22:34:52 kow + ccsdt_lambda1_8_2_2_3.F,v 1.3 2005-12-16 22:34:50 ko + ccsdt_lambda1_18_1.F,v 1.3 2005-12-16 22:34:48 kowal + ccsdt_lambda1_5_2_2.F,v 1.3 2005-12-16 22:34:49 kowa + OFFSET_ccsdt_lambda1_8_12_1.F,v 1.3 2005-12-16 22:34 + ccsdt_lambda2_11_5_2.F,v 1.3 2005-12-16 22:34:52 kow + ccsdt_lambda2_2_1.F,v 1.3 2005-12-16 22:34:54 kowals + OFFSET_ccsdt_lambda1_8_7_1.F,v 1.3 2005-12-16 22:34: + ccsdt_lambda2_21_1.F,v 1.3 2005-12-16 22:34:53 kowal + ccsdt_lambda2_11_4_1.F,v 1.3 2005-12-16 22:34:52 kow + OFFSET_ccsdt_lambda1_15_1.F,v 1.3 2005-12-16 22:34:4 + ccsdt_lambda2_2_2.F,v 1.3 2005-12-16 22:34:54 kowals + ccsdt_lambda1_10.F,v 1.3 2005-12-16 22:34:46 kowalsk + ccsdt_lambda2_12_3.F,v 1.3 2005-12-16 22:34:53 kowal + ccsdt_lambda2_11.F,v 1.3 2005-12-16 22:34:52 kowalsk + ccsdt_lambda1_8_2_2_2.F,v 1.3 2005-12-16 22:34:50 ko + ccsdt_lambda1_2.F,v 1.3 2005-12-16 22:34:48 kowalski + OFFSET_ccsdt_lambda1_14_5_1.F,v 1.3 2005-12-16 22:34 + OFFSET_ccsdt_lambda2_15_1.F,v 1.3 2005-12-16 22:34:4 + OFFSET_ccsdt_lambda1_6_3_1.F,v 1.3 2005-12-16 22:34: + ccsdt_lambda2_5_2_2.F,v 1.3 2005-12-16 22:34:54 kowa + ccsdt_lambda1_11.F,v 1.3 2005-12-16 22:34:47 kowalsk + OFFSET_ccsdt_lambda2_11_5_1.F,v 1.3 2005-12-16 22:34 + ccsdt_lambda1_6_2_2.F,v 1.3 2005-12-16 22:34:49 kowa + ccsdt_lambda1_8_12_2.F,v 1.3 2005-12-16 22:34:50 kow + ccsdt_lambda2_3.F,v 1.3 2005-12-16 22:34:54 kowalski + OFFSET_ccsdt_lambda1_21_2_1.F,v 1.3 2005-12-16 22:34 + ccsdt_lambda2_16.F,v 1.3 2005-12-16 22:34:53 kowalsk + ccsdt_lambda2_22.F,v 1.3 2005-12-16 22:34:53 kowalsk + ccsdt_lambda2_11_2_3.F,v 1.3 2005-12-16 22:34:52 kow + OFFSET_ccsdt_lambda2_11_4_1.F,v 1.3 2005-12-16 22:34 + ccsdt_lambda1_6_5_1.F,v 1.3 2005-12-16 22:34:49 kowa + ccsdt_lambda1_16_2.F,v 1.3 2005-12-16 22:34:47 kowal + ccsdt_lambda2_11_3.F,v 1.3 2005-12-16 22:34:52 kowal + ccsdt_lambda1_8_5_2_1.F,v 1.3 2005-12-16 22:34:50 ko + ccsdt_lambda1_5_4.F,v 1.3 2005-12-16 22:34:49 kowals + OFFSET_ccsdt_lambda1_9_5_1.F,v 1.3 2005-12-16 22:34: + ccsdt_lambda2_24.F,v 1.3 2005-12-16 22:34:54 kowalsk + ccsdt_lambda2_19_3_1.F,v 1.3 2005-12-16 22:34:53 kow + OFFSET_ccsdt_lambda2_25_1.F,v 1.3 2005-12-16 22:34:4 + ccsdt_lambda1_9_6_1.F,v 1.3 2005-12-16 22:34:51 kowa + ccsdt_lambda1_1.F,v 1.3 2005-12-16 22:34:46 kowalski + OFFSET_ccsdt_lambda1_18_6_1.F,v 1.3 2005-12-16 22:34 + ccsdt_lambda1_21.F,v 1.3 2005-12-16 22:34:48 kowalsk + ccsdt_lambda1_8_1.F,v 1.3 2005-12-16 22:34:49 kowals + OFFSET_ccsdt_lambda2_8_1.F,v 1.3 2005-12-16 22:34:46 + ccsdt_lambda1_6_3_2.F,v 1.3 2005-12-16 22:34:49 kowa + ccsdt_lambda1_14_5_2.F,v 1.3 2005-12-16 22:34:47 kow + OFFSET_ccsdt_lambda1_8_14_1.F,v 1.3 2005-12-16 22:34 + ccsdt_lambda2_26.F,v 1.3 2005-12-16 22:34:54 kowalsk + ccsdt_lambda2_6_4.F,v 1.3 2005-12-16 22:34:54 kowals + OFFSET_ccsdt_lambda1_6_4_1.F,v 1.3 2005-12-16 22:34: + ccsdt_lambda1_8_2_2_2_2.F,v 1.3 2005-12-16 22:34:50 + ccsdt_lambda2_10_5_1.F,v 1.3 2005-12-16 22:34:52 kow + ccsdt_lambda1_6.F,v 1.3 2005-12-16 22:34:49 kowalski + ccsdt_lambda1_5_5_1.F,v 1.3 2005-12-16 22:34:49 kowa + OFFSET_ccsdt_lambda2_22_1.F,v 1.3 2005-12-16 22:34:4 + ccsdt_lambda2_23_2_2.F,v 1.3 2005-12-16 22:34:53 kow + ccsdt_lambda1_8_8.F,v 1.3 2005-12-16 22:34:50 kowals + ccsdt_lambda2_17_1.F,v 1.3 2005-12-16 22:34:53 kowal + ccsdt_lambda2_5_1.F,v 1.3 2005-12-16 22:34:54 kowals + OFFSET_ccsdt_lambda1_8_10_1.F,v 1.3 2005-12-16 22:34 + ccsdt_lambda2_11_1.F,v 1.3 2005-12-16 22:34:52 kowal + OFFSET_ccsdt_lambda1_8_3_1.F,v 1.3 2005-12-16 22:34: + ccsdt_lambda1_5_7.F,v 1.3 2005-12-16 22:34:49 kowals + ccsdt_lambda1_6_3.F,v 1.3 2005-12-16 22:34:49 kowals + ccsdt_lambda2_11_5.F,v 1.3 2005-12-16 22:34:52 kowal + ccsdt_lambda1_15_4_1.F,v 1.3 2005-12-16 22:34:47 kow + ccsdt_lambda1_3_2.F,v 1.3 2005-12-16 22:34:49 kowals + ccsdt_lambda1_8_14.F,v 1.3 2005-12-16 22:34:50 kowal + ccsdt_lambda1_14_7_1.F,v 1.3 2005-12-16 22:34:47 kow + OFFSET_ccsdt_lambda1_8_2_1.F,v 1.3 2005-12-16 22:34: + OFFSET_ccsdt_lambda2_23_1.F,v 1.3 2005-12-16 22:34:4 + ccsdt_lambda1_14_6_1.F,v 1.3 2005-12-16 22:34:47 kow + ccsdt_lambda1_8_2_3_2.F,v 1.3 2005-12-16 22:34:50 ko + ccsdt_lambda2_5_3.F,v 1.3 2005-12-16 22:34:54 kowals + ccsdt_lambda1_5_2.F,v 1.3 2005-12-16 22:34:49 kowals + ccsdt_lambda2_10_3.F,v 1.3 2005-12-16 22:34:52 kowal + ccsdt_lambda1_8_9.F,v 1.3 2005-12-16 22:34:50 kowals + ccsdt_lambda1_18_1_4_2.F,v 1.3 2005-12-16 22:34:48 k + OFFSET_ccsdt_lambda1_17_1.F,v 1.3 2005-12-16 22:34:4 + OFFSET_ccsdt_lambda2_19_4_1.F,v 1.3 2005-12-16 22:34 + OFFSET_ccsdt_lambda2_13_1.F,v 1.3 2005-12-16 22:34:4 + ccsdt_lambda1_14_9_1.F,v 1.3 2005-12-16 22:34:47 kow + ccsdt_lambda2_25_1_1.F,v 1.3 2005-12-16 22:34:54 kow + ccsdt_lambda1_14_5_1.F,v 1.3 2005-12-16 22:34:47 kow + OFFSET_ccsdt_lambda2_5_1.F,v 1.3 2005-12-16 22:34:46 + ccsdt_lambda1_8_2_2_1.F,v 1.3 2005-12-16 22:34:50 ko + ccsdt_lambda1_14_7.F,v 1.3 2005-12-16 22:34:47 kowal + ccsdt_lambda1_5_6_2.F,v 1.3 2005-12-16 22:34:49 kowa + ccsdt_lambda1_8_6_2_2.F,v 1.3 2005-12-16 22:34:50 ko + ccsdt_lambda1_15_2.F,v 1.3 2005-12-16 22:34:47 kowal + ccsdt_lambda1_12.F,v 1.3 2005-12-16 22:34:47 kowalsk + ccsdt_lambda1_5_2_1.F,v 1.3 2005-12-16 22:34:49 kowa + ccsdt_lambda1_5_3.F,v 1.3 2005-12-16 22:34:49 kowals + ccsdt_lambda2_11_7.F,v 1.3 2005-12-16 22:34:52 kowal + ccsdt_lambda1_14_4.F,v 1.3 2005-12-16 22:34:47 kowal + ccsdt_lambda1_8_2_3_1.F,v 1.3 2005-12-16 22:34:50 ko + ccsdt_lambda1_14_9_1_1.F,v 1.3 2005-12-16 22:34:47 k + ccsdt_lambda1_6_6.F,v 1.3 2005-12-16 22:34:49 kowals + ccsdt_lambda2_26_1_1.F,v 1.3 2005-12-16 22:34:54 kow + ccsdt_lambda2_15_2.F,v 1.3 2005-12-16 22:34:53 kowal + OFFSET_ccsdt_lambda2_11_1.F,v 1.3 2005-12-16 22:34:4 + ccsdt_lambda1_16_3_1.F,v 1.3 2005-12-16 22:34:48 kow + ccsdt_lambda1_8_5_2.F,v 1.3 2005-12-16 22:34:50 kowa + ccsdt_lambda1_8_12.F,v 1.3 2005-12-16 22:34:49 kowal + ccsdt_lambda2_12_4.F,v 1.3 2005-12-16 22:34:53 kowal + ccsdt_lambda1_15_1.F,v 1.3 2005-12-16 22:34:47 kowal + ccsdt_lambda1_2_4.F,v 1.3 2005-12-16 22:34:48 kowals + ccsdt_lambda1_6_4_2.F,v 1.3 2005-12-16 22:34:49 kowa + OFFSET_ccsdt_lambda1_14_1.F,v 1.3 2005-12-16 22:34:4 + OFFSET_ccsdt_lambda1_15_4_1.F,v 1.3 2005-12-16 22:34 + OFFSET_ccsdt_lambda2_12_7_1.F,v 1.3 2005-12-16 22:34 + OFFSET_ccsdt_lambda1_14_6_1.F,v 1.3 2005-12-16 22:34 + ccsdt_lambda1_18_3_2.F,v 1.3 2005-12-16 22:34:48 kow + OFFSET_ccsdt_lambda2_10_2_1.F,v 1.3 2005-12-16 22:34 + ccsdt_lambda1_18.F,v 1.3 2005-12-16 22:34:48 kowalsk + ccsdt_lambda1_8_2_2_2_1.F,v 1.3 2005-12-16 22:34:50 + ccsdt_lambda2_4.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda1_8_14_2.F,v 1.3 2005-12-16 22:34:50 kow + OFFSET_ccsdt_lambda2_7_1.F,v 1.3 2005-12-16 22:34:46 + ccsdt_lambda1_8.F,v 1.3 2005-12-16 22:34:49 kowalski + ccsdt_lambda2_10_2.F,v 1.3 2005-12-16 22:34:52 kowal + OFFSET_ccsdt_lambda1_16_4_1.F,v 1.3 2005-12-16 22:34 + ccsdt_lambda1_18_5.F,v 1.3 2005-12-16 22:34:48 kowal + OFFSET_ccsdt_lambda2_17_1.F,v 1.3 2005-12-16 22:34:4 + ccsdt_lambda1_9_4_1.F,v 1.3 2005-12-16 22:34:51 kowa + ccsdt_lambda2_24_1_1.F,v 1.3 2005-12-16 22:34:54 kow + ccsdt_lambda1_12_1.F,v 1.3 2005-12-16 22:34:47 kowal + ccsdt_lambda2_26_2.F,v 1.3 2005-12-16 22:34:54 kowal + ccsdt_lambda2_19_4_1.F,v 1.3 2005-12-16 22:34:53 kow + ccsdt_lambda1_9_6.F,v 1.3 2005-12-16 22:34:51 kowals + ccsdt_lambda1_11_2.F,v 1.3 2005-12-16 22:34:47 kowal + OFFSET_ccsdt_lambda2_23_3_1.F,v 1.3 2005-12-16 22:34 + ccsdt_lambda2_5.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda1_11_1.F,v 1.3 2005-12-16 22:34:47 kowal + ccsdt_lambda2_5_4.F,v 1.3 2005-12-16 22:34:54 kowals + ccsdt_lambda1_6_2_2_1.F,v 1.3 2005-12-16 22:34:49 ko + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + ccsdt_lambda3.F,v 1.3 2005-12-16 22:34:54 kowalski + OFFSET_ccsdt_lambda2_14_1.F,v 1.3 2005-12-16 22:34:4 + ccsdt_lambda2_15_1.F,v 1.3 2005-12-16 22:34:53 kowal + ccsdt_lambda2_11_3_2.F,v 1.3 2005-12-16 22:34:52 kow + ccsdt_lambda1_10_2.F,v 1.3 2005-12-16 22:34:46 kowal + ccsdt_lambda2_12_7.F,v 1.3 2005-12-16 22:34:53 kowal + ccsdt_lambda1_14_8_1_1.F,v 1.3 2005-12-16 22:34:47 k + OFFSET_ccsdt_lambda1_18_1_4_1.F,v 1.3 2005-12-16 22: + OFFSET_ccsdt_lambda2_26_1_1.F,v 1.3 2005-12-16 22:34 + OFFSET_ccsdt_lambda1_14_4_1.F,v 1.3 2005-12-16 22:34 + OFFSET_ccsdt_lambda1_5_1.F,v 1.3 2005-12-16 22:34:44 + ccsdt_lambda1_8_4_2.F,v 1.3 2005-12-16 22:34:50 kowa + ccsdt_lambda2_19_1.F,v 1.3 2005-12-16 22:34:53 kowal + ccsdt_lambda1_5_5.F,v 1.3 2005-12-16 22:34:49 kowals + ccsdt_lambda1_8_14_1.F,v 1.3 2005-12-16 22:34:50 kow + ccsdt_lambda1_18_1_1.F,v 1.3 2005-12-16 22:34:48 kow + ccsdt_lambda1_9_5_1.F,v 1.3 2005-12-16 22:34:51 kowa + OFFSET_ccsdt_lambda2_5_2_1.F,v 1.3 2005-12-16 22:34: + ccsdt_lambda1_21_1.F,v 1.3 2005-12-16 22:34:48 kowal + ccsdt_lambda1_8_12_1.F,v 1.3 2005-12-16 22:34:49 kow + OFFSET_ccsdt_lambda2_16_1.F,v 1.3 2005-12-16 22:34:4 + ccsdt_lambda1_21_1_1_1.F,v 1.3 2005-12-16 22:34:48 k + ccsdt_lambda1_15_3.F,v 1.3 2005-12-16 22:34:47 kowal + ccsdt_lambda1_8_10.F,v 1.3 2005-12-16 22:34:49 kowal + OFFSET_ccsdt_lambda2_6_4_1.F,v 1.3 2005-12-16 22:34: + ccsdt_lambda1_2_2.F,v 1.3 2005-12-16 22:34:48 kowals + ccsdt_lambda1_14_4_1.F,v 1.3 2005-12-16 22:34:47 kow + ccsdt_lambda2_10_1.F,v 1.3 2005-12-16 22:34:52 kowal + ccsdt_lambda2_26_1.F,v 1.3 2005-12-16 22:34:54 kowal + ccsdt_lambda2_12.F,v 1.3 2005-12-16 22:34:53 kowalsk + ccsdt_lambda2_10_2_3.F,v 1.3 2005-12-16 22:34:52 kow + ccsdt_lambda2_19_2.F,v 1.3 2005-12-16 22:34:53 kowal + ccsdt_lambda1_2_2_1.F,v 1.3 2005-12-16 22:34:48 kowa + ccsdt_lambda1_2_2_2.F,v 1.3 2005-12-16 22:34:48 kowa + OFFSET_ccsdt_lambda1_18_2_1.F,v 1.3 2005-12-16 22:34 + OFFSET_ccsdt_lambda1_12_1.F,v 1.3 2005-12-16 22:34:4 + ccsdt_lambda2_2.F,v 1.3 2005-12-16 22:34:53 kowalski + OFFSET_ccsdt_lambda1_8_6_1.F,v 1.3 2005-12-16 22:34: + ccsdt_lambda1_18_6_1_1.F,v 1.3 2005-12-16 22:34:48 k + OFFSET_ccsdt_lambda1_8_4_2_1.F,v 1.3 2005-12-16 22:3 + OFFSET_ccsdt_lambda2_24_1.F,v 1.3 2005-12-16 22:34:4 + OFFSET_ccsdt_lambda1_14_9_1.F,v 1.3 2005-12-16 22:34 + OFFSET_ccsdt_lambda1_8_5_2_1.F,v 1.3 2005-12-16 22:3 + OFFSET_ccsdt_lambda1_9_1.F,v 1.3 2005-12-16 22:34:45 + ccsdt_lambda2_10_2_2_2.F,v 1.3 2005-12-16 22:34:52 k + ccsdt_lambda1_8_13_2.F,v 1.3 2005-12-16 22:34:50 kow + OFFSET_ccsdt_lambda1_14_8_1.F,v 1.3 2005-12-16 22:34 + OFFSET_ccsdt_lambda1_14_3_3_1.F,v 1.3 2005-12-16 22: + ccsdt_lambda2_20.F,v 1.3 2005-12-16 22:34:53 kowalsk + ccsdt_lambda1_6_2_3.F,v 1.3 2005-12-16 22:34:49 kowa + ccsdt_lambda2_12_6.F,v 1.3 2005-12-16 22:34:53 kowal + OFFSET_ccsdt_lambda1_6_5_1.F,v 1.3 2005-12-16 22:34: + ccsdt_lambda2_24_1.F,v 1.3 2005-12-16 22:34:54 kowal + ccsdt_lambda2_11_2.F,v 1.3 2005-12-16 22:34:52 kowal + OFFSET_ccsdt_lambda1_9_4_1.F,v 1.3 2005-12-16 22:34: + ccsdt_lambda1_3.F,v 1.3 2005-12-16 22:34:48 kowalski + ccsdt_lambda2_14_2.F,v 1.3 2005-12-16 22:34:53 kowal + ccsdt_lambda1_18_2_1.F,v 1.3 2005-12-16 22:34:48 kow + ccsdt_lambda2_10_2_2.F,v 1.3 2005-12-16 22:34:52 kow + 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OFFSET_ccsdt_lr_beta_4_4_9_5_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_9_4_4.F,v 1.1 2008-09-17 04:46:42 + ccsdt_lr_beta_4_4_17_2_1.F,v 1.1 2008-09-17 04:45:28 + ccsdt_lr_beta_2_6_10_1.F,v 1.1 2008-09-17 04:42:30 j + ccsdt_lr_beta_2_8_1.F,v 1.1 2008-09-17 04:42:50 jham + ccsdt_lr_beta_2_9_1_1.F,v 1.1 2008-09-17 04:44:19 jh + ccsdt_lr_beta_2_8_27.F,v 1.1 2008-09-17 04:43:38 jha + ccsdt_lr_beta_4_4_9_4_1.F,v 1.1 2008-09-17 04:46:41 + ccsdt_lr_beta_3_1_2.F,v 1.1 2008-09-17 04:44:26 jham + OFFSET_ccsdt_lr_beta_2_8_15_4_3_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_2_8_31_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_1_3.F,v 1.1 2008-09-17 04:41:47 jham + ccsdt_lr_beta_4_4_17_7_1_1.F,v 1.1 2008-09-17 04:45: + ccsdt_lr_beta_4_4_17_6.F,v 1.1 2008-09-17 04:45:33 j + ccsdt_lr_beta_4_4_18_2_1.F,v 1.1 2008-09-17 04:45:41 + ccsdt_lr_beta_2_6_8_1.F,v 1.1 2008-09-17 04:42:47 jh + OFFSET_ccsdt_lr_beta_4_3_6_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_7.F,v 1.1 2008-09-17 04:46:31 jham + ccsdt_lr_beta_4_4_17_10_2_1.F,v 1.1 2008-09-17 04:45 + ccsdt_lr_beta_4_5.F,v 1.1 2008-09-17 04:46:50 jhammo + OFFSET_ccsdt_lr_beta_2_8_28_7_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_17_8_2_1.F,v 1.1 2008-09-17 04:45: + OFFSET_ccsdt_lr_beta_2_3_2_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_8_22.F,v 1.1 2008-09-17 04:43:16 jha + ccsdt_lr_beta_4_5_2_4_1.F,v 1.1 2008-09-17 04:46:56 + OFFSET_ccsdt_lr_beta_4_3_3_3_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_4_4_23_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_4_3_1.F,v 1.1 2008-09-17 04:44:03 + OFFSET_ccsdt_lr_beta_2_4_1_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_2_5_2_2.F,v 1.1 2008-09-17 04:44:50 + OFFSET_ccsdt_lr_beta_2_9_1.F,v 1.1 2008-09-17 04:40: + OFFSET_ccsdt_lr_beta_4_4_25_3_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_2_2.F,v 1.1 2008-09-17 04:46:22 jh + ccsdt_lr_beta_2_6_2.F,v 1.1 2008-09-17 04:42:40 jham + ccsdt_lr_beta_2_8_25_1_1.F,v 1.1 2008-09-17 04:43:34 + ccsdt_lr_beta_4_2_2_2.F,v 1.1 2008-09-17 04:44:44 jh + OFFSET_ccsdt_lr_beta_2_4_1.F,v 1.1 2008-09-17 04:39: + ccsdt_lr_beta_2_8_28_7_2.F,v 1.1 2008-09-17 04:43:48 + ccsdt_lr_beta_1_3_2.F,v 1.1 2008-09-17 04:41:32 jham + ccsdt_lr_beta_2_8_28_7_2_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_4_4_1_7_1.F,v 1.1 2008-09-17 04:45:54 + ccsdt_lr_beta_4_2_3_1_2.F,v 1.1 2008-09-17 04:44:45 + ccsdt_lr_beta_4_4_17_1_3.F,v 1.1 2008-09-17 04:45:26 + OFFSET_ccsdt_lr_beta_2_8_25_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_6_6.F,v 1.1 2008-09-17 04:42:44 jham + ccsdt_lr_beta_1_4.F,v 1.1 2008-09-17 04:41:39 jhammo + OFFSET_ccsdt_lr_beta_4_4_15_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_8_18_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_2_5_3_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_6_1_4_1.F,v 1.1 2008-09-17 04:42:40 + OFFSET_ccsdt_lr_beta_4_5_1_4_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_5_17_1_1.F,v 1.1 2008-09-17 04:42:18 + ccsdt_lr_beta_2_8_15_1_2_2.F,v 1.1 2008-09-17 04:42: + ccsdt_lr_beta_4_1.F,v 1.1 2008-09-17 04:44:35 jhammo + OFFSET_ccsdt_lr_beta_2_6_12_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_3_3_1_1.F,v 1.1 2008-09-17 04:44:59 + ccsdt_lr_beta_4_3_3_4_1.F,v 1.1 2008-09-17 04:45:01 + ccsdt_lr_beta_2_8_22_9_2_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_2_6_3_1.F,v 1.1 2008-09-17 04:42:41 jh + ccsdt_lr_beta_4_4_25_4.F,v 1.1 2008-09-17 04:46:16 j + OFFSET_ccsdt_lr_beta_4_5_2_2_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_9_12_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_6_1.F,v 1.1 2008-09-17 04:44:05 jh + ccsdt_lr_beta_3_1_1_3.F,v 1.1 2008-09-17 04:44:26 jh + ccsdt_lr_beta_2_5_15_2.F,v 1.1 2008-09-17 04:42:13 j + ccsdt_lr_beta_2_2_4_4.F,v 1.1 2008-09-17 04:41:55 jh + OFFSET_ccsdt_lr_beta_2_8_15_7_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_21.F,v 1.1 2008-09-17 04:43:14 jha + OFFSET_ccsdt_lr_beta_2_5_15_6_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_28_4.F,v 1.1 2008-09-17 04:43:44 j + ccsdt_lr_beta_2_3.F,v 1.1 2008-09-17 04:42:00 jhammo + ccsdt_lr_beta_2_9_12_3_1.F,v 1.1 2008-09-17 04:44:15 + OFFSET_ccsdt_lr_beta_2_7_1_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_5_4.F,v 1.1 2008-09-17 04:42:26 jham + ccsdt_lr_beta_2_5_16_2.F,v 1.1 2008-09-17 04:42:17 j + OFFSET_ccsdt_lr_beta_2_8_32_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_8_7_2.F,v 1.1 2008-09-17 04:44:06 jh + ccsdt_lr_beta_4_4_23_1_1.F,v 1.1 2008-09-17 04:46:06 + ccsdt_lr_beta_4_4.F,v 1.1 2008-09-17 04:45:09 jhammo + ccsdt_lr_beta_4_4_9_1_3_2.F,v 1.1 2008-09-17 04:46:3 + ccsdt_lr_beta_3_1_2_2.F,v 1.1 2008-09-17 04:44:27 jh + ccsdt_lr_beta_2_8_11.F,v 1.1 2008-09-17 04:42:51 jha + ccsdt_lr_beta_2_9_10_1.F,v 1.1 2008-09-17 04:44:10 j + OFFSET_ccsdt_lr_beta_4_4_9_9_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_17_1_2.F,v 1.1 2008-09-17 04:45:26 + ccsdt_lr_beta_2_5_6_1.F,v 1.1 2008-09-17 04:42:27 jh + ccsdt_lr_beta_2_8_3.F,v 1.1 2008-09-17 04:43:53 jham + ccsdt_lr_beta_2_8_2.F,v 1.1 2008-09-17 04:43:12 jham + OFFSET_ccsdt_lr_beta_4_4_8_1_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_1_1_1.F,v 1.1 2008-09-17 04:39: + OFFSET_ccsdt_lr_beta_2_8_19_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_5_2_4_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_12_1.F,v 1.1 2008-09-17 04:42:52 j + ccsdt_lr_beta_4_4_9_1_2.F,v 1.1 2008-09-17 04:46:37 + ccsdt_lr_beta_2_8_31_1.F,v 1.1 2008-09-17 04:43:55 j + OFFSET_ccsdt_lr_beta_1_3_7_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_8_24_1.F,v 1.1 2008-09-17 04:43:32 j + ccsdt_lr_beta_2_2_8_1.F,v 1.1 2008-09-17 04:41:58 jh + ccsdt_lr_beta_2_9_8_1.F,v 1.1 2008-09-17 04:44:23 jh + ccsdt_lr_beta_2_9_5.F,v 1.1 2008-09-17 04:44:21 jham + ccsdt_lr_beta_2_5_11_2.F,v 1.1 2008-09-17 04:42:10 j + ccsdt_lr_beta_2_9_12.F,v 1.1 2008-09-17 04:44:13 jha + ccsdt_lr_beta_4_4_20_1_1.F,v 1.1 2008-09-17 04:46:00 + OFFSET_ccsdt_lr_beta_2_8_21_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_2_5.F,v 1.1 2008-09-17 04:44:48 jham + ccsdt_lr_beta_4_4_9_4_4_1.F,v 1.1 2008-09-17 04:46:4 + ccsdt_lr_beta_2_9_11.F,v 1.1 2008-09-17 04:44:10 jha + OFFSET_ccsdt_lr_beta_4_4_1_6_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_4_4_13_3_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_6_5_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_8_17.F,v 1.1 2008-09-17 04:43:06 jha + ccsdt_lr_beta_2_8_23_1.F,v 1.1 2008-09-17 04:43:31 j + ccsdt_lr_beta_4_4_8_2.F,v 1.1 2008-09-17 04:46:33 jh + ccsdt_lr_beta_2_8_19_3_1.F,v 1.1 2008-09-17 04:43:11 + ccsdt_lr_beta_4_3_6_1.F,v 1.1 2008-09-17 04:45:08 jh + ccsdt_lr_beta_2_2_4_3.F,v 1.1 2008-09-17 04:41:55 jh + ccsdt_lr_beta_4_5_2_1.F,v 1.1 2008-09-17 04:46:54 jh + OFFSET_ccsdt_lr_beta_2_5_10_6_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_9_9_1.F,v 1.1 2008-09-17 04:46:49 + ccsdt_lr_beta_2_3_2.F,v 1.1 2008-09-17 04:42:00 jham + ccsdt_lr_beta_4_4_16_1.F,v 1.1 2008-09-17 04:45:22 j + ccsdt_lr_beta_2_6_15_1.F,v 1.1 2008-09-17 04:42:37 j + ccsdt_lr_beta_4_3_6_2.F,v 1.1 2008-09-17 04:45:09 jh + OFFSET_ccsdt_lr_beta_2_8_34_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_4_6.F,v 1.1 2008-09-17 04:46:29 jham + ccsdt_lr_beta_2_8_22_8_2.F,v 1.1 2008-09-17 04:43:28 + ccsdt_lr_beta_4_4_9_9_2_1.F,v 1.1 2008-09-17 04:46:5 + ccsdt_lr_beta_2_8_15_4_1.F,v 1.1 2008-09-17 04:42:59 + ccsdt_lr_beta_4_4_25_4_1_1.F,v 1.1 2008-09-17 04:46: + ccsdt_lr_beta_2_5_17.F,v 1.1 2008-09-17 04:42:18 jha + OFFSET_ccsdt_lr_beta_4_3_1.F,v 1.1 2008-09-17 04:40: + ccsdt_lr_beta_1_2.F,v 1.1 2008-09-17 04:41:31 jhammo + OFFSET_ccsdt_lr_beta_2_8_4_3_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_21_1_1.F,v 1.1 2008-09-17 04:43:15 + ccsdt_lr_beta_4_4_15.F,v 1.1 2008-09-17 04:45:20 jha + ccsdt_lr_beta_4_4_9_4_2.F,v 1.1 2008-09-17 04:46:41 + ccsdt_lr_beta_4_4_1_8.F,v 1.1 2008-09-17 04:45:55 jh + ccsdt_lr_beta_4_4_6_1_1.F,v 1.1 2008-09-17 04:46:30 + OFFSET_ccsdt_lr_beta_2_2_9_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_9_7_2.F,v 1.1 2008-09-17 04:46:46 + OFFSET_ccsdt_lr_beta_4_4_13_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_10.F,v 1.1 2008-09-17 04:45:10 jha + ccsdt_lr_beta_4_4_17_7_2_1.F,v 1.1 2008-09-17 04:45: + ccsdt_lr_beta_4_3_2_2.F,v 1.1 2008-09-17 04:44:57 jh + ccsdt_lr_beta_4_4_1_1_4_2.F,v 1.1 2008-09-17 04:45:4 + ccsdt_lr_beta_4_5_1_4_1.F,v 1.1 2008-09-17 04:46:53 + ccsdt_lr_beta_4_3_4_5.F,v 1.1 2008-09-17 04:45:05 jh + ccsdt_lr_beta_4_4_1_2_1.F,v 1.1 2008-09-17 04:45:48 + OFFSET_ccsdt_lr_beta_4_4_12_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_1_3_7_2.F,v 1.1 2008-09-17 04:41:38 jh + ccsdt_lr_beta_4_4_20_2_1.F,v 1.1 2008-09-17 04:46:01 + OFFSET_ccsdt_lr_beta_2_8_15_8_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_8_18_1.F,v 1.1 2008-09-17 04:43:08 j + ccsdt_lr_beta_4_4_9_3_1.F,v 1.1 2008-09-17 04:46:40 + ccsdt_lr_beta_2_8_28_1_4.F,v 1.1 2008-09-17 04:43:42 + OFFSET_ccsdt_lr_beta_3_1_5_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_9_5_1.F,v 1.1 2008-09-17 04:46:44 + ccsdt_lr_beta_4_4_19_1.F,v 1.1 2008-09-17 04:45:41 j + ccsdt_lr_beta_2_8_21_2_1.F,v 1.1 2008-09-17 04:43:15 + OFFSET_ccsdt_lr_beta_2_2_1_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_4_25_4_2.F,v 1.1 2008-09-17 04:46:17 + ccsdt_lr_beta_4_4_17_9_2.F,v 1.1 2008-09-17 04:45:38 + ccsdt_lr_beta_4_4_2_1.F,v 1.1 2008-09-17 04:46:21 jh + OFFSET_ccsdt_lr_beta_2_8_28_4_3_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_1_3_3_3.F,v 1.1 2008-09-17 04:41:34 jh + OFFSET_ccsdt_lr_beta_2_2_1.F,v 1.1 2008-09-17 04:39: + ccsdt_lr_beta_4_2_4_1.F,v 1.1 2008-09-17 04:44:47 jh + ccsdt_lr_beta_2_3_3_1.F,v 1.1 2008-09-17 04:42:01 jh + ccsdt_lr_beta_4_3_2_1.F,v 1.1 2008-09-17 04:44:57 jh + OFFSET_ccsdt_lr_beta_4_4_17_10_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_4_3_3_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_32_1.F,v 1.1 2008-09-17 04:43:58 j + ccsdt_lr_beta_4_4_22_2_1.F,v 1.1 2008-09-17 04:46:05 + ccsdt_lr_beta_4_5_2_3.F,v 1.1 2008-09-17 04:46:55 jh + ccsdt_lr_beta_2_8_2_1.F,v 1.1 2008-09-17 04:43:51 jh + OFFSET_ccsdt_lr_beta_1_3_5_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_8_23_1_1.F,v 1.1 2008-09-17 04:43:31 + ccsdt_lr_beta_2_4_4.F,v 1.1 2008-09-17 04:42:05 jham + OFFSET_ccsdt_lr_beta_2_8_32_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_8_27_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_4_4_1_9_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_1_2_3.F,v 1.1 2008-09-17 04:41:47 jh + ccsdt_lr_beta_4_4_13_1.F,v 1.1 2008-09-17 04:45:15 j + ccsdt_lr_beta_2_8_20.F,v 1.1 2008-09-17 04:43:13 jha + ccsdt_lr_beta_2_5.F,v 1.1 2008-09-17 04:42:05 jhammo + ccsdt_lr_beta_4_2_2_2_1.F,v 1.1 2008-09-17 04:44:44 + ccsdt_lr_beta_4_3_4_1_1.F,v 1.1 2008-09-17 04:45:03 + OFFSET_ccsdt_lr_beta_2_8_22_10_1_1.F,v 1.1 2008-09-1 + OFFSET_ccsdt_lr_beta_2_6_1_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_3_5_2_1.F,v 1.1 2008-09-17 04:45:08 + OFFSET_ccsdt_lr_beta_4_3_4_3_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_8_34_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_2_2_1.F,v 1.1 2008-09-17 04:41:53 jh + ccsdt_lr_beta_2_6_10.F,v 1.1 2008-09-17 04:42:30 jha + OFFSET_ccsdt_lr_beta_1_3_1.F,v 1.1 2008-09-17 04:39: + ccsdt_lr_beta_2_5_18_2_1.F,v 1.1 2008-09-17 04:42:20 + ccsdt_lr_beta_2_6_2_1.F,v 1.1 2008-09-17 04:42:41 jh + ccsdt_lr_beta_4_3_5_1_1.F,v 1.1 2008-09-17 04:45:07 + OFFSET_ccsdt_lr_beta_3_1_4_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_23_2.F,v 1.1 2008-09-17 04:46:07 j + ccsdt_lr_beta_2_8_18.F,v 1.1 2008-09-17 04:43:08 jha + ccsdt_lr_beta_2_8_22_8_1_2.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_4_5_1_3.F,v 1.1 2008-09-17 04:46:52 jh + OFFSET_ccsdt_lr_beta_2_9_11_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_9_10_2.F,v 1.1 2008-09-17 04:46:36 + ccsdt_lr_beta_2_5_15_6.F,v 1.1 2008-09-17 04:42:16 j + ccsdt_lr_beta_2_6_13.F,v 1.1 2008-09-17 04:42:33 jha + ccsdt_lr_beta_4_4_9_1_4_2.F,v 1.1 2008-09-17 04:46:3 + OFFSET_ccsdt_lr_beta_4_2_1_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_1_10_2_1.F,v 1.1 2008-09-17 04:45: + ccsdt_lr_beta_4_4_25_6.F,v 1.1 2008-09-17 04:46:20 j + ccsdt_lr_beta_2_9_9.F,v 1.1 2008-09-17 04:44:24 jham + OFFSET_ccsdt_lr_beta_2_6_14_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_15_1_3_1.F,v 1.1 2008-09-17 04:42: + OFFSET_ccsdt_lr_beta_4_2_4_2_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_6_11_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_8_29.F,v 1.1 2008-09-17 04:43:49 jha + ccsdt_lr_beta_2_6_15_2.F,v 1.1 2008-09-17 04:42:37 j + OFFSET_ccsdt_lr_beta_4_4_9_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_5_17_2.F,v 1.1 2008-09-17 04:42:18 j + ccsdt_lr_beta_2_5_10_4.F,v 1.1 2008-09-17 04:42:08 j + ccsdt_lr_beta_2_8_15_5.F,v 1.1 2008-09-17 04:43:01 j + OFFSET_ccsdt_lr_beta_4_4_16_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_15_4_3_2.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_2_8_33_1_1.F,v 1.1 2008-09-17 04:43:59 + ccsdt_lr_beta_4_4_11_1.F,v 1.1 2008-09-17 04:45:12 j + ccsdt_lr_beta_2_8_25_2_1.F,v 1.1 2008-09-17 04:43:35 + ccsdt_lr_beta_4_3_2_2_1.F,v 1.1 2008-09-17 04:44:58 + OFFSET_ccsdt_lr_beta_2_9_7_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_lr_beta_1_3_8_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_8_9_2.F,v 1.1 2008-09-17 04:44:09 jh + ccsdt_lr_beta_2_8_30_2_1.F,v 1.1 2008-09-17 04:43:54 + ccsdt_lr_beta_4_3_3_4.F,v 1.1 2008-09-17 04:45:00 jh + ccsdt_lr_beta_4_4_1_7.F,v 1.1 2008-09-17 04:45:53 jh + ccsdt_lr_beta_2_9_13_2.F,v 1.1 2008-09-17 04:44:17 j + ccsdt_lr_beta_4_4_17_1_4_2.F,v 1.1 2008-09-17 04:45: + ccsdt_lr_beta_2_8_17_1.F,v 1.1 2008-09-17 04:43:06 j + ccsdt_lr_beta_4_4_21_4.F,v 1.1 2008-09-17 04:46:03 j + ccsdt_lr_beta_4_2_3_2_2.F,v 1.1 2008-09-17 04:44:46 + ccsdt_lr_beta_2_5_3_7_1.F,v 1.1 2008-09-17 04:42:25 + OFFSET_ccsdt_lr_beta_4_4_1_7_1_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_2_8_22_5_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_2_3_1_1.F,v 1.1 2008-09-17 04:44:45 + ccsdt_lr_beta_3_1_3_1.F,v 1.1 2008-09-17 04:44:28 jh + ccsdt_lr_beta_2_8_11_1.F,v 1.1 2008-09-17 04:42:51 j + ccsdt_lr_beta_4_4_9_5.F,v 1.1 2008-09-17 04:46:43 jh + ccsdt_lr_beta_2_8_22_5.F,v 1.1 2008-09-17 04:43:24 j + OFFSET_ccsdt_lr_beta_2_5_10_4_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_8_16_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_25_4_2_1.F,v 1.1 2008-09-17 04:46: + ccsdt_lr_beta_4_4_1_9_1_1.F,v 1.1 2008-09-17 04:45:5 + OFFSET_ccsdt_lr_beta_2_5_3_3_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_28_1_4_2.F,v 1.1 2008-09-17 04:43: + OFFSET_ccsdt_lr_beta_3_1_3_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_8_34_2.F,v 1.1 2008-09-17 04:44:01 j + ccsdt_lr_beta_4_1_1_1.F,v 1.1 2008-09-17 04:44:36 jh + OFFSET_ccsdt_lr_beta_4_2_3_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_19_2_1.F,v 1.1 2008-09-17 04:43:10 + OFFSET_ccsdt_lr_beta_4_2_2_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_2_1_1.F,v 1.1 2008-09-17 04:41:51 jh + ccsdt_lr_beta_4_3_1_6_1.F,v 1.1 2008-09-17 04:44:56 + ccsdt_lr_beta_2_8_4_3.F,v 1.1 2008-09-17 04:44:03 jh + ccsdt_lr_beta_4_4_17_3.F,v 1.1 2008-09-17 04:45:28 j + ccsdt_lr_beta_4_2_2_1.F,v 1.1 2008-09-17 04:44:43 jh + ccsdt_lr_beta_4_4_15_1_1.F,v 1.1 2008-09-17 04:45:20 + ccsdt_lr_beta_2_4_2_2.F,v 1.1 2008-09-17 04:42:04 jh + OFFSET_ccsdt_lr_beta_4_4_25_6_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_5_15_3_1.F,v 1.1 2008-09-17 04:42:14 + ccsdt_lr_beta_2_6_5_1.F,v 1.1 2008-09-17 04:42:43 jh + ccsdt_lr_beta_2_8_5_1.F,v 1.1 2008-09-17 04:44:05 jh + ccsdt_lr_beta_2_6_3_2.F,v 1.1 2008-09-17 04:42:42 jh + OFFSET_ccsdt_lr_beta_2_8_22_8_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_9_13_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_4_2_3_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_5_1.F,v 1.1 2008-09-17 04:42:06 jham + OFFSET_ccsdt_lr_beta_4_3_4_6_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_9_6_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_15_2.F,v 1.1 2008-09-17 04:45:21 j + OFFSET_ccsdt_lr_beta_3_1_1_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_lr_beta_4_3_1_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_2_5_1_2.F,v 1.1 2008-09-17 04:44:49 + ccsdt_lr_beta_1_3_5_1.F,v 1.1 2008-09-17 04:41:36 jh + ccsdt_lr_beta_4_4_9_8_2.F,v 1.1 2008-09-17 04:46:48 + OFFSET_ccsdt_lr_beta_4_1_1.F,v 1.1 2008-09-17 04:40: + OFFSET_ccsdt_lr_beta_4_4_25_3_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_9_4_4_2.F,v 1.1 2008-09-17 04:46:4 + OFFSET_ccsdt_lr_beta_2_8_15_5_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_3_1_4_1.F,v 1.1 2008-09-17 04:44:29 jh + OFFSET_ccsdt_lr_beta_2_8_1_1.F,v 1.1 2008-09-17 04:3 + OFFSET_ccsdt_lr_beta_2_5_15_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_4_4_24_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_6_2.F,v 1.1 2008-09-17 04:46:30 jh + OFFSET_ccsdt_lr_beta_4_4_11_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_4_18_1_1.F,v 1.1 2008-09-17 04:45:40 + ccsdt_lr_beta_4_4_13.F,v 1.1 2008-09-17 04:45:15 jha + ccsdt_lr_beta_4_2_4_1_1.F,v 1.1 2008-09-17 04:44:47 + ccsdt_lr_beta_2_5_3_1.F,v 1.1 2008-09-17 04:42:22 jh + OFFSET_ccsdt_lr_beta_4_4_17_9_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_8_15_8_2_1.F,v 1.1 2008-09-17 04:43: + OFFSET_ccsdt_lr_beta_4_3_4_1_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_8_33_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_5_3_2_1.F,v 1.1 2008-09-17 04:46:58 + ccsdt_lr_beta_2_8_15_4_3_1.F,v 1.1 2008-09-17 04:43: + OFFSET_ccsdt_lr_beta_2_8_29_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_9_1.F,v 1.1 2008-09-17 04:46:34 jh + ccsdt_lr_beta_2_2_1_4.F,v 1.1 2008-09-17 04:41:52 jh + ccsdt_lr_beta_2_9_5_1.F,v 1.1 2008-09-17 04:44:21 jh + ccsdt_lr_beta_4_4_9_2_1.F,v 1.1 2008-09-17 04:46:39 + ccsdt_lr_beta_2_5_15_1_1.F,v 1.1 2008-09-17 04:42:13 + ccsdt_lr_beta_4_4_25_6_1.F,v 1.1 2008-09-17 04:46:20 + ccsdt_lr_beta_2_8_28_8_1_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_4_5_3_4.F,v 1.1 2008-09-17 04:46:59 jh + OFFSET_ccsdt_lr_beta_4_4_1_4_3_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_5_1_1.F,v 1.1 2008-09-17 04:42:20 jh + OFFSET_ccsdt_lr_beta_2_8_22_3_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_9_11_4_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_28_3_1.F,v 1.1 2008-09-17 04:43:43 + OFFSET_ccsdt_lr_beta_4_4_1_5_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_3_1_1.F,v 1.1 2008-09-17 04:40: + ccsdt_lr_beta_2_8_16_2_1.F,v 1.1 2008-09-17 04:43:06 + ccsdt_lr_beta_2_3_4_1.F,v 1.1 2008-09-17 04:42:02 jh + ccsdt_lr_beta_4_4_1_9_1.F,v 1.1 2008-09-17 04:45:57 + ccsdt_lr_beta_2_8_23_2_1.F,v 1.1 2008-09-17 04:43:32 + OFFSET_ccsdt_lr_beta_4_3_4_5_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_5_3_4_1.F,v 1.1 2008-09-17 04:46:59 + OFFSET_ccsdt_lr_beta_4_4_1.F,v 1.1 2008-09-17 04:40: + ccsdt_lr_beta_2_8_30.F,v 1.1 2008-09-17 04:43:53 jha + ccsdt_lr_beta_4_4_17_9.F,v 1.1 2008-09-17 04:45:37 j + OFFSET_ccsdt_lr_beta_4_4_5_3_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_8_15_1_2_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_4_1_1_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_9_12_4.F,v 1.1 2008-09-17 04:44:15 j + OFFSET_ccsdt_lr_beta_2_8_27_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_2_4_1.F,v 1.1 2008-09-17 04:43:52 + ccsdt_lr_beta_2_8_24_2_1.F,v 1.1 2008-09-17 04:43:33 + ccsdt_lr_beta_2_8_15_1_3_2.F,v 1.1 2008-09-17 04:42: + ccsdt_lr_beta_4_4_13_2_1.F,v 1.1 2008-09-17 04:45:16 + ccsdt_lr_beta_2_9_9_1.F,v 1.1 2008-09-17 04:44:24 jh + OFFSET_ccsdt_lr_beta_4_4_24_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_1_3_8.F,v 1.1 2008-09-17 04:41:38 jham + ccsdt_lr_beta_4_4_25_3_2_2.F,v 1.1 2008-09-17 04:46: + ccsdt_lr_beta_2_8_19_4.F,v 1.1 2008-09-17 04:43:11 j + ccsdt_lr_beta_4_4_17_8_1_1.F,v 1.1 2008-09-17 04:45: + ccsdt_lr_beta_2_8_14.F,v 1.1 2008-09-17 04:42:54 jha + ccsdt_lr_beta_3_1.F,v 1.1 2008-09-17 04:44:25 jhammo + OFFSET_ccsdt_lr_beta_2_8_16_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_6_2_1.F,v 1.1 2008-09-17 04:3 + OFFSET_ccsdt_lr_beta_4_3_3_6_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_15_4_2_2.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_2_8_22_7_1.F,v 1.1 2008-09-17 04:43:26 + ccsdt_lr_beta_2_5_5.F,v 1.1 2008-09-17 04:42:26 jham + OFFSET_ccsdt_lr_beta_4_4_25_5_2_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_2_8_26_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_8_2_3_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_28_6.F,v 1.1 2008-09-17 04:43:46 j + ccsdt_lr_beta_2_1_6_1.F,v 1.1 2008-09-17 04:41:50 jh + OFFSET_ccsdt_lr_beta_2_8_27_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_4_15_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_4_1_8_1_1.F,v 1.1 2008-09-17 04:45:5 + ccsdt_lr_beta_4_4_17_4_4_2.F,v 1.1 2008-09-17 04:45: + ccsdt_lr_beta_3_1_1.F,v 1.1 2008-09-17 04:44:25 jham + ccsdt_lr_beta_2_2_3.F,v 1.1 2008-09-17 04:41:53 jham + OFFSET_ccsdt_lr_beta_2_8_15_8_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_5_18_1.F,v 1.1 2008-09-17 04:42:19 j + ccsdt_lr_beta_4_4_1_10_1.F,v 1.1 2008-09-17 04:45:43 + OFFSET_ccsdt_lr_beta_2_8_7_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_1_3_2.F,v 1.1 2008-09-17 04:44:40 jh + OFFSET_ccsdt_lr_beta_4_4_13_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_4_5_2.F,v 1.1 2008-09-17 04:46:27 jh + ccsdt_lr_beta_2_1_1_3.F,v 1.1 2008-09-17 04:41:46 jh + ccsdt_lr_beta_2_8_22_4_3_2.F,v 1.1 2008-09-17 04:43: + OFFSET_ccsdt_lr_beta_4_4_9_10_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_8_28_2_1.F,v 1.1 2008-09-17 04:43:43 + OFFSET_ccsdt_lr_beta_2_5_17_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_18_2_1.F,v 1.1 2008-09-17 04:43:09 + ccsdt_lr_beta_2_9_2_1.F,v 1.1 2008-09-17 04:44:19 jh + OFFSET_ccsdt_lr_beta_2_1_2_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_4_1.F,v 1.1 2008-09-17 04:42:02 jham + OFFSET_ccsdt_lr_beta_4_4_5_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_lr_beta_4_4_18_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_4_4_25_4_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_3_1_1_2.F,v 1.1 2008-09-17 04:44:26 jh + ccsdt_lr_beta_4_1_1_2_1.F,v 1.1 2008-09-17 04:44:37 + ccsdt_lr_beta_2_4_1_1.F,v 1.1 2008-09-17 04:42:03 jh + ccsdt_lr_beta_4_4_25_4_1.F,v 1.1 2008-09-17 04:46:16 + OFFSET_ccsdt_lr_beta_2_8_3_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_8_22_9.F,v 1.1 2008-09-17 04:43:29 j + ccsdt_lr_beta_4_4_1_1_2.F,v 1.1 2008-09-17 04:45:45 + OFFSET_ccsdt_lr_beta_4_3_2_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_23_1.F,v 1.1 2008-09-17 04:46:06 j + OFFSET_ccsdt_lr_beta_2_6_13_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_5_9_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_2_2_1_1.F,v 1.1 2008-09-17 04:44:44 + OFFSET_ccsdt_lr_beta_2_8_28_8_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_17_5.F,v 1.1 2008-09-17 04:45:32 j + OFFSET_ccsdt_lr_beta_2_8_22_10_2_1.F,v 1.1 2008-09-1 + OFFSET_ccsdt_lr_beta_4_3_2_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_34_1_1.F,v 1.1 2008-09-17 04:44:01 + ccsdt_lr_beta_2_1_2_2.F,v 1.1 2008-09-17 04:41:47 jh + ccsdt_lr_beta_4_4_5_1.F,v 1.1 2008-09-17 04:46:26 jh + ccsdt_lr_beta_4_2_3.F,v 1.1 2008-09-17 04:44:44 jham + ccsdt_lr_beta_4_4_1_1_3_1.F,v 1.1 2008-09-17 04:45:4 + OFFSET_ccsdt_lr_beta_2_8_24_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_14_1.F,v 1.1 2008-09-17 04:42:54 j + OFFSET_ccsdt_lr_beta_2_9_13_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_24_1.F,v 1.1 2008-09-17 04:46:08 j + ccsdt_lr_beta_4_4_13_4.F,v 1.1 2008-09-17 04:45:17 j + ccsdt_lr_beta_2_4_1_2.F,v 1.1 2008-09-17 04:42:03 jh + OFFSET_ccsdt_lr_beta_4_3_3_5_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_2_5_1.F,v 1.1 2008-09-17 04:44:49 jh + ccsdt_lr_beta_2_5_10_7.F,v 1.1 2008-09-17 04:42:09 j + ccsdt_lr_beta_2_6_1_3_2.F,v 1.1 2008-09-17 04:42:39 + OFFSET_ccsdt_lr_beta_4_4_17_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_4_17_6_1.F,v 1.1 2008-09-17 04:45:33 + OFFSET_ccsdt_lr_beta_2_8_9_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_9_8_1.F,v 1.1 2008-09-17 04:46:47 + ccsdt_lr_beta_2_8_22_5_1.F,v 1.1 2008-09-17 04:43:24 + ccsdt_lr_beta_2_8_1_2.F,v 1.1 2008-09-17 04:43:12 jh + ccsdt_lr_beta_4_4_1_4_3_1.F,v 1.1 2008-09-17 04:45:5 + ccsdt_lr_beta_2_5_8_1.F,v 1.1 2008-09-17 04:42:28 jh + OFFSET_ccsdt_lr_beta_2_8_28_1_4_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_5_3.F,v 1.1 2008-09-17 04:42:22 jham + ccsdt_lr_beta_2_8_15_1_2.F,v 1.1 2008-09-17 04:42:56 + ccsdt_lr_beta_4_2_1_1_1.F,v 1.1 2008-09-17 04:44:41 + OFFSET_ccsdt_lr_beta_2_2_4_1.F,v 1.1 2008-09-17 04:3 + OFFSET_ccsdt_lr_beta_1_3_4_1.F,v 1.1 2008-09-17 04:3 + OFFSET_ccsdt_lr_beta_4_4_17_10_1_1.F,v 1.1 2008-09-1 + ccsdt_lr_beta_2_6_13_1_1.F,v 1.1 2008-09-17 04:42:34 + OFFSET_ccsdt_lr_beta_4_4_4_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_3_1_2.F,v 1.1 2008-09-17 04:44:53 jh + OFFSET_ccsdt_lr_beta_2_8_4_4_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_3_1_3.F,v 1.1 2008-09-17 04:44:28 jham + ccsdt_lr_beta_2_6_4_1.F,v 1.1 2008-09-17 04:42:42 jh + OFFSET_ccsdt_lr_beta_2_8_22_4_4_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_5_2_1.F,v 1.1 2008-09-17 04:46:27 + ccsdt_lr_beta_2_6_6_1.F,v 1.1 2008-09-17 04:42:44 jh + OFFSET_ccsdt_lr_beta_4_4_11_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_5_1_1.F,v 1.1 2008-09-17 04:46:27 + OFFSET_ccsdt_lr_beta_4_4_9_7_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_3_2.F,v 1.1 2008-09-17 04:44:57 jham + ccsdt_lr_beta_2_8_22_1_2.F,v 1.1 2008-09-17 04:43:18 + OFFSET_ccsdt_lr_beta_4_4_17_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_3_1_5_2.F,v 1.1 2008-09-17 04:44:30 jh + ccsdt_lr_beta_2_8_31.F,v 1.1 2008-09-17 04:43:55 jha + OFFSET_ccsdt_lr_beta_2_5_17_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_3_3_6_1.F,v 1.1 2008-09-17 04:45:02 + ccsdt_lr_beta_2_2_4_3_1.F,v 1.1 2008-09-17 04:41:55 + OFFSET_ccsdt_lr_beta_2_8_28_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_4_4_9_9_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_6_1_4_2.F,v 1.1 2008-09-17 04:42:40 + OFFSET_ccsdt_lr_beta_2_6_14_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_6_14_1_1.F,v 1.1 2008-09-17 04:42:36 + OFFSET_ccsdt_lr_beta_4_4_1_8_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_6_7.F,v 1.1 2008-09-17 04:42:44 jham + ccsdt_lr_beta_1_3.F,v 1.1 2008-09-17 04:41:32 jhammo + OFFSET_ccsdt_lr_beta_2_8_28_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_1_10_1_1.F,v 1.1 2008-09-17 04:45: + ccsdt_lr_beta_2_9_11_3_1.F,v 1.1 2008-09-17 04:44:12 + OFFSET_ccsdt_lr_beta_3_1_2_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_3_5.F,v 1.1 2008-09-17 04:45:06 jham + ccsdt_lr_beta_4_4_25_1_2_2.F,v 1.1 2008-09-17 04:46: + OFFSET_ccsdt_lr_beta_4_3_5_1_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_4_4_21_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_9_12_4_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_7_1.F,v 1.1 2008-09-17 04:44:06 jh + OFFSET_ccsdt_lr_beta_2_8_10_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_4_17_4_4.F,v 1.1 2008-09-17 04:45:31 + ccsdt_lr_beta_4_3_3_2.F,v 1.1 2008-09-17 04:44:59 jh + OFFSET_ccsdt_lr_beta_2_5_10_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_4_17_4_1.F,v 1.1 2008-09-17 04:45:30 + ccsdt_lr_beta_4_4_17_5_1.F,v 1.1 2008-09-17 04:45:33 + ccsdt_lr_beta_4_3_6.F,v 1.1 2008-09-17 04:45:08 jham + OFFSET_ccsdt_lr_beta_4_4_17_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_24.F,v 1.1 2008-09-17 04:43:32 jha + ccsdt_lr_beta_2_9_13_2_1.F,v 1.1 2008-09-17 04:44:17 + ccsdt_lr_beta_4_4_9_4.F,v 1.1 2008-09-17 04:46:40 jh + OFFSET_ccsdt_lr_beta_4_4_14_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_4_4_1_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_9_9_1_1.F,v 1.1 2008-09-17 04:46:4 + ccsdt_lr_beta_4_4_17_7_2.F,v 1.1 2008-09-17 04:45:35 + ccsdt_lr_beta_2_8_15_2.F,v 1.1 2008-09-17 04:42:57 j + ccsdt_lr_beta_4_4_11_1_1.F,v 1.1 2008-09-17 04:45:12 + ccsdt_lr_beta_2_1.F,v 1.1 2008-09-17 04:41:45 jhammo + OFFSET_ccsdt_lr_beta_4_4_25_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_9_4_3.F,v 1.1 2008-09-17 04:46:41 + ccsdt_lr_beta_2_8_15.F,v 1.1 2008-09-17 04:42:55 jha + OFFSET_ccsdt_lr_beta_2_9_11_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_22_3_1.F,v 1.1 2008-09-17 04:43:21 + ccsdt_lr_beta_2_8_15_3_1.F,v 1.1 2008-09-17 04:42:58 + OFFSET_ccsdt_lr_beta_4_5_1.F,v 1.1 2008-09-17 04:41: + ccsdt_lr_beta_2_5_10_6.F,v 1.1 2008-09-17 04:42:09 j + ccsdt_lr_beta_2_8_15_1_1.F,v 1.1 2008-09-17 04:42:55 + ccsdt_lr_beta_2_2_7.F,v 1.1 2008-09-17 04:41:57 jham + ccsdt_lr_beta_2_1_2.F,v 1.1 2008-09-17 04:41:46 jham + ccsdt_lr_beta_2_8.F,v 1.1 2008-09-17 04:42:50 jhammo + OFFSET_ccsdt_lr_beta_2_5_18_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_6_7_2.F,v 1.1 2008-09-17 04:42:45 jh + ccsdt_lr_beta_4_4_24_1_1.F,v 1.1 2008-09-17 04:46:08 + ccsdt_lr_beta_4_4_21.F,v 1.1 2008-09-17 04:46:01 jha + ccsdt_lr_beta_4_4_16_2.F,v 1.1 2008-09-17 04:45:22 j + ccsdt_lr_beta_4_4_1_4_2_2.F,v 1.1 2008-09-17 04:45:5 + ccsdt_lr_beta_4_1_2_1.F,v 1.1 2008-09-17 04:44:38 jh + OFFSET_ccsdt_lr_beta_4_4_19_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_20_1.F,v 1.1 2008-09-17 04:46:00 j + ccsdt_lr_beta_2_8_22_4_3.F,v 1.1 2008-09-17 04:43:22 + ccsdt_lr_beta_2_8_7_3_1.F,v 1.1 2008-09-17 04:44:07 + OFFSET_ccsdt_lr_beta_4_4_9_10_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_4_17_8_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_1_7_2_1.F,v 1.1 2008-09-17 04:45:5 + ccsdt_lr_beta_4_5_3_2.F,v 1.1 2008-09-17 04:46:58 jh + ccsdt_lr_beta_4_4_25_1.F,v 1.1 2008-09-17 04:46:09 j + ccsdt_lr_beta_4_4_4_2_1.F,v 1.1 2008-09-17 04:46:26 + OFFSET_ccsdt_lr_beta_1_4_1.F,v 1.1 2008-09-17 04:39: + ccsdt_lr_beta_4_4_9_7_1_1.F,v 1.1 2008-09-17 04:46:4 + OFFSET_ccsdt_lr_beta_2_8_28_4_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_8_19_3_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_3_4_4_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_2_6_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_6_9_2.F,v 1.1 2008-09-17 04:42:48 jh + OFFSET_ccsdt_lr_beta_4_3_2_2_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_4_4_13_4_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_9_11_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_8_15_5_1.F,v 1.1 2008-09-17 04:43:01 + OFFSET_ccsdt_lr_beta_4_4_9_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_5_3.F,v 1.1 2008-09-17 04:46:57 jham + ccsdt_lr_beta_4_3_4_4.F,v 1.1 2008-09-17 04:45:04 jh + ccsdt_lr_beta_2_8_28_4_3.F,v 1.1 2008-09-17 04:43:45 + ccsdt_lr_beta_4_4_2_1_1.F,v 1.1 2008-09-17 04:46:22 + ccsdt_lr_beta_1_3_1.F,v 1.1 2008-09-17 04:41:32 jham + ccsdt_lr_beta_1_2_1.F,v 1.1 2008-09-17 04:41:32 jham + ccsdt_lr_beta_4_5_2_2_1.F,v 1.1 2008-09-17 04:46:55 + ccsdt_lr_beta_4_4_17_1_4_1.F,v 1.1 2008-09-17 04:45: + ccsdt_lr_beta_4_4_21_3_1.F,v 1.1 2008-09-17 04:46:03 + ccsdt_lr_beta_4_1_3_1.F,v 1.1 2008-09-17 04:44:39 jh + ccsdt_lr_beta_2_2_2.F,v 1.1 2008-09-17 04:41:53 jham + ccsdt_lr_beta_4_4_6_2_1.F,v 1.1 2008-09-17 04:46:30 + ccsdt_lr_beta_2_9_11_1.F,v 1.1 2008-09-17 04:44:11 j + OFFSET_ccsdt_lr_beta_2_8_28_1_3_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_2_8_22_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_2_2_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_8_22_4_4_2.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_4_1_1_1_1.F,v 1.1 2008-09-17 04:44:36 + ccsdt_lr_beta_2_8_28_4_3_2.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_4_4_25_1_1_1.F,v 1.1 2008-09-17 04:46: + ccsdt_lr_beta_2_8_22_10_1_1.F,v 1.1 2008-09-17 04:43 + ccsdt_lr_beta_2_8_28_4_3_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_4_5_3_1.F,v 1.1 2008-09-17 04:46:57 jh + ccsdt_lr_beta_2_8_33_2.F,v 1.1 2008-09-17 04:44:00 j + OFFSET_ccsdt_lr_beta_2_8_22_9_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_9_6_1.F,v 1.1 2008-09-17 04:44:22 jh + OFFSET_ccsdt_lr_beta_2_8_11_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_6_9.F,v 1.1 2008-09-17 04:42:48 jham + ccsdt_lr_beta_2_6_3.F,v 1.1 2008-09-17 04:42:41 jham + OFFSET_ccsdt_lr_beta_2_8_24_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_6_9_1.F,v 1.1 2008-09-17 04:42:48 jh + OFFSET_ccsdt_lr_beta_4_5_1_1_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_8_29_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_8_29_1_1.F,v 1.1 2008-09-17 04:43:50 + ccsdt_lr_beta_2_9_12_2.F,v 1.1 2008-09-17 04:44:14 j + OFFSET_ccsdt_lr_beta_2_8_15_4_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_9_7_2_1.F,v 1.1 2008-09-17 04:46:4 + OFFSET_ccsdt_lr_beta_2_8_20_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_4_11_2.F,v 1.1 2008-09-17 04:45:13 j + ccsdt_lr_beta_4_3_5_1.F,v 1.1 2008-09-17 04:45:07 jh + ccsdt_lr_beta_4_3_3.F,v 1.1 2008-09-17 04:44:58 jham + ccsdt_lr_beta_4_4_25_3_1_1.F,v 1.1 2008-09-17 04:46: + ccsdt_lr_beta_4_4_18_2.F,v 1.1 2008-09-17 04:45:40 j + ccsdt_lr_beta_4_3_1_2_1.F,v 1.1 2008-09-17 04:44:54 + OFFSET_ccsdt_lr_beta_4_4_25_4_2_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_4_4_20_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_2_9_8_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_lr_beta_4_4_9_4_3_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_5_10_5_1.F,v 1.1 2008-09-17 04:42:08 + OFFSET_ccsdt_lr_beta_2_9_13_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_1_3_5.F,v 1.1 2008-09-17 04:41:35 jham + ccsdt_lr_beta_4_4_1_10.F,v 1.1 2008-09-17 04:45:43 j + ccsdt_lr_beta_4_3_3_6.F,v 1.1 2008-09-17 04:45:02 jh + OFFSET_ccsdt_lr_beta_2_2_9_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_5_15_4_1.F,v 1.1 2008-09-17 04:42:15 + ccsdt_lr_beta_2_8_31_3_1.F,v 1.1 2008-09-17 04:43:56 + ccsdt_lr_beta_4_4_19_2_1.F,v 1.1 2008-09-17 04:45:42 + OFFSET_ccsdt_lr_beta_4_4_18_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_4_3_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_lr_beta_2_9_1_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_8_22_3.F,v 1.1 2008-09-17 04:43:21 j + ccsdt_lr_beta_2_1_6.F,v 1.1 2008-09-17 04:41:50 jham + ccsdt_lr_beta_4_3_4_6_1.F,v 1.1 2008-09-17 04:45:06 + ccsdt_lr_beta_4_4_9_1_4_1.F,v 1.1 2008-09-17 04:46:3 + OFFSET_ccsdt_lr_beta_2_8_2_4_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_5_18_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_3.F,v 1.3 2008-09-17 19:23:55 jhammond + OFFSET_ccsdt_lr_beta_4_4_17_1_3_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_5_10.F,v 1.1 2008-09-17 04:42:06 jha + OFFSET_ccsdt_lr_beta_4_2_2_1_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_4_4_8_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_1.F,v 1.1 2008-09-17 04:45:10 jham + ccsdt_lr_beta_2_8_15_4.F,v 1.1 2008-09-17 04:42:59 j + ccsdt_lr_beta_2_5_11.F,v 1.1 2008-09-17 04:42:10 jha + ccsdt_lr_beta_2_8_22_1_3_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_2_5_15_3.F,v 1.1 2008-09-17 04:42:14 j + ccsdt_lr_beta_2_5_18_1_1.F,v 1.1 2008-09-17 04:42:20 + ccsdt_lr_beta_2_5_3_5.F,v 1.1 2008-09-17 04:42:24 jh + OFFSET_ccsdt_lr_beta_2_8_7_3_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_14.F,v 1.1 2008-09-17 04:45:18 jha + ccsdt_lr_beta_4_4_25_2_2.F,v 1.1 2008-09-17 04:46:13 + ccsdt_lr_beta_2_8_8.F,v 1.1 2008-09-17 04:44:08 jham + ccsdt_lr_beta_4_4_3_1_1.F,v 1.1 2008-09-17 04:46:23 + OFFSET_ccsdt_lr_beta_4_4_9_1_4_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_8_4_4_1.F,v 1.1 2008-09-17 04:44:04 + OFFSET_ccsdt_lr_beta_4_4_17_6_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_3_3_5_1.F,v 1.1 2008-09-17 04:45:01 + OFFSET_ccsdt_lr_beta_4_4_1_8_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_1_5.F,v 1.1 2008-09-17 04:45:52 jh + OFFSET_ccsdt_lr_beta_2_8_17_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_6_13_1.F,v 1.1 2008-09-17 04:42:33 j + ccsdt_lr_beta_2_8_28_1_3_2.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_4_4_5_3.F,v 1.1 2008-09-17 04:46:28 jh + ccsdt_lr_beta_2_8_22_1_4_2.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_2_2_9_2.F,v 1.1 2008-09-17 04:41:59 jh + OFFSET_ccsdt_lr_beta_2_1_1.F,v 1.1 2008-09-17 04:39: + ccsdt_lr_beta_2_9_11_2_1.F,v 1.1 2008-09-17 04:44:12 + ccsdt_lr_beta_2_8_9.F,v 1.1 2008-09-17 04:44:08 jham + OFFSET_ccsdt_lr_beta_4_4_17_4_4_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_2_8_22_7_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_2_2_1.F,v 1.1 2008-09-17 04:46:22 + ccsdt_lr_beta_2_2_4_1.F,v 1.1 2008-09-17 04:41:54 jh + ccsdt_lr_beta_2_6_1_1.F,v 1.1 2008-09-17 04:42:38 jh + OFFSET_ccsdt_lr_beta_2_4_3_1.F,v 1.1 2008-09-17 04:3 + OFFSET_ccsdt_lr_beta_2_5_8_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_3_3_1.F,v 1.1 2008-09-17 04:44:58 jh + ccsdt_lr_beta_4_4_25_3_2.F,v 1.1 2008-09-17 04:46:15 + OFFSET_ccsdt_lr_beta_4_2_6_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_5_1_3_1.F,v 1.1 2008-09-17 04:46:53 + OFFSET_ccsdt_lr_beta_2_8_13_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_33_2_1.F,v 1.1 2008-09-17 04:44:00 + ccsdt_lr_beta_4_4_17_9_2_2.F,v 1.1 2008-09-17 04:45: + OFFSET_ccsdt_lr_beta_4_4_17_9_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_3_6_1_1.F,v 1.1 2008-09-17 04:45:09 + ccsdt_lr_beta_2_9_6.F,v 1.1 2008-09-17 04:44:22 jham + ccsdt_lr_beta_2_6_7_3_2.F,v 1.1 2008-09-17 04:42:46 + OFFSET_ccsdt_lr_beta_2_6_3_1.F,v 1.1 2008-09-17 04:3 + OFFSET_ccsdt_lr_beta_1_2_1.F,v 1.1 2008-09-17 04:39: + OFFSET_ccsdt_lr_beta_4_4_1_8_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_5_3_5_1.F,v 1.1 2008-09-17 04:42:24 + OFFSET_ccsdt_lr_beta_2_5_10_5_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_4_22_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_25_6_2_1.F,v 1.1 2008-09-17 04:46: + ccsdt_lr_beta_2_6_13_2.F,v 1.1 2008-09-17 04:42:34 j + ccsdt_lr_beta_2_8_22_10.F,v 1.1 2008-09-17 04:43:16 + ccsdt_lr_beta_4_4_22_2.F,v 1.1 2008-09-17 04:46:05 j + OFFSET_ccsdt_lr_beta_4_4_1_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_2_4.F,v 1.1 2008-09-17 04:43:52 jh + ccsdt_lr_beta_4_4_9_10_2_1.F,v 1.1 2008-09-17 04:46: + ccsdt_lr_beta_4_5_2_2.F,v 1.1 2008-09-17 04:46:55 jh + ccsdt_lr_beta_2_5_7_1.F,v 1.1 2008-09-17 04:42:28 jh + OFFSET_ccsdt_lr_beta_2_8_21_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_27_1_1.F,v 1.1 2008-09-17 04:43:38 + ccsdt_lr_beta_3_1_5.F,v 1.1 2008-09-17 04:44:29 jham + ccsdt_lr_beta_2_8_21_1.F,v 1.1 2008-09-17 04:43:14 j + ccsdt_lr_beta_4_4_17_9_1_2.F,v 1.1 2008-09-17 04:45: + ccsdt_lr_beta_4_4_17_4_4_1.F,v 1.1 2008-09-17 04:45: + ccsdt_lr_beta_2_9_4.F,v 1.1 2008-09-17 04:44:20 jham + ccsdt_lr_beta_2_8_28_7.F,v 1.1 2008-09-17 04:43:47 j + ccsdt_lr_beta_4_4_9_8_2_1.F,v 1.1 2008-09-17 04:46:4 + ccsdt_lr_beta_2_8_4.F,v 1.1 2008-09-17 04:44:02 jham + ccsdt_lr_beta_4_4_1_4_3.F,v 1.1 2008-09-17 04:45:51 + ccsdt_lr_beta_4_4_24_2_1.F,v 1.1 2008-09-17 04:46:09 + ccsdt_lr_beta_4_4_21_4_1.F,v 1.1 2008-09-17 04:46:04 + OFFSET_ccsdt_lr_beta_2_8_1.F,v 1.1 2008-09-17 04:39: + OFFSET_ccsdt_lr_beta_2_5_15_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_1_3_4.F,v 1.1 2008-09-17 04:41:34 jham + ccsdt_lr_beta_2_9_7_1.F,v 1.1 2008-09-17 04:44:23 jh + ccsdt_lr_beta_3_1_2_1.F,v 1.1 2008-09-17 04:44:27 jh + ccsdt_lr_beta_4_4_5.F,v 1.1 2008-09-17 04:46:26 jham + OFFSET_ccsdt_lr_beta_2_6_13_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_1_3_5_2.F,v 1.1 2008-09-17 04:41:37 jh + ccsdt_lr_beta_2_8_18_2.F,v 1.1 2008-09-17 04:43:08 j + ccsdt_lr_beta_4_4_14_1.F,v 1.1 2008-09-17 04:45:18 j + OFFSET_ccsdt_lr_beta_2_6_1_3_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_8_14_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_4_4_17_4_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_4_19_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_4_25_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_8_31_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_8_33_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_1_3_2_1.F,v 1.1 2008-09-17 04:44:40 + OFFSET_ccsdt_lr_beta_4_4_17_8_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_6_12_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_5_2_3_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_22_10_2.F,v 1.1 2008-09-17 04:43:1 + OFFSET_ccsdt_lr_beta_4_4_3_2_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_1_3_6_1.F,v 1.1 2008-09-17 04:3 + OFFSET_ccsdt_lr_beta_4_4_9_4_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_4_4_5_4_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_22_1.F,v 1.1 2008-09-17 04:43:16 j + OFFSET_ccsdt_lr_beta_2_2_5_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_4_21_2.F,v 1.1 2008-09-17 04:46:02 j + ccsdt_lr_beta_4_4_8_1.F,v 1.1 2008-09-17 04:46:33 jh + ccsdt_lr_beta_2_8_26_2.F,v 1.1 2008-09-17 04:43:37 j + OFFSET_ccsdt_lr_beta_2_8_22_7_1_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_2_6_1_4_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_22_1_4.F,v 1.1 2008-09-17 04:43:19 + ccsdt_lr_beta_2_2_9_2_1.F,v 1.1 2008-09-17 04:41:59 + OFFSET_ccsdt_lr_beta_2_8_22_8_1_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_4_4_9_7_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_4_4_1_4_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_1_9_1_2.F,v 1.1 2008-09-17 04:45:5 + OFFSET_ccsdt_lr_beta_4_4_4_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_31_2.F,v 1.1 2008-09-17 04:43:55 j + OFFSET_ccsdt_lr_beta_2_8_26_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_4_12_2_1.F,v 1.1 2008-09-17 04:45:15 + ccsdt_lr_beta_2_5_10_7_1.F,v 1.1 2008-09-17 04:42:10 + OFFSET_ccsdt_lr_beta_4_4_2_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_19.F,v 1.1 2008-09-17 04:45:41 jha + ccsdt_lr_beta_4_4_5_3_1.F,v 1.1 2008-09-17 04:46:28 + ccsdt_lr_beta_4_4_8_2_1.F,v 1.1 2008-09-17 04:46:34 + OFFSET_ccsdt_lr_beta_4_2_3_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_8_23_2.F,v 1.1 2008-09-17 04:43:31 j + OFFSET_ccsdt_lr_beta_4_4_5_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_5_1_1_1.F,v 1.1 2008-09-17 04:46:51 + ccsdt_lr_beta_4_4_16.F,v 1.1 2008-09-17 04:45:21 jha + ccsdt_lr_beta_2_8_22_1_3_2.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_2_8_28_3.F,v 1.1 2008-09-17 04:43:43 j + ccsdt_lr_beta_2_5_9.F,v 1.1 2008-09-17 04:42:29 jham + OFFSET_ccsdt_lr_beta_2_5_5_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_9_2.F,v 1.1 2008-09-17 04:44:19 jham + ccsdt_lr_beta_4_3_6_2_1.F,v 1.1 2008-09-17 04:45:09 + ccsdt_lr_beta_2_5_10_2_1.F,v 1.1 2008-09-17 04:42:07 + OFFSET_ccsdt_lr_beta_2_6_15_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_4_6_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_1_5.F,v 1.1 2008-09-17 04:41:49 jham + OFFSET_ccsdt_lr_beta_2_8_22_10_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_2_2_4_4_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_8_23_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_8_15_3.F,v 1.1 2008-09-17 04:42:58 j + ccsdt_lr_beta_2_5_15_5_1.F,v 1.1 2008-09-17 04:42:15 + ccsdt_lr_beta_4_3_4.F,v 1.1 2008-09-17 04:45:02 jham + ccsdt_lr_beta_2_8_32_2_1.F,v 1.1 2008-09-17 04:43:59 + ccsdt_lr_beta_4_4_17_1_3_1.F,v 1.1 2008-09-17 04:45: + ccsdt_lr_beta_2_5_10_5.F,v 1.1 2008-09-17 04:42:08 j + ccsdt_lr_beta_4_5_3_3.F,v 1.1 2008-09-17 04:46:58 jh + ccsdt_lr_beta_3_1_6_1.F,v 1.1 2008-09-17 04:44:30 jh + OFFSET_ccsdt_lr_beta_4_4_1_1_3_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_4_4_9_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_9_10.F,v 1.1 2008-09-17 04:46:35 j + ccsdt_lr_beta_4_3_5_2.F,v 1.1 2008-09-17 04:45:07 jh + OFFSET_ccsdt_lr_beta_2_6_7_4_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_15_6_1.F,v 1.1 2008-09-17 04:43:02 + ccsdt_lr_beta_4_2_4_2.F,v 1.1 2008-09-17 04:44:48 jh + OFFSET_ccsdt_lr_beta_2_8_25_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_3_1_4_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_6_1.F,v 1.1 2008-09-17 04:42:30 jham + OFFSET_ccsdt_lr_beta_2_9_12_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_4_4_2_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_26_2_1.F,v 1.1 2008-09-17 04:43:38 + ccsdt_lr_beta_1_3_6_1.F,v 1.1 2008-09-17 04:41:37 jh + ccsdt_lr_beta_2_8_20_2.F,v 1.1 2008-09-17 04:43:14 j + OFFSET_ccsdt_lr_beta_4_2_1_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_22_4_4.F,v 1.1 2008-09-17 04:43:23 + OFFSET_ccsdt_lr_beta_2_5_16_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_2_3_2_1.F,v 1.1 2008-09-17 04:44:46 + ccsdt_lr_beta_4_3_1_1_1.F,v 1.1 2008-09-17 04:44:53 + OFFSET_ccsdt_lr_beta_2_6_9_1.F,v 1.1 2008-09-17 04:3 + OFFSET_ccsdt_lr_beta_2_8_15_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_2_2_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_6_4_1_2.F,v 1.1 2008-09-17 04:42:43 + ccsdt_lr_beta_2_6_11_1.F,v 1.1 2008-09-17 04:42:31 j + ccsdt_lr_beta_1_1.F,v 1.1 2008-09-17 04:41:30 jhammo + ccsdt_lr_beta_4_4_17_1.F,v 1.1 2008-09-17 04:45:23 j + ccsdt_lr_beta_2_8_28_5.F,v 1.1 2008-09-17 04:43:46 j + ccsdt_lr_beta_4_4_23_2_1.F,v 1.1 2008-09-17 04:46:07 + ccsdt_lr_beta_2_9_11_4.F,v 1.1 2008-09-17 04:44:13 j + ccsdt_lr_beta_2_8_25_4_1.F,v 1.1 2008-09-17 04:43:36 + ccsdt_lr_beta_2_8_22_7_2.F,v 1.1 2008-09-17 04:43:26 + ccsdt_lr_beta_2_8_18_1_1.F,v 1.1 2008-09-17 04:43:08 + ccsdt_lr_beta_4_4_25_6_1_1.F,v 1.1 2008-09-17 04:46: + OFFSET_ccsdt_lr_beta_4_4_10_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_2_9_1_1.F,v 1.1 2008-09-17 04:41:59 + OFFSET_ccsdt_lr_beta_4_4_9_8_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_2_3_1.F,v 1.1 2008-09-17 04:41:54 jh + OFFSET_ccsdt_lr_beta_4_4_25_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_1_5_1.F,v 1.1 2008-09-17 04:41:49 jh + OFFSET_ccsdt_lr_beta_4_3_6_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_2_5.F,v 1.1 2008-09-17 04:41:56 jham + OFFSET_ccsdt_lr_beta_2_2_3_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_4_21_2_1.F,v 1.1 2008-09-17 04:46:02 + ccsdt_lr_beta_2_7_1_1.F,v 1.1 2008-09-17 04:42:49 jh + ccsdt_lr_beta_2_8_32_1_1.F,v 1.1 2008-09-17 04:43:58 + OFFSET_ccsdt_lr_beta_4_4_11_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_8_28_5_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_9_2_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_lr_beta_2_8_15_4_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_5_3_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_lr_beta_4_4_16_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_6_13_1_2.F,v 1.1 2008-09-17 04:42:34 + OFFSET_ccsdt_lr_beta_4_4_5_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_3_1_3_1.F,v 1.1 2008-09-17 04:44:54 + ccsdt_lr_beta_3_1_4.F,v 1.1 2008-09-17 04:44:28 jham + ccsdt_lr_beta_4_4_13_3.F,v 1.1 2008-09-17 04:45:17 j + OFFSET_ccsdt_lr_beta_2_8_17_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_1_3_4_2.F,v 1.1 2008-09-17 04:41:35 jh + ccsdt_lr_beta_4_3_1.F,v 1.1 2008-09-17 04:44:52 jham + OFFSET_ccsdt_lr_beta_2_8_19_4_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_22_2_1.F,v 1.1 2008-09-17 04:43:20 + OFFSET_ccsdt_lr_beta_2_3_4_1.F,v 1.1 2008-09-17 04:3 + OFFSET_ccsdt_lr_beta_2_9_5_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_8_1_1.F,v 1.1 2008-09-17 04:46:33 + OFFSET_ccsdt_lr_beta_4_2_6_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_6_4_1_1.F,v 1.1 2008-09-17 04:42:42 + ccsdt_lr_beta_2_8_28_4_2.F,v 1.1 2008-09-17 04:43:44 + ccsdt_lr_beta_4_2_5_1_1.F,v 1.1 2008-09-17 04:44:49 + ccsdt_lr_beta_4_4_13_2.F,v 1.1 2008-09-17 04:45:16 j + ccsdt_lr_beta_4_1_3.F,v 1.1 2008-09-17 04:44:39 jham + ccsdt_lr_beta_4_3_4_4_1.F,v 1.1 2008-09-17 04:45:05 + ccsdt_lr_beta_4_4_6_1.F,v 1.1 2008-09-17 04:46:29 jh + ccsdt_lr_beta_2_8_19_3.F,v 1.1 2008-09-17 04:43:11 j + ccsdt_lr_beta_2_8_21_2.F,v 1.1 2008-09-17 04:43:15 j + OFFSET_ccsdt_lr_beta_4_3_5_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_lr_beta_4_5_3_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_5_3_7.F,v 1.1 2008-09-17 04:42:25 jh + OFFSET_ccsdt_lr_beta_4_4_9_8_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_8_15_1_3_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_1_3_1.F,v 1.1 2008-09-17 04:41:48 jh + ccsdt_lr_beta_4_2.F,v 1.1 2008-09-17 04:44:40 jhammo + ccsdt_lr_beta_2_8_15_1.F,v 1.1 2008-09-17 04:42:55 j + ccsdt_lr_beta_4_3_1_5_1.F,v 1.1 2008-09-17 04:44:56 + ccsdt_lr_beta_4_4_11_2_1.F,v 1.1 2008-09-17 04:45:13 + ccsdt_lr_beta_2_5_15_2_1.F,v 1.1 2008-09-17 04:42:14 + ccsdt_lr_beta_4_4_16_1_1.F,v 1.1 2008-09-17 04:45:22 + ccsdt_lr_beta_2_6_7_4.F,v 1.1 2008-09-17 04:42:46 jh + ccsdt_lr_beta_2_5_8.F,v 1.1 2008-09-17 04:42:28 jham + OFFSET_ccsdt_lr_beta_2_8_15_6_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_6_1_3_1.F,v 1.1 2008-09-17 04:42:39 + ccsdt_lr_beta_4_4_18.F,v 1.1 2008-09-17 04:45:39 jha + ccsdt_lr_beta_4_4_25_5_2_1.F,v 1.1 2008-09-17 04:46: + OFFSET_ccsdt_lr_beta_2_5_12_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_2_1_3.F,v 1.1 2008-09-17 04:41:52 jh + ccsdt_lr_beta_2_5_3_3_1.F,v 1.1 2008-09-17 04:42:23 + OFFSET_ccsdt_lr_beta_4_3_3_2_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_4_3_1_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_2_3.F,v 1.1 2008-09-17 04:43:51 jh + ccsdt_lr_beta_4_4_25_2_1_1.F,v 1.1 2008-09-17 04:46: + ccsdt_lr_beta_2_8_28_1_3_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_2_5_4_1.F,v 1.1 2008-09-17 04:42:26 jh + ccsdt_lr_beta_2_8_30_2.F,v 1.1 2008-09-17 04:43:54 j + OFFSET_ccsdt_lr_beta_2_8_25_4_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_17_4_3_1.F,v 1.1 2008-09-17 04:45: + ccsdt_lr_beta_4_3_3_5.F,v 1.1 2008-09-17 04:45:01 jh + OFFSET_ccsdt_lr_beta_2_9_9_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_1_1_4.F,v 1.1 2008-09-17 04:45:47 + ccsdt_lr_beta_4_4_1_3.F,v 1.1 2008-09-17 04:45:49 jh + ccsdt_lr_beta_4_2_6.F,v 1.1 2008-09-17 04:44:50 jham + OFFSET_ccsdt_lr_beta_2_2_1_4_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_22_1_4_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_4_4_1_1.F,v 1.1 2008-09-17 04:45:43 jh + ccsdt_lr_beta_4_4_25_2_1.F,v 1.1 2008-09-17 04:46:12 + ccsdt_lr_beta_4_4_1_1_4_1.F,v 1.1 2008-09-17 04:45:4 + ccsdt_lr_beta_2_8_15_8_2.F,v 1.1 2008-09-17 04:43:04 + ccsdt_lr_beta_2_5_3_3.F,v 1.1 2008-09-17 04:42:23 jh + OFFSET_ccsdt_lr_beta_4_2_6_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_20_1.F,v 1.1 2008-09-17 04:43:13 j + ccsdt_lr_beta_4_2_3_2.F,v 1.1 2008-09-17 04:44:46 jh + ccsdt_lr_beta_2_8_4_2.F,v 1.1 2008-09-17 04:44:03 jh + OFFSET_ccsdt_lr_beta_4_4_1_7_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_4_4_9_7_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_6_13_2_1.F,v 1.1 2008-09-17 04:42:35 + ccsdt_lr_beta_4_4_19_2.F,v 1.1 2008-09-17 04:45:42 j + ccsdt_lr_beta_4_4_17_1_1.F,v 1.1 2008-09-17 04:45:25 + ccsdt_lr_beta_2_9_12_4_1.F,v 1.1 2008-09-17 04:44:16 + OFFSET_ccsdt_lr_beta_2_8_22_6_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_30_1.F,v 1.1 2008-09-17 04:43:53 j + ccsdt_lr_beta_4_4_9_6.F,v 1.1 2008-09-17 04:46:44 jh + ccsdt_lr_beta_1_3_3_2.F,v 1.1 2008-09-17 04:41:33 jh + OFFSET_ccsdt_lr_beta_4_4_17_10_2_1.F,v 1.1 2008-09-1 + OFFSET_ccsdt_lr_beta_4_1_3_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_8_31_3.F,v 1.1 2008-09-17 04:43:56 j + ccsdt_lr_beta_4_4_3.F,v 1.1 2008-09-17 04:46:23 jham + ccsdt_lr_beta_2_9_12_3.F,v 1.1 2008-09-17 04:44:15 j + ccsdt_lr_beta_4_4_1_4_3_2.F,v 1.1 2008-09-17 04:45:5 + ccsdt_lr_beta_4_4_4_2.F,v 1.1 2008-09-17 04:46:25 jh + OFFSET_ccsdt_lr_beta_4_4_9_10_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_5_2_1_1.F,v 1.1 2008-09-17 04:46:54 + ccsdt_lr_beta_2_8_17_2.F,v 1.1 2008-09-17 04:43:07 j + ccsdt_lr_beta_2_5_9_1.F,v 1.1 2008-09-17 04:42:29 jh + ccsdt_lr_beta_2_5_15_4.F,v 1.1 2008-09-17 04:42:14 j + OFFSET_ccsdt_lr_beta_2_1_1_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_8_2_2.F,v 1.1 2008-09-17 04:43:51 jh + OFFSET_ccsdt_lr_beta_2_5_1_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_4_9_8_2_2.F,v 1.1 2008-09-17 04:46:4 + ccsdt_lr_beta_2_8_17_2_1.F,v 1.1 2008-09-17 04:43:07 + OFFSET_ccsdt_lr_beta_2_8_22_9_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_7_2_1.F,v 1.1 2008-09-17 04:42:50 jh + ccsdt_lr_beta_2_9_13_3_1.F,v 1.1 2008-09-17 04:44:18 + ccsdt_lr_beta_2_8_25_2.F,v 1.1 2008-09-17 04:43:35 j + OFFSET_ccsdt_lr_beta_4_4_16_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_2_9.F,v 1.1 2008-09-17 04:41:58 jham + ccsdt_lr_beta_4_1_3_1_1.F,v 1.1 2008-09-17 04:44:39 + OFFSET_ccsdt_lr_beta_2_8_30_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_9_11_3.F,v 1.1 2008-09-17 04:44:12 j + ccsdt_lr_beta_2_8_10_1.F,v 1.1 2008-09-17 04:42:51 j + ccsdt_lr_beta_2_6_12_1.F,v 1.1 2008-09-17 04:42:32 j + OFFSET_ccsdt_lr_beta_4_4_22_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_8_22_1_1.F,v 1.1 2008-09-17 04:43:18 + ccsdt_lr_beta_4_4_9_1_1.F,v 1.1 2008-09-17 04:46:36 + ccsdt_lr_beta_4_4_9_8_1_2.F,v 1.1 2008-09-17 04:46:4 + OFFSET_ccsdt_lr_beta_2_8_6_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_4_1.F,v 1.1 2008-09-17 04:46:25 jh + OFFSET_ccsdt_lr_beta_4_3_1_6_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_10_2.F,v 1.1 2008-09-17 04:45:11 j + ccsdt_lr_beta_4_4_20.F,v 1.1 2008-09-17 04:45:59 jha + OFFSET_ccsdt_lr_beta_2_5_16_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_3_1.F,v 1.1 2008-09-17 04:46:23 jh + ccsdt_lr_beta_2_8_34_1.F,v 1.1 2008-09-17 04:44:01 j + ccsdt_lr_beta_2_5_14.F,v 1.1 2008-09-17 04:42:12 jha + ccsdt_lr_beta_2_5_18_2.F,v 1.1 2008-09-17 04:42:20 j + ccsdt_lr_beta_4_4_5_4_1.F,v 1.1 2008-09-17 04:46:29 + ccsdt_lr_beta_2_2_9_1.F,v 1.1 2008-09-17 04:41:58 jh + ccsdt_lr_beta_2_6_11.F,v 1.1 2008-09-17 04:42:31 jha + ccsdt_lr_beta_2_6_1_2.F,v 1.1 2008-09-17 04:42:38 jh + ccsdt_lr_beta_2_6_15.F,v 1.1 2008-09-17 04:42:37 jha + ccsdt_lr_beta_4_4_21_3.F,v 1.1 2008-09-17 04:46:03 j + OFFSET_ccsdt_lr_beta_2_8_22_8_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_8_22_7_2_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_2_8_23.F,v 1.1 2008-09-17 04:43:31 jha + ccsdt_lr_beta_4_4_4_1_1.F,v 1.1 2008-09-17 04:46:25 + OFFSET_ccsdt_lr_beta_2_8_22_4_3_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_4_4_25_1_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_17_2.F,v 1.1 2008-09-17 04:45:28 j + ccsdt_lr_beta_2_1_1_1.F,v 1.1 2008-09-17 04:41:45 jh + ccsdt_lr_beta_4_4_1_1_2_1.F,v 1.1 2008-09-17 04:45:4 + ccsdt_lr_beta_2_1_4_1.F,v 1.1 2008-09-17 04:41:48 jh + OFFSET_ccsdt_lr_beta_2_1_6_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_4_9_9_2.F,v 1.1 2008-09-17 04:46:50 + ccsdt_lr_beta_2_4_3.F,v 1.1 2008-09-17 04:42:04 jham + OFFSET_ccsdt_lr_beta_2_6_4_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_2_6_1.F,v 1.1 2008-09-17 04:44:51 jh + ccsdt_lr_beta_4_4_1_1_1.F,v 1.1 2008-09-17 04:45:45 + ccsdt_lr_beta_4_4_1_7_2.F,v 1.1 2008-09-17 04:45:54 + OFFSET_ccsdt_lr_beta_4_4_22_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_5_13.F,v 1.1 2008-09-17 04:42:11 jha + OFFSET_ccsdt_lr_beta_4_4_25_2_2_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_2_5_15_3_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_9_10_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_4_25_3_1_2.F,v 1.1 2008-09-17 04:46: + ccsdt_lr_beta_4_3_1_1.F,v 1.1 2008-09-17 04:44:53 jh + ccsdt_lr_beta_2_8_33_1.F,v 1.1 2008-09-17 04:43:59 j + ccsdt_lr_beta_4_4_25_5.F,v 1.1 2008-09-17 04:46:17 j + ccsdt_lr_beta_4_4_19_1_1.F,v 1.1 2008-09-17 04:45:42 + ccsdt_lr_beta_4_4_25_3.F,v 1.1 2008-09-17 04:46:13 j + ccsdt_lr_beta_4_3_1_3.F,v 1.1 2008-09-17 04:44:54 jh + ccsdt_lr_beta_2_9_1.F,v 1.1 2008-09-17 04:44:09 jham + OFFSET_ccsdt_lr_beta_2_8_19_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_8_15_7_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_3_2_1.F,v 1.1 2008-09-17 04:46:24 + ccsdt_lr_beta_2_9_13_4.F,v 1.1 2008-09-17 04:44:18 j + OFFSET_ccsdt_lr_beta_4_5_2_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_8_6.F,v 1.1 2008-09-17 04:44:05 jham + ccsdt_lr_beta_4_4_1_8_1.F,v 1.1 2008-09-17 04:45:55 + ccsdt_lr_beta_2_2_1_3_1.F,v 1.1 2008-09-17 04:41:52 + OFFSET_ccsdt_lr_beta_4_3_5_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_2_5_1.F,v 1.1 2008-09-17 04:41:56 jh + ccsdt_lr_beta_2_8_19_1_1.F,v 1.1 2008-09-17 04:43:10 + ccsdt_lr_beta_4_3_4_1.F,v 1.1 2008-09-17 04:45:03 jh + ccsdt_lr_beta_2_3_2_1.F,v 1.1 2008-09-17 04:42:01 jh + OFFSET_ccsdt_lr_beta_2_8_23_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_1_1_3.F,v 1.1 2008-09-17 04:45:46 + ccsdt_lr_beta_2_9.F,v 1.1 2008-09-17 04:44:09 jhammo + ccsdt_lr_beta_4_4_1_9.F,v 1.1 2008-09-17 04:45:57 jh + OFFSET_ccsdt_lr_beta_2_5_3_4_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_22_4_2.F,v 1.1 2008-09-17 04:43:22 + OFFSET_ccsdt_lr_beta_2_5_2_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_5_15.F,v 1.1 2008-09-17 04:42:12 jha + ccsdt_lr_beta_2_6_13_2_2.F,v 1.1 2008-09-17 04:42:35 + ccsdt_lr_beta_2_8_22_7_1_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_4_4_14_2_1.F,v 1.1 2008-09-17 04:45:19 + ccsdt_lr_beta_2_8_22_9_2.F,v 1.1 2008-09-17 04:43:30 + ccsdt_lr_beta_2_9_11_4_1.F,v 1.1 2008-09-17 04:44:13 + OFFSET_ccsdt_lr_beta_4_4_1_10_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_6_12.F,v 1.1 2008-09-17 04:42:31 jha + OFFSET_ccsdt_lr_beta_4_4_1_4_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_5_1.F,v 1.1 2008-09-17 04:46:51 jham + OFFSET_ccsdt_lr_beta_2_5_14_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_4_17_8_2.F,v 1.1 2008-09-17 04:45:36 + OFFSET_ccsdt_lr_beta_2_8_25_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_8_18_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_4_23_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_3_1_6_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_3_1_1_1.F,v 1.1 2008-09-17 04:44:25 jh + OFFSET_ccsdt_lr_beta_4_4_1_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_lr_beta_2_8_23_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_10.F,v 1.1 2008-09-17 04:42:50 jha + ccsdt_lr_beta_2_8_7_3.F,v 1.1 2008-09-17 04:44:07 jh + ccsdt_lr_beta_4_5_1_2_1.F,v 1.1 2008-09-17 04:46:52 + ccsdt_lr_beta_2_8_28_1_2.F,v 1.1 2008-09-17 04:43:40 + ccsdt_lr_beta_4_4_25_1_2.F,v 1.1 2008-09-17 04:46:11 + ccsdt_lr_beta_2_6_12_2.F,v 1.1 2008-09-17 04:42:32 j + ccsdt_lr_beta_2_8_27_2.F,v 1.1 2008-09-17 04:43:39 j + ccsdt_lr_beta_1_3_7_1.F,v 1.1 2008-09-17 04:41:38 jh + ccsdt_lr_beta_4_4_17_10_2.F,v 1.1 2008-09-17 04:45:2 + ccsdt_lr_beta_1_1_3.F,v 1.1 2008-09-17 04:41:31 jham + ccsdt_lr_beta_4_3_4_2.F,v 1.1 2008-09-17 04:45:03 jh + ccsdt_lr_beta_2_5_16_1_1.F,v 1.1 2008-09-17 04:42:17 + ccsdt_lr_beta_2_8_28_5_1.F,v 1.1 2008-09-17 04:43:46 + ccsdt_lr_beta_2_8_15_1_3.F,v 1.1 2008-09-17 04:42:56 + ccsdt_lr_beta_2_8_28_7_1_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_2_4_4_1.F,v 1.1 2008-09-17 04:42:05 jh + ccsdt_lr_beta_4_2_6_2_1.F,v 1.1 2008-09-17 04:44:52 + ccsdt_lr_beta_4_4_25_5_2_2.F,v 1.1 2008-09-17 04:46: + OFFSET_ccsdt_lr_beta_4_4_19_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_4_2_4_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_2.F,v 1.1 2008-09-17 04:45:59 jham + ccsdt_lr_beta_2_8_25_1.F,v 1.1 2008-09-17 04:43:34 j + ccsdt_lr_beta_2_5_10_3.F,v 1.1 2008-09-17 04:42:07 j + ccsdt_lr_beta_4_4_23.F,v 1.1 2008-09-17 04:46:06 jha + ccsdt_lr_beta_2_6_15_1_1.F,v 1.1 2008-09-17 04:42:37 + ccsdt_lr_beta_3_1_3_2.F,v 1.1 2008-09-17 04:44:28 jh + ccsdt_lr_beta_4_2_2.F,v 1.1 2008-09-17 04:44:43 jham + OFFSET_ccsdt_lr_beta_2_5_3_6_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_6_14_2_1.F,v 1.1 2008-09-17 04:42:36 + ccsdt_lr_beta_4_4_13_1_1.F,v 1.1 2008-09-17 04:45:16 + ccsdt_lr_beta_2_8_28_8_1.F,v 1.1 2008-09-17 04:43:49 + OFFSET_ccsdt_lr_beta_2_1_3_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_4_7_2_1.F,v 1.1 2008-09-17 04:46:32 + ccsdt_lr_beta_2_5_3_4_1.F,v 1.1 2008-09-17 04:42:24 + OFFSET_ccsdt_lr_beta_4_3_1_1_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_4_4_21_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_7_2_1.F,v 1.1 2008-09-17 04:44:07 + ccsdt_lr_beta_2_8_25_4.F,v 1.1 2008-09-17 04:43:36 j + OFFSET_ccsdt_lr_beta_4_5_1_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_8_28_1_3.F,v 1.1 2008-09-17 04:43:41 + OFFSET_ccsdt_lr_beta_2_8_17_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_8_22_8_2_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_4_2_6_1_1.F,v 1.1 2008-09-17 04:44:51 + ccsdt_lr_beta_2_1_1_2.F,v 1.1 2008-09-17 04:41:46 jh + ccsdt_lr_beta_4_4_9_1_4.F,v 1.1 2008-09-17 04:46:38 + OFFSET_ccsdt_lr_beta_2_8_31_4_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_3_1_6.F,v 1.1 2008-09-17 04:44:30 jham + ccsdt_lr_beta_4_4_17_4_3_2.F,v 1.1 2008-09-17 04:45: + OFFSET_ccsdt_lr_beta_2_8_22_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_3_3_3.F,v 1.1 2008-09-17 04:45:00 jh + ccsdt_lr_beta_4_4_20_2.F,v 1.1 2008-09-17 04:46:00 j + ccsdt_lr_beta_2_8_15_4_2.F,v 1.1 2008-09-17 04:42:59 + OFFSET_ccsdt_lr_beta_2_8_29_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_9_13_4_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_5_1_1.F,v 1.1 2008-09-17 04:46:51 jh + ccsdt_lr_beta_2_8_32.F,v 1.1 2008-09-17 04:43:57 jha + OFFSET_ccsdt_lr_beta_4_4_25_5_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_9_12_3_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_4_17_7_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_5_3_2.F,v 1.1 2008-09-17 04:42:22 jh + ccsdt_lr_beta_2_6_7_4_1.F,v 1.1 2008-09-17 04:42:46 + ccsdt_lr_beta_4_4_9_7_1.F,v 1.1 2008-09-17 04:46:45 + OFFSET_ccsdt_lr_beta_2_8_31_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_8_22_8_2_2.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_4_4_9_10_1_1.F,v 1.1 2008-09-17 04:46: + ccsdt_lr_beta_2_9_13.F,v 1.1 2008-09-17 04:44:16 jha + ccsdt_lr_beta_2_6_7_3.F,v 1.1 2008-09-17 04:42:45 jh + ccsdt_lr_beta_2_8_1_1.F,v 1.1 2008-09-17 04:43:12 jh + ccsdt_lr_beta_4_4_17_8.F,v 1.1 2008-09-17 04:45:35 j + ccsdt_lr_beta_2_8_29_2.F,v 1.1 2008-09-17 04:43:50 j + ccsdt_lr_beta_2_2_1_4_1.F,v 1.1 2008-09-17 04:41:52 + ccsdt_lr_beta_2_8_15_6.F,v 1.1 2008-09-17 04:43:01 j + OFFSET_ccsdt_lr_beta_4_4_25_5_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_17_9_1.F,v 1.1 2008-09-17 04:45:37 + OFFSET_ccsdt_lr_beta_2_6_7_3_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_4_4_21_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_2_8_1.F,v 1.1 2008-09-17 04:3 + OFFSET_ccsdt_lr_beta_2_8_28_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_26_1.F,v 1.1 2008-09-17 04:43:37 j + ccsdt_lr_beta_2_6.F,v 1.1 2008-09-17 04:42:30 jhammo + ccsdt_lr_beta_2_6_14_1.F,v 1.1 2008-09-17 04:42:35 j + OFFSET_ccsdt_lr_beta_4_4_10_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_13_3_1.F,v 1.1 2008-09-17 04:42:54 + OFFSET_ccsdt_lr_beta_2_8_13_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_9_4_1.F,v 1.1 2008-09-17 04:44:21 jh + OFFSET_ccsdt_lr_beta_4_2_4_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_17_8_1.F,v 1.1 2008-09-17 04:45:36 + OFFSET_ccsdt_lr_beta_4_4_25_6_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_1_8_2_1.F,v 1.1 2008-09-17 04:45:5 + ccsdt_lr_beta_2_6_12_2_1.F,v 1.1 2008-09-17 04:42:33 + ccsdt_lr_beta_2_5_15_5.F,v 1.1 2008-09-17 04:42:15 j + ccsdt_lr_beta_2_5_3_6.F,v 1.1 2008-09-17 04:42:24 jh + ccsdt_lr_beta_1_3_3_1.F,v 1.1 2008-09-17 04:41:33 jh + ccsdt_lr_beta_4_4_9_2.F,v 1.1 2008-09-17 04:46:39 jh + OFFSET_ccsdt_lr_beta_2_5_17_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_4_4_25_1_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_8_28.F,v 1.1 2008-09-17 04:43:39 jha + OFFSET_ccsdt_lr_beta_2_8_24_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_1_3_3_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_9_13_3.F,v 1.1 2008-09-17 04:44:18 j + ccsdt_lr_beta_2_8_7.F,v 1.1 2008-09-17 04:44:06 jham + ccsdt_lr_beta_2_5_3_4.F,v 1.1 2008-09-17 04:42:23 jh + ccsdt_lr_beta_2_8_19_2.F,v 1.1 2008-09-17 04:43:10 j + OFFSET_ccsdt_lr_beta_2_3_1_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_8_34.F,v 1.1 2008-09-17 04:44:00 jha + ccsdt_lr_beta_2_8_25_3.F,v 1.1 2008-09-17 04:43:35 j + OFFSET_ccsdt_lr_beta_2_6_6_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_4_1_4_2_1.F,v 1.1 2008-09-17 04:45:5 + ccsdt_lr_beta_2_8_26_1_1.F,v 1.1 2008-09-17 04:43:37 + OFFSET_ccsdt_lr_beta_4_1_2_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_3_3_3_1.F,v 1.1 2008-09-17 04:45:00 + ccsdt_lr_beta_2_6_12_1_1.F,v 1.1 2008-09-17 04:42:32 + ccsdt_lr_beta_2_8_5.F,v 1.1 2008-09-17 04:44:04 jham + OFFSET_ccsdt_lr_beta_4_1_2_2_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_8_22_1_4_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_12_2.F,v 1.1 2008-09-17 04:45:14 j + OFFSET_ccsdt_lr_beta_4_3_4_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_lr_beta_4_3_1_3_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_8_28_8_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_22_8_1_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_2_8_31_4.F,v 1.1 2008-09-17 04:43:57 j + OFFSET_ccsdt_lr_beta_2_5_18_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_2_8_5_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_24_2.F,v 1.1 2008-09-17 04:46:08 j + ccsdt_lr_beta_2_8_22_6.F,v 1.1 2008-09-17 04:43:25 j + OFFSET_ccsdt_lr_beta_2_8_28_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_22_6_1.F,v 1.1 2008-09-17 04:43:25 + ccsdt_lr_beta_2_8_13_2_1.F,v 1.1 2008-09-17 04:42:53 + ccsdt_lr_beta_4_4_11.F,v 1.1 2008-09-17 04:45:12 jha + ccsdt_lr_beta_4_4_17_9_1_1.F,v 1.1 2008-09-17 04:45: + OFFSET_ccsdt_lr_beta_2_9_3_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_8_13_2.F,v 1.1 2008-09-17 04:42:53 j + ccsdt_lr_beta_2_8_28_6_1.F,v 1.1 2008-09-17 04:43:46 + ccsdt_lr_beta_2_5_18.F,v 1.1 2008-09-17 04:42:19 jha + ccsdt_lr_beta_4_4_7_2.F,v 1.1 2008-09-17 04:46:32 jh + ccsdt_lr_beta_2_5_16_1.F,v 1.1 2008-09-17 04:42:16 j + ccsdt_lr_beta_2_1_5_2.F,v 1.1 2008-09-17 04:41:49 jh + ccsdt_lr_beta_2_8_15_8_1.F,v 1.1 2008-09-17 04:43:03 + ccsdt_lr_beta_4_5_2_4.F,v 1.1 2008-09-17 04:46:56 jh + ccsdt_lr_beta_2_8_15_8.F,v 1.1 2008-09-17 04:43:03 j + OFFSET_ccsdt_lr_beta_4_2_5_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_1_3_7.F,v 1.1 2008-09-17 04:41:37 jham + ccsdt_lr_beta_4_4_21_1.F,v 1.1 2008-09-17 04:46:01 j + ccsdt_lr_beta_2_8_22_4.F,v 1.1 2008-09-17 04:43:21 j + OFFSET_ccsdt_lr_beta_2_8_19_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_8_33.F,v 1.1 2008-09-17 04:43:59 jha + OFFSET_ccsdt_lr_beta_2_5_3_7_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_15_2_1.F,v 1.1 2008-09-17 04:45:21 + ccsdt_lr_beta_4_3_4_2_1.F,v 1.1 2008-09-17 04:45:03 + OFFSET_ccsdt_lr_beta_2_9_4_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_lr_beta_2_9_13_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_10_2_1.F,v 1.1 2008-09-17 04:45:11 + ccsdt_lr_beta_1.F,v 1.3 2008-09-17 19:23:53 jhammond + OFFSET_ccsdt_lr_beta_4_1_3_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_3_1_5_1.F,v 1.1 2008-09-17 04:44:29 jh + OFFSET_ccsdt_lr_beta_4_4_12_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_5_1_3_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_8_2_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_lr_beta_2_5_10_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_2.F,v 1.1 2008-09-17 04:41:50 jhammo + ccsdt_lr_beta_4_4_1_10_2.F,v 1.1 2008-09-17 04:45:44 + ccsdt_lr_beta_2_7_1.F,v 1.1 2008-09-17 04:42:49 jham + ccsdt_lr_beta_2.F,v 1.3 2008-09-17 19:23:54 jhammond + OFFSET_ccsdt_lr_beta_4_5_3_4_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_25_5_2.F,v 1.1 2008-09-17 04:46:19 + OFFSET_ccsdt_lr_beta_2_8_25_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_2_2_4_3_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_6_7_3_1.F,v 1.1 2008-09-17 04:42:45 + ccsdt_lr_beta_2_5_4_2.F,v 1.1 2008-09-17 04:42:26 jh + ccsdt_lr_beta_4_4_1_9_2_1.F,v 1.1 2008-09-17 04:45:5 + ccsdt_lr_beta_2_8_12.F,v 1.1 2008-09-17 04:42:52 jha + ccsdt_lr_beta_2_8_28_1.F,v 1.1 2008-09-17 04:43:40 j + ccsdt_lr_beta_2_6_4.F,v 1.1 2008-09-17 04:42:42 jham + OFFSET_ccsdt_lr_beta_4_4_17_7_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_21_1_1.F,v 1.1 2008-09-17 04:46:02 + ccsdt_lr_beta_2_5_3_2_1.F,v 1.1 2008-09-17 04:42:22 + ccsdt_lr_beta_4_4_25_5_1_2.F,v 1.1 2008-09-17 04:46: + ccsdt_lr_beta_2_6_14_2.F,v 1.1 2008-09-17 04:42:36 j + ccsdt_lr_beta_4_3_1_4_1.F,v 1.1 2008-09-17 04:44:55 + ccsdt_lr_beta_4_4_1_8_2.F,v 1.1 2008-09-17 04:45:56 + OFFSET_ccsdt_lr_beta_4_2_1.F,v 1.1 2008-09-17 04:40: + OFFSET_ccsdt_lr_beta_4_4_17_4_3_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_5_12.F,v 1.1 2008-09-17 04:42:11 jha + ccsdt_lr_beta_2_5_11_1.F,v 1.1 2008-09-17 04:42:10 j + ccsdt_lr_beta_2_2_8.F,v 1.1 2008-09-17 04:41:58 jham + OFFSET_ccsdt_lr_beta_4_4_13_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_13_4_1.F,v 1.1 2008-09-17 04:45:18 + ccsdt_lr_beta_4_4_25_2.F,v 1.1 2008-09-17 04:46:12 j + ccsdt_lr_beta_4_1_2.F,v 1.1 2008-09-17 04:44:37 jham + ccsdt_lr_beta_2_8_15_1_2_1.F,v 1.1 2008-09-17 04:42: + OFFSET_ccsdt_lr_beta_4_5_3_3_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_3_1_4.F,v 1.1 2008-09-17 04:44:55 jh + ccsdt_lr_beta_2_8_22_4_4_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_2_8_31_4_1.F,v 1.1 2008-09-17 04:43:57 + OFFSET_ccsdt_lr_beta_2_8_22_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_2_1_4_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_4_17_10_1_1.F,v 1.1 2008-09-17 04:45 + OFFSET_ccsdt_lr_beta_4_4_9_9_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_15_4_2_1.F,v 1.1 2008-09-17 04:42: + ccsdt_lr_beta_2_8_22_4_1.F,v 1.1 2008-09-17 04:43:22 + OFFSET_ccsdt_lr_beta_2_8_22_7_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_6_7_1.F,v 1.1 2008-09-17 04:42:45 jh + ccsdt_lr_beta_4_1_2_1_1.F,v 1.1 2008-09-17 04:44:38 + ccsdt_lr_beta_4_3_3_2_1.F,v 1.1 2008-09-17 04:44:59 + OFFSET_ccsdt_lr_beta_2_8_30_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_5_9_2.F,v 1.1 2008-09-17 04:42:29 jh + OFFSET_ccsdt_lr_beta_2_5_7_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_9_12_1_1.F,v 1.1 2008-09-17 04:44:14 + OFFSET_ccsdt_lr_beta_2_8_18_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_1_3_4_3.F,v 1.1 2008-09-17 04:41:35 jh + OFFSET_ccsdt_lr_beta_2_8_31_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_29_2_1.F,v 1.1 2008-09-17 04:43:50 + ccsdt_lr_beta_4_2_1.F,v 1.1 2008-09-17 04:44:41 jham + ccsdt_lr_beta_2_9_11_2.F,v 1.1 2008-09-17 04:44:11 j + ccsdt_lr_beta_4_2_5_2_1.F,v 1.1 2008-09-17 04:44:50 + ccsdt_lr_beta_1_3_8_1.F,v 1.1 2008-09-17 04:41:39 jh + ccsdt_lr_beta_4_4_9_9.F,v 1.1 2008-09-17 04:46:49 jh + OFFSET_ccsdt_lr_beta_4_4_10_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_10_1_1.F,v 1.1 2008-09-17 04:45:11 + ccsdt_lr_beta_4_1_1_2.F,v 1.1 2008-09-17 04:44:37 jh + OFFSET_ccsdt_lr_beta_4_4_25_6_2_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_4_2_1_2_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_2_1_3_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_1_2.F,v 1.1 2008-09-17 04:45:48 jh + ccsdt_lr_beta_4_4_17_1_4.F,v 1.1 2008-09-17 04:45:27 + ccsdt_lr_beta_4_3_4_3_1.F,v 1.1 2008-09-17 04:45:04 + OFFSET_ccsdt_lr_beta_4_3_3_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_lr_beta_4_1_2_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_1_2_1.F,v 1.1 2008-09-17 04:41:46 jh + ccsdt_lr_beta_4_4_9_8_1_1.F,v 1.1 2008-09-17 04:46:4 + OFFSET_ccsdt_lr_beta_4_4_25_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_4_2_5_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_9_13_1.F,v 1.1 2008-09-17 04:44:16 j + OFFSET_ccsdt_lr_beta_4_4_15_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_3_2.F,v 1.1 2008-09-17 04:46:24 jh + ccsdt_lr_beta_2_3_1.F,v 1.1 2008-09-17 04:42:00 jham + ccsdt_lr_beta_2_5_10_2.F,v 1.1 2008-09-17 04:42:06 j + OFFSET_ccsdt_lr_beta_2_5_15_4_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_3_1_5.F,v 1.1 2008-09-17 04:44:55 jh + OFFSET_ccsdt_lr_beta_2_8_32_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_1_4_2.F,v 1.1 2008-09-17 04:41:39 jham + OFFSET_ccsdt_lr_beta_2_7_2_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_4_9_1_3.F,v 1.1 2008-09-17 04:46:37 + ccsdt_lr_beta_4_2_1_2_1.F,v 1.1 2008-09-17 04:44:42 + ccsdt_lr_beta_2_8_28_8.F,v 1.1 2008-09-17 04:43:48 j + ccsdt_lr_beta_2_6_7_4_2.F,v 1.1 2008-09-17 04:42:47 + ccsdt_lr_beta_2_9_12_1.F,v 1.1 2008-09-17 04:44:13 j + OFFSET_ccsdt_lr_beta_2_6_15_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_2_4_2_1.F,v 1.1 2008-09-17 04:44:48 + ccsdt_lr_beta_2_7_2.F,v 1.1 2008-09-17 04:42:49 jham + ccsdt_lr_beta_2_8_9_1.F,v 1.1 2008-09-17 04:44:08 jh + ccsdt_lr_beta_2_6_1_3.F,v 1.1 2008-09-17 04:42:39 jh + 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OFFSET_ccsdt_lr_beta_2_2_9_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_8_22_4_3_1.F,v 1.1 2008-09-17 04:43: + OFFSET_ccsdt_lr_beta_4_4_7_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_1_9_2.F,v 1.1 2008-09-17 04:45:58 + OFFSET_ccsdt_lr_beta_2_3_3_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_4_1_1_2_2.F,v 1.1 2008-09-17 04:45:4 + ccsdt_lr_beta_2_8_2_3_1.F,v 1.1 2008-09-17 04:43:52 + ccsdt_lr_beta_4_2_5_2.F,v 1.1 2008-09-17 04:44:50 jh + OFFSET_ccsdt_lr_beta_2_4_4_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_3_1_2_3.F,v 1.1 2008-09-17 04:44:27 jh + OFFSET_ccsdt_lr_beta_4_4_3_1_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_9_11_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_28_4_1.F,v 1.1 2008-09-17 04:43:44 + OFFSET_ccsdt_lr_beta_2_8_28_7_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_9.F,v 1.1 2008-09-17 04:46:34 jham + ccsdt_lr_beta_2_8_13.F,v 1.1 2008-09-17 04:42:52 jha + ccsdt_lr_beta_4_2_6_2.F,v 1.1 2008-09-17 04:44:51 jh + ccsdt_lr_beta_2_3_3.F,v 1.1 2008-09-17 04:42:01 jham + ccsdt_lr_beta_4_4_9_4_3_1.F,v 1.1 2008-09-17 04:46:4 + ccsdt_lr_beta_2_9_13_1_1.F,v 1.1 2008-09-17 04:44:17 + OFFSET_ccsdt_lr_beta_2_7_1.F,v 1.1 2008-09-17 04:39: + ccsdt_lr_beta_4_3_1_6.F,v 1.1 2008-09-17 04:44:56 jh + ccsdt_lr_beta_2_5_10_4_1.F,v 1.1 2008-09-17 04:42:08 + OFFSET_ccsdt_lr_beta_2_5_15_5_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_4_14_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_4_24_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_2_5_3_1.F,v 1.1 2008-09-17 04:3 + OFFSET_ccsdt_lr_beta_2_8_12_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_2_9_12_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_12_1_1.F,v 1.1 2008-09-17 04:45:14 + ccsdt_lr_beta_4_2_3_1.F,v 1.1 2008-09-17 04:44:45 jh + ccsdt_lr_beta_2_8_8_1.F,v 1.1 2008-09-17 04:44:08 jh + OFFSET_ccsdt_lr_beta_2_6_1.F,v 1.1 2008-09-17 04:39: + ccsdt_lr_beta_4_4_25_1_2_1.F,v 1.1 2008-09-17 04:46: + ccsdt_lr_beta_2_8_15_8_1_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_2_8_22_1_3.F,v 1.1 2008-09-17 04:43:18 + OFFSET_ccsdt_lr_beta_4_4_1_9_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4.F,v 1.3 2008-09-17 19:23:55 jhammond + ccsdt_lr_beta_4_5_1_2.F,v 1.1 2008-09-17 04:46:52 jh + ccsdt_lr_beta_2_8_28_1_1.F,v 1.1 2008-09-17 04:43:40 + OFFSET_ccsdt_lr_beta_4_5_1_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_28_1_4_1.F,v 1.1 2008-09-17 04:43: + OFFSET_ccsdt_lr_beta_2_8_21_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_4_17_4_2.F,v 1.1 2008-09-17 04:45:30 + ccsdt_lr_beta_4_4_5_4.F,v 1.1 2008-09-17 04:46:28 jh + OFFSET_ccsdt_lr_beta_2_5_10_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_4.F,v 1.1 2008-09-17 04:42:02 jhammo + ccsdt_lr_beta_2_4_3_1.F,v 1.1 2008-09-17 04:42:04 jh + ccsdt_lr_beta_2_5_2.F,v 1.1 2008-09-17 04:42:21 jham + ccsdt_lr_beta_1_4_1.F,v 1.1 2008-09-17 04:41:39 jham + ccsdt_lr_beta_2_9_11_1_1.F,v 1.1 2008-09-17 04:44:11 + ccsdt_lr_beta_2_6_5.F,v 1.1 2008-09-17 04:42:43 jham + OFFSET_ccsdt_lr_beta_4_4_25_4_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_25_5_1.F,v 1.1 2008-09-17 04:46:18 + 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eomccsdtq_y1_13_3.F,v 1.2 2005-12-19 19:04:02 kowals + eomccsdtq_y3_19.F,v 1.2 2005-12-19 19:04:19 kowalski + eomccsdtq_y3_19_4.F,v 1.2 2005-12-19 19:04:20 kowals + OFFSET_eomccsdtq_y3_23_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_x3_11_1_1.F,v 1.2 2005-12-19 19:03:51 kowa + OFFSET_eomccsdtq_y1_20_6_1_4_1.F,v 1.2 2005-12-19 19 + OFFSET_eomccsdtq_y1_13_4_5_1_1.F,v 1.2 2005-12-19 19 + eomccsdtq_y1_4_5_1.F,v 1.2 2005-12-19 19:04:08 kowal + eomccsdtq_x4_11_2_1.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_y2_9_2_3.F,v 1.2 2005-12-19 19:04:18 kowal + eomccsdtq_y1_12_5_3.F,v 1.2 2005-12-19 19:04:01 kowa + eomccsdtq_x4_9_5_2.F,v 1.2 2005-12-19 19:04:00 kowal + eomccsdtq_y1_7_5.F,v 1.2 2005-12-19 19:04:10 kowalsk + eomccsdtq_y2_28_1.F,v 1.2 2005-12-19 19:04:16 kowals + eomccsdtq_x4_10.F,v 1.2 2005-12-19 19:03:55 kowalski + eomccsdtq_x4_14_1_1.F,v 1.2 2005-12-19 19:03:57 kowa + eomccsdtq_y2_9_5.F,v 1.2 2005-12-19 19:04:18 kowalsk + eomccsdtq_x2_12.F,v 1.2 2005-12-19 19:03:48 kowalski + eomccsdtq_y2_22_1_2.F,v 1.2 2005-12-19 19:04:14 kowa + OFFSET_eomccsdtq_x2_3_2_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_density1_5_12.F,v 1.2 2005-12-19 19:03:44 + eomccsdtq_density1_5_4_7_2.F,v 1.2 2005-12-19 19:03: + eomccsdtq_density1_5_11_4.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_x3_2_2.F,v 1.2 2005-12-19 19:03:54 kowalsk + eomccsdtq_x4_1_2_1.F,v 1.2 2005-12-19 19:03:58 kowal + OFFSET_eomccsdtq_y1_19_14_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_density1_6_4.F,v 1.2 2005-12-19 19:03:46 k + eomccsdtq_y2_27_1_1.F,v 1.2 2005-12-19 19:04:16 kowa + eomccsdtq_y2_30_1.F,v 1.2 2005-12-19 19:04:17 kowals + OFFSET_eomccsdtq_y3_11_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_11_1_2.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_x4_14_3_2.F,v 1.2 2005-12-19 19:03:57 kowa + eomccsdtq_x2_15_3.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_y2_22_8_1.F,v 1.2 2005-12-19 19:04:14 kowa + eomccsdtq_y1_19_3_2.F,v 1.2 2005-12-19 19:04:06 kowa + eomccsdtq_y3_12_6_1.F,v 1.2 2005-12-19 19:04:19 kowa + eomccsdtq_y2_12_2_2.F,v 1.2 2005-12-19 19:04:12 kowa + eomccsdtq_x3_12_1_1.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_x4_3.F,v 1.2 2005-12-19 19:03:58 kowalski + eomccsdtq_x4_11_5_1.F,v 1.2 2005-12-19 19:03:56 kowa + OFFSET_eomccsdtq_y1_4_1.F,v 1.2 2005-12-19 19:03:38 + OFFSET_eomccsdtq_y2_9_3_1.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_x2_9.F,v 1.2 2005-12-19 19:03:51 kowalski + eomccsdtq_y2_29_4_1.F,v 1.2 2005-12-19 19:04:17 kowa + eomccsdtq_y2_10_3.F,v 1.2 2005-12-19 19:04:11 kowals + eomccsdtq_y3_27_2_1_1.F,v 1.2 2005-12-19 19:04:21 ko + eomccsdtq_x4_9_1_2.F,v 1.2 2005-12-19 19:04:00 kowal + eomccsdtq_y1_13_7_1.F,v 1.2 2005-12-19 19:04:02 kowa + OFFSET_eomccsdtq_x4_15_5_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_13_6_3.F,v 1.2 2005-12-19 19:04:02 kowa + eomccsdtq_y3_15.F,v 1.2 2005-12-19 19:04:19 kowalski + eomccsdtq_y3_13.F,v 1.2 2005-12-19 19:04:19 kowalski + eomccsdtq_x4_13_1_2_2.F,v 1.2 2005-12-19 19:03:56 ko + eomccsdtq_y2_1_1.F,v 1.2 2005-12-19 19:04:14 kowalsk + OFFSET_eomccsdtq_y1_14_5_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_22_1_3_1.F,v 1.2 2005-12-19 19:04:14 ko + eomccsdtq_y2_18_3.F,v 1.2 2005-12-19 19:04:13 kowals + OFFSET_eomccsdtq_y2_22_2_4_1.F,v 1.2 2005-12-19 19:0 + OFFSET_eomccsdtq_x4_9_7_1_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y1_19_8_2.F,v 1.2 2005-12-19 19:04:06 kowa + eomccsdtq_x3_12_1_3.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_density1_5_5_4.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_y2_12_11.F,v 1.2 2005-12-19 19:04:12 kowal + eomccsdtq_density1_5_4_4.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_x3_12_1_2.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_y1_17_3.F,v 1.2 2005-12-19 19:04:04 kowals + OFFSET_eomccsdtq_x4_9_1.F,v 1.2 2005-12-19 19:03:34 + eomccsdtq_y2_9_2_2_1.F,v 1.2 2005-12-19 19:04:18 kow + eomccsdtq_y1_5_5.F,v 1.2 2005-12-19 19:04:09 kowalsk + OFFSET_eomccsdtq_x3_11_2_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x3_12_9_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x4_1_5_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y1_22_3_1_1.F,v 1.2 2005-12-19 19:04:08 ko + eomccsdtq_x4_9_1_3.F,v 1.2 2005-12-19 19:04:00 kowal + OFFSET_eomccsdtq_y1_22_1.F,v 1.2 2005-12-19 19:03:37 + eomccsdtq_y1_19_18.F,v 1.2 2005-12-19 19:04:05 kowal + eomccsdtq_y3_11_2_1.F,v 1.2 2005-12-19 19:04:18 kowa + eomccsdtq_y2_9_2_4.F,v 1.2 2005-12-19 19:04:18 kowal + OFFSET_eomccsdtq_density1_5_5_1.F,v 1.2 2005-12-19 1 + OFFSET_eomccsdtq_x2_18_1.F,v 1.2 2005-12-19 19:03:31 + eomccsdtq_y2_22_1_3_2.F,v 1.2 2005-12-19 19:04:14 ko + eomccsdtq_x3_12_3_1.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_y4_14.F,v 1.2 2005-12-19 19:04:22 kowalski + OFFSET_eomccsdtq_y2_9_2_2_1.F,v 1.2 2005-12-19 19:03 + OFFSET_eomccsdtq_x3_11_1.F,v 1.2 2005-12-19 19:03:31 + eomccsdtq_y3_10_5.F,v 1.2 2005-12-19 19:04:18 kowals + eomccsdtq_x3_12_1_2_1.F,v 1.2 2005-12-19 19:03:52 ko + OFFSET_eomccsdtq_y1_19_15_1_1.F,v 1.2 2005-12-19 19: + eomccsdtq_y2_27_1.F,v 1.2 2005-12-19 19:04:16 kowals + OFFSET_eomccsdtq_x4_21_3_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x3_12_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_11_3.F,v 1.2 2005-12-19 19:04:01 kowals + eomccsdtq_x4_15_3.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_y2_22_1_3.F,v 1.2 2005-12-19 19:04:14 kowa + eomccsdtq_x4_1_3_1.F,v 1.2 2005-12-19 19:03:58 kowal + eomccsdtq_x2_15_3_1.F,v 1.2 2005-12-19 19:03:49 kowa + OFFSET_eomccsdtq_y4_6_1.F,v 1.2 2005-12-19 19:03:42 + eomccsdtq_x4_14_1_2.F,v 1.2 2005-12-19 19:03:57 kowa + eomccsdtq_y1_14_6.F,v 1.2 2005-12-19 19:04:03 kowals + OFFSET_eomccsdtq_x4_9_7_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x4_3_2.F,v 1.2 2005-12-19 19:03:58 kowalsk + eomccsdtq_x3_3_3.F,v 1.2 2005-12-19 19:03:54 kowalsk + eomccsdtq_y2_25_4_1.F,v 1.2 2005-12-19 19:04:15 kowa + eomccsdtq_y2_29.F,v 1.2 2005-12-19 19:04:16 kowalski + eomccsdtq_x2_12_7.F,v 1.2 2005-12-19 19:03:49 kowals + OFFSET_eomccsdtq_y2_29_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_19_12_3.F,v 1.2 2005-12-19 19:04:04 kow + eomccsdtq_x4_14_3.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_y2_23_2_2.F,v 1.2 2005-12-19 19:04:15 kowa + eomccsdtq_x3_11_7_3_1.F,v 1.2 2005-12-19 19:03:52 ko + OFFSET_eomccsdtq_y1_19_20_1.F,v 1.2 2005-12-19 19:03 + OFFSET_eomccsdtq_y1_19_16_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y1_19_20_1.F,v 1.2 2005-12-19 19:04:05 kow + eomccsdtq_y2_11_5.F,v 1.2 2005-12-19 19:04:11 kowals + eomccsdtq_y3_2_2.F,v 1.2 2005-12-19 19:04:21 kowalsk + eomccsdtq_y3_3.F,v 1.2 2005-12-19 19:04:21 kowalski + eomccsdtq_y1_17_1_2.F,v 1.2 2005-12-19 19:04:03 kowa + eomccsdtq_y1_19_8_1.F,v 1.2 2005-12-19 19:04:06 kowa + OFFSET_eomccsdtq_y1_15_1.F,v 1.2 2005-12-19 19:03:36 + eomccsdtq_density1_5_17.F,v 1.2 2005-12-19 19:03:45 + eomccsdtq_x2_12_2.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_y1_19_6_3.F,v 1.2 2005-12-19 19:04:06 kowa + eomccsdtq_x2_12_1_2_2.F,v 1.2 2005-12-19 19:03:49 ko + OFFSET_eomccsdtq_x3_11_7_4_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_x4_7.F,v 1.2 2005-12-19 19:03:59 kowalski + eomccsdtq_y2_22_4.F,v 1.2 2005-12-19 19:04:14 kowals + OFFSET_eomccsdtq_y2_27_1.F,v 1.2 2005-12-19 19:03:40 + eomccsdtq_density1_3_4.F,v 1.2 2005-12-19 19:03:43 k + eomccsdtq_x2_12_1_2.F,v 1.2 2005-12-19 19:03:48 kowa + OFFSET_eomccsdtq_density1_5_12_3_2_1.F,v 1.2 2005-12 + eomccsdtq_y2_29_2_1.F,v 1.2 2005-12-19 19:04:16 kowa + eomccsdtq_y2_19_2.F,v 1.2 2005-12-19 19:04:13 kowals + OFFSET_eomccsdtq_x3_3_2_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y1_5_2_1.F,v 1.2 2005-12-19 19:04:08 kowal + OFFSET_eomccsdtq_y1_17_6_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_13_13_1_1_1.F,v 1.2 2005-12-19 19:04:02 + eomccsdtq_y2_1.F,v 1.2 2005-12-19 19:04:11 kowalski + OFFSET_eomccsdtq_y1_13_13_1_1_1.F,v 1.2 2005-12-19 1 + eomccsdtq_y3_3_1.F,v 1.2 2005-12-19 19:04:21 kowalsk + eomccsdtq_density1_5_17_2.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_y1_12_4_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x4_2_1.F,v 1.2 2005-12-19 19:03:34 + eomccsdtq_y1_19_15_3_1_1.F,v 1.2 2005-12-19 19:04:04 + OFFSET_eomccsdtq_density1_5_17_1_1.F,v 1.2 2005-12-1 + eomccsdtq_y1_20_6_1_4_3.F,v 1.2 2005-12-19 19:04:07 + eomccsdtq_y4_6_4.F,v 1.2 2005-12-19 19:04:23 kowalsk + eomccsdtq_density1_2.F,v 1.2 2005-12-19 19:03:42 kow + eomccsdtq_y2_19_6_1_2.F,v 1.2 2005-12-19 19:04:14 ko + eomccsdtq_y2_11_3_1.F,v 1.2 2005-12-19 19:04:11 kowa + eomccsdtq_x3_16.F,v 1.2 2005-12-19 19:03:53 kowalski + eomccsdtq_y3_5.F,v 1.2 2005-12-19 19:04:21 kowalski + eomccsdtq_y3_10_2_3.F,v 1.2 2005-12-19 19:04:18 kowa + eomccsdtq_x4_8_1_4.F,v 1.2 2005-12-19 19:03:59 kowal + eomccsdtq_x3_4_1.F,v 1.2 2005-12-19 19:03:54 kowalsk + OFFSET_eomccsdtq_y2_10_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_19_22.F,v 1.2 2005-12-19 19:04:05 kowal + eomccsdtq_x3_3.F,v 1.2 2005-12-19 19:03:54 kowalski + eomccsdtq_x2_2.F,v 1.2 2005-12-19 19:03:51 kowalski + OFFSET_eomccsdtq_y1_14_6_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_19_15_1_1.F,v 1.2 2005-12-19 19:04:04 k + OFFSET_eomccsdtq_x3_4_1.F,v 1.2 2005-12-19 19:03:32 + OFFSET_eomccsdtq_y1_13_10_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y1_10_2.F,v 1.2 2005-12-19 19:04:01 kowals + eomccsdtq_density1_6_5.F,v 1.2 2005-12-19 19:03:46 k + eomccsdtq_y4_5.F,v 1.2 2005-12-19 19:04:22 kowalski + OFFSET_eomccsdtq_x3_1_3_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y3_12_3_2.F,v 1.2 2005-12-19 19:04:19 kowa + OFFSET_eomccsdtq_density1_5_12_3_1.F,v 1.2 2005-12-1 + OFFSET_eomccsdtq_y3_11_2_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y2_25_4_2_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_density1_5.F,v 1.2 2005-12-19 19:03:44 kow + eomccsdtq_y1_17_1.F,v 1.2 2005-12-19 19:04:03 kowals + OFFSET_eomccsdtq_y1_19_4_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x4_9_2_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x4_13_2.F,v 1.2 2005-12-19 19:03:56 kowals + eomccsdtq_y1_19_2_6_1_1.F,v 1.2 2005-12-19 19:04:06 + eomccsdtq_y2_9_4.F,v 1.2 2005-12-19 19:04:18 kowalsk + eomccsdtq_y1_19_16_2_1.F,v 1.2 2005-12-19 19:04:04 k + eomccsdtq_x3_2_5.F,v 1.2 2005-12-19 19:03:54 kowalsk + eomccsdtq_x4_8_7_3.F,v 1.2 2005-12-19 19:03:59 kowal + OFFSET_eomccsdtq_x4_8_7_1.F,v 1.2 2005-12-19 19:03:3 + OFFSET_eomccsdtq_y2_9_2_1.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_y1_4_5_2.F,v 1.2 2005-12-19 19:04:08 kowal + eomccsdtq_x3_12_7_3_1.F,v 1.2 2005-12-19 19:03:52 ko + eomccsdtq_y1_15_4_3.F,v 1.2 2005-12-19 19:04:03 kowa + OFFSET_eomccsdtq_y1_13_10_1_1.F,v 1.2 2005-12-19 19: + eomccsdtq_y1_13_2.F,v 1.2 2005-12-19 19:04:02 kowals + eomccsdtq_x3_11_7_4_1.F,v 1.2 2005-12-19 19:03:52 ko + eomccsdtq_x4_3_3.F,v 1.2 2005-12-19 19:03:58 kowalsk + OFFSET_eomccsdtq_y4_15_1.F,v 1.2 2005-12-19 19:03:42 + eomccsdtq_y2_12_7_2.F,v 1.2 2005-12-19 19:04:13 kowa + OFFSET_eomccsdtq_y4_12_1.F,v 1.2 2005-12-19 19:03:42 + eomccsdtq_x4_9_11_1.F,v 1.2 2005-12-19 19:04:00 kowa + eomccsdtq_density1_3_6_2.F,v 1.2 2005-12-19 19:03:44 + eomccsdtq_x3_12_4.F,v 1.2 2005-12-19 19:03:52 kowals + OFFSET_eomccsdtq_y1_4_6_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y2_11_4.F,v 1.2 2005-12-19 19:04:11 kowals + eomccsdtq_density1_5_10_4.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_x3_2_3_1.F,v 1.2 2005-12-19 19:03:54 kowal + OFFSET_eomccsdtq_x3_11_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_8_7_4.F,v 1.2 2005-12-19 19:03:59 kowal + eomccsdtq_y3_7_3.F,v 1.2 2005-12-19 19:04:22 kowalsk + OFFSET_eomccsdtq_density1_5_8_1.F,v 1.2 2005-12-19 1 + eomccsdtq_y3_16.F,v 1.2 2005-12-19 19:04:19 kowalski + eomccsdtq_y2_5_3.F,v 1.2 2005-12-19 19:04:17 kowalsk + eomccsdtq_density1_5_10_3.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_x4_6_1.F,v 1.2 2005-12-19 19:03:59 kowalsk + OFFSET_eomccsdtq_x3_8_1.F,v 1.2 2005-12-19 19:03:33 + eomccsdtq_x3_1_1.F,v 1.2 2005-12-19 19:03:54 kowalsk + eomccsdtq_y3_18.F,v 1.2 2005-12-19 19:04:19 kowalski + OFFSET_eomccsdtq_y1_16_1.F,v 1.2 2005-12-19 19:03:36 + eomccsdtq_x4_13_3_1.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_y2_12_2_1.F,v 1.2 2005-12-19 19:04:12 kowa + eomccsdtq_y2_4_4.F,v 1.2 2005-12-19 19:04:17 kowalsk + eomccsdtq_y1_1.F,v 1.2 2005-12-19 19:04:01 kowalski + eomccsdtq_x4_9_7_3.F,v 1.2 2005-12-19 19:04:01 kowal + OFFSET_eomccsdtq_y1_7_6_2_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y1_22_4_1_1_1.F,v 1.2 2005-12-19 19:04:08 + eomccsdtq_y1_19_24.F,v 1.2 2005-12-19 19:04:05 kowal + eomccsdtq_y1_20_6_1_4.F,v 1.2 2005-12-19 19:04:07 ko + eomccsdtq_x4_23_1.F,v 1.2 2005-12-19 19:03:58 kowals + eomccsdtq_y1_19_16_2_1_1.F,v 1.2 2005-12-19 19:04:04 + eomccsdtq_y2_12_5_2_1.F,v 1.2 2005-12-19 19:04:12 ko + OFFSET_eomccsdtq_y1_19_15_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_x4_15_2_2.F,v 1.2 2005-12-19 19:03:57 kowa + OFFSET_eomccsdtq_x4_9_3_1.F,v 1.2 2005-12-19 19:03:3 + OFFSET_eomccsdtq_y1_19_2_4_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y1_15_4.F,v 1.2 2005-12-19 19:04:03 kowals + OFFSET_eomccsdtq_y2_6_1.F,v 1.2 2005-12-19 19:03:40 + eomccsdtq_y1_7_13_2.F,v 1.2 2005-12-19 19:04:09 kowa + eomccsdtq_y3_12_1.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_y4_11_1.F,v 1.2 2005-12-19 19:04:22 kowals + eomccsdtq_y1_5_5_1.F,v 1.2 2005-12-19 19:04:09 kowal + eomccsdtq_density1_5_11_4_1_2.F,v 1.2 2005-12-19 19: + eomccsdtq_y4_9.F,v 1.2 2005-12-19 19:04:23 kowalski + eomccsdtq_y1_1_2_1.F,v 1.2 2005-12-19 19:04:06 kowal + OFFSET_eomccsdtq_y1_19_16_2_1_1.F,v 1.2 2005-12-19 1 + eomccsdtq_x3_2_4.F,v 1.2 2005-12-19 19:03:54 kowalsk + eomccsdtq_y1_19_12_1.F,v 1.2 2005-12-19 19:04:04 kow + eomccsdtq_x3_7.F,v 1.2 2005-12-19 19:03:55 kowalski + eomccsdtq_density1_5_6_2.F,v 1.2 2005-12-19 19:03:46 + OFFSET_eomccsdtq_density1_5_10_1.F,v 1.2 2005-12-19 + eomccsdtq_y1_20_6_1.F,v 1.2 2005-12-19 19:04:07 kowa + eomccsdtq_y2_24_1.F,v 1.2 2005-12-19 19:04:15 kowals + OFFSET_eomccsdtq_y2_10_5_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_20_4.F,v 1.2 2005-12-19 19:03:58 kowals + eomccsdtq_y2_9_3.F,v 1.2 2005-12-19 19:04:18 kowalsk + eomccsdtq_y1_7_2_2_2_1.F,v 1.2 2005-12-19 19:04:09 k + eomccsdtq_x2_7.F,v 1.2 2005-12-19 19:03:51 kowalski + eomccsdtq_y1_1_2_2.F,v 1.2 2005-12-19 19:04:06 kowal + OFFSET_eomccsdtq_x4_24_1.F,v 1.2 2005-12-19 19:03:34 + eomccsdtq_y1_5_5_2.F,v 1.2 2005-12-19 19:04:09 kowal + eomccsdtq_density1_5_9_1.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_x4_12_1.F,v 1.2 2005-12-19 19:03:56 kowals + eomccsdtq_y2_29_1.F,v 1.2 2005-12-19 19:04:16 kowals + eomccsdtq_y1_12_6.F,v 1.2 2005-12-19 19:04:01 kowals + OFFSET_eomccsdtq_density1_5_11_4_1.F,v 1.2 2005-12-1 + OFFSET_eomccsdtq_y2_12_15_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_x2_3_2.F,v 1.2 2005-12-19 19:03:51 kowalsk + OFFSET_eomccsdtq_y2_23_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y3_10_7.F,v 1.2 2005-12-19 19:04:18 kowals + eomccsdtq_y1_19_1.F,v 1.2 2005-12-19 19:04:04 kowals + eomccsdtq_y1_4.F,v 1.2 2005-12-19 19:04:08 kowalski + eomccsdtq_y1_7_14_3.F,v 1.2 2005-12-19 19:04:09 kowa + eomccsdtq_y3_13_2.F,v 1.2 2005-12-19 19:04:19 kowals + OFFSET_eomccsdtq_y2_19_1.F,v 1.2 2005-12-19 19:03:39 + OFFSET_eomccsdtq_y2_2_1.F,v 1.2 2005-12-19 19:03:40 + eomccsdtq_x4_14.F,v 1.2 2005-12-19 19:03:57 kowalski + eomccsdtq_y1_19_1_4_3_1.F,v 1.2 2005-12-19 19:04:05 + eomccsdtq_y1_19_1_2.F,v 1.2 2005-12-19 19:04:05 kowa + eomccsdtq_y1_5_2_2.F,v 1.2 2005-12-19 19:04:08 kowal + OFFSET_eomccsdtq_y1_13_13_1_1.F,v 1.2 2005-12-19 19: + eomccsdtq_x4_1_2_2.F,v 1.2 2005-12-19 19:03:58 kowal + eomccsdtq_x3_2_3_2.F,v 1.2 2005-12-19 19:03:54 kowal + eomccsdtq_y1_21_2_1.F,v 1.2 2005-12-19 19:04:07 kowa + eomccsdtq_y2_10_7.F,v 1.2 2005-12-19 19:04:11 kowals + eomccsdtq_y1_19_13_1.F,v 1.2 2005-12-19 19:04:04 kow + OFFSET_eomccsdtq_y1_19_1_2_1.F,v 1.2 2005-12-19 19:0 + OFFSET_eomccsdtq_y1_13_4_4_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_x3_11_2.F,v 1.2 2005-12-19 19:03:52 kowals + eomccsdtq_x4_1_2_3.F,v 1.2 2005-12-19 19:03:58 kowal + eomccsdtq_y1_7_2_3.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_y1_7_6_1.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_y1_3.F,v 1.2 2005-12-19 19:04:08 kowalski + OFFSET_eomccsdtq_y4_2_1.F,v 1.2 2005-12-19 19:03:42 + eomccsdtq_x4_9_8_3.F,v 1.2 2005-12-19 19:04:01 kowal + OFFSET_eomccsdtq_y1_20_6_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_29_1_1.F,v 1.2 2005-12-19 19:04:16 kowa + OFFSET_eomccsdtq_x4_11_1.F,v 1.2 2005-12-19 19:03:33 + eomccsdtq_y2_12_2_4.F,v 1.2 2005-12-19 19:04:12 kowa + OFFSET_eomccsdtq_y1_19_24_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y1_19_24_1_1.F,v 1.2 2005-12-19 19:04:05 k + eomccsdtq_y1_7_14.F,v 1.2 2005-12-19 19:04:09 kowals + OFFSET_eomccsdtq_y1_7_4_2_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_x3_1.F,v 1.2 2005-12-19 19:03:51 kowalski + OFFSET_eomccsdtq_y2_12_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_22_1_1_1.F,v 1.2 2005-12-19 19:04:07 ko + eomccsdtq_y2_8.F,v 1.2 2005-12-19 19:04:17 kowalski + OFFSET_eomccsdtq_y1_2_3_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x3_19_1.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_y1_19_24_1.F,v 1.2 2005-12-19 19:04:05 kow + eomccsdtq_y2_12_8.F,v 1.2 2005-12-19 19:04:13 kowals + OFFSET_eomccsdtq_density1_6_1.F,v 1.2 2005-12-19 19: + eomccsdtq_y1_19_14_1.F,v 1.2 2005-12-19 19:04:04 kow + eomccsdtq_y1_13_10_2.F,v 1.2 2005-12-19 19:04:02 kow + eomccsdtq_density1_3_5_4.F,v 1.2 2005-12-19 19:03:43 + eomccsdtq_x2_19.F,v 1.2 2005-12-19 19:03:49 kowalski + eomccsdtq_x4_19.F,v 1.2 2005-12-19 19:03:57 kowalski + OFFSET_eomccsdtq_y1_10_1.F,v 1.2 2005-12-19 19:03:35 + OFFSET_eomccsdtq_y2_16_1.F,v 1.2 2005-12-19 19:03:39 + eomccsdtq_x4_11_4.F,v 1.2 2005-12-19 19:03:56 kowals + eomccsdtq_x2_8_1.F,v 1.2 2005-12-19 19:03:51 kowalsk + OFFSET_eomccsdtq_y3_26_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y3_10_1.F,v 1.2 2005-12-19 19:04:18 kowals + eomccsdtq_y1_7_2_5.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_x4_9_1_1.F,v 1.2 2005-12-19 19:04:00 kowal + OFFSET_eomccsdtq_y3_27_2_1_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y3_1.F,v 1.2 2005-12-19 19:04:18 kowalski + OFFSET_eomccsdtq_y2_28_2_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y1_22_1_1_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y1_10.F,v 1.2 2005-12-19 19:04:01 kowalski + eomccsdtq_y2_22_7_1_1.F,v 1.2 2005-12-19 19:04:14 ko + eomccsdtq_density1_4_2_1.F,v 1.2 2005-12-19 19:03:44 + eomccsdtq_y1_19_17.F,v 1.2 2005-12-19 19:04:04 kowal + eomccsdtq_x4_11_5.F,v 1.2 2005-12-19 19:03:56 kowals + eomccsdtq_x3_13_1.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_x4_21_3_1.F,v 1.2 2005-12-19 19:03:58 kowa + eomccsdtq_y1_19_14.F,v 1.2 2005-12-19 19:04:04 kowal + eomccsdtq_x4_4_3.F,v 1.2 2005-12-19 19:03:59 kowalsk + eomccsdtq_x4_8_10_1.F,v 1.2 2005-12-19 19:03:59 kowa + eomccsdtq_y1_20_2_1.F,v 1.2 2005-12-19 19:04:07 kowa + eomccsdtq_y1_13_12_1.F,v 1.2 2005-12-19 19:04:02 kow + eomccsdtq_y4_12.F,v 1.2 2005-12-19 19:04:22 kowalski + OFFSET_eomccsdtq_x3_17_1.F,v 1.2 2005-12-19 19:03:32 + eomccsdtq_y2_28_1_1.F,v 1.2 2005-12-19 19:04:16 kowa + OFFSET_eomccsdtq_x2_1_2_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y1_16_2.F,v 1.2 2005-12-19 19:04:03 kowals + eomccsdtq_y2_1_2.F,v 1.2 2005-12-19 19:04:14 kowalsk + eomccsdtq_y1_7_14_2.F,v 1.2 2005-12-19 19:04:09 kowa + OFFSET_eomccsdtq_y3_27_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_x3_11_2_2.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_y1_7_6.F,v 1.2 2005-12-19 19:04:10 kowalsk + eomccsdtq_x3_12_5.F,v 1.2 2005-12-19 19:03:52 kowals + eomccsdtq_y3_11_2_2.F,v 1.2 2005-12-19 19:04:18 kowa + eomccsdtq_y4_7_1.F,v 1.2 2005-12-19 19:04:23 kowalsk + OFFSET_eomccsdtq_x4_17_1.F,v 1.2 2005-12-19 19:03:33 + OFFSET_eomccsdtq_density1_5_4_6_1.F,v 1.2 2005-12-19 + OFFSET_eomccsdtq_x4_9_11_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_13_4_4_1.F,v 1.2 2005-12-19 19:04:02 ko + eomccsdtq_y1_7_15_2.F,v 1.2 2005-12-19 19:04:09 kowa + eomccsdtq_density1_5_12_3_3.F,v 1.2 2005-12-19 19:03 + OFFSET_eomccsdtq_y1_20_5_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_9_1.F,v 1.2 2005-12-19 19:04:11 kowalsk + eomccsdtq_density1_5_12_2.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_y1_7_7_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y1_1_2.F,v 1.2 2005-12-19 19:04:06 kowalsk + eomccsdtq_y2_11_3_2.F,v 1.2 2005-12-19 19:04:11 kowa + eomccsdtq_y2_11_3.F,v 1.2 2005-12-19 19:04:11 kowals + eomccsdtq_y1_17_6_1.F,v 1.2 2005-12-19 19:04:04 kowa + eomccsdtq_y1_14_1.F,v 1.2 2005-12-19 19:04:03 kowals + OFFSET_eomccsdtq_x4_13_7_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_density1_5_17_1_2.F,v 1.2 2005-12-19 19:03 + eomccsdtq_x4_9_3_1.F,v 1.2 2005-12-19 19:04:00 kowal + eomccsdtq_x3_17_2.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_y1_14_6_1.F,v 1.2 2005-12-19 19:04:03 kowa + eomccsdtq_x3_13_3.F,v 1.2 2005-12-19 19:03:53 kowals + OFFSET_eomccsdtq_y3_16_1.F,v 1.2 2005-12-19 19:03:41 + OFFSET_eomccsdtq_x3_12_1.F,v 1.2 2005-12-19 19:03:32 + eomccsdtq_x4_9_7_4.F,v 1.2 2005-12-19 19:04:01 kowal + eomccsdtq_y2_9_5_1.F,v 1.2 2005-12-19 19:04:18 kowal + eomccsdtq_y3_11_2.F,v 1.2 2005-12-19 19:04:18 kowals + eomccsdtq_x4_16_1.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_x4_3_2_1.F,v 1.2 2005-12-19 19:03:58 kowal + eomccsdtq_density1_6_7_1.F,v 1.2 2005-12-19 19:03:47 + eomccsdtq_y1_19_6.F,v 1.2 2005-12-19 19:04:06 kowals + eomccsdtq_y1_20_5_1.F,v 1.2 2005-12-19 19:04:07 kowa + eomccsdtq_density1_5_7_1.F,v 1.2 2005-12-19 19:03:46 + OFFSET_eomccsdtq_y2_20_1.F,v 1.2 2005-12-19 19:03:39 + eomccsdtq_y2_10_2.F,v 1.2 2005-12-19 19:04:11 kowals + eomccsdtq_x4_6_2.F,v 1.2 2005-12-19 19:03:59 kowalsk + eomccsdtq_density1_3_5_1.F,v 1.2 2005-12-19 19:03:43 + OFFSET_eomccsdtq_y3_25_1_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x4_9_2_2_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_x4_6_3.F,v 1.2 2005-12-19 19:03:59 kowalsk + eomccsdtq_y1_13_4_5.F,v 1.2 2005-12-19 19:04:02 kowa + OFFSET_eomccsdtq_y1_12_5_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y1_19_2_5_1.F,v 1.2 2005-12-19 19:0 + OFFSET_eomccsdtq_y1_13_13_1.F,v 1.2 2005-12-19 19:03 + OFFSET_eomccsdtq_y1_7_4_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x2_5_2_2.F,v 1.2 2005-12-19 19:03:51 kowal + eomccsdtq_x4_16.F,v 1.2 2005-12-19 19:03:57 kowalski + eomccsdtq_y2_12_14_3.F,v 1.2 2005-12-19 19:04:12 kow + eomccsdtq_y1_4_5.F,v 1.2 2005-12-19 19:04:08 kowalsk + eomccsdtq_y1_12_5_1.F,v 1.2 2005-12-19 19:04:01 kowa + eomccsdtq_x4_14_5_1.F,v 1.2 2005-12-19 19:03:57 kowa + eomccsdtq_y2_23_1_2.F,v 1.2 2005-12-19 19:04:15 kowa + OFFSET_eomccsdtq_y2_27_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_12_6_2.F,v 1.2 2005-12-19 19:04:01 kowa + OFFSET_eomccsdtq_x3_12_10_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_x4_9_1_2_2.F,v 1.2 2005-12-19 19:04:00 kow + eomccsdtq_density1_5_12_3.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_y2_12_14.F,v 1.2 2005-12-19 19:04:12 kowal + eomccsdtq_y3_5_2.F,v 1.2 2005-12-19 19:04:21 kowalsk + eomccsdtq_x3_15.F,v 1.2 2005-12-19 19:03:53 kowalski + OFFSET_eomccsdtq_x4_1_2_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x2_1_3_1.F,v 1.2 2005-12-19 19:03:50 kowal + eomccsdtq_y2_27_2.F,v 1.2 2005-12-19 19:04:16 kowals + eomccsdtq_y1_8.F,v 1.2 2005-12-19 19:04:10 kowalski + eomccsdtq_x4_12.F,v 1.2 2005-12-19 19:03:56 kowalski + OFFSET_eomccsdtq_y2_12_10_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y3_10_2_2_1.F,v 1.2 2005-12-19 19:04:18 ko + eomccsdtq_y1_17_7_1_1.F,v 1.2 2005-12-19 19:04:04 ko + eomccsdtq_density1_5_4_5_2.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_15_5.F,v 1.2 2005-12-19 19:04:03 kowals + eomccsdtq_density1_1_4.F,v 1.2 2005-12-19 19:03:42 k + eomccsdtq_y1_21_1_1.F,v 1.2 2005-12-19 19:04:07 kowa + eomccsdtq_density1_5_17_1.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_y1_19_11_1.F,v 1.2 2005-12-19 19:03 + OFFSET_eomccsdtq_y1_21_2_1_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y2_10_2_2_1.F,v 1.2 2005-12-19 19:04:11 ko + eomccsdtq_y3_11_3.F,v 1.2 2005-12-19 19:04:18 kowals + eomccsdtq_y1_14_3.F,v 1.2 2005-12-19 19:04:03 kowals + eomccsdtq_y1_20_3_1.F,v 1.2 2005-12-19 19:04:07 kowa + eomccsdtq_y1_19_1_5_2.F,v 1.2 2005-12-19 19:04:05 ko + OFFSET_eomccsdtq_x4_8_1_1.F,v 1.2 2005-12-19 19:03:3 + OFFSET_eomccsdtq_y3_12_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_x3_22.F,v 1.2 2005-12-19 19:03:54 kowalski + OFFSET_eomccsdtq_x4_8_6_1_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_density1_5_12_3_2.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y2_12_6_2_1.F,v 1.2 2005-12-19 19:04:13 ko + OFFSET_eomccsdtq_y2_13_1.F,v 1.2 2005-12-19 19:03:39 + eomccsdtq_y1_19_1_4_1.F,v 1.2 2005-12-19 19:04:05 ko + eomccsdtq_x3_11_5.F,v 1.2 2005-12-19 19:03:52 kowals + OFFSET_eomccsdtq_y1_22_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_density1_5_4_1.F,v 1.2 2005-12-19 19:03:45 + eomccsdtq_y2_30_2.F,v 1.2 2005-12-19 19:04:17 kowals + eomccsdtq_x2_12_4.F,v 1.2 2005-12-19 19:03:49 kowals + OFFSET_eomccsdtq_y2_12_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_8_7_2.F,v 1.2 2005-12-19 19:03:59 kowal + OFFSET_eomccsdtq_x2_15_1.F,v 1.2 2005-12-19 19:03:31 + eomccsdtq_y2_12_2_2_2_2.F,v 1.2 2005-12-19 19:04:12 + OFFSET_eomccsdtq_y2_4_2_1.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_y1_7_2_4.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_x2_3_2_2.F,v 1.2 2005-12-19 19:03:51 kowal + eomccsdtq_y1_13_9_1.F,v 1.2 2005-12-19 19:04:03 kowa + OFFSET_eomccsdtq_y1_17_7_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_13_4_5_1_3.F,v 1.2 2005-12-19 19:04:02 + eomccsdtq_y1_19_1_2_2_1.F,v 1.2 2005-12-19 19:04:05 + eomccsdtq_x3_9.F,v 1.2 2005-12-19 19:03:55 kowalski + OFFSET_eomccsdtq_y2_25_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_8_1_1.F,v 1.2 2005-12-19 19:03:59 kowal + OFFSET_eomccsdtq_y2_12_7_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_23_2_1.F,v 1.2 2005-12-19 19:04:15 kowa + eomccsdtq_y3_6_3.F,v 1.2 2005-12-19 19:04:21 kowalsk + eomccsdtq_x4_13_7_2.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_x4_20_3.F,v 1.2 2005-12-19 19:03:58 kowals + OFFSET_eomccsdtq_y1_7_14_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_8_7.F,v 1.2 2005-12-19 19:03:59 kowalsk + eomccsdtq_x4_23_2.F,v 1.2 2005-12-19 19:03:58 kowals + eomccsdtq_y2_23_1_1.F,v 1.2 2005-12-19 19:04:15 kowa + eomccsdtq_y4_5_2_2.F,v 1.2 2005-12-19 19:04:22 kowal + eomccsdtq_density1_5_11_4_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_x4_5_2.F,v 1.2 2005-12-19 19:03:59 kowalsk + OFFSET_eomccsdtq_density1_4_1.F,v 1.2 2005-12-19 19: + eomccsdtq_x3_11_7_3.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_y1_15_5_2_1.F,v 1.2 2005-12-19 19:04:03 ko + eomccsdtq_y2_12_9_1.F,v 1.2 2005-12-19 19:04:13 kowa + OFFSET_eomccsdtq_y1_19_19_1_1.F,v 1.2 2005-12-19 19: + eomccsdtq_y3_25_1_1.F,v 1.2 2005-12-19 19:04:20 kowa + eomccsdtq_y1_22.F,v 1.2 2005-12-19 19:04:07 kowalski + eomccsdtq_y2_16.F,v 1.2 2005-12-19 19:04:13 kowalski + eomccsdtq_y4_15_1.F,v 1.2 2005-12-19 19:04:22 kowals + eomccsdtq_y1_7_2_2.F,v 1.2 2005-12-19 19:04:09 kowal + eomccsdtq_y2_22_5_1.F,v 1.2 2005-12-19 19:04:14 kowa + eomccsdtq_y2_22_1_1.F,v 1.2 2005-12-19 19:04:14 kowa + eomccsdtq_y2_10_5_1.F,v 1.2 2005-12-19 19:04:11 kowa + eomccsdtq_y1_22_4_1.F,v 1.2 2005-12-19 19:04:08 kowa + eomccsdtq_x3_16_3.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_x3_11_1_2_1.F,v 1.2 2005-12-19 19:03:51 ko + eomccsdtq_y2_28.F,v 1.2 2005-12-19 19:04:16 kowalski + eomccsdtq_y1_12.F,v 1.2 2005-12-19 19:04:01 kowalski + eomccsdtq_x4_13_9.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_x3_14_5_1.F,v 1.2 2005-12-19 19:03:53 kowa + eomccsdtq_y1_5_3_1.F,v 1.2 2005-12-19 19:04:09 kowal + eomccsdtq_y1_13_12.F,v 1.2 2005-12-19 19:04:02 kowal + OFFSET_eomccsdtq_y1_12_1.F,v 1.2 2005-12-19 19:03:35 + eomccsdtq_x2_1_6.F,v 1.2 2005-12-19 19:03:51 kowalsk + eomccsdtq_y2_9.F,v 1.2 2005-12-19 19:04:17 kowalski + eomccsdtq_x4_9_4_1.F,v 1.2 2005-12-19 19:04:00 kowal + eomccsdtq_density1_5_6_4.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_density1_5_12_4_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_density1_5_5_1.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_x4_20_1.F,v 1.2 2005-12-19 19:03:58 kowals + eomccsdtq_density1_5_12_4_2.F,v 1.2 2005-12-19 19:03 + OFFSET_eomccsdtq_x2_12_10_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y1_19_2_5.F,v 1.2 2005-12-19 19:04:06 kowa + eomccsdtq_y3_18_2.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_x2_14_3.F,v 1.2 2005-12-19 19:03:49 kowals + OFFSET_eomccsdtq_x2_12_7_3_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_x4_13_4_2.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_x3_18.F,v 1.2 2005-12-19 19:03:53 kowalski + eomccsdtq_y1_12_5.F,v 1.2 2005-12-19 19:04:01 kowals + eomccsdtq_y1_12_4.F,v 1.2 2005-12-19 19:04:01 kowals + eomccsdtq_y1_5_2.F,v 1.2 2005-12-19 19:04:08 kowalsk + OFFSET_eomccsdtq_x4_9_1_2_1.F,v 1.2 2005-12-19 19:03 + OFFSET_eomccsdtq_y1_7_10_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y4_15_2.F,v 1.2 2005-12-19 19:04:22 kowals + eomccsdtq_y2_14_1.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_x2_3_1.F,v 1.2 2005-12-19 19:03:51 kowalsk + eomccsdtq_x3_1_5_1.F,v 1.2 2005-12-19 19:03:54 kowal + OFFSET_eomccsdtq_y1_13_1.F,v 1.2 2005-12-19 19:03:35 + eomccsdtq_y2_11_6_1.F,v 1.2 2005-12-19 19:04:11 kowa + eomccsdtq_y1_22_4.F,v 1.2 2005-12-19 19:04:08 kowals + eomccsdtq_y1_13_10_1_1.F,v 1.2 2005-12-19 19:04:02 k + eomccsdtq_y1_20_6_1_4_2.F,v 1.2 2005-12-19 19:04:07 + eomccsdtq_y1_17_7_1.F,v 1.2 2005-12-19 19:04:04 kowa + eomccsdtq_x4_9_2_2_2.F,v 1.2 2005-12-19 19:04:00 kow + eomccsdtq_y2_7_1.F,v 1.2 2005-12-19 19:04:17 kowalsk + OFFSET_eomccsdtq_y2_5_4_1.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_y3_10_4.F,v 1.2 2005-12-19 19:04:18 kowals + OFFSET_eomccsdtq_y4_5_2_1.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_density1_5_4_5_1.F,v 1.2 2005-12-19 + eomccsdtq_x3_12_7_3.F,v 1.2 2005-12-19 19:03:52 kowa + OFFSET_eomccsdtq_y3_11_2_2_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y1_19_3_1.F,v 1.2 2005-12-19 19:04:06 kowa + eomccsdtq_y4_3_2.F,v 1.2 2005-12-19 19:04:22 kowalsk + eomccsdtq_x2_1.F,v 1.2 2005-12-19 19:03:48 kowalski + OFFSET_eomccsdtq_x4_8_9_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y2_12_10_1.F,v 1.2 2005-12-19 19:04:12 kow + eomccsdtq_x4_14_1.F,v 1.2 2005-12-19 19:03:57 kowals + OFFSET_eomccsdtq_x4_10_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_22_3.F,v 1.2 2005-12-19 19:04:08 kowals + eomccsdtq_y2_22_4_2.F,v 1.2 2005-12-19 19:04:14 kowa + eomccsdtq_x3_19.F,v 1.2 2005-12-19 19:03:53 kowalski + eomccsdtq_x4_9_2_3.F,v 1.2 2005-12-19 19:04:00 kowal + eomccsdtq_x3_2.F,v 1.2 2005-12-19 19:03:54 kowalski + eomccsdtq_y1_13_4_5_1.F,v 1.2 2005-12-19 19:04:02 ko + eomccsdtq_x2_4.F,v 1.2 2005-12-19 19:03:51 kowalski + eomccsdtq_y4_11.F,v 1.2 2005-12-19 19:04:22 kowalski + eomccsdtq_x3_11_1.F,v 1.2 2005-12-19 19:03:51 kowals + OFFSET_eomccsdtq_y2_12_4_2_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y3_8_2.F,v 1.2 2005-12-19 19:04:22 kowalsk + eomccsdtq_y3_7_2_1.F,v 1.2 2005-12-19 19:04:22 kowal + eomccsdtq_y2_22_2.F,v 1.2 2005-12-19 19:04:14 kowals + eomccsdtq_y1_19_2_6.F,v 1.2 2005-12-19 19:04:06 kowa + eomccsdtq_density1_1.F,v 1.2 2005-12-19 19:03:42 kow + eomccsdtq_x2_16_2.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_y1_19_1_2_1.F,v 1.2 2005-12-19 19:04:05 ko + eomccsdtq_density1_5_12_3_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y1_19_15_1_2.F,v 1.2 2005-12-19 19:04:04 k + eomccsdtq_y1_4_8.F,v 1.2 2005-12-19 19:04:08 kowalsk + OFFSET_eomccsdtq_y3_10_1.F,v 1.2 2005-12-19 19:03:40 + eomccsdtq_y1_5_2_2_2.F,v 1.2 2005-12-19 19:04:09 kow + eomccsdtq_x4_21.F,v 1.2 2005-12-19 19:03:58 kowalski + eomccsdtq_y2_18.F,v 1.2 2005-12-19 19:04:13 kowalski + eomccsdtq_y4_5_1.F,v 1.2 2005-12-19 19:04:22 kowalsk + eomccsdtq_x4_9_2_4.F,v 1.2 2005-12-19 19:04:00 kowal + eomccsdtq_density1_3_2.F,v 1.2 2005-12-19 19:03:42 k + eomccsdtq_y2_12_9_2.F,v 1.2 2005-12-19 19:04:13 kowa + eomccsdtq_x3_1_6.F,v 1.2 2005-12-19 19:03:54 kowalsk + eomccsdtq_x3_22_1.F,v 1.2 2005-12-19 19:03:54 kowals + OFFSET_eomccsdtq_y2_15_1.F,v 1.2 2005-12-19 19:03:39 + eomccsdtq_y3_11_2_3.F,v 1.2 2005-12-19 19:04:18 kowa + eomccsdtq_y1_9_4.F,v 1.2 2005-12-19 19:04:11 kowalsk + eomccsdtq_y3_11.F,v 1.2 2005-12-19 19:04:18 kowalski + eomccsdtq_x4_9_5_1.F,v 1.2 2005-12-19 19:04:00 kowal + eomccsdtq_y2_12.F,v 1.2 2005-12-19 19:04:12 kowalski + OFFSET_eomccsdtq_x3_14_1.F,v 1.2 2005-12-19 19:03:32 + OFFSET_eomccsdtq_y1_6_1.F,v 1.2 2005-12-19 19:03:38 + eomccsdtq_y2_19_6_1_3.F,v 1.2 2005-12-19 19:04:14 ko + eomccsdtq_x2.F,v 1.4 2008-10-03 03:49:01 jhammond + OFFSET_eomccsdtq_y1_7_3_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y1_13_4_5_1_2.F,v 1.2 2005-12-19 19:04:02 + eomccsdtq_y1_17_7.F,v 1.2 2005-12-19 19:04:04 kowals + eomccsdtq_x3_12_7_1.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_y1_22_2.F,v 1.2 2005-12-19 19:04:08 kowals + eomccsdtq_y1_18_2.F,v 1.2 2005-12-19 19:04:04 kowals + eomccsdtq_x2_14_2.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_x4_9_10.F,v 1.2 2005-12-19 19:04:00 kowals + eomccsdtq_density1_2_1.F,v 1.2 2005-12-19 19:03:42 k + eomccsdtq_x4_8_1_3.F,v 1.2 2005-12-19 19:03:59 kowal + eomccsdtq_y1_19_1_5.F,v 1.2 2005-12-19 19:04:05 kowa + OFFSET_eomccsdtq_y3_7_2_1.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_x3_14_5_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x2_14_1_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x2_16_1.F,v 1.2 2005-12-19 19:03:31 + eomccsdtq_y2_19_5_1.F,v 1.2 2005-12-19 19:04:14 kowa + eomccsdtq_x4_8_11.F,v 1.2 2005-12-19 19:03:59 kowals + eomccsdtq_y4_3.F,v 1.2 2005-12-19 19:04:22 kowalski + eomccsdtq_y2_22_2_4_1.F,v 1.2 2005-12-19 19:04:14 ko + OFFSET_eomccsdtq_y1_11_1.F,v 1.2 2005-12-19 19:03:35 + OFFSET_eomccsdtq_x3_12_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_15_5.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_y1_20_2.F,v 1.2 2005-12-19 19:04:07 kowals + OFFSET_eomccsdtq_y2_22_8_1_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y2_12_6_3.F,v 1.2 2005-12-19 19:04:13 kowa + eomccsdtq_y1_7_2_1.F,v 1.2 2005-12-19 19:04:09 kowal + eomccsdtq_x4_1_4_2.F,v 1.2 2005-12-19 19:03:58 kowal + OFFSET_eomccsdtq_x4_8_7_4_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y4_6_1.F,v 1.2 2005-12-19 19:04:23 kowalsk + OFFSET_eomccsdtq_y1_7_2_2_2_1.F,v 1.2 2005-12-19 19: + eomccsdtq_x4_13_10.F,v 1.2 2005-12-19 19:03:56 kowal + eomccsdtq_y3_13_3.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_x3_16_1_1.F,v 1.2 2005-12-19 19:03:53 kowa + eomccsdtq_x3_13_1_1.F,v 1.2 2005-12-19 19:03:53 kowa + eomccsdtq_density1_5_12_4.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_y1_9_1.F,v 1.2 2005-12-19 19:03:38 + eomccsdtq_x4_11_1.F,v 1.2 2005-12-19 19:03:56 kowals + eomccsdtq_y1_5_3.F,v 1.2 2005-12-19 19:04:09 kowalsk + OFFSET_eomccsdtq_density1_3_1.F,v 1.2 2005-12-19 19: + eomccsdtq_x2_5_2_1.F,v 1.2 2005-12-19 19:03:51 kowal + eomccsdtq_x3_13.F,v 1.2 2005-12-19 19:03:53 kowalski + eomccsdtq_y3_6_4.F,v 1.2 2005-12-19 19:04:21 kowalsk + OFFSET_eomccsdtq_y2_22_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_9_7_1_2.F,v 1.2 2005-12-19 19:04:01 kow + eomccsdtq_y2_9_6.F,v 1.2 2005-12-19 19:04:18 kowalsk + eomccsdtq_y1_7_9.F,v 1.2 2005-12-19 19:04:10 kowalsk + eomccsdtq_y1_19_5_2.F,v 1.2 2005-12-19 19:04:06 kowa + eomccsdtq_y2_11_1.F,v 1.2 2005-12-19 19:04:11 kowals + OFFSET_eomccsdtq_y2_11_7_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y4_14_1.F,v 1.2 2005-12-19 19:04:22 kowals + eomccsdtq_x4_13_8_1.F,v 1.2 2005-12-19 19:03:57 kowa + OFFSET_eomccsdtq_x4_20_1_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x2_5_2_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x3_11_3_2.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_y2_10_4_2.F,v 1.2 2005-12-19 19:04:11 kowa + eomccsdtq_y3_10_2_2.F,v 1.2 2005-12-19 19:04:18 kowa + OFFSET_eomccsdtq_x3_22_1.F,v 1.2 2005-12-19 19:03:32 + OFFSET_eomccsdtq_y2_23_1.F,v 1.2 2005-12-19 19:03:39 + eomccsdtq_x4_14_3_1.F,v 1.2 2005-12-19 19:03:57 kowa + eomccsdtq_y2_12_4_2_1.F,v 1.2 2005-12-19 19:04:12 ko + eomccsdtq_y1_17_3_1.F,v 1.2 2005-12-19 19:04:04 kowa + OFFSET_eomccsdtq_x3_12_8_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_17_2.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_y2_30_1_1.F,v 1.2 2005-12-19 19:04:17 kowa + eomccsdtq_y1_21_1_2.F,v 1.2 2005-12-19 19:04:07 kowa + eomccsdtq_x2_11.F,v 1.2 2005-12-19 19:03:48 kowalski + eomccsdtq_x3_11_6_1.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_y4_2_2.F,v 1.2 2005-12-19 19:04:22 kowalsk + OFFSET_eomccsdtq_y2_25_5_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x4_13_1.F,v 1.2 2005-12-19 19:03:33 + eomccsdtq_y2_25_3.F,v 1.2 2005-12-19 19:04:15 kowals + eomccsdtq_y1_22_1_1_2.F,v 1.2 2005-12-19 19:04:08 ko + eomccsdtq_y2_25_3_2.F,v 1.2 2005-12-19 19:04:15 kowa + eomccsdtq_y1_8_1.F,v 1.2 2005-12-19 19:04:10 kowalsk + eomccsdtq_y2_9_3_3.F,v 1.2 2005-12-19 19:04:18 kowal + eomccsdtq_x2_12_3.F,v 1.2 2005-12-19 19:03:49 kowals + OFFSET_eomccsdtq_x4_14_1_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x3_15_1.F,v 1.2 2005-12-19 19:03:32 + eomccsdtq_x3_16_1_2.F,v 1.2 2005-12-19 19:03:53 kowa + eomccsdtq_y1_5_1.F,v 1.2 2005-12-19 19:04:08 kowalsk + eomccsdtq_y2_30_2_1.F,v 1.2 2005-12-19 19:04:17 kowa + eomccsdtq_y2_12_2_5_1.F,v 1.2 2005-12-19 19:04:12 ko + OFFSET_eomccsdtq_y1_17_1.F,v 1.2 2005-12-19 19:03:36 + eomccsdtq_x3_12_7_2.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_x4_2_5.F,v 1.2 2005-12-19 19:03:58 kowalsk + eomccsdtq_y1_4_4.F,v 1.2 2005-12-19 19:04:08 kowalsk + eomccsdtq_x3_20.F,v 1.2 2005-12-19 19:03:54 kowalski + eomccsdtq_y1_12_7_1.F,v 1.2 2005-12-19 19:04:02 kowa + eomccsdtq_y1_5_4_1.F,v 1.2 2005-12-19 19:04:09 kowal + eomccsdtq_x4_2_3_1.F,v 1.2 2005-12-19 19:03:58 kowal + eomccsdtq_y1_12_1.F,v 1.2 2005-12-19 19:04:01 kowals + eomccsdtq_y3_10_2_4.F,v 1.2 2005-12-19 19:04:18 kowa + OFFSET_eomccsdtq_y1_19_12_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y4_8.F,v 1.2 2005-12-19 19:04:23 kowalski + eomccsdtq_y2_3.F,v 1.2 2005-12-19 19:04:17 kowalski + OFFSET_eomccsdtq_x3_12_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_density1_6_5_2.F,v 1.2 2005-12-19 19:03:47 + eomccsdtq_x2_1_4_1.F,v 1.2 2005-12-19 19:03:50 kowal + eomccsdtq_x3_6_3.F,v 1.2 2005-12-19 19:03:55 kowalsk + eomccsdtq_x2_5_2.F,v 1.2 2005-12-19 19:03:51 kowalsk + OFFSET_eomccsdtq_x2_12_1.F,v 1.2 2005-12-19 19:03:31 + eomccsdtq_y4_8_1.F,v 1.2 2005-12-19 19:04:23 kowalsk + eomccsdtq_y2_27_2_1.F,v 1.2 2005-12-19 19:04:16 kowa + OFFSET_eomccsdtq_x4_22_1.F,v 1.2 2005-12-19 19:03:34 + eomccsdtq_x3_17_3.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_x3_14_4.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_x3_14_5.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_y2_22.F,v 1.2 2005-12-19 19:04:14 kowalski + eomccsdtq_y1_5_7.F,v 1.2 2005-12-19 19:04:09 kowalsk + eomccsdtq_x3_13_3_2.F,v 1.2 2005-12-19 19:03:53 kowa + eomccsdtq_x2_14_1.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_x4_1_7.F,v 1.2 2005-12-19 19:03:58 kowalsk + eomccsdtq_density1_3_8.F,v 1.2 2005-12-19 19:03:44 k + eomccsdtq_density1_5_8.F,v 1.2 2005-12-19 19:03:46 k + eomccsdtq_y1_7_13_1.F,v 1.2 2005-12-19 19:04:09 kowa + OFFSET_eomccsdtq_x3_21_1.F,v 1.2 2005-12-19 19:03:32 + eomccsdtq_y2_9_2_2_2.F,v 1.2 2005-12-19 19:04:18 kow + eomccsdtq_y1_19_5_1.F,v 1.2 2005-12-19 19:04:06 kowa + OFFSET_eomccsdtq_y3_24_1.F,v 1.2 2005-12-19 19:03:41 + OFFSET_eomccsdtq_y1_19_22_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y2_12_13_2.F,v 1.2 2005-12-19 19:04:12 kow + eomccsdtq_y1_19_4.F,v 1.2 2005-12-19 19:04:06 kowals + eomccsdtq_y1_21_2.F,v 1.2 2005-12-19 19:04:07 kowals + eomccsdtq_y4_15.F,v 1.2 2005-12-19 19:04:22 kowalski + OFFSET_eomccsdtq_x3_9_1.F,v 1.2 2005-12-19 19:03:33 + eomccsdtq_y1_14_4.F,v 1.2 2005-12-19 19:04:03 kowals + eomccsdtq_y3_7_1.F,v 1.2 2005-12-19 19:04:22 kowalsk + eomccsdtq_x3.F,v 1.4 2008-10-03 03:49:02 jhammond + OFFSET_eomccsdtq_x4_10_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_12_2_3_1.F,v 1.2 2005-12-19 19:04:12 ko + eomccsdtq_x4_10_1_1.F,v 1.2 2005-12-19 19:03:55 kowa + eomccsdtq_x3_12_1.F,v 1.2 2005-12-19 19:03:52 kowals + eomccsdtq_x4_18_1.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_density1_5_4_6_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_5_3.F,v 1.2 2005-12-19 19:03:55 kowalsk + eomccsdtq_density1_3_6_3.F,v 1.2 2005-12-19 19:03:44 + eomccsdtq_x4_9_8.F,v 1.2 2005-12-19 19:04:01 kowalsk + OFFSET_eomccsdtq_y1_7_6_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y1_19_23_1.F,v 1.2 2005-12-19 19:04:05 kow + OFFSET_eomccsdtq_y1_2_1.F,v 1.2 2005-12-19 19:03:38 + eomccsdtq_y1_19_16.F,v 1.2 2005-12-19 19:04:04 kowal + OFFSET_eomccsdtq_x4_9_9_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x4_10_1_2_2.F,v 1.2 2005-12-19 19:03:55 ko + eomccsdtq_y1_21_1.F,v 1.2 2005-12-19 19:04:07 kowals + eomccsdtq_x4_8_1_2_1.F,v 1.2 2005-12-19 19:03:59 kow + eomccsdtq_x4_9_4.F,v 1.2 2005-12-19 19:04:00 kowalsk + eomccsdtq_y1_19_12_2.F,v 1.2 2005-12-19 19:04:04 kow + eomccsdtq_x2_12_1_1.F,v 1.2 2005-12-19 19:03:48 kowa + OFFSET_eomccsdtq_y2_10_4_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y2_19_5_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_density1_6_3.F,v 1.2 2005-12-19 19:03:46 k + eomccsdtq_density1_3_3.F,v 1.2 2005-12-19 19:03:43 k + OFFSET_eomccsdtq_x3_19_1.F,v 1.2 2005-12-19 19:03:32 + OFFSET_eomccsdtq_y1_14_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_8_2.F,v 1.2 2005-12-19 19:03:55 kowalsk + eomccsdtq_y3_7_2_2.F,v 1.2 2005-12-19 19:04:22 kowal + OFFSET_eomccsdtq_y2_9_5_1.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_y3_10_3_1.F,v 1.2 2005-12-19 19:04:18 kowa + eomccsdtq_x2_12_7_2.F,v 1.2 2005-12-19 19:03:49 kowa + eomccsdtq_density1_5_10_2.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_y3_6_1.F,v 1.2 2005-12-19 19:04:21 kowalsk + OFFSET_eomccsdtq_x4_9_4_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y4_8_4.F,v 1.2 2005-12-19 19:04:23 kowalsk + OFFSET_eomccsdtq_y1_21_1.F,v 1.2 2005-12-19 19:03:37 + eomccsdtq_y2_10_2_3.F,v 1.2 2005-12-19 19:04:11 kowa + OFFSET_eomccsdtq_x4_8_3_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y1_16.F,v 1.2 2005-12-19 19:04:03 kowalski + OFFSET_eomccsdtq_y1_19_13_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_x4_9_9_1.F,v 1.2 2005-12-19 19:04:01 kowal + eomccsdtq_y2_10_1.F,v 1.2 2005-12-19 19:04:11 kowals + eomccsdtq_y2_6.F,v 1.2 2005-12-19 19:04:17 kowalski + eomccsdtq_y1_14_6_1_1.F,v 1.2 2005-12-19 19:04:03 ko + eomccsdtq_x3_9_1.F,v 1.2 2005-12-19 19:03:55 kowalsk + eomccsdtq_y1_13_4_4.F,v 1.2 2005-12-19 19:04:02 kowa + eomccsdtq_y2_23_3_2.F,v 1.2 2005-12-19 19:04:15 kowa + eomccsdtq_y2_12_4_1.F,v 1.2 2005-12-19 19:04:12 kowa + eomccsdtq_y1_15_6_1.F,v 1.2 2005-12-19 19:04:03 kowa + OFFSET_eomccsdtq_y3_19_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y4_10_1.F,v 1.2 2005-12-19 19:04:22 kowals + eomccsdtq_y2_12_13_1.F,v 1.2 2005-12-19 19:04:12 kow + OFFSET_eomccsdtq_density1_5_12_5_1.F,v 1.2 2005-12-1 + eomccsdtq_y1_4_7.F,v 1.2 2005-12-19 19:04:08 kowalsk + eomccsdtq_y2_29_3_1_1.F,v 1.2 2005-12-19 19:04:17 ko + OFFSET_eomccsdtq_x2_12_1_2_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y3_27_1_1.F,v 1.2 2005-12-19 19:04:21 kowa + OFFSET_eomccsdtq_x4_10_2_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x2_13_1.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_y3_16_2.F,v 1.2 2005-12-19 19:04:19 kowals + OFFSET_eomccsdtq_x3_11_7_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_12_3_1.F,v 1.2 2005-12-19 19:04:12 kowa + OFFSET_eomccsdtq_x4_10_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_4_3_2.F,v 1.2 2005-12-19 19:04:08 kowal + eomccsdtq_y3_4.F,v 1.2 2005-12-19 19:04:21 kowalski + eomccsdtq_x4_19_1.F,v 1.2 2005-12-19 19:03:57 kowals + OFFSET_eomccsdtq_x4_14_2_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_13_2_1.F,v 1.2 2005-12-19 19:03:53 kowa + OFFSET_eomccsdtq_x4_20_1.F,v 1.2 2005-12-19 19:03:34 + eomccsdtq_y1_19_18_1_1.F,v 1.2 2005-12-19 19:04:05 k + eomccsdtq_density1_1_1.F,v 1.2 2005-12-19 19:03:42 k + OFFSET_eomccsdtq_x3_16_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_9.F,v 1.2 2005-12-19 19:04:00 kowalski + OFFSET_eomccsdtq_y1_19_2_6_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_x4_9_2_2_1.F,v 1.2 2005-12-19 19:04:00 kow + OFFSET_eomccsdtq_x4_13_1_2_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y1_19_8.F,v 1.2 2005-12-19 19:04:06 kowals + eomccsdtq_x2_1_2_1.F,v 1.2 2005-12-19 19:03:50 kowal + OFFSET_eomccsdtq_x4_13_9_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_3_4.F,v 1.2 2005-12-19 19:03:54 kowalsk + OFFSET_eomccsdtq_density1_2_2_1.F,v 1.2 2005-12-19 1 + eomccsdtq_y4_6_2.F,v 1.2 2005-12-19 19:04:23 kowalsk + eomccsdtq_x3_11_10.F,v 1.2 2005-12-19 19:03:51 kowal + eomccsdtq_y1_1_4.F,v 1.2 2005-12-19 19:04:07 kowalsk + eomccsdtq_y2_17_1.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_density1_5_4_5_3.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_12_10_2.F,v 1.2 2005-12-19 19:04:12 kow + eomccsdtq_y1_19_22_1_1.F,v 1.2 2005-12-19 19:04:05 k + eomccsdtq_x2_14_4.F,v 1.2 2005-12-19 19:03:49 kowals + OFFSET_eomccsdtq_y4_14_1.F,v 1.2 2005-12-19 19:03:42 + eomccsdtq_x2_10.F,v 1.2 2005-12-19 19:03:48 kowalski + eomccsdtq_y1_17.F,v 1.2 2005-12-19 19:04:03 kowalski + eomccsdtq_y3.F,v 1.4 2008-10-03 03:49:02 jhammond + OFFSET_eomccsdtq_y1_19_17_1.F,v 1.2 2005-12-19 19:03 + OFFSET_eomccsdtq_y3_11_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_17.F,v 1.2 2005-12-19 19:03:57 kowalski + eomccsdtq_y1_7_4_2_1.F,v 1.2 2005-12-19 19:04:10 kow + OFFSET_eomccsdtq_x4_14_5_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_density1_5_4_8_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y2_23_3_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y1_21_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_11_8_1.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_x4_9_10_1.F,v 1.2 2005-12-19 19:04:00 kowa + OFFSET_eomccsdtq_y1_5_4_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y2_10_4_1.F,v 1.2 2005-12-19 19:04:11 kowa + OFFSET_eomccsdtq_x4_9_1_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y1_19_21_1.F,v 1.2 2005-12-19 19:04:05 kow + eomccsdtq_density1_5_14_1.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_y2_9_3_1.F,v 1.2 2005-12-19 19:04:18 kowal + eomccsdtq_y2_12_7_3.F,v 1.2 2005-12-19 19:04:13 kowa + eomccsdtq_y1_7_2_2_2_2.F,v 1.2 2005-12-19 19:04:09 k + eomccsdtq_y1_17_1_1.F,v 1.2 2005-12-19 19:04:03 kowa + eomccsdtq_y3_10_2.F,v 1.2 2005-12-19 19:04:18 kowals + eomccsdtq_x4_13_3.F,v 1.2 2005-12-19 19:03:56 kowals + eomccsdtq_x4_1_3.F,v 1.2 2005-12-19 19:03:58 kowalsk + eomccsdtq_y4.F,v 1.4 2008-10-03 03:49:02 jhammond + eomccsdtq_x2_1_4.F,v 1.2 2005-12-19 19:03:50 kowalsk + eomccsdtq_x3_1_4.F,v 1.2 2005-12-19 19:03:54 kowalsk + eomccsdtq_y2_4_1.F,v 1.2 2005-12-19 19:04:17 kowalsk + eomccsdtq_y2_10_3_1.F,v 1.2 2005-12-19 19:04:11 kowa + eomccsdtq_x4_10_2.F,v 1.2 2005-12-19 19:03:55 kowals + eomccsdtq_x3_11_9.F,v 1.2 2005-12-19 19:03:52 kowals + eomccsdtq_y3_27_1.F,v 1.2 2005-12-19 19:04:21 kowals + OFFSET_eomccsdtq_y1_7_2_5_1.F,v 1.2 2005-12-19 19:03 + OFFSET_eomccsdtq_x2_14_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x2_18_1.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_x4_8_4.F,v 1.2 2005-12-19 19:03:59 kowalsk + eomccsdtq_y1_7_9_2.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_y2_22_2_3.F,v 1.2 2005-12-19 19:04:14 kowa + eomccsdtq_y2_6_2_2.F,v 1.2 2005-12-19 19:04:17 kowal + eomccsdtq_y3_24_1_1.F,v 1.2 2005-12-19 19:04:20 kowa + eomccsdtq_y1_20_8_1.F,v 1.2 2005-12-19 19:04:07 kowa + eomccsdtq_x2_12_3_1.F,v 1.2 2005-12-19 19:03:49 kowa + eomccsdtq_density1_6_6_1.F,v 1.2 2005-12-19 19:03:47 + eomccsdtq_x4_1_2.F,v 1.2 2005-12-19 19:03:57 kowalsk + eomccsdtq_y1_14_6_1_2.F,v 1.2 2005-12-19 19:04:03 ko + eomccsdtq_y2_10_4.F,v 1.2 2005-12-19 19:04:11 kowals + OFFSET_eomccsdtq_y3_6_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_x4_8_3_2.F,v 1.2 2005-12-19 19:03:59 kowal + OFFSET_eomccsdtq_y3_12_6_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y1_22_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_11_6.F,v 1.2 2005-12-19 19:03:52 kowals + eomccsdtq_y1_19_2_2.F,v 1.2 2005-12-19 19:04:05 kowa + eomccsdtq_x3_6_2.F,v 1.2 2005-12-19 19:03:55 kowalsk + OFFSET_eomccsdtq_y1_12_6_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_density1_5_7.F,v 1.2 2005-12-19 19:03:46 k + OFFSET_eomccsdtq_x3_11_6_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_density1_5_7_1.F,v 1.2 2005-12-19 1 + eomccsdtq_y1_20_5.F,v 1.2 2005-12-19 19:04:07 kowals + eomccsdtq_y1_7_13.F,v 1.2 2005-12-19 19:04:09 kowals + OFFSET_eomccsdtq_y1_21_2_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_19_6_2.F,v 1.2 2005-12-19 19:04:06 kowa + eomccsdtq_y1_13_1.F,v 1.2 2005-12-19 19:04:02 kowals + eomccsdtq_y1_19_20.F,v 1.2 2005-12-19 19:04:05 kowal + eomccsdtq_y2_22_5.F,v 1.2 2005-12-19 19:04:14 kowals + eomccsdtq_y2_21_2.F,v 1.2 2005-12-19 19:04:14 kowals + eomccsdtq_density1_3_6.F,v 1.2 2005-12-19 19:03:44 k + eomccsdtq_x2_16.F,v 1.2 2005-12-19 19:03:49 kowalski + OFFSET_eomccsdtq_density1_5_4_8_1.F,v 1.2 2005-12-19 + OFFSET_eomccsdtq_y1_17_2_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_13_13_1.F,v 1.2 2005-12-19 19:04:02 kow + eomccsdtq_x4_5_2_2.F,v 1.2 2005-12-19 19:03:59 kowal + eomccsdtq_x4_13_7.F,v 1.2 2005-12-19 19:03:56 kowals + OFFSET_eomccsdtq_y3_3_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_y2_19_5_2.F,v 1.2 2005-12-19 19:04:14 kowa + OFFSET_eomccsdtq_y2_12_2_2_2_1.F,v 1.2 2005-12-19 19 + eomccsdtq_y2_16_2.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_y2_27.F,v 1.2 2005-12-19 19:04:16 kowalski + eomccsdtq_y2_21.F,v 1.2 2005-12-19 19:04:14 kowalski + OFFSET_eomccsdtq_y2_4_1.F,v 1.2 2005-12-19 19:03:40 + eomccsdtq_y1_14_4_1.F,v 1.2 2005-12-19 19:04:03 kowa + eomccsdtq_x3_1_3.F,v 1.2 2005-12-19 19:03:54 kowalsk + eomccsdtq_y3_5_3.F,v 1.2 2005-12-19 19:04:21 kowalsk + eomccsdtq_x3_13_1_4.F,v 1.2 2005-12-19 19:03:53 kowa + OFFSET_eomccsdtq_density1_3_8_1.F,v 1.2 2005-12-19 1 + eomccsdtq_x3_17_3_1.F,v 1.2 2005-12-19 19:03:53 kowa + eomccsdtq_y1_7_5_1.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_x4_9_3_2.F,v 1.2 2005-12-19 19:04:00 kowal + OFFSET_eomccsdtq_density1_6_4_1.F,v 1.2 2005-12-19 1 + eomccsdtq_y2_11_7_1.F,v 1.2 2005-12-19 19:04:12 kowa + eomccsdtq_y2_12_14_2.F,v 1.2 2005-12-19 19:04:12 kow + eomccsdtq_x4_22_1.F,v 1.2 2005-12-19 19:03:58 kowals + eomccsdtq_y1_19_11_1.F,v 1.2 2005-12-19 19:04:04 kow + OFFSET_eomccsdtq_y1_5_3_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x3_11_3_1.F,v 1.2 2005-12-19 19:03:52 kowa + OFFSET_eomccsdtq_y2_11_6_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_density1_5_4_5_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y3_12.F,v 1.2 2005-12-19 19:04:19 kowalski + eomccsdtq_x4_13_1_2.F,v 1.2 2005-12-19 19:03:56 kowa + OFFSET_eomccsdtq_x4_13_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y3_11_1.F,v 1.2 2005-12-19 19:04:18 kowals + OFFSET_eomccsdtq_x3_5_2_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x4_9_1_2_1.F,v 1.2 2005-12-19 19:04:00 kow + eomccsdtq_x4_8_6_1_2.F,v 1.2 2005-12-19 19:03:59 kow + eomccsdtq_y1_18.F,v 1.2 2005-12-19 19:04:04 kowalski + eomccsdtq_y2_28_2.F,v 1.2 2005-12-19 19:04:16 kowals + OFFSET_eomccsdtq_y3_11_5_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y3_27_2_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y3_12_3_1.F,v 1.2 2005-12-19 19:04:19 kowa + eomccsdtq_x3_12_4_1.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_x4_1_5_1.F,v 1.2 2005-12-19 19:03:58 kowal + eomccsdtq_y4_10_2.F,v 1.2 2005-12-19 19:04:22 kowals + eomccsdtq_y2.F,v 1.4 2008-10-03 03:49:02 jhammond + eomccsdtq_density1_5_13.F,v 1.2 2005-12-19 19:03:45 + OFFSET_eomccsdtq_y1_19_3_2_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_density1_5_13_2.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_x3_1_4_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x4_15_2.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_x3_10.F,v 1.2 2005-12-19 19:03:51 kowalski + eomccsdtq_x3_14_2_1.F,v 1.2 2005-12-19 19:03:53 kowa + eomccsdtq_density1_5_4_3.F,v 1.2 2005-12-19 19:03:45 + eomccsdtq_y1_19_1_3.F,v 1.2 2005-12-19 19:04:05 kowa + eomccsdtq_y2_19_1.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_y2_12_4_2.F,v 1.2 2005-12-19 19:04:12 kowa + eomccsdtq_x4_13.F,v 1.2 2005-12-19 19:03:56 kowalski + eomccsdtq_x4_13_3_2.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_x3_14_2.F,v 1.2 2005-12-19 19:03:53 kowals + OFFSET_eomccsdtq_x4_1_3_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y3_3_2.F,v 1.2 2005-12-19 19:04:21 kowalsk + eomccsdtq_x4_3_1.F,v 1.2 2005-12-19 19:03:58 kowalsk + eomccsdtq_x3_18_2.F,v 1.2 2005-12-19 19:03:53 kowals + OFFSET_eomccsdtq_x4_19_1.F,v 1.2 2005-12-19 19:03:33 + eomccsdtq_x3_3_2_2.F,v 1.2 2005-12-19 19:03:54 kowal + OFFSET_eomccsdtq_y2_10_1.F,v 1.2 2005-12-19 19:03:38 + eomccsdtq_y1_7_4.F,v 1.2 2005-12-19 19:04:10 kowalsk + OFFSET_eomccsdtq_x3_6_1.F,v 1.2 2005-12-19 19:03:33 + eomccsdtq_y1_17_2.F,v 1.2 2005-12-19 19:04:04 kowals + eomccsdtq_y1_19.F,v 1.2 2005-12-19 19:04:04 kowalski + eomccsdtq_y1_20_8_1_1.F,v 1.2 2005-12-19 19:04:07 ko + eomccsdtq_y1_17_5.F,v 1.2 2005-12-19 19:04:04 kowals + eomccsdtq_y1_20_2_2.F,v 1.2 2005-12-19 19:04:07 kowa + eomccsdtq_x2_12_7_3_1.F,v 1.2 2005-12-19 19:03:49 ko + OFFSET_eomccsdtq_y1_7_1.F,v 1.2 2005-12-19 19:03:38 + eomccsdtq_density1_5_8_2.F,v 1.2 2005-12-19 19:03:46 + OFFSET_eomccsdtq_y2_30_2_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x3_13_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_14_6_1_3.F,v 1.2 2005-12-19 19:04:03 ko + OFFSET_eomccsdtq_x3_5_1.F,v 1.2 2005-12-19 19:03:32 + eomccsdtq_y2_22_1.F,v 1.2 2005-12-19 19:04:14 kowals + eomccsdtq_y2_9_7.F,v 1.2 2005-12-19 19:04:18 kowalsk + eomccsdtq_x4_10_4_1.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_density1_5_4_2.F,v 1.2 2005-12-19 19:03:45 + OFFSET_eomccsdtq_y4_6_4_1.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_y1_10_1.F,v 1.2 2005-12-19 19:04:01 kowals + eomccsdtq_density1_5_10_1.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_density1_3_6_1.F,v 1.2 2005-12-19 1 + eomccsdtq_y2_22_2_1.F,v 1.2 2005-12-19 19:04:14 kowa + eomccsdtq_y3_19_3.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_x2_18.F,v 1.2 2005-12-19 19:03:49 kowalski + OFFSET_eomccsdtq_x4_8_7_3_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y1_20_1_4.F,v 1.2 2005-12-19 19:04:07 kowa + eomccsdtq_y4_5_3.F,v 1.2 2005-12-19 19:04:22 kowalsk + eomccsdtq_x4_2_4.F,v 1.2 2005-12-19 19:03:58 kowalsk + eomccsdtq_x3_12_7.F,v 1.2 2005-12-19 19:03:52 kowals + OFFSET_eomccsdtq_y2_10_2_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_22_3_1.F,v 1.2 2005-12-19 19:04:08 kowa + eomccsdtq_y1_13_8.F,v 1.2 2005-12-19 19:04:03 kowals + eomccsdtq_density1_5_12_5_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_x4_2_2.F,v 1.2 2005-12-19 19:03:58 kowalsk + OFFSET_eomccsdtq_y1_8_1.F,v 1.2 2005-12-19 19:03:38 + eomccsdtq_y1_1_1.F,v 1.2 2005-12-19 19:04:06 kowalsk + eomccsdtq_y3_5_2_1.F,v 1.2 2005-12-19 19:04:21 kowal + eomccsdtq_y3_12_5.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_y4_7_2_2.F,v 1.2 2005-12-19 19:04:23 kowal + eomccsdtq_y1_2_3_1.F,v 1.2 2005-12-19 19:04:08 kowal + OFFSET_eomccsdtq_x4_8_5_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x4_21_2.F,v 1.2 2005-12-19 19:03:58 kowals + eomccsdtq_denominator.F,v 1.4 2008-10-03 03:49:02 jh + eomccsdtq_denominator.F,v 1.4 2008-10-03 03:49:02 jh + eomccsdtq_denominator.F,v 1.4 2008-10-03 03:49:02 jh + eomccsdtq_denominator.F,v 1.4 2008-10-03 03:49:02 jh + eomccsdtq_denominator.F,v 1.4 2008-10-03 03:49:02 jh + eomccsdtq_y1_13_12_2_1.F,v 1.2 2005-12-19 19:04:02 k + OFFSET_eomccsdtq_y1_1_1.F,v 1.2 2005-12-19 19:03:37 + eomccsdtq_x2_6_2.F,v 1.2 2005-12-19 19:03:51 kowalsk + OFFSET_eomccsdtq_x4_11_2_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_8_1.F,v 1.2 2005-12-19 19:03:59 kowalsk + eomccsdtq_y2_10_6.F,v 1.2 2005-12-19 19:04:11 kowals + OFFSET_eomccsdtq_x3_12_7_3_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_x2_3.F,v 1.2 2005-12-19 19:03:51 kowalski + OFFSET_eomccsdtq_y1_5_1.F,v 1.2 2005-12-19 19:03:38 + eomccsdtq_y3_21_1.F,v 1.2 2005-12-19 19:04:20 kowals + OFFSET_eomccsdtq_y4_15_2_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y3_14_2.F,v 1.2 2005-12-19 19:04:19 kowals + OFFSET_eomccsdtq_y2_17_1.F,v 1.2 2005-12-19 19:03:39 + OFFSET_eomccsdtq_x4_13_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_16_4.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_y1_20_6_1_4_1.F,v 1.2 2005-12-19 19:04:07 + eomccsdtq_y1_7_1.F,v 1.2 2005-12-19 19:04:09 kowalsk + OFFSET_eomccsdtq_y1_17_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_11_1_1.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_x3_20_1.F,v 1.2 2005-12-19 19:03:54 kowals + eomccsdtq_x4_8_6_1.F,v 1.2 2005-12-19 19:03:59 kowal + eomccsdtq_x2_12_7_1.F,v 1.2 2005-12-19 19:03:49 kowa + eomccsdtq_y2_25_3_3.F,v 1.2 2005-12-19 19:04:15 kowa + eomccsdtq_x4_1_5_2.F,v 1.2 2005-12-19 19:03:58 kowal + eomccsdtq_y1_20_7.F,v 1.2 2005-12-19 19:04:07 kowals + OFFSET_eomccsdtq_y1_20_7_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y3_10_2_1.F,v 1.2 2005-12-19 19:04:18 kowa + eomccsdtq_y1_15_5_1.F,v 1.2 2005-12-19 19:04:03 kowa + eomccsdtq_y2_29_4.F,v 1.2 2005-12-19 19:04:17 kowals + eomccsdtq_y3_11_3_2.F,v 1.2 2005-12-19 19:04:19 kowa + OFFSET_eomccsdtq_y2_11_1.F,v 1.2 2005-12-19 19:03:38 + OFFSET_eomccsdtq_y1_19_1_5_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y3_18_1.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_y1_7_2_2_3.F,v 1.2 2005-12-19 19:04:09 kow + eomccsdtq_x4_9_11.F,v 1.2 2005-12-19 19:04:00 kowals + eomccsdtq_density1_5_15_1.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_y3_25_1.F,v 1.2 2005-12-19 19:04:20 kowals + OFFSET_eomccsdtq_x4_10_1_2_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_x4_8_8.F,v 1.2 2005-12-19 19:04:00 kowalsk + eomccsdtq_y2_4_2_2.F,v 1.2 2005-12-19 19:04:17 kowal + eomccsdtq_x3_13_4.F,v 1.2 2005-12-19 19:03:53 kowals + OFFSET_eomccsdtq_x3_1_1.F,v 1.2 2005-12-19 19:03:32 + eomccsdtq_y1_13_7.F,v 1.2 2005-12-19 19:04:02 kowals + eomccsdtq_x2_17_2.F,v 1.2 2005-12-19 19:03:49 kowals + OFFSET_eomccsdtq_density1_2_1.F,v 1.2 2005-12-19 19: + eomccsdtq_x2_3_3.F,v 1.2 2005-12-19 19:03:51 kowalsk + OFFSET_eomccsdtq_y3_5_2_1.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_x3_11_10_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_x4_8_6_1_1.F,v 1.2 2005-12-19 19:03:59 kow + eomccsdtq_x3_5.F,v 1.2 2005-12-19 19:03:54 kowalski + eomccsdtq_x2_6_1.F,v 1.2 2005-12-19 19:03:51 kowalsk + OFFSET_eomccsdtq_y1_22_3_1_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y1_13_6.F,v 1.2 2005-12-19 19:04:02 kowals + OFFSET_eomccsdtq_y1_14_1.F,v 1.2 2005-12-19 19:03:36 + eomccsdtq_density1_5_4_5.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_y4_6_3.F,v 1.2 2005-12-19 19:04:23 kowalsk + OFFSET_eomccsdtq_y1_19_1_2_2_1.F,v 1.2 2005-12-19 19 + eomccsdtq_x4_8_3.F,v 1.2 2005-12-19 19:03:59 kowalsk + OFFSET_eomccsdtq_y1_7_2_2_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_density1_5_7_3.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_x3_5_2_2.F,v 1.2 2005-12-19 19:03:55 kowal + eomccsdtq_y3_19_1.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_y1_19_18_1.F,v 1.2 2005-12-19 19:04:05 kow + eomccsdtq_y2_28_2_1.F,v 1.2 2005-12-19 19:04:16 kowa + OFFSET_eomccsdtq_x3_1_5_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x2_1_4_2.F,v 1.2 2005-12-19 19:03:50 kowal + eomccsdtq_y3_10_3.F,v 1.2 2005-12-19 19:04:18 kowals + eomccsdtq_y2_16_3.F,v 1.2 2005-12-19 19:04:13 kowals + OFFSET_eomccsdtq_y1_19_20_1_1.F,v 1.2 2005-12-19 19: + eomccsdtq_x4_5_1.F,v 1.2 2005-12-19 19:03:59 kowalsk + eomccsdtq_x3_12_8.F,v 1.2 2005-12-19 19:03:52 kowals + OFFSET_eomccsdtq_y1_19_9_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_5_4.F,v 1.2 2005-12-19 19:04:17 kowalsk + eomccsdtq_y2_4_2_1.F,v 1.2 2005-12-19 19:04:17 kowal + OFFSET_eomccsdtq_y1_13_6_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_density1_5_9_1.F,v 1.2 2005-12-19 1 + eomccsdtq_x4_1.F,v 1.2 2005-12-19 19:03:55 kowalski + eomccsdtq_y4_7_2_1.F,v 1.2 2005-12-19 19:04:23 kowal + eomccsdtq_y1_20_6_1_1.F,v 1.2 2005-12-19 19:04:07 ko + eomccsdtq_x4_16_3.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_x3_18_1.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_x4_2.F,v 1.2 2005-12-19 19:03:58 kowalski + eomccsdtq_density1_5_4_7_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y3_12_4.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_x4_15.F,v 1.2 2005-12-19 19:03:57 kowalski + eomccsdtq_y1_4_2.F,v 1.2 2005-12-19 19:04:08 kowalsk + eomccsdtq_y1_19_6_4.F,v 1.2 2005-12-19 19:04:06 kowa + OFFSET_eomccsdtq_y1_19_21_1.F,v 1.2 2005-12-19 19:03 + OFFSET_eomccsdtq_density1_4_2_1.F,v 1.2 2005-12-19 1 + eomccsdtq_y1_7_2_2_1.F,v 1.2 2005-12-19 19:04:09 kow + eomccsdtq_y1_21_2_1_2.F,v 1.2 2005-12-19 19:04:07 ko + OFFSET_eomccsdtq_y1_19_2_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_10_1_3.F,v 1.2 2005-12-19 19:03:55 kowa + OFFSET_eomccsdtq_density1_5_17_1.F,v 1.2 2005-12-19 + eomccsdtq_x3_21.F,v 1.2 2005-12-19 19:03:54 kowalski + eomccsdtq_y3_26_2_1.F,v 1.2 2005-12-19 19:04:20 kowa + eomccsdtq_density1_5_12_5.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_x2_1_3.F,v 1.2 2005-12-19 19:03:50 kowalsk + eomccsdtq_x4_1_2_2_1.F,v 1.2 2005-12-19 19:03:58 kow + eomccsdtq_y3_6.F,v 1.2 2005-12-19 19:04:21 kowalski + eomccsdtq_x3_11_8.F,v 1.2 2005-12-19 19:03:52 kowals + OFFSET_eomccsdtq_density1_5_6_1.F,v 1.2 2005-12-19 1 + eomccsdtq_x4_8_11_1.F,v 1.2 2005-12-19 19:03:59 kowa + OFFSET_eomccsdtq_x3_2_3_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y2_12_6.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_y1_7_10_2.F,v 1.2 2005-12-19 19:04:09 kowa + eomccsdtq_x2_1_2.F,v 1.2 2005-12-19 19:03:50 kowalsk + eomccsdtq_y1_19_2.F,v 1.2 2005-12-19 19:04:05 kowals + eomccsdtq_y2_22_3_2.F,v 1.2 2005-12-19 19:04:14 kowa + eomccsdtq_x4_2_3_2.F,v 1.2 2005-12-19 19:03:58 kowal + eomccsdtq_y1_17_1_4_1.F,v 1.2 2005-12-19 19:04:03 ko + OFFSET_eomccsdtq_x3_3_1.F,v 1.2 2005-12-19 19:03:32 + eomccsdtq_density1_5_6.F,v 1.2 2005-12-19 19:03:46 k + OFFSET_eomccsdtq_x2_15_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_19_19_1_1.F,v 1.2 2005-12-19 19:04:05 k + eomccsdtq_y3_10_5_1.F,v 1.2 2005-12-19 19:04:18 kowa + OFFSET_eomccsdtq_y1_19_18_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_density1_6_1.F,v 1.2 2005-12-19 19:03:46 k + eomccsdtq_x3_17_1.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_y1_19_2_5_2.F,v 1.2 2005-12-19 19:04:06 ko + eomccsdtq_y2_13_4.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_y4_2.F,v 1.2 2005-12-19 19:04:22 kowalski + eomccsdtq_y2_5_1.F,v 1.2 2005-12-19 19:04:17 kowalsk + OFFSET_eomccsdtq_x3_1_2_2_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y2_10_2_2_2.F,v 1.2 2005-12-19 19:04:11 ko + eomccsdtq_y1_11_2.F,v 1.2 2005-12-19 19:04:01 kowals + eomccsdtq_y2_28_2_1_1.F,v 1.2 2005-12-19 19:04:16 ko + eomccsdtq_y2_12_6_2.F,v 1.2 2005-12-19 19:04:13 kowa + eomccsdtq_y3_17.F,v 1.2 2005-12-19 19:04:19 kowalski + eomccsdtq_y2_16_1.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_x3_1_4_2.F,v 1.2 2005-12-19 19:03:54 kowal + eomccsdtq_y1_17_4.F,v 1.2 2005-12-19 19:04:04 kowals + eomccsdtq_y2_10_2_1.F,v 1.2 2005-12-19 19:04:11 kowa + OFFSET_eomccsdtq_y1_19_1.F,v 1.2 2005-12-19 19:03:36 + eomccsdtq_x3_12_10.F,v 1.2 2005-12-19 19:03:52 kowal + eomccsdtq_y3_21.F,v 1.2 2005-12-19 19:04:20 kowalski + eomccsdtq_y1_14_5_2.F,v 1.2 2005-12-19 19:04:03 kowa + eomccsdtq_x2_16_1.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_density1_1_3.F,v 1.2 2005-12-19 19:03:42 k + OFFSET_eomccsdtq_y2_11_3_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x4_8_10_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y1_4_2_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x3_1_5.F,v 1.2 2005-12-19 19:03:54 kowalsk + eomccsdtq_y1_8_2.F,v 1.2 2005-12-19 19:04:10 kowalsk + eomccsdtq_y2_28_2_1_3.F,v 1.2 2005-12-19 19:04:16 ko + eomccsdtq_y2_2_1.F,v 1.2 2005-12-19 19:04:17 kowalsk + eomccsdtq_y2_12_14_1.F,v 1.2 2005-12-19 19:04:12 kow + OFFSET_eomccsdtq_y3_7_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_x3_13_2.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_x2_1_1.F,v 1.2 2005-12-19 19:03:49 kowalsk + OFFSET_eomccsdtq_y2_22_7_1_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y2_15_2.F,v 1.2 2005-12-19 19:04:13 kowals + OFFSET_eomccsdtq_density1_5_12_1.F,v 1.2 2005-12-19 + OFFSET_eomccsdtq_x4_18_1.F,v 1.2 2005-12-19 19:03:33 + eomccsdtq_y1_20_1_2.F,v 1.2 2005-12-19 19:04:07 kowa + OFFSET_eomccsdtq_x4_13_7_3_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_x4_10_1_2_1.F,v 1.2 2005-12-19 19:03:55 ko + eomccsdtq_density1.F,v 1.4 2008-10-03 03:49:02 jhamm + eomccsdtq_y1_19_15_1_3_2.F,v 1.2 2005-12-19 19:04:04 + eomccsdtq_y3_11_7.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_x3_9_2.F,v 1.2 2005-12-19 19:03:55 kowalsk + OFFSET_eomccsdtq_y3_13_1.F,v 1.2 2005-12-19 19:03:41 + OFFSET_eomccsdtq_y2_12_1.F,v 1.2 2005-12-19 19:03:38 + OFFSET_eomccsdtq_y2_12_5_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_13.F,v 1.2 2005-12-19 19:04:02 kowalski + eomccsdtq_density1_5_11_3.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_y2_12_9_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_25_2.F,v 1.2 2005-12-19 19:04:15 kowals + eomccsdtq_density1_3_5_2.F,v 1.2 2005-12-19 19:03:43 + eomccsdtq_y3_8.F,v 1.2 2005-12-19 19:04:22 kowalski + eomccsdtq_x4_8_2_2.F,v 1.2 2005-12-19 19:03:59 kowal + OFFSET_eomccsdtq_x4_3_2_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x4_8_7_3_1.F,v 1.2 2005-12-19 19:03:59 kow + OFFSET_eomccsdtq_y1_18_1.F,v 1.2 2005-12-19 19:03:36 + eomccsdtq_x3_13_2_2.F,v 1.2 2005-12-19 19:03:53 kowa + eomccsdtq_y2_21_1.F,v 1.2 2005-12-19 19:04:14 kowals + OFFSET_eomccsdtq_density1_3_7_1.F,v 1.2 2005-12-19 1 + OFFSET_eomccsdtq_y2_5_1.F,v 1.2 2005-12-19 19:03:40 + eomccsdtq_y2_22_2_2.F,v 1.2 2005-12-19 19:04:14 kowa + eomccsdtq_y1_7_7_2.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_density1_5_17_1_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y2_19_5.F,v 1.2 2005-12-19 19:04:14 kowals + OFFSET_eomccsdtq_y4_5_1.F,v 1.2 2005-12-19 19:03:42 + OFFSET_eomccsdtq_x3_1_2_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y2_12_15_1.F,v 1.2 2005-12-19 19:04:12 kow + eomccsdtq_y1_7_13_3.F,v 1.2 2005-12-19 19:04:09 kowa + eomccsdtq_x4_11_2.F,v 1.2 2005-12-19 19:03:56 kowals + OFFSET_eomccsdtq_x4_9_5_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_density1_3_7_2.F,v 1.2 2005-12-19 19:03:44 + eomccsdtq_y1_7_9_1.F,v 1.2 2005-12-19 19:04:10 kowal + OFFSET_eomccsdtq_x2_8_1.F,v 1.2 2005-12-19 19:03:31 + OFFSET_eomccsdtq_y1_17_7_1_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y2_19_6_1_1.F,v 1.2 2005-12-19 19:04:14 ko + eomccsdtq_y2_11_7.F,v 1.2 2005-12-19 19:04:11 kowals + eomccsdtq_y1_20_3_2.F,v 1.2 2005-12-19 19:04:07 kowa + eomccsdtq_y1_7_5_2.F,v 1.2 2005-12-19 19:04:10 kowal + OFFSET_eomccsdtq_y2_22_8_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y2_22_5_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_10_1_2.F,v 1.2 2005-12-19 19:03:55 kowa + eomccsdtq_y1_7_8.F,v 1.2 2005-12-19 19:04:10 kowalsk + eomccsdtq_x4_22.F,v 1.2 2005-12-19 19:03:58 kowalski + eomccsdtq_x4_9_9.F,v 1.2 2005-12-19 19:04:01 kowalsk + eomccsdtq_density1_6_5_1.F,v 1.2 2005-12-19 19:03:47 + eomccsdtq_x3_11_1_3.F,v 1.2 2005-12-19 19:03:51 kowa + eomccsdtq_y1_22_1_2.F,v 1.2 2005-12-19 19:04:08 kowa + eomccsdtq_x3_1_2_1.F,v 1.2 2005-12-19 19:03:54 kowal + eomccsdtq_x4_2_3.F,v 1.2 2005-12-19 19:03:58 kowalsk + OFFSET_eomccsdtq_y3_10_2_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x4_8_2_1.F,v 1.2 2005-12-19 19:03:3 + OFFSET_eomccsdtq_density1_5_11_1.F,v 1.2 2005-12-19 + OFFSET_eomccsdtq_y2_12_2_5_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y1_15_1.F,v 1.2 2005-12-19 19:04:03 kowals + OFFSET_eomccsdtq_y1_4_5_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x2_12_4_2.F,v 1.2 2005-12-19 19:03:49 kowa + eomccsdtq_y2_12_6_2_2.F,v 1.2 2005-12-19 19:04:13 ko + eomccsdtq_y1_4_2_4.F,v 1.2 2005-12-19 19:04:08 kowal + eomccsdtq_y2_14_2.F,v 1.2 2005-12-19 19:04:13 kowals + OFFSET_eomccsdtq_x2_12_7_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y3_11_4_2.F,v 1.2 2005-12-19 19:04:19 kowa + eomccsdtq_y3_27_2.F,v 1.2 2005-12-19 19:04:21 kowals + eomccsdtq_x3_11_10_1.F,v 1.2 2005-12-19 19:03:51 kow + eomccsdtq_y1_19_19.F,v 1.2 2005-12-19 19:04:05 kowal + eomccsdtq_density1_5_4_5_4.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x4_8_11_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_12_3_2.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_y3_8_1.F,v 1.2 2005-12-19 19:04:22 kowalsk + eomccsdtq_y1_19_22_1.F,v 1.2 2005-12-19 19:04:05 kow + OFFSET_eomccsdtq_y2_22_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_12_2_5.F,v 1.2 2005-12-19 19:04:12 kowa + eomccsdtq_x2_14_1_1.F,v 1.2 2005-12-19 19:03:49 kowa + eomccsdtq_x2_19_1.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_y2_12_4.F,v 1.2 2005-12-19 19:04:12 kowals + eomccsdtq_x3_14_1.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_density1_5_11_4_1_1.F,v 1.2 2005-12-19 19: + eomccsdtq_y1_16_1.F,v 1.2 2005-12-19 19:04:03 kowals + eomccsdtq_x4_13_7_1.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_density1_6_5_3.F,v 1.2 2005-12-19 19:03:47 + eomccsdtq_y1_19_5_3.F,v 1.2 2005-12-19 19:04:06 kowa + eomccsdtq_x4_21_3.F,v 1.2 2005-12-19 19:03:58 kowals + eomccsdtq_x3_8.F,v 1.2 2005-12-19 19:03:55 kowalski + eomccsdtq_x4_5.F,v 1.2 2005-12-19 19:03:59 kowalski + OFFSET_eomccsdtq_x3_12_1_2_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y2_22_8_1_1.F,v 1.2 2005-12-19 19:04:15 ko + OFFSET_eomccsdtq_y1_7_15_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y2_28_1.F,v 1.2 2005-12-19 19:03:40 + eomccsdtq_y1_19_9_2.F,v 1.2 2005-12-19 19:04:06 kowa + eomccsdtq_y1_22_1_1.F,v 1.2 2005-12-19 19:04:07 kowa + eomccsdtq_y1_21_2_1_1.F,v 1.2 2005-12-19 19:04:07 ko + eomccsdtq_y1_19_1_4_2.F,v 1.2 2005-12-19 19:04:05 ko + eomccsdtq_x2_8.F,v 1.2 2005-12-19 19:03:51 kowalski + eomccsdtq_x4_1_1.F,v 1.2 2005-12-19 19:03:57 kowalsk + eomccsdtq_y2_11_2.F,v 1.2 2005-12-19 19:04:11 kowals + eomccsdtq_y2_29_3.F,v 1.2 2005-12-19 19:04:16 kowals + eomccsdtq_y3_10_2_2_2.F,v 1.2 2005-12-19 19:04:18 ko + eomccsdtq_y1_8_4.F,v 1.2 2005-12-19 19:04:11 kowalsk + OFFSET_eomccsdtq_y2_10_2_2_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y2_10_2_2.F,v 1.2 2005-12-19 19:04:11 kowa + eomccsdtq_x4_8_7_1.F,v 1.2 2005-12-19 19:03:59 kowal + OFFSET_eomccsdtq_y3_8_4_1.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_y1_19_16_2.F,v 1.2 2005-12-19 19:04:04 kow + OFFSET_eomccsdtq_x4_14_1.F,v 1.2 2005-12-19 19:03:33 + OFFSET_eomccsdtq_x4_6_1.F,v 1.2 2005-12-19 19:03:34 + OFFSET_eomccsdtq_y2_12_5_2_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y1_13_4_4_2.F,v 1.2 2005-12-19 19:04:02 ko + eomccsdtq_x4_16_1_2.F,v 1.2 2005-12-19 19:03:57 kowa + eomccsdtq_y1_4_1.F,v 1.2 2005-12-19 19:04:08 kowalsk + OFFSET_eomccsdtq_density1_6_7_1.F,v 1.2 2005-12-19 1 + eomccsdtq_x4_21_1.F,v 1.2 2005-12-19 19:03:58 kowals + eomccsdtq_y1_9.F,v 1.2 2005-12-19 19:04:11 kowalski + eomccsdtq_y1_13_9_2.F,v 1.2 2005-12-19 19:04:03 kowa + eomccsdtq_y1_19_3.F,v 1.2 2005-12-19 19:04:06 kowals + eomccsdtq_x4_9_2_1.F,v 1.2 2005-12-19 19:04:00 kowal + eomccsdtq_y1_17_1_3.F,v 1.2 2005-12-19 19:04:03 kowa + OFFSET_eomccsdtq_y1_17_1_4_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_density1_5_9.F,v 1.2 2005-12-19 19:03:46 k + eomccsdtq_y1_13_13_1_1_2.F,v 1.2 2005-12-19 19:04:02 + OFFSET_eomccsdtq_y1_19_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y4_7.F,v 1.2 2005-12-19 19:04:23 kowalski + OFFSET_eomccsdtq_y2_30_1.F,v 1.2 2005-12-19 19:03:40 + eomccsdtq_y2_22_6.F,v 1.2 2005-12-19 19:04:14 kowals + eomccsdtq_x4_1_5.F,v 1.2 2005-12-19 19:03:58 kowalsk + eomccsdtq_y2_19_4_1.F,v 1.2 2005-12-19 19:04:14 kowa + eomccsdtq_y1_6_2.F,v 1.2 2005-12-19 19:04:09 kowalsk + OFFSET_eomccsdtq_x2_12_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_density1_5_4_7.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_y3_5_1.F,v 1.2 2005-12-19 19:04:21 kowalsk + eomccsdtq_density1_6_6.F,v 1.2 2005-12-19 19:03:47 k + eomccsdtq_y1_7_6_2_1.F,v 1.2 2005-12-19 19:04:10 kow + OFFSET_eomccsdtq_y1_19_1_4_3_1.F,v 1.2 2005-12-19 19 + OFFSET_eomccsdtq_y2_29_3_1_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_x4_5_2_1.F,v 1.2 2005-12-19 19:03:59 kowal + eomccsdtq_x2_5_3.F,v 1.2 2005-12-19 19:03:51 kowalsk + eomccsdtq_y3_11_2_2_1.F,v 1.2 2005-12-19 19:04:18 ko + OFFSET_eomccsdtq_y2_27_2_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_22_7_1.F,v 1.2 2005-12-19 19:04:14 kowa + OFFSET_eomccsdtq_y1_19_24_1_1.F,v 1.2 2005-12-19 19: + eomccsdtq_x4_14_1_3.F,v 1.2 2005-12-19 19:03:57 kowa + eomccsdtq_y1_7_10_1.F,v 1.2 2005-12-19 19:04:09 kowa + OFFSET_eomccsdtq_y3_21_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_y2_13_1.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_y2_22_5_2.F,v 1.2 2005-12-19 19:04:14 kowa + eomccsdtq_x4_22_2.F,v 1.2 2005-12-19 19:03:58 kowals + eomccsdtq_y2_12_12.F,v 1.2 2005-12-19 19:04:12 kowal + eomccsdtq_y1_7.F,v 1.2 2005-12-19 19:04:09 kowalski + OFFSET_eomccsdtq_y1_13_5_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y1_22_4_1_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y2_4_2.F,v 1.2 2005-12-19 19:04:17 kowalsk + eomccsdtq_y1_4_2_1.F,v 1.2 2005-12-19 19:04:08 kowal + eomccsdtq_y2_9_2_2.F,v 1.2 2005-12-19 19:04:18 kowal + eomccsdtq_y1_19_2_4_1.F,v 1.2 2005-12-19 19:04:06 ko + eomccsdtq_y2_22_2_4.F,v 1.2 2005-12-19 19:04:14 kowa + OFFSET_eomccsdtq_x4_12_1.F,v 1.2 2005-12-19 19:03:33 + eomccsdtq_y1_22_2_1.F,v 1.2 2005-12-19 19:04:08 kowa + OFFSET_eomccsdtq_y1_19_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_11.F,v 1.2 2005-12-19 19:03:51 kowalski + eomccsdtq_y3_19_4_1.F,v 1.2 2005-12-19 19:04:20 kowa + eomccsdtq_y1_19_7.F,v 1.2 2005-12-19 19:04:06 kowals + eomccsdtq_y1_19_23.F,v 1.2 2005-12-19 19:04:05 kowal + OFFSET_eomccsdtq_density1_5_4_7_1.F,v 1.2 2005-12-19 + OFFSET_eomccsdtq_y2_12_13_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y2_22_3.F,v 1.2 2005-12-19 19:04:14 kowals + eomccsdtq_y1_19_9_1.F,v 1.2 2005-12-19 19:04:06 kowa + eomccsdtq_y1_14_2.F,v 1.2 2005-12-19 19:04:03 kowals + OFFSET_eomccsdtq_x2_12_9_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_density1_5_5_2.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_y3_11_4.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_y1_6_1.F,v 1.2 2005-12-19 19:04:09 kowalsk + eomccsdtq_y1_13_11.F,v 1.2 2005-12-19 19:04:02 kowal + eomccsdtq_y2_29_2_1_2.F,v 1.2 2005-12-19 19:04:16 ko + eomccsdtq_x4_20_1_1.F,v 1.2 2005-12-19 19:03:58 kowa + eomccsdtq_y2_9_8.F,v 1.2 2005-12-19 19:04:18 kowalsk + eomccsdtq_y1_7_6_3.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_y3_10_3_2.F,v 1.2 2005-12-19 19:04:18 kowa + eomccsdtq_y1_19_1_4.F,v 1.2 2005-12-19 19:04:05 kowa + eomccsdtq_y1_13_4_3.F,v 1.2 2005-12-19 19:04:02 kowa + OFFSET_eomccsdtq_density1_5_14_1.F,v 1.2 2005-12-19 + eomccsdtq_y2_9_2_1.F,v 1.2 2005-12-19 19:04:18 kowal + eomccsdtq_y3_23_1.F,v 1.2 2005-12-19 19:04:20 kowals + OFFSET_eomccsdtq_y2_22_2_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_density1_6_2.F,v 1.2 2005-12-19 19:03:46 k + eomccsdtq_y1_4_3_1.F,v 1.2 2005-12-19 19:04:08 kowal + OFFSET_eomccsdtq_y3_12_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_20.F,v 1.2 2005-12-19 19:04:14 kowalski + eomccsdtq_y1_19_1_2_2_2.F,v 1.2 2005-12-19 19:04:05 + eomccsdtq_y1_7_2_5_1.F,v 1.2 2005-12-19 19:04:10 kow + OFFSET_eomccsdtq_y1_19_2_6_1_1.F,v 1.2 2005-12-19 19 + eomccsdtq_y1_13_4_4_3.F,v 1.2 2005-12-19 19:04:02 ko + eomccsdtq_y3_10_5_2.F,v 1.2 2005-12-19 19:04:18 kowa + OFFSET_eomccsdtq_y2_28_2_1_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y1_5_4.F,v 1.2 2005-12-19 19:04:09 kowalsk + eomccsdtq_x4_10_2_1.F,v 1.2 2005-12-19 19:03:55 kowa + OFFSET_eomccsdtq_x3_13_1.F,v 1.2 2005-12-19 19:03:32 + eomccsdtq_y1_12_5_2_2.F,v 1.2 2005-12-19 19:04:01 ko + eomccsdtq_y2_29_2_1_1.F,v 1.2 2005-12-19 19:04:16 ko + OFFSET_eomccsdtq_y4_13_1.F,v 1.2 2005-12-19 19:03:42 + eomccsdtq_y1_13_4_1.F,v 1.2 2005-12-19 19:04:02 kowa + eomccsdtq_y1_7_7.F,v 1.2 2005-12-19 19:04:10 kowalsk + eomccsdtq_density1_5_8_1.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_density1_3_1.F,v 1.2 2005-12-19 19:03:42 k + OFFSET_eomccsdtq_y4_10_1.F,v 1.2 2005-12-19 19:03:41 + OFFSET_eomccsdtq_x4_3_1.F,v 1.2 2005-12-19 19:03:34 + eomccsdtq_y1_19_4_1.F,v 1.2 2005-12-19 19:04:06 kowa + OFFSET_eomccsdtq_x4_21_1.F,v 1.2 2005-12-19 19:03:34 + eomccsdtq_y2_15_1.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_x2_12_9.F,v 1.2 2005-12-19 19:03:49 kowals + OFFSET_eomccsdtq_y2_29_4_1_1.F,v 1.2 2005-12-19 19:0 + OFFSET_eomccsdtq_y3_12_7_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_13_1_2.F,v 1.2 2005-12-19 19:03:53 kowa + eomccsdtq_x2_12_9_1.F,v 1.2 2005-12-19 19:03:49 kowa + eomccsdtq_y2_12_5_1.F,v 1.2 2005-12-19 19:04:12 kowa + eomccsdtq_y1_19_2_4_2.F,v 1.2 2005-12-19 19:04:06 ko + eomccsdtq_y2_29_3_1_2.F,v 1.2 2005-12-19 19:04:17 ko + OFFSET_eomccsdtq_y2_22_7_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_13_1_2_1.F,v 1.2 2005-12-19 19:03:56 ko + eomccsdtq_x2_8_2.F,v 1.2 2005-12-19 19:03:51 kowalsk + eomccsdtq_x3_4_3.F,v 1.2 2005-12-19 19:03:54 kowalsk + OFFSET_eomccsdtq_y3_19_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_y2_19_4.F,v 1.2 2005-12-19 19:04:13 kowals + OFFSET_eomccsdtq_x4_14_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_23.F,v 1.2 2005-12-19 19:04:15 kowalski + eomccsdtq_y1_19_19_1.F,v 1.2 2005-12-19 19:04:05 kow + OFFSET_eomccsdtq_y3_19_4_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y1_7_2_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y1_7_4_2.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_y2_18_2.F,v 1.2 2005-12-19 19:04:13 kowals + OFFSET_eomccsdtq_y2_24_1.F,v 1.2 2005-12-19 19:03:39 + eomccsdtq_density1_5_14_2.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_x4_9_7_2.F,v 1.2 2005-12-19 19:04:01 kowal + eomccsdtq_x3_14.F,v 1.2 2005-12-19 19:03:53 kowalski + OFFSET_eomccsdtq_x4_5_2_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y2_12_1.F,v 1.2 2005-12-19 19:04:12 kowals + eomccsdtq_y3_15_1.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_y1_4_2_2_2.F,v 1.2 2005-12-19 19:04:08 kow + eomccsdtq_x4_13_1_3.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_y1_7_2_3_2.F,v 1.2 2005-12-19 19:04:10 kow + eomccsdtq_y3_10_6.F,v 1.2 2005-12-19 19:04:18 kowals + OFFSET_eomccsdtq_y2_9_1.F,v 1.2 2005-12-19 19:03:40 + eomccsdtq_x2_1_5.F,v 1.2 2005-12-19 19:03:50 kowalsk + eomccsdtq_x2_12_1_2_1.F,v 1.2 2005-12-19 19:03:49 ko + eomccsdtq_y1_13_4_2.F,v 1.2 2005-12-19 19:04:02 kowa + eomccsdtq_density1_5_12_1.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_x3_12_4_2.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_y1_19_21.F,v 1.2 2005-12-19 19:04:05 kowal + OFFSET_eomccsdtq_y2_22_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_2_1.F,v 1.2 2005-12-19 19:04:08 kowalsk + eomccsdtq_x3_11_7_1.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_x4_11_2_2.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_density1_6_6_2.F,v 1.2 2005-12-19 19:03:47 + OFFSET_eomccsdtq_x4_13_8_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_19_10.F,v 1.2 2005-12-19 19:04:04 kowal + eomccsdtq_x4_8_1_2_2.F,v 1.2 2005-12-19 19:03:59 kow + eomccsdtq_x4_10_2_2.F,v 1.2 2005-12-19 19:03:56 kowa + OFFSET_eomccsdtq_density1_3_5_1.F,v 1.2 2005-12-19 1 + eomccsdtq_density1_3_5.F,v 1.2 2005-12-19 19:03:43 k + eomccsdtq_density1_5_4_6_2.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_20.F,v 1.2 2005-12-19 19:03:58 kowalski + OFFSET_eomccsdtq_y1_12_7_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_5.F,v 1.2 2005-12-19 19:04:17 kowalski + eomccsdtq_x2_12_10_1.F,v 1.2 2005-12-19 19:03:48 kow + eomccsdtq_y4_6.F,v 1.2 2005-12-19 19:04:23 kowalski + eomccsdtq_y4_2_1.F,v 1.2 2005-12-19 19:04:22 kowalsk + eomccsdtq_density1_5_6_3.F,v 1.2 2005-12-19 19:03:46 + OFFSET_eomccsdtq_y1_19_23_1_1.F,v 1.2 2005-12-19 19: + eomccsdtq_density1_5_7_2.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_y2_11_6.F,v 1.2 2005-12-19 19:04:11 kowals + eomccsdtq_y1_20.F,v 1.2 2005-12-19 19:04:07 kowalski + eomccsdtq_x3_15_1.F,v 1.2 2005-12-19 19:03:53 kowals + OFFSET_eomccsdtq_x4_16_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_12_8_1.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_y4_10.F,v 1.2 2005-12-19 19:04:22 kowalski + OFFSET_eomccsdtq_y1_15_5_2_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y2_11.F,v 1.2 2005-12-19 19:04:11 kowalski + eomccsdtq_y2_12_7.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_y1_13_12_1_1.F,v 1.2 2005-12-19 19:04:02 k + eomccsdtq_x4_14_5_2.F,v 1.2 2005-12-19 19:03:57 kowa + eomccsdtq_y1_14_5_1.F,v 1.2 2005-12-19 19:04:03 kowa + eomccsdtq_y1_19_2_4.F,v 1.2 2005-12-19 19:04:05 kowa + eomccsdtq_y2_18_1.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_x3_21_1.F,v 1.2 2005-12-19 19:03:54 kowals + eomccsdtq_y3_11_4_1.F,v 1.2 2005-12-19 19:04:19 kowa + eomccsdtq_x4_13_1.F,v 1.2 2005-12-19 19:03:56 kowals + OFFSET_eomccsdtq_x3_14_2_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_19_17_1.F,v 1.2 2005-12-19 19:04:05 kow + eomccsdtq_y1_4_6_1.F,v 1.2 2005-12-19 19:04:08 kowal + eomccsdtq_y4_5_4.F,v 1.2 2005-12-19 19:04:22 kowalsk + eomccsdtq_x4_8_7_4_1.F,v 1.2 2005-12-19 19:04:00 kow + eomccsdtq_density1_5_17_2_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y1_13_4_5_1_1.F,v 1.2 2005-12-19 19:04:02 + eomccsdtq_x4_8_3_1.F,v 1.2 2005-12-19 19:03:59 kowal + eomccsdtq_y1_13_6_1.F,v 1.2 2005-12-19 19:04:02 kowa + OFFSET_eomccsdtq_y1_19_23_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_x2_14_1_2.F,v 1.2 2005-12-19 19:03:49 kowa + eomccsdtq_y2_25_4.F,v 1.2 2005-12-19 19:04:15 kowals + eomccsdtq_density1_6_4_2.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_x4_9_7_1_1.F,v 1.2 2005-12-19 19:04:01 kow + eomccsdtq_y1_12_4_2.F,v 1.2 2005-12-19 19:04:01 kowa + OFFSET_eomccsdtq_density1_5_12_4_1.F,v 1.2 2005-12-1 + OFFSET_eomccsdtq_x4_13_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y3_24_1.F,v 1.2 2005-12-19 19:04:20 kowals + eomccsdtq_x4_13_7_3.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_y1_7_2_2_2.F,v 1.2 2005-12-19 19:04:09 kow + OFFSET_eomccsdtq_y1_15_6_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_14_5_1_1.F,v 1.2 2005-12-19 19:03:57 ko + eomccsdtq_y1_12_3.F,v 1.2 2005-12-19 19:04:01 kowals + eomccsdtq_y2_19_3.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_y1_10_3.F,v 1.2 2005-12-19 19:04:01 kowals + eomccsdtq_x4_8_9_1.F,v 1.2 2005-12-19 19:04:00 kowal + eomccsdtq_x4_10_4_2.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_x4_9_3.F,v 1.2 2005-12-19 19:04:00 kowalsk + eomccsdtq_x2_12_3_2.F,v 1.2 2005-12-19 19:03:49 kowa + OFFSET_eomccsdtq_y3_10_5_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_5_4_1.F,v 1.2 2005-12-19 19:04:17 kowal + eomccsdtq_y2_20_1.F,v 1.2 2005-12-19 19:04:14 kowals + OFFSET_eomccsdtq_x4_13_10_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y4_12_1.F,v 1.2 2005-12-19 19:04:22 kowals + eomccsdtq_y2_26_1.F,v 1.2 2005-12-19 19:04:16 kowals + eomccsdtq_x4_10_1.F,v 1.2 2005-12-19 19:03:55 kowals + eomccsdtq_y2_30.F,v 1.2 2005-12-19 19:04:17 kowalski + OFFSET_eomccsdtq_y1_20_6_1_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y3_12_7_1.F,v 1.2 2005-12-19 19:04:19 kowa + OFFSET_eomccsdtq_y2_12_6_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_density1_4_1.F,v 1.2 2005-12-19 19:03:44 k + eomccsdtq_y2_23_3_1.F,v 1.2 2005-12-19 19:04:15 kowa + eomccsdtq_y2_9_1.F,v 1.2 2005-12-19 19:04:17 kowalsk + eomccsdtq_y2_7_2.F,v 1.2 2005-12-19 19:04:17 kowalsk + OFFSET_eomccsdtq_x3_11_9_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_density1_5_13_1.F,v 1.2 2005-12-19 + eomccsdtq_x2_12_8.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_x2_6.F,v 1.2 2005-12-19 19:03:51 kowalski + OFFSET_eomccsdtq_x3_13_2_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y2_19_6_1_1.F,v 1.2 2005-12-19 19:0 + OFFSET_eomccsdtq_y1_15_5_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y2_7_1.F,v 1.2 2005-12-19 19:03:40 + eomccsdtq_x2_17_1.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_x3_12_1_2_2.F,v 1.2 2005-12-19 19:03:52 ko + OFFSET_eomccsdtq_y2_25_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_1_7.F,v 1.2 2005-12-19 19:03:54 kowalsk + eomccsdtq_x2_5.F,v 1.2 2005-12-19 19:03:51 kowalski + eomccsdtq_x3_13_1_3.F,v 1.2 2005-12-19 19:03:53 kowa + OFFSET_eomccsdtq_x4_16_1.F,v 1.2 2005-12-19 19:03:33 + OFFSET_eomccsdtq_y2_19_6_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y3_16_1.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_x2_12_6.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_x3_14_3.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_x3_12_9.F,v 1.2 2005-12-19 19:03:53 kowals + OFFSET_eomccsdtq_density1_6_5_1.F,v 1.2 2005-12-19 1 + eomccsdtq_x4_9_8_3_1.F,v 1.2 2005-12-19 19:04:01 kow + eomccsdtq_x2_9_1.F,v 1.2 2005-12-19 19:03:51 kowalsk + eomccsdtq_y2_14.F,v 1.2 2005-12-19 19:04:13 kowalski + eomccsdtq_density1_6_7.F,v 1.2 2005-12-19 19:03:47 k + eomccsdtq_x4_13_10_1.F,v 1.2 2005-12-19 19:03:56 kow + eomccsdtq_x4_11_6.F,v 1.2 2005-12-19 19:03:56 kowals + OFFSET_eomccsdtq_x4_11_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_13_7_2.F,v 1.2 2005-12-19 19:04:03 kowa + eomccsdtq_y3_8_3.F,v 1.2 2005-12-19 19:04:22 kowalsk + eomccsdtq_y1_13_5.F,v 1.2 2005-12-19 19:04:02 kowals + eomccsdtq_x4_14_4.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_x3_16_1.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_x4_1_2_2_2.F,v 1.2 2005-12-19 19:03:58 kow + eomccsdtq_y1_19_2_6_1.F,v 1.2 2005-12-19 19:04:06 ko + OFFSET_eomccsdtq_density1_6_6_1.F,v 1.2 2005-12-19 1 + eomccsdtq_x3_12_6.F,v 1.2 2005-12-19 19:03:52 kowals + eomccsdtq_y1_18_1.F,v 1.2 2005-12-19 19:04:04 kowals + eomccsdtq_x4_3_2_2.F,v 1.2 2005-12-19 19:03:58 kowal + eomccsdtq_x2_3_2_1.F,v 1.2 2005-12-19 19:03:51 kowal + OFFSET_eomccsdtq_y4_7_2_1.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_x4_9_10_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_11_2_1.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_x4_10_3.F,v 1.2 2005-12-19 19:03:56 kowals + eomccsdtq_y1_20_8.F,v 1.2 2005-12-19 19:04:07 kowals + OFFSET_eomccsdtq_x3_13_1_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y1_19_5_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x2_6_1.F,v 1.2 2005-12-19 19:03:31 + eomccsdtq_x2_12_10.F,v 1.2 2005-12-19 19:03:48 kowal + eomccsdtq_y2_26.F,v 1.2 2005-12-19 19:04:16 kowalski + OFFSET_eomccsdtq_y1_20_1.F,v 1.2 2005-12-19 19:03:37 + OFFSET_eomccsdtq_y2_12_2_2_1.F,v 1.2 2005-12-19 19:0 + OFFSET_eomccsdtq_y2_18_1.F,v 1.2 2005-12-19 19:03:39 + eomccsdtq_y3_27.F,v 1.2 2005-12-19 19:04:21 kowalski + OFFSET_eomccsdtq_y3_26_2_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_18.F,v 1.2 2005-12-19 19:03:57 kowalski + eomccsdtq_y3_12_7.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_y2_25_4_2_2.F,v 1.2 2005-12-19 19:04:15 ko + eomccsdtq_y1_14_5.F,v 1.2 2005-12-19 19:04:03 kowals + eomccsdtq_y2_6_1.F,v 1.2 2005-12-19 19:04:17 kowalsk + eomccsdtq_y2_7_3.F,v 1.2 2005-12-19 19:04:17 kowalsk + OFFSET_eomccsdtq_y3_2_1.F,v 1.2 2005-12-19 19:03:41 + OFFSET_eomccsdtq_y1_19_15_1_3_1.F,v 1.2 2005-12-19 1 + OFFSET_eomccsdtq_y1_1_2_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_density1_5_14.F,v 1.2 2005-12-19 19:03:45 + eomccsdtq_y1_19_23_1_1.F,v 1.2 2005-12-19 19:04:05 k + eomccsdtq_x2_15.F,v 1.2 2005-12-19 19:03:49 kowalski + eomccsdtq_y1_5_2_2_1.F,v 1.2 2005-12-19 19:04:09 kow + eomccsdtq_y1_12_4_4.F,v 1.2 2005-12-19 19:04:01 kowa + eomccsdtq_y1_20_1_3.F,v 1.2 2005-12-19 19:04:07 kowa + OFFSET_eomccsdtq_x4_9_8_3_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_x4_14_5.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_y1_5_3_2.F,v 1.2 2005-12-19 19:04:09 kowal + eomccsdtq_y4_5_2_1.F,v 1.2 2005-12-19 19:04:22 kowal + eomccsdtq_density1_5_16_1.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_x3_11_1_2_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y3_2.F,v 1.2 2005-12-19 19:04:20 kowalski + OFFSET_eomccsdtq_y1_13_12_1_1.F,v 1.2 2005-12-19 19: + eomccsdtq_y3_17_1.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_y2_12_15_2.F,v 1.2 2005-12-19 19:04:12 kow + eomccsdtq_x2_15_1.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_x4_3_4.F,v 1.2 2005-12-19 19:03:58 kowalsk + OFFSET_eomccsdtq_y1_5_2_2_1.F,v 1.2 2005-12-19 19:03 + OFFSET_eomccsdtq_x4_4_1.F,v 1.2 2005-12-19 19:03:34 + eomccsdtq_y2_22_4_1.F,v 1.2 2005-12-19 19:04:14 kowa + eomccsdtq_x3_1_2_2_2.F,v 1.2 2005-12-19 19:03:54 kow + eomccsdtq_x4_9_4_2.F,v 1.2 2005-12-19 19:04:00 kowal + eomccsdtq_x4_11.F,v 1.2 2005-12-19 19:03:56 kowalski + eomccsdtq_density1_3_8_1.F,v 1.2 2005-12-19 19:03:44 + eomccsdtq_density1_3_7.F,v 1.2 2005-12-19 19:03:44 k + OFFSET_eomccsdtq_x3_12_7_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_15_5_1.F,v 1.2 2005-12-19 19:03:57 kowa + eomccsdtq_y1_4_6.F,v 1.2 2005-12-19 19:04:08 kowalsk + eomccsdtq_y4_1.F,v 1.2 2005-12-19 19:04:22 kowalski + eomccsdtq_y1_13_9.F,v 1.2 2005-12-19 19:04:03 kowals + OFFSET_eomccsdtq_y2_29_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y3_20_1.F,v 1.2 2005-12-19 19:04:20 kowals + eomccsdtq_x4_8_10.F,v 1.2 2005-12-19 19:03:59 kowals + eomccsdtq_x4_13_7_3_1.F,v 1.2 2005-12-19 19:03:56 ko + eomccsdtq_x3_12_2.F,v 1.2 2005-12-19 19:03:52 kowals + eomccsdtq_y3_23.F,v 1.2 2005-12-19 19:04:20 kowalski + eomccsdtq_density1_5_3.F,v 1.2 2005-12-19 19:03:45 k + eomccsdtq_y3_15_2.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_density1_4.F,v 1.2 2005-12-19 19:03:44 kow + eomccsdtq_x2_13.F,v 1.2 2005-12-19 19:03:49 kowalski + eomccsdtq_x4_8_2_1.F,v 1.2 2005-12-19 19:03:59 kowal + eomccsdtq_x4_14_5_1_2.F,v 1.2 2005-12-19 19:03:57 ko + eomccsdtq_y2_6_3.F,v 1.2 2005-12-19 19:04:17 kowalsk + eomccsdtq_y1_19_1_4_3.F,v 1.2 2005-12-19 19:04:05 ko + eomccsdtq_y4_13_1.F,v 1.2 2005-12-19 19:04:22 kowals + eomccsdtq_x4_6.F,v 1.2 2005-12-19 19:03:59 kowalski + OFFSET_eomccsdtq_x4_10_1.F,v 1.2 2005-12-19 19:03:33 + eomccsdtq_y4_8_3.F,v 1.2 2005-12-19 19:04:23 kowalsk + eomccsdtq_y3_14_1.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_y2_25_5_1.F,v 1.2 2005-12-19 19:04:16 kowa + OFFSET_eomccsdtq_y1_7_2_3_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y3_6_2.F,v 1.2 2005-12-19 19:04:21 kowalsk + eomccsdtq_x3_12_3.F,v 1.2 2005-12-19 19:03:52 kowals + eomccsdtq_x3_13_3_1.F,v 1.2 2005-12-19 19:03:53 kowa + eomccsdtq_y1_15_4_2.F,v 1.2 2005-12-19 19:04:03 kowa + eomccsdtq_y1_7_15_1.F,v 1.2 2005-12-19 19:04:09 kowa + OFFSET_eomccsdtq_y3_10_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y3_19_2.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_y1_19_15_1_3_1.F,v 1.2 2005-12-19 19:04:04 + eomccsdtq_y4_8_2.F,v 1.2 2005-12-19 19:04:23 kowalsk + eomccsdtq_y1_4_2_3.F,v 1.2 2005-12-19 19:04:08 kowal + eomccsdtq_y1_12_5_2.F,v 1.2 2005-12-19 19:04:01 kowa + eomccsdtq_x4_13_4_1.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_x4_8_1_2.F,v 1.2 2005-12-19 19:03:59 kowal + eomccsdtq_x4_9_1.F,v 1.2 2005-12-19 19:04:00 kowalsk + OFFSET_eomccsdtq_x4_20_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_13_4.F,v 1.2 2005-12-19 19:03:56 kowals + eomccsdtq_y2_9_3_2.F,v 1.2 2005-12-19 19:04:18 kowal + eomccsdtq_density1_5_6_1.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_y3_22_1.F,v 1.2 2005-12-19 19:04:20 kowals + eomccsdtq_y2_12_13.F,v 1.2 2005-12-19 19:04:12 kowal + eomccsdtq_x4_23.F,v 1.2 2005-12-19 19:03:58 kowalski + eomccsdtq_x2_14.F,v 1.2 2005-12-19 19:03:49 kowalski + eomccsdtq_density1_3.F,v 1.2 2005-12-19 19:03:42 kow + eomccsdtq_y1_7_4_1.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_density1_2_2.F,v 1.2 2005-12-19 19:03:42 k + eomccsdtq_x4_20_1_2.F,v 1.2 2005-12-19 19:03:58 kowa + eomccsdtq_y2_29_2.F,v 1.2 2005-12-19 19:04:16 kowals + OFFSET_eomccsdtq_density1_1_1.F,v 1.2 2005-12-19 19: + eomccsdtq_y1_19_15_3_1.F,v 1.2 2005-12-19 19:04:04 k + eomccsdtq_y2_10_3_2.F,v 1.2 2005-12-19 19:04:11 kowa + eomccsdtq_density1_6_4_3.F,v 1.2 2005-12-19 19:03:46 + OFFSET_eomccsdtq_x2_12_3_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x3_2_1.F,v 1.2 2005-12-19 19:03:32 + eomccsdtq_x3_11_1_4.F,v 1.2 2005-12-19 19:03:51 kowa + OFFSET_eomccsdtq_y3_22_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_x3_6.F,v 1.2 2005-12-19 19:03:55 kowalski + eomccsdtq_x4_15_2_1.F,v 1.2 2005-12-19 19:03:57 kowa + eomccsdtq_x4_9_7_4_1.F,v 1.2 2005-12-19 19:04:01 kow + eomccsdtq_x3_5_2.F,v 1.2 2005-12-19 19:03:55 kowalsk + eomccsdtq_y3_10.F,v 1.2 2005-12-19 19:04:18 kowalski + eomccsdtq_y4_6_4_1.F,v 1.2 2005-12-19 19:04:23 kowal + eomccsdtq_y2_12_2_2_2_1.F,v 1.2 2005-12-19 19:04:12 + OFFSET_eomccsdtq_y2_29_1.F,v 1.2 2005-12-19 19:03:40 + OFFSET_eomccsdtq_y1_22_4_1_1_1.F,v 1.2 2005-12-19 19 + OFFSET_eomccsdtq_x3_11_8_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_13_8.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_y1_13_10_1.F,v 1.2 2005-12-19 19:04:02 kow + eomccsdtq_y1_13_5_1.F,v 1.2 2005-12-19 19:04:02 kowa + eomccsdtq_x4_14_2.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_density1_3_7_1.F,v 1.2 2005-12-19 19:03:44 + eomccsdtq_x2_4_3.F,v 1.2 2005-12-19 19:03:51 kowalsk + OFFSET_eomccsdtq_y1_22_2_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x4_9_7_4_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_density1_5_11_1.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_x4_15_1.F,v 1.2 2005-12-19 19:03:33 + eomccsdtq_y3_8_4.F,v 1.2 2005-12-19 19:04:22 kowalsk + eomccsdtq_x3_11_1_2.F,v 1.2 2005-12-19 19:03:51 kowa + eomccsdtq_x3_1_5_2.F,v 1.2 2005-12-19 19:03:54 kowal + OFFSET_eomccsdtq_y1_13_9_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_20_2.F,v 1.2 2005-12-19 19:03:58 kowals + OFFSET_eomccsdtq_x4_1_4_1.F,v 1.2 2005-12-19 19:03:3 + OFFSET_eomccsdtq_x4_11_5_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_8_2.F,v 1.2 2005-12-19 19:03:59 kowalsk + eomccsdtq_y1_17_1_4.F,v 1.2 2005-12-19 19:04:03 kowa + eomccsdtq_y2_13_3.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_y2_13.F,v 1.2 2005-12-19 19:04:13 kowalski + OFFSET_eomccsdtq_x3_16_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_25_3_1.F,v 1.2 2005-12-19 19:04:15 kowa + eomccsdtq_x4_14_2_1.F,v 1.2 2005-12-19 19:03:57 kowa + OFFSET_eomccsdtq_y1_13_11_1.F,v 1.2 2005-12-19 19:03 + OFFSET_eomccsdtq_y1_22_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_13_12_2.F,v 1.2 2005-12-19 19:04:02 kow + eomccsdtq_x4_8_9.F,v 1.2 2005-12-19 19:04:00 kowalsk + OFFSET_eomccsdtq_y1_19_15_3_1.F,v 1.2 2005-12-19 19: + eomccsdtq_y1_22_4_1_1.F,v 1.2 2005-12-19 19:04:08 ko + eomccsdtq_y3_11_5_2.F,v 1.2 2005-12-19 19:04:19 kowa + OFFSET_eomccsdtq_x4_8_6_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y1_7_3_1.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_y2_9_2.F,v 1.2 2005-12-19 19:04:17 kowalsk + OFFSET_eomccsdtq_y4_7_1.F,v 1.2 2005-12-19 19:03:42 + OFFSET_eomccsdtq_x2_13_1.F,v 1.2 2005-12-19 19:03:31 + eomccsdtq_x4_14_1_4.F,v 1.2 2005-12-19 19:03:57 kowa + OFFSET_eomccsdtq_y3_25_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_y3_5_4.F,v 1.2 2005-12-19 19:04:21 kowalsk + eomccsdtq_y2_25_5.F,v 1.2 2005-12-19 19:04:15 kowals + eomccsdtq_x3_12_10_1.F,v 1.2 2005-12-19 19:03:52 kow + OFFSET_eomccsdtq_y2_12_14_1.F,v 1.2 2005-12-19 19:03 + OFFSET_eomccsdtq_y1_20_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_11_3.F,v 1.2 2005-12-19 19:03:52 kowals + OFFSET_eomccsdtq_x4_8_1_2_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_x3_19_2.F,v 1.2 2005-12-19 19:03:54 kowals + eomccsdtq_x2_12_8_1.F,v 1.2 2005-12-19 19:03:49 kowa + eomccsdtq_x2_4_2.F,v 1.2 2005-12-19 19:03:51 kowalsk + eomccsdtq_y1_5_2_3.F,v 1.2 2005-12-19 19:04:09 kowal + eomccsdtq_y1_15_5_2_2.F,v 1.2 2005-12-19 19:04:03 ko + eomccsdtq_y4_15_2_1.F,v 1.2 2005-12-19 19:04:22 kowa + OFFSET_eomccsdtq_density1_5_1.F,v 1.2 2005-12-19 19: + OFFSET_eomccsdtq_y3_11_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_y1_15_2.F,v 1.2 2005-12-19 19:04:03 kowals + OFFSET_eomccsdtq_density1_5_4_1.F,v 1.2 2005-12-19 1 + OFFSET_eomccsdtq_y1_7_13_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_19_15.F,v 1.2 2005-12-19 19:04:04 kowal + eomccsdtq_x4_11_6_1.F,v 1.2 2005-12-19 19:03:56 kowa + OFFSET_eomccsdtq_x2_4_1.F,v 1.2 2005-12-19 19:03:31 + eomccsdtq_x3_1_3_2.F,v 1.2 2005-12-19 19:03:54 kowal + eomccsdtq_x3_11_7_4.F,v 1.2 2005-12-19 19:03:52 kowa + OFFSET_eomccsdtq_x4_5_1.F,v 1.2 2005-12-19 19:03:34 + eomccsdtq_density1_5_15.F,v 1.2 2005-12-19 19:03:45 + eomccsdtq_y2_29_1_2.F,v 1.2 2005-12-19 19:04:16 kowa + eomccsdtq_x3_4.F,v 1.2 2005-12-19 19:03:54 kowalski + eomccsdtq_y1_19_21_1_1.F,v 1.2 2005-12-19 19:04:05 k + eomccsdtq_y3_12_6.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_y1_19_11_2.F,v 1.2 2005-12-19 19:04:04 kow + OFFSET_eomccsdtq_y1_19_16_2_1.F,v 1.2 2005-12-19 19: + eomccsdtq_y2_22_7.F,v 1.2 2005-12-19 19:04:14 kowals + OFFSET_eomccsdtq_y2_12_6_2_1.F,v 1.2 2005-12-19 19:0 + OFFSET_eomccsdtq_y3_20_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_y2_12_2_2_3.F,v 1.2 2005-12-19 19:04:12 ko + eomccsdtq_y2_20_2.F,v 1.2 2005-12-19 19:04:14 kowals + eomccsdtq_x4_11_3.F,v 1.2 2005-12-19 19:03:56 kowals + eomccsdtq_y2_23_4.F,v 1.2 2005-12-19 19:04:15 kowals + eomccsdtq_y1_19_2_5_1.F,v 1.2 2005-12-19 19:04:06 ko + eomccsdtq_y1_19_20_1_1.F,v 1.2 2005-12-19 19:04:05 k + eomccsdtq_x2_12_1_3.F,v 1.2 2005-12-19 19:03:49 kowa + eomccsdtq_x3_4_2.F,v 1.2 2005-12-19 19:03:54 kowalsk + eomccsdtq_y3_12_3.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_y1_5_6.F,v 1.2 2005-12-19 19:04:09 kowalsk + OFFSET_eomccsdtq_y1_20_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_19_3_2_1.F,v 1.2 2005-12-19 19:04:06 ko + eomccsdtq_y1_9_3.F,v 1.2 2005-12-19 19:04:11 kowalsk + eomccsdtq_x4_1_4.F,v 1.2 2005-12-19 19:03:58 kowalsk + eomccsdtq_x4_8.F,v 1.2 2005-12-19 19:03:59 kowalski + eomccsdtq_x2_3_4.F,v 1.2 2005-12-19 19:03:51 kowalsk + eomccsdtq_y2_19.F,v 1.2 2005-12-19 19:04:13 kowalski + eomccsdtq_x2_1_3_2.F,v 1.2 2005-12-19 19:03:50 kowal + OFFSET_eomccsdtq_density1_5_15_1.F,v 1.2 2005-12-19 + eomccsdtq_x4_10_1_4.F,v 1.2 2005-12-19 19:03:55 kowa + OFFSET_eomccsdtq_y1_19_4_2_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y1_4_2_2.F,v 1.2 2005-12-19 19:04:08 kowal + eomccsdtq_x4_17_1.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_y1_7_14_1.F,v 1.2 2005-12-19 19:04:09 kowa + eomccsdtq_x4_8_5_1.F,v 1.2 2005-12-19 19:03:59 kowal + eomccsdtq_y2_12_3_2.F,v 1.2 2005-12-19 19:04:12 kowa + eomccsdtq_density1_5_12_3_2_1.F,v 1.2 2005-12-19 19: + eomccsdtq_y2_12_6_1.F,v 1.2 2005-12-19 19:04:13 kowa + eomccsdtq_y1_7_3_2.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_y2_9_5_2.F,v 1.2 2005-12-19 19:04:18 kowal + eomccsdtq_y1_17_2_1.F,v 1.2 2005-12-19 19:04:04 kowa + eomccsdtq_y3_7_2.F,v 1.2 2005-12-19 19:04:22 kowalsk + OFFSET_eomccsdtq_y3_17_1.F,v 1.2 2005-12-19 19:03:41 + OFFSET_eomccsdtq_y2_21_1.F,v 1.2 2005-12-19 19:03:39 + OFFSET_eomccsdtq_x2_14_1.F,v 1.2 2005-12-19 19:03:31 + eomccsdtq_x4_4_1.F,v 1.2 2005-12-19 19:03:59 kowalsk + eomccsdtq_y4_13.F,v 1.2 2005-12-19 19:04:22 kowalski + eomccsdtq_x4_13_9_1.F,v 1.2 2005-12-19 19:03:57 kowa + OFFSET_eomccsdtq_y3_14_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_y1_17_3_2.F,v 1.2 2005-12-19 19:04:04 kowa + eomccsdtq_x3_6_1.F,v 1.2 2005-12-19 19:03:55 kowalsk + eomccsdtq_y1_7_2.F,v 1.2 2005-12-19 19:04:09 kowalsk + eomccsdtq_density1_5_11_2.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_y2_12_13_3.F,v 1.2 2005-12-19 19:04:12 kow + eomccsdtq_y1_4_2_2_1.F,v 1.2 2005-12-19 19:04:08 kow + eomccsdtq_x4_16_2.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_y3_26_2.F,v 1.2 2005-12-19 19:04:20 kowals + eomccsdtq_x4_2_1.F,v 1.2 2005-12-19 19:03:58 kowalsk + eomccsdtq_y1_10_4.F,v 1.2 2005-12-19 19:04:01 kowals + OFFSET_eomccsdtq_y3_6_4_1.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_x2_9_1.F,v 1.2 2005-12-19 19:03:31 + eomccsdtq_x3_13_5.F,v 1.2 2005-12-19 19:03:53 kowals + OFFSET_eomccsdtq_x3_16_1.F,v 1.2 2005-12-19 19:03:32 + eomccsdtq_y2_22_2_4_2.F,v 1.2 2005-12-19 19:04:14 ko + OFFSET_eomccsdtq_y1_19_19_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y1_2_2.F,v 1.2 2005-12-19 19:04:08 kowalsk + OFFSET_eomccsdtq_y4_8_1.F,v 1.2 2005-12-19 19:03:42 + eomccsdtq_y1_19_15_1_3.F,v 1.2 2005-12-19 19:04:04 k + eomccsdtq_x2_12_5.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_y1_21.F,v 1.2 2005-12-19 19:04:07 kowalski + eomccsdtq_y1_7_6_2.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_y1_19_6_1.F,v 1.2 2005-12-19 19:04:06 kowa + OFFSET_eomccsdtq_y2_19_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_10_3_2.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_x4_13_1_1.F,v 1.2 2005-12-19 19:03:56 kowa + OFFSET_eomccsdtq_y1_13_8_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_19_13.F,v 1.2 2005-12-19 19:04:04 kowal + eomccsdtq_y1_1_3.F,v 1.2 2005-12-19 19:04:06 kowalsk + eomccsdtq_x4_8_6.F,v 1.2 2005-12-19 19:03:59 kowalsk + eomccsdtq_y2_19_6.F,v 1.2 2005-12-19 19:04:14 kowals + eomccsdtq_y2_23_2.F,v 1.2 2005-12-19 19:04:15 kowals + eomccsdtq_y2_4_3.F,v 1.2 2005-12-19 19:04:17 kowalsk + eomccsdtq_y2_12_9.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_x3_17.F,v 1.2 2005-12-19 19:03:53 kowalski + eomccsdtq_y2_2_2.F,v 1.2 2005-12-19 19:04:17 kowalsk + eomccsdtq_y1_20_1.F,v 1.2 2005-12-19 19:04:07 kowals + eomccsdtq_x3_1_2_3.F,v 1.2 2005-12-19 19:03:54 kowal + eomccsdtq_y1_2.F,v 1.2 2005-12-19 19:04:07 kowalski + OFFSET_eomccsdtq_x4_9_8_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y2_24.F,v 1.2 2005-12-19 19:04:15 kowalski + eomccsdtq_x3_11_9_1.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_y2_10_5_2.F,v 1.2 2005-12-19 19:04:11 kowa + eomccsdtq_x3_16_4_1.F,v 1.2 2005-12-19 19:03:53 kowa + eomccsdtq_y3_20.F,v 1.2 2005-12-19 19:04:20 kowalski + eomccsdtq_x3_11_7_2.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_y2_25_4_2_1.F,v 1.2 2005-12-19 19:04:15 ko + eomccsdtq_y1_8_3.F,v 1.2 2005-12-19 19:04:11 kowalsk + eomccsdtq_y2_12_5_2.F,v 1.2 2005-12-19 19:04:12 kowa + OFFSET_eomccsdtq_density1_5_17_2_1.F,v 1.2 2005-12-1 + OFFSET_eomccsdtq_x4_23_1.F,v 1.2 2005-12-19 19:03:34 + eomccsdtq_x2_9_2.F,v 1.2 2005-12-19 19:03:51 kowalsk + OFFSET_eomccsdtq_x3_11_7_3_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y1_19_1_1.F,v 1.2 2005-12-19 19:04:05 kowa + eomccsdtq_y3_13_1.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_y4_5_2.F,v 1.2 2005-12-19 19:04:22 kowalsk + OFFSET_eomccsdtq_density1_5_11_4_1_1.F,v 1.2 2005-12 + eomccsdtq_x2_4_1.F,v 1.2 2005-12-19 19:03:51 kowalsk + eomccsdtq_y1_7_10.F,v 1.2 2005-12-19 19:04:09 kowals + eomccsdtq_y1_19_1_5_1.F,v 1.2 2005-12-19 19:04:05 ko + eomccsdtq_y1_7_7_3.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_x4_9_7_1.F,v 1.2 2005-12-19 19:04:00 kowal + eomccsdtq_y1_7_7_1.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_y1_17_1_4_2.F,v 1.2 2005-12-19 19:04:04 ko + eomccsdtq_y1_13_10.F,v 1.2 2005-12-19 19:04:02 kowal + eomccsdtq_y1_15.F,v 1.2 2005-12-19 19:04:03 kowalski + eomccsdtq_x4_9_6.F,v 1.2 2005-12-19 19:04:00 kowalsk + eomccsdtq_y2_19_6_1.F,v 1.2 2005-12-19 19:04:14 kowa + OFFSET_eomccsdtq_y1_7_9_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x3_3_2.F,v 1.2 2005-12-19 19:03:54 kowalsk + OFFSET_eomccsdtq_y3_18_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_density1_5_5.F,v 1.2 2005-12-19 19:03:46 k + eomccsdtq_y1_7_15.F,v 1.2 2005-12-19 19:04:09 kowals + eomccsdtq_y1_22_3_1_2.F,v 1.2 2005-12-19 19:04:08 ko + OFFSET_eomccsdtq_y3_24_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x2_12_1.F,v 1.2 2005-12-19 19:03:48 kowals + eomccsdtq_y2_12_10.F,v 1.2 2005-12-19 19:04:12 kowal + eomccsdtq_density1_5_4_6_3.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y3_8_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_x3_1_3_1.F,v 1.2 2005-12-19 19:03:54 kowal + OFFSET_eomccsdtq_y1_19_15_3_1_1.F,v 1.2 2005-12-19 1 + eomccsdtq_y3_5_2_2.F,v 1.2 2005-12-19 19:04:21 kowal + OFFSET_eomccsdtq_x4_2_3_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y1_19_1_2_2.F,v 1.2 2005-12-19 19:04:05 ko + eomccsdtq_y3_22.F,v 1.2 2005-12-19 19:04:20 kowalski + eomccsdtq_y2_13_2.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_x4_1_3_2.F,v 1.2 2005-12-19 19:03:58 kowal + eomccsdtq_y4_7_2.F,v 1.2 2005-12-19 19:04:23 kowalsk + eomccsdtq_y4_8_4_1.F,v 1.2 2005-12-19 19:04:23 kowal + eomccsdtq_y3_2_1.F,v 1.2 2005-12-19 19:04:21 kowalsk + eomccsdtq_x2_12_4_1.F,v 1.2 2005-12-19 19:03:49 kowa + eomccsdtq_y1_14.F,v 1.2 2005-12-19 19:04:03 kowalski + eomccsdtq_y3_19_3_1.F,v 1.2 2005-12-19 19:04:19 kowa + OFFSET_eomccsdtq_y3_5_1.F,v 1.2 2005-12-19 19:03:41 + OFFSET_eomccsdtq_y1_12_5_2_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_x3_2_3.F,v 1.2 2005-12-19 19:03:54 kowalsk + eomccsdtq_x4_4.F,v 1.2 2005-12-19 19:03:59 kowalski + eomccsdtq_y1_15_4_1.F,v 1.2 2005-12-19 19:04:03 kowa + eomccsdtq_y1_22_1.F,v 1.2 2005-12-19 19:04:07 kowals + OFFSET_eomccsdtq_y1_13_4_5_1.F,v 1.2 2005-12-19 19:0 + OFFSET_eomccsdtq_y1_5_5_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x4_14_2_2.F,v 1.2 2005-12-19 19:03:57 kowa + OFFSET_eomccsdtq_y1_20_8_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4.F,v 1.4 2008-10-03 03:49:02 jhammond + OFFSET_eomccsdtq_y3_10_2_2_1.F,v 1.2 2005-12-19 19:0 + OFFSET_eomccsdtq_x3_11_3_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x4_1_2_2_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y1_19_12.F,v 1.2 2005-12-19 19:04:04 kowal + 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2007-09-14 18:48:52 kowalski + ccsd_lambda1_1.F,v 1.2 2007-09-14 18:48:52 kowalski + ccsd_lambda1_1.F,v 1.2 2007-09-14 18:48:52 kowalski + ccsd_lambda1_1.F,v 1.2 2007-09-14 18:48:52 kowalski + ccsd_lambda1_1.F,v 1.2 2007-09-14 18:48:52 kowalski + ccsd_lambda1_1.F,v 1.2 2007-09-14 18:48:52 kowalski + ccsd_lambda1_1.F,v 1.2 2007-09-14 18:48:52 kowalski + ccsd_lambda1_1.F,v 1.2 2007-09-14 18:48:52 kowalski + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + tce_t4_offset_new.F,v 1.1 2008-01-29 18:26:14 jhammo + tce_clone_x2.F,v 1.2 2008-02-16 02:42:53 jhammond + + module bq + ---------- + bq_data.fh,v 1.2 2005-04-13 02:02:01 marat + bq_rtdb.F,v 1.3 2005-04-06 19:53:06 edo + bq_main.F,v 1.6 2008-04-22 21:59:58 niri + bq_input.F,v 1.8 2006-10-06 06:56:59 marat + bq_params.fh,v 1.2 2008-04-22 21:59:58 niri + bq_data.F,v 1.12 2008-03-18 18:10:11 marat + + module cons + ------------ + cons_params.fh,v 1.1 2004-04-02 02:36:16 marat + cons_data.F,v 1.3 2004-09-21 19:12:09 marat + cons_data.fh,v 1.7 2004-09-21 19:12:09 marat + cons_rtdb.F,v 1.4 2005-11-22 20:28:02 marat + cons_utils.F,v 1.18 2004-11-29 22:16:58 marat + cons_input.F,v 1.14 2004-09-21 19:12:09 marat + + module perfm + ------------- + perfm_end.F,v 1.7 2006-05-12 00:10:58 edo + perfm_flop.F,v 1.2 2004-10-18 20:32:06 edo + perfm_start.F,v 1.7 2006-05-19 01:04:49 edo + perfm.fh,v 1.4 2006-04-26 00:04:52 edo + + module dntmc + ------------- + gibbs.F,v 1.23 2008-07-18 15:09:26 windus + gibbsP.fh,v 1.4 2008-07-18 15:09:27 windus + dntmc_setgeom.F,v 1.6 2008-07-18 15:09:26 windus + dntmc_input.F,v 1.6 2008-07-18 15:09:26 windus + + module dangchang + ----------------- + dc_common.fh,v 1.1 2008-03-02 04:36:18 windus + + module ccca + ------------ + + + Task times cpu: 0.0s wall: 0.0s + + + NWChem Input Module ------------------- - - + + NWChem SCF Module ----------------- - - + + test case for integral methods - - + + ao basis = "nsp_cart_ngc" functions = 110 @@ -660,9 +24279,9 @@ charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./intchk.movecs - use symmetry = F - symmetry adapt = F + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/intchk.movecs + use symmetry = T + symmetry adapt = T Summary of "ao basis" -> "nsp_cart_ngc" (cartesian) @@ -674,36 +24293,50 @@ H user specified 4 6 3s1p - texas integral default override: limxmem = 4000000 + Symmetry analysis of basis + -------------------------- + + a1 47 + a2 13 + b1 23 + b2 27 + + texas integral default override: limxmem = 4000000 + + Forming initial guess at 0.2s - Forming initial guess at 6.4s - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -103.95493912 - Integral file = ./intchk.aoints.0 - Record size in doubles = 32769 No. of integs per rec = 32768 - Max. records in memory = 0 Max. records in file = 2199 - No. of bits per label = 8 No. of bits per value = 32 - - - #quartets = 8.262D+04 #integrals = 7.056D+06 #direct = 0.0% #cached =100.0% - - Non-variational initial energy ------------------------------ Total energy = -104.802934 1-e energy = -205.915937 - 2-e energy = 69.207433 + 2-e energy = 69.207434 HOMO = -0.363412 LUMO = -0.059300 - - Starting SCF solution at 80.5s + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b2 9 b1 10 a1 + 11 b2 12 a1 13 a1 14 b1 15 a2 + 16 b2 17 a1 18 a1 + + + Starting SCF solution at 0.4s @@ -711,32 +24344,59 @@ Quadratically convergent ROHF Convergence threshold : 1.000E-06 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-08 ---------------------------------------------- + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/intchk.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 49 Max. records in file = 20844 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.579D+04 #integrals = 5.261D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 4 moved= 8 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -104.5753024253 1.32D+00 5.19D-01 82.5 - 2 -104.6550103687 3.53D-01 1.50D-01 88.8 - 3 -104.6653797819 1.58D-01 4.05D-02 94.9 - 4 -104.6675039828 6.45D-03 1.57D-03 118.5 - 5 -104.6675081452 7.46D-06 1.91D-06 153.2 - 6 -104.6675081452 6.52D-08 3.25D-08 182.1 + 1 -104.5753025306 1.32D+00 5.19D-01 1.3 + 2 -104.6550109597 3.53D-01 1.50D-01 1.4 + 3 -104.6653803739 1.58D-01 4.05D-02 1.5 + 4 -104.6675045655 6.45D-03 1.57D-03 1.7 + 5 -104.6675087279 8.47D-06 2.13D-06 2.1 + 6 -104.6675087279 6.80D-08 3.23D-08 2.4 Final RHF results ------------------ - Total SCF energy = -104.667508145226 - One-electron energy = -207.989526498385 - Two-electron energy = 71.416449145838 + Total SCF energy = -104.667508727873 + One-electron energy = -207.989529127674 + Two-electron energy = 71.416451192480 Nuclear repulsion energy = 31.905569207321 - Time for solution = 105.7s + Time for solution = 2.1s + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b2 9 b1 10 a1 + 11 b2 12 a1 13 a1 14 b1 15 a2 + 16 b2 17 a1 18 b2 + Final eigenvalues ----------------- @@ -759,160 +24419,187 @@ 16 0.6884 17 0.7622 18 0.7789 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.041622D+01 + + Vector 2 Occ=2.000000D+00 E=-1.041622D+01 Symmetry=a1 + MO Center= 5.8D-19, -5.2D-18, -5.1D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.006625 1 C s 18 -0.934488 1 C dzz - 13 -0.862419 1 C dxx 16 -0.854464 1 C dyy - 24 -0.638046 1 C dzz 22 -0.578719 1 C dyy - 19 -0.573576 1 C dxx 47 -0.271360 1 C gyyzz - 40 -0.270688 1 C gxxzz 38 -0.263487 1 C gxxyy - - Vector 3 Occ=2.000000D+00 E=-1.297011D+00 + 1 1.006621 1 C s 18 -0.934514 1 C dzz + 13 -0.862431 1 C dxx 16 -0.854477 1 C dyy + 24 -0.638070 1 C dzz 22 -0.578729 1 C dyy + 19 -0.573585 1 C dxx 47 -0.271363 1 C gyyzz + 40 -0.270690 1 C gxxzz 38 -0.263491 1 C gxxyy + + Vector 3 Occ=2.000000D+00 E=-1.297011D+00 Symmetry=a1 + MO Center= 2.8D-15, 4.4D-16, 2.4D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.053741 2 O s 65 -0.592506 2 O dyy - 62 -0.588450 2 O dxx 51 0.468746 2 O s - 67 -0.352112 2 O dzz 13 0.339156 1 C dxx - 16 0.333330 1 C dyy 3 0.231778 1 C s - 6 0.215083 1 C pz 87 0.212605 2 O gxxyy - - Vector 4 Occ=2.000000D+00 E=-8.226149D-01 + 52 2.053759 2 O s 65 -0.592506 2 O dyy + 62 -0.588447 2 O dxx 51 0.468751 2 O s + 67 -0.352116 2 O dzz 13 0.339169 1 C dxx + 16 0.333345 1 C dyy 3 0.231773 1 C s + 6 0.215084 1 C pz 87 0.212604 2 O gxxyy + + Vector 4 Occ=2.000000D+00 E=-8.226149D-01 Symmetry=a1 + MO Center= -1.2D-31, -4.6D-18, -7.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.995330 2 O s 3 -0.549078 1 C s - 18 -0.348331 1 C dzz 13 -0.298604 1 C dxx - 40 -0.279703 1 C gxxzz 6 0.261834 1 C pz - 67 -0.259959 2 O dzz 62 -0.242483 2 O dxx - 2 -0.219871 1 C s 105 -0.219470 4 H s - - Vector 5 Occ=2.000000D+00 E=-7.159353D-01 + 52 0.995336 2 O s 3 -0.549072 1 C s + 18 -0.348371 1 C dzz 13 -0.298610 1 C dxx + 40 -0.279699 1 C gxxzz 6 0.261836 1 C pz + 67 -0.259966 2 O dzz 62 -0.242483 2 O dxx + 2 -0.219875 1 C s 99 -0.219469 3 H s + + Vector 5 Occ=2.000000D+00 E=-7.159352D-01 Symmetry=b2 + MO Center= 1.0D-31, -4.6D-16, -2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.389751 1 C py 54 0.360623 2 O py - 23 -0.266446 1 C dyz 60 0.238796 2 O py - 66 -0.222374 2 O dyz 105 -0.191619 4 H s + 23 -0.266444 1 C dyz 60 0.238796 2 O py + 66 -0.222375 2 O dyz 105 -0.191619 4 H s 99 0.191619 3 H s 11 0.172920 1 C py - - Vector 6 Occ=2.000000D+00 E=-6.573221D-01 + + Vector 6 Occ=2.000000D+00 E=-6.573220D-01 Symmetry=a1 + MO Center= -7.6D-16, -1.7D-16, 6.8D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.141559 2 O s 67 -0.512907 2 O dzz - 55 0.511243 2 O pz 61 0.428824 2 O pz - 6 -0.302006 1 C pz 24 0.269048 1 C dzz - 51 0.254912 2 O s 62 -0.195949 2 O dxx - 65 -0.194997 2 O dyy 16 -0.192810 1 C dyy - - Vector 7 Occ=2.000000D+00 E=-5.683497D-01 + 52 1.141565 2 O s 67 -0.512900 2 O dzz + 55 0.511244 2 O pz 61 0.428819 2 O pz + 6 -0.302005 1 C pz 24 0.269029 1 C dzz + 51 0.254913 2 O s 62 -0.195946 2 O dxx + 65 -0.194995 2 O dyy 16 -0.192812 1 C dyy + + Vector 7 Occ=2.000000D+00 E=-5.683496D-01 Symmetry=b1 + MO Center= -2.3D-15, 3.8D-18, 2.8D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.491740 2 O px 15 -0.426445 1 C dxz + 53 0.491740 2 O px 15 -0.426449 1 C dxz 59 0.351953 2 O px 4 0.322945 1 C px - 21 -0.269940 1 C dxz 10 0.224002 1 C px - - Vector 8 Occ=2.000000D+00 E=-4.554793D-01 + 21 -0.269943 1 C dxz 10 0.224002 1 C px + + Vector 8 Occ=2.000000D+00 E=-4.554793D-01 Symmetry=b2 + MO Center= 6.1D-32, -1.5D-16, -2.9D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.569689 1 C dyz 54 -0.528056 2 O py - 60 -0.402621 2 O py 107 -0.228670 4 H s - 101 0.228670 3 H s 46 0.217632 1 C gyyyz - 99 0.207384 3 H s 105 -0.207384 4 H s + 17 0.569702 1 C dyz 54 -0.528056 2 O py + 60 -0.402620 2 O py 101 0.228670 3 H s + 107 -0.228670 4 H s 46 0.217634 1 C gyyyz + 99 0.207385 3 H s 105 -0.207385 4 H s 5 0.205253 1 C py 48 0.204837 1 C gyzzz - - Vector 9 Occ=0.000000D+00 E= 1.319891D-01 + + Vector 9 Occ=0.000000D+00 E= 1.319891D-01 Symmetry=b1 + MO Center= -9.4D-16, 3.3D-14, -3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.754560 1 C px 59 -0.536428 2 O px - 4 0.419186 1 C px 53 -0.373736 2 O px - 15 0.337880 1 C dxz 37 0.264753 1 C gxxxz - 44 0.247469 1 C gxzzz 42 0.237273 1 C gxyyz - - Vector 10 Occ=0.000000D+00 E= 2.433710D-01 + 10 0.754561 1 C px 59 -0.536430 2 O px + 4 0.419185 1 C px 53 -0.373736 2 O px + 15 0.337891 1 C dxz 37 0.264748 1 C gxxxz + 44 0.247462 1 C gxzzz 42 0.237268 1 C gxyyz + + Vector 10 Occ=0.000000D+00 E= 2.433714D-01 Symmetry=a1 + MO Center= -2.8D-17, 7.0D-17, -1.3D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.997303 1 C s 101 -1.614528 3 H s - 107 -1.614528 4 H s 12 -1.088504 1 C pz - 22 0.839636 1 C dyy 45 -0.457582 1 C gyyyy - 38 -0.437389 1 C gxxyy 47 -0.424206 1 C gyyzz - 52 0.300860 2 O s 62 0.254575 2 O dxx - - Vector 11 Occ=0.000000D+00 E= 3.131226D-01 + 3 1.997248 1 C s 107 -1.614526 4 H s + 101 -1.614526 3 H s 12 -1.088541 1 C pz + 22 0.839671 1 C dyy 45 -0.457597 1 C gyyyy + 38 -0.437416 1 C gxxyy 47 -0.424212 1 C gyyzz + 52 0.300924 2 O s 62 0.254571 2 O dxx + + Vector 11 Occ=0.000000D+00 E= 3.131233D-01 Symmetry=b2 + MO Center= 4.0D-30, 5.9D-16, -1.3D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 1.879832 3 H s 107 -1.879832 4 H s - 11 -1.645552 1 C py 23 1.494786 1 C dyz - 39 -0.881724 1 C gxxyz 48 -0.804460 1 C gyzzz - 46 -0.800925 1 C gyyyz 66 0.425715 2 O dyz - 5 -0.416013 1 C py 60 0.266801 2 O py - - Vector 12 Occ=0.000000D+00 E= 3.527202D-01 + 101 -1.879829 3 H s 107 1.879829 4 H s + 11 1.645552 1 C py 23 -1.494717 1 C dyz + 39 0.881686 1 C gxxyz 48 0.804425 1 C gyzzz + 46 0.800894 1 C gyyyz 66 -0.425692 2 O dyz + 5 0.416014 1 C py 60 -0.266808 2 O py + + Vector 12 Occ=0.000000D+00 E= 3.527198D-01 Symmetry=a1 + MO Center= 3.3D-16, -1.3D-16, -6.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 4.871875 1 C s 52 -4.604956 2 O s - 12 3.701953 1 C pz 61 2.610187 2 O pz - 24 2.347881 1 C dzz 67 -2.277223 2 O dzz - 22 -1.799539 1 C dyy 62 -1.291394 2 O dxx - 38 1.276591 1 C gxxyy 65 -1.119406 2 O dyy - - Vector 13 Occ=0.000000D+00 E= 5.706153D-01 + 3 4.871863 1 C s 52 -4.605021 2 O s + 12 3.701976 1 C pz 61 2.610188 2 O pz + 24 2.348056 1 C dzz 67 -2.277201 2 O dzz + 22 -1.799551 1 C dyy 62 -1.291398 2 O dxx + 38 1.276586 1 C gxxyy 65 -1.119404 2 O dyy + + Vector 13 Occ=0.000000D+00 E= 5.706160D-01 Symmetry=a1 + MO Center= -4.8D-16, 9.8D-17, -7.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.024567 1 C dyy 19 -1.797661 1 C dxx - 62 -1.511118 2 O dxx 40 1.402867 1 C gxxzz - 47 -1.332272 1 C gyyzz 45 -1.252011 1 C gyyyy - 35 1.233774 1 C gxxxx 3 -0.930476 1 C s - 67 0.693592 2 O dzz 84 0.657345 2 O gxxxx - - Vector 14 Occ=0.000000D+00 E= 6.404949D-01 + 22 2.024537 1 C dyy 19 -1.797667 1 C dxx + 62 -1.511122 2 O dxx 40 1.402861 1 C gxxzz + 47 -1.332254 1 C gyyzz 45 -1.251992 1 C gyyyy + 35 1.233777 1 C gxxxx 3 -0.930465 1 C s + 67 0.693569 2 O dzz 84 0.657346 2 O gxxxx + + Vector 14 Occ=0.000000D+00 E= 6.404924D-01 Symmetry=b1 + MO Center= 1.4D-16, -3.0D-30, -1.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 7.614431 2 O dxz 21 3.473193 1 C dxz - 93 -3.326882 2 O gxzzz 91 -2.975203 2 O gxyyz - 86 -2.910882 2 O gxxxz 70 -2.654735 2 O dxz - 10 1.615504 1 C px 15 1.308631 1 C dxz - 44 -1.207537 1 C gxzzz 42 -1.195888 1 C gxyyz - - Vector 15 Occ=0.000000D+00 E= 6.650482D-01 + 64 7.614624 2 O dxz 21 3.473275 1 C dxz + 93 -3.326975 2 O gxzzz 91 -2.975299 2 O gxyyz + 86 -2.910968 2 O gxxxz 70 -2.654806 2 O dxz + 10 1.615512 1 C px 15 1.308666 1 C dxz + 44 -1.207572 1 C gxzzz 42 -1.195921 1 C gxyyz + + Vector 15 Occ=0.000000D+00 E= 6.650471D-01 Symmetry=a2 + MO Center= -3.2D-30, -6.7D-16, -3.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 4.736679 1 C dxy 63 3.243231 2 O dxy - 41 -3.075336 1 C gxyyy 43 -3.049450 1 C gxyzz - 36 -3.040204 1 C gxxxy 90 -1.461204 2 O gxyyy - 85 -1.459569 2 O gxxxy 92 -1.341151 2 O gxyzz - 69 -1.056022 2 O dxy 14 -0.539845 1 C dxy - - Vector 16 Occ=0.000000D+00 E= 6.883794D-01 + 20 4.736689 1 C dxy 63 3.243229 2 O dxy + 41 -3.075352 1 C gxyyy 43 -3.049466 1 C gxyzz + 36 -3.040221 1 C gxxxy 90 -1.461206 2 O gxyyy + 85 -1.459570 2 O gxxxy 92 -1.341154 2 O gxyzz + 69 -1.056021 2 O dxy 14 -0.539858 1 C dxy + + Vector 16 Occ=0.000000D+00 E= 6.883777D-01 Symmetry=b2 + MO Center= 6.2D-18, -8.9D-16, -2.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 6.502620 1 C dyz 66 5.591057 2 O dyz - 46 -3.317198 1 C gyyyz 48 -3.087527 1 C gyzzz - 39 -2.732324 1 C gxxyz 11 2.617333 1 C py - 97 -2.436317 2 O gyzzz 95 -2.171494 2 O gyyyz - 72 -2.077911 2 O dyz 88 -1.983149 2 O gxxyz - - Vector 17 Occ=0.000000D+00 E= 7.621731D-01 + 23 6.502594 1 C dyz 66 5.591355 2 O dyz + 46 -3.317168 1 C gyyyz 48 -3.087501 1 C gyzzz + 39 -2.732293 1 C gxxyz 11 2.617392 1 C py + 97 -2.436452 2 O gyzzz 95 -2.171626 2 O gyyyz + 72 -2.078015 2 O dyz 88 -1.983287 2 O gxxyz + + Vector 17 Occ=0.000000D+00 E= 7.621717D-01 Symmetry=a1 + MO Center= -7.3D-16, -1.6D-17, -4.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 3.609938 1 C dzz 52 -2.624559 2 O s - 3 2.574571 1 C s 38 2.333917 1 C gxxyy - 19 -2.299563 1 C dxx 49 -2.081035 1 C gzzzz - 65 1.951802 2 O dyy 12 1.757379 1 C pz - 22 -1.720808 1 C dyy 67 -1.584198 2 O dzz - - Vector 18 Occ=0.000000D+00 E= 7.789315D-01 + 24 3.610389 1 C dzz 52 -2.624710 2 O s + 3 2.574471 1 C s 38 2.333991 1 C gxxyy + 19 -2.299604 1 C dxx 49 -2.081128 1 C gzzzz + 65 1.951879 2 O dyy 12 1.757409 1 C pz + 22 -1.720893 1 C dyy 67 -1.583761 2 O dzz + + Vector 18 Occ=0.000000D+00 E= 7.789299D-01 Symmetry=b2 + MO Center= 3.3D-15, -1.4D-15, -3.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 5.538631 2 O dyz 95 -2.452497 2 O gyyyz - 97 -2.449000 2 O gyzzz 17 2.302243 1 C dyz - 88 -2.269568 2 O gxxyz 11 2.075586 1 C py - 72 -1.902291 2 O dyz 39 1.744215 1 C gxxyz - 101 -1.599844 3 H s 107 1.599844 4 H s - - + 66 5.538767 2 O dyz 95 -2.452552 2 O gyyyz + 97 -2.449071 2 O gyzzz 17 2.302307 1 C dyz + 88 -2.269639 2 O gxxyz 11 2.075529 1 C py + 72 -1.902344 2 O dyz 39 1.744185 1 C gxxyz + 107 1.599824 4 H s 101 -1.599824 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.13768570 + + moments of inertia (a.u.) + ------------------ + 50.745843116220 0.000000000000 0.000000000000 + 0.000000000000 44.557058034570 0.000000000000 + 0.000000000000 0.000000000000 6.188785081650 + Mulliken analysis of the total density -------------------------------------- @@ -922,54 +24609,40 @@ 2 O 8 8.58 1.97 -0.50 4.78 2.80 0.00 2.01 -2.02 -0.61 -0.06 0.20 3 H 1 0.91 0.60 -0.03 0.31 0.03 4 H 1 0.91 0.60 -0.03 0.31 0.03 - - Multipole analysis of the density - --------------------------------- - + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 16.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -1.136005 0.000000 0.000000 - - 2 2 0 0 -8.543064 0.000000 0.000000 + 1 0 0 1 -1.136004 0.000000 0.000000 + + 2 2 0 0 -8.543062 0.000000 0.000000 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -8.419710 0.000000 6.140734 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -9.113460 0.000000 26.882306 - - ------------------------------------------------------------- -EAF file 0: "./intchk.aoints.0" size=56624832 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 216 18 0 3870 3870 - data(b): 5.66e+07 4.72e+06 0.00e+00 3.87e+03 - time(s): 1.55e+00 3.15e-02 2.21e-02 -rate(mb/s): 3.64e+01 1.50e+02 ------------------------------------------------------------- + 2 0 0 2 -9.113462 0.000000 26.882306 - Parallel integral file used 216 records with 0 large values + Parallel integral file used 122 records with 0 large values - NWCHEM GRADIENTS Module + NWChem Gradients Module ----------------------- - - + + test case for integral methods - + wavefunction = RHF - - Read molecular orbitals from ./intchk.movecs - - texas integral default override: limxmem = 4000000 - texas integral default override: limxmem = 4000000 + Using symmetry + texas integral default override: limxmem = 4000000 + texas integral default override: limxmem = 4000000 RHF ENERGY GRADIENTS @@ -977,23 +24650,25 @@ rate(mb/s): 3.64e+01 1.50e+02 atom coordinates gradient x y z x y z 1 C 0.000000 0.000000 -0.972273 0.000000 0.000000 -0.000293 - 2 O 0.000000 0.000000 1.250584 0.000000 0.000000 0.000567 - 3 H 0.000000 1.752246 -2.085514 0.000000 -0.000109 -0.000137 - 4 H 0.000000 -1.752246 -2.085514 0.000000 0.000109 -0.000137 - + 2 O 0.000000 0.000000 1.250584 0.000000 0.000000 0.000566 + 3 H 0.000000 1.752246 -2.085514 0.000000 -0.000110 -0.000137 + 4 H 0.000000 -1.752246 -2.085514 0.000000 0.000110 -0.000137 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.59 | 502.32 | + | CPU | 0.01 | 6.06 | ---------------------------------------- - | WALL | 0.59 | 511.33 | + | WALL | 0.01 | 6.09 | ---------------------------------------- - - - NWCHEM Input Module + + Task times cpu: 8.6s wall: 8.9s + + + NWChem Input Module ------------------- - - + + unset: int:txs:limxmem unset: scf:nopen unset: scf:nclosed @@ -1007,13 +24682,14 @@ rate(mb/s): 3.64e+01 1.50e+02 unset: scf:gradient unset: scf:thresh unset: scf:energy + unset: scf:alpha irreps NWChem SCF Module ----------------- - - + + test case for integral methods - - + + ao basis = "nsp_cart_ngc" functions = 110 @@ -1023,9 +24699,9 @@ rate(mb/s): 3.64e+01 1.50e+02 charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./intchk.movecs - use symmetry = F - symmetry adapt = F + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/intchk.movecs + use symmetry = T + symmetry adapt = T Summary of "ao basis" -> "nsp_cart_ngc" (cartesian) @@ -1037,36 +24713,50 @@ rate(mb/s): 3.64e+01 1.50e+02 H user specified 4 6 3s1p - int_init: cando_txs set to always be F + Symmetry analysis of basis + -------------------------- + + a1 47 + a2 13 + b1 23 + b2 27 + + int_init: cando_txs set to always be F + + Forming initial guess at 9.1s - Forming initial guess at 785.8s - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -103.95493912 - Integral file = ./intchk.aoints.0 - Record size in doubles = 32769 No. of integs per rec = 32768 - Max. records in memory = 0 Max. records in file = 2199 - No. of bits per label = 8 No. of bits per value = 32 - - - #quartets = 8.262D+04 #integrals = 7.056D+06 #direct = 0.0% #cached =100.0% - - Non-variational initial energy ------------------------------ Total energy = -104.802934 1-e energy = -205.915937 - 2-e energy = 69.207433 + 2-e energy = 69.207434 HOMO = -0.363412 LUMO = -0.059300 - - Starting SCF solution at 1108.2s + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b2 9 b1 10 a1 + 11 b2 12 a1 13 a1 14 b1 15 a2 + 16 b2 17 a1 18 a1 + + + Starting SCF solution at 9.4s @@ -1074,32 +24764,59 @@ rate(mb/s): 3.64e+01 1.50e+02 Quadratically convergent ROHF Convergence threshold : 1.000E-06 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-08 ---------------------------------------------- + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/intchk.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 49 Max. records in file = 20844 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.579D+04 #integrals = 5.261D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -104.5753023480 1.32D+00 5.19D-01 1019.8 - 2 -104.6550102870 3.53D-01 1.50D-01 1026.2 - 3 -104.6653796987 1.58D-01 4.05D-02 1032.5 - 4 -104.6675039002 6.45D-03 1.57D-03 1056.6 - 5 -104.6675080626 7.46D-06 1.91D-06 1092.2 - 6 -104.6675080626 6.52D-08 3.25D-08 1121.8 + 1 -104.5753025263 1.32D+00 5.19D-01 11.0 + 2 -104.6550109586 3.53D-01 1.50D-01 11.1 + 3 -104.6653803735 1.58D-01 4.05D-02 11.2 + 4 -104.6675045652 6.45D-03 1.57D-03 11.4 + 5 -104.6675087275 8.47D-06 2.13D-06 11.8 + 6 -104.6675087275 6.80D-08 3.23D-08 12.1 Final RHF results ------------------ - Total SCF energy = -104.667508062577 - One-electron energy = -207.989526274696 - Two-electron energy = 71.416449004799 + Total SCF energy = -104.667508727516 + One-electron energy = -207.989529126792 + Two-electron energy = 71.416451191954 Nuclear repulsion energy = 31.905569207321 - Time for solution = 108.3s + Time for solution = 3.2s + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b2 9 b1 10 a1 + 11 b2 12 a1 13 a1 14 b1 15 a2 + 16 b2 17 a1 18 b2 + Final eigenvalues ----------------- @@ -1122,160 +24839,187 @@ rate(mb/s): 3.64e+01 1.50e+02 16 0.6884 17 0.7622 18 0.7789 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.041622D+01 + + Vector 2 Occ=2.000000D+00 E=-1.041622D+01 Symmetry=a1 + MO Center= -2.3D-18, 2.3D-18, -5.1D-01, r^2= 3.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.006625 1 C s 18 -0.934488 1 C dzz - 13 -0.862419 1 C dxx 16 -0.854464 1 C dyy - 24 -0.638046 1 C dzz 22 -0.578720 1 C dyy - 19 -0.573576 1 C dxx 47 -0.271360 1 C gyyzz - 40 -0.270688 1 C gxxzz 38 -0.263487 1 C gxxyy - - Vector 3 Occ=2.000000D+00 E=-1.297011D+00 + 1 1.006621 1 C s 18 -0.934514 1 C dzz + 13 -0.862431 1 C dxx 16 -0.854477 1 C dyy + 24 -0.638070 1 C dzz 22 -0.578729 1 C dyy + 19 -0.573585 1 C dxx 47 -0.271363 1 C gyyzz + 40 -0.270690 1 C gxxzz 38 -0.263491 1 C gxxyy + + Vector 3 Occ=2.000000D+00 E=-1.297011D+00 Symmetry=a1 + MO Center= 1.4D-15, 5.5D-16, 2.4D-01, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.053740 2 O s 65 -0.592506 2 O dyy - 62 -0.588450 2 O dxx 51 0.468745 2 O s - 67 -0.352112 2 O dzz 13 0.339156 1 C dxx - 16 0.333330 1 C dyy 3 0.231778 1 C s - 6 0.215083 1 C pz 87 0.212605 2 O gxxyy - - Vector 4 Occ=2.000000D+00 E=-8.226149D-01 + 52 2.053759 2 O s 65 -0.592506 2 O dyy + 62 -0.588447 2 O dxx 51 0.468751 2 O s + 67 -0.352116 2 O dzz 13 0.339169 1 C dxx + 16 0.333345 1 C dyy 3 0.231773 1 C s + 6 0.215084 1 C pz 87 0.212604 2 O gxxyy + + Vector 4 Occ=2.000000D+00 E=-8.226149D-01 Symmetry=a1 + MO Center= 8.0D-18, 6.3D-17, -7.7D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.995331 2 O s 3 -0.549078 1 C s - 18 -0.348336 1 C dzz 13 -0.298604 1 C dxx - 40 -0.279702 1 C gxxzz 6 0.261834 1 C pz - 67 -0.259959 2 O dzz 62 -0.242483 2 O dxx - 2 -0.219871 1 C s 105 -0.219470 4 H s - - Vector 5 Occ=2.000000D+00 E=-7.159353D-01 + 52 0.995336 2 O s 3 -0.549072 1 C s + 18 -0.348371 1 C dzz 13 -0.298610 1 C dxx + 40 -0.279699 1 C gxxzz 6 0.261836 1 C pz + 67 -0.259966 2 O dzz 62 -0.242483 2 O dxx + 2 -0.219875 1 C s 105 -0.219469 4 H s + + Vector 5 Occ=2.000000D+00 E=-7.159352D-01 Symmetry=b2 + MO Center= 2.2D-16, -6.1D-16, -2.5D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.389751 1 C py 54 0.360623 2 O py - 23 -0.266445 1 C dyz 60 0.238796 2 O py - 66 -0.222374 2 O dyz 105 -0.191619 4 H s - 99 0.191619 3 H s 11 0.172920 1 C py - - Vector 6 Occ=2.000000D+00 E=-6.573221D-01 + 23 -0.266444 1 C dyz 60 0.238796 2 O py + 66 -0.222375 2 O dyz 99 0.191619 3 H s + 105 -0.191619 4 H s 11 0.172920 1 C py + + Vector 6 Occ=2.000000D+00 E=-6.573220D-01 Symmetry=a1 + MO Center= -1.0D-17, -2.1D-16, 6.8D-01, r^2= 8.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.141559 2 O s 67 -0.512907 2 O dzz - 55 0.511243 2 O pz 61 0.428824 2 O pz - 6 -0.302006 1 C pz 24 0.269053 1 C dzz - 51 0.254912 2 O s 62 -0.195949 2 O dxx - 65 -0.194997 2 O dyy 16 -0.192810 1 C dyy - - Vector 7 Occ=2.000000D+00 E=-5.683497D-01 + 52 1.141565 2 O s 67 -0.512900 2 O dzz + 55 0.511244 2 O pz 61 0.428819 2 O pz + 6 -0.302005 1 C pz 24 0.269029 1 C dzz + 51 0.254913 2 O s 62 -0.195946 2 O dxx + 65 -0.194995 2 O dyy 16 -0.192812 1 C dyy + + Vector 7 Occ=2.000000D+00 E=-5.683496D-01 Symmetry=b1 + MO Center= -3.4D-15, -2.1D-15, 2.8D-01, r^2= 8.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.491740 2 O px 15 -0.426445 1 C dxz + 53 0.491740 2 O px 15 -0.426449 1 C dxz 59 0.351953 2 O px 4 0.322945 1 C px - 21 -0.269940 1 C dxz 10 0.224002 1 C px - - Vector 8 Occ=2.000000D+00 E=-4.554793D-01 + 21 -0.269943 1 C dxz 10 0.224002 1 C px + + Vector 8 Occ=2.000000D+00 E=-4.554793D-01 Symmetry=b2 + MO Center= 6.7D-16, -9.7D-18, -2.9D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.569690 1 C dyz 54 -0.528056 2 O py - 60 -0.402621 2 O py 107 -0.228670 4 H s - 101 0.228670 3 H s 46 0.217632 1 C gyyyz - 99 0.207384 3 H s 105 -0.207384 4 H s + 17 0.569702 1 C dyz 54 -0.528056 2 O py + 60 -0.402620 2 O py 107 -0.228670 4 H s + 101 0.228670 3 H s 46 0.217634 1 C gyyyz + 99 0.207385 3 H s 105 -0.207385 4 H s 5 0.205253 1 C py 48 0.204837 1 C gyzzz - - Vector 9 Occ=0.000000D+00 E= 1.319890D-01 + + Vector 9 Occ=0.000000D+00 E= 1.319891D-01 Symmetry=b1 + MO Center= 2.7D-15, -7.7D-14, -3.1D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.754560 1 C px 59 -0.536429 2 O px - 4 0.419186 1 C px 53 -0.373736 2 O px - 15 0.337880 1 C dxz 37 0.264753 1 C gxxxz - 44 0.247468 1 C gxzzz 42 0.237272 1 C gxyyz - - Vector 10 Occ=0.000000D+00 E= 2.433710D-01 + 10 0.754561 1 C px 59 -0.536430 2 O px + 4 0.419185 1 C px 53 -0.373736 2 O px + 15 0.337891 1 C dxz 37 0.264748 1 C gxxxz + 44 0.247462 1 C gxzzz 42 0.237268 1 C gxyyz + + Vector 10 Occ=0.000000D+00 E= 2.433714D-01 Symmetry=a1 + MO Center= -1.2D-16, -4.1D-16, -1.3D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.997308 1 C s 101 -1.614528 3 H s - 107 -1.614528 4 H s 12 -1.088501 1 C pz - 22 0.839634 1 C dyy 45 -0.457581 1 C gyyyy - 38 -0.437387 1 C gxxyy 47 -0.424206 1 C gyyzz - 52 0.300856 2 O s 62 0.254573 2 O dxx - - Vector 11 Occ=0.000000D+00 E= 3.131227D-01 + 3 1.997248 1 C s 101 -1.614526 3 H s + 107 -1.614526 4 H s 12 -1.088541 1 C pz + 22 0.839671 1 C dyy 45 -0.457597 1 C gyyyy + 38 -0.437416 1 C gxxyy 47 -0.424212 1 C gyyzz + 52 0.300924 2 O s 62 0.254571 2 O dxx + + Vector 11 Occ=0.000000D+00 E= 3.131233D-01 Symmetry=b2 + MO Center= -3.1D-16, 1.5D-15, -1.3D+00, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.879832 4 H s 101 -1.879832 3 H s - 11 1.645552 1 C py 23 -1.494785 1 C dyz - 39 0.881723 1 C gxxyz 48 0.804459 1 C gyzzz - 46 0.800925 1 C gyyyz 66 -0.425714 2 O dyz - 5 0.416013 1 C py 60 -0.266801 2 O py - - Vector 12 Occ=0.000000D+00 E= 3.527200D-01 + 101 1.879829 3 H s 107 -1.879829 4 H s + 11 -1.645552 1 C py 23 1.494717 1 C dyz + 39 -0.881686 1 C gxxyz 48 -0.804425 1 C gyzzz + 46 -0.800894 1 C gyyyz 66 0.425692 2 O dyz + 5 -0.416014 1 C py 60 0.266808 2 O py + + Vector 12 Occ=0.000000D+00 E= 3.527198D-01 Symmetry=a1 + MO Center= 1.6D-15, 5.0D-16, -6.0D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 4.871889 1 C s 52 -4.604962 2 O s - 12 3.701955 1 C pz 61 2.610193 2 O pz - 24 2.347873 1 C dzz 67 -2.277230 2 O dzz - 22 -1.799544 1 C dyy 62 -1.291396 2 O dxx - 38 1.276596 1 C gxxyy 65 -1.119409 2 O dyy - - Vector 13 Occ=0.000000D+00 E= 5.706153D-01 + 3 4.871863 1 C s 52 -4.605020 2 O s + 12 3.701976 1 C pz 61 2.610188 2 O pz + 24 2.348056 1 C dzz 67 -2.277201 2 O dzz + 22 -1.799551 1 C dyy 62 -1.291398 2 O dxx + 38 1.276586 1 C gxxyy 65 -1.119404 2 O dyy + + Vector 13 Occ=0.000000D+00 E= 5.706160D-01 Symmetry=a1 + MO Center= -9.5D-16, -4.7D-16, -7.3D-01, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.024567 1 C dyy 19 -1.797661 1 C dxx - 62 -1.511118 2 O dxx 40 1.402866 1 C gxxzz - 47 -1.332273 1 C gyyzz 45 -1.252011 1 C gyyyy - 35 1.233774 1 C gxxxx 3 -0.930476 1 C s - 67 0.693591 2 O dzz 84 0.657345 2 O gxxxx - - Vector 14 Occ=0.000000D+00 E= 6.404949D-01 + 22 2.024537 1 C dyy 19 -1.797667 1 C dxx + 62 -1.511122 2 O dxx 40 1.402861 1 C gxxzz + 47 -1.332254 1 C gyyzz 45 -1.251992 1 C gyyyy + 35 1.233777 1 C gxxxx 3 -0.930465 1 C s + 67 0.693569 2 O dzz 84 0.657346 2 O gxxxx + + Vector 14 Occ=0.000000D+00 E= 6.404924D-01 Symmetry=b1 + MO Center= 2.7D-17, 5.0D-29, -1.7D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 7.614431 2 O dxz 21 3.473193 1 C dxz - 93 -3.326882 2 O gxzzz 91 -2.975203 2 O gxyyz - 86 -2.910882 2 O gxxxz 70 -2.654735 2 O dxz - 10 1.615504 1 C px 15 1.308631 1 C dxz - 44 -1.207537 1 C gxzzz 42 -1.195888 1 C gxyyz - - Vector 15 Occ=0.000000D+00 E= 6.650482D-01 + 64 7.614624 2 O dxz 21 3.473275 1 C dxz + 93 -3.326975 2 O gxzzz 91 -2.975299 2 O gxyyz + 86 -2.910968 2 O gxxxz 70 -2.654806 2 O dxz + 10 1.615512 1 C px 15 1.308666 1 C dxz + 44 -1.207572 1 C gxzzz 42 -1.195921 1 C gxyyz + + Vector 15 Occ=0.000000D+00 E= 6.650471D-01 Symmetry=a2 + MO Center= -4.7D-16, 5.4D-15, -3.3D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 4.736678 1 C dxy 63 3.243231 2 O dxy - 41 -3.075335 1 C gxyyy 43 -3.049449 1 C gxyzz - 36 -3.040203 1 C gxxxy 90 -1.461205 2 O gxyyy - 85 -1.459569 2 O gxxxy 92 -1.341151 2 O gxyzz - 69 -1.056023 2 O dxy 14 -0.539845 1 C dxy - - Vector 16 Occ=0.000000D+00 E= 6.883794D-01 + 20 4.736689 1 C dxy 63 3.243229 2 O dxy + 41 -3.075352 1 C gxyyy 43 -3.049466 1 C gxyzz + 36 -3.040221 1 C gxxxy 90 -1.461206 2 O gxyyy + 85 -1.459570 2 O gxxxy 92 -1.341154 2 O gxyzz + 69 -1.056021 2 O dxy 14 -0.539858 1 C dxy + + Vector 16 Occ=0.000000D+00 E= 6.883777D-01 Symmetry=b2 + MO Center= -7.5D-29, -1.3D-15, -2.1D-01, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 6.502620 1 C dyz 66 5.591060 2 O dyz - 46 -3.317198 1 C gyyyz 48 -3.087527 1 C gyzzz - 39 -2.732324 1 C gxxyz 11 2.617333 1 C py - 97 -2.436318 2 O gyzzz 95 -2.171495 2 O gyyyz - 72 -2.077913 2 O dyz 88 -1.983150 2 O gxxyz - - Vector 17 Occ=0.000000D+00 E= 7.621732D-01 + 23 6.502594 1 C dyz 66 5.591355 2 O dyz + 46 -3.317168 1 C gyyyz 48 -3.087501 1 C gyzzz + 39 -2.732293 1 C gxxyz 11 2.617392 1 C py + 97 -2.436452 2 O gyzzz 95 -2.171626 2 O gyyyz + 72 -2.078015 2 O dyz 88 -1.983287 2 O gxxyz + + Vector 17 Occ=0.000000D+00 E= 7.621717D-01 Symmetry=a1 + MO Center= -1.1D-15, 2.8D-16, -4.1D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 3.609927 1 C dzz 52 -2.624562 2 O s - 3 2.574583 1 C s 38 2.333916 1 C gxxyy - 19 -2.299564 1 C dxx 49 -2.081033 1 C gzzzz - 65 1.951803 2 O dyy 12 1.757375 1 C pz - 22 -1.720807 1 C dyy 67 -1.584195 2 O dzz - - Vector 18 Occ=0.000000D+00 E= 7.789315D-01 + 24 3.610389 1 C dzz 52 -2.624710 2 O s + 3 2.574471 1 C s 38 2.333991 1 C gxxyy + 19 -2.299604 1 C dxx 49 -2.081128 1 C gzzzz + 65 1.951879 2 O dyy 12 1.757409 1 C pz + 22 -1.720893 1 C dyy 67 -1.583761 2 O dzz + + Vector 18 Occ=0.000000D+00 E= 7.789299D-01 Symmetry=b2 + MO Center= 9.1D-30, 1.3D-15, -3.0D-01, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 5.538631 2 O dyz 95 -2.452497 2 O gyyyz - 97 -2.449000 2 O gyzzz 17 2.302243 1 C dyz - 88 -2.269568 2 O gxxyz 11 2.075586 1 C py - 72 -1.902291 2 O dyz 39 1.744216 1 C gxxyz - 101 -1.599844 3 H s 107 1.599844 4 H s - - + 66 5.538767 2 O dyz 95 -2.452552 2 O gyyyz + 97 -2.449071 2 O gyzzz 17 2.302307 1 C dyz + 88 -2.269639 2 O gxxyz 11 2.075529 1 C py + 72 -1.902344 2 O dyz 39 1.744185 1 C gxxyz + 107 1.599824 4 H s 101 -1.599824 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.13768570 + + moments of inertia (a.u.) + ------------------ + 50.745843116220 0.000000000000 0.000000000000 + 0.000000000000 44.557058034570 0.000000000000 + 0.000000000000 0.000000000000 6.188785081650 + Mulliken analysis of the total density -------------------------------------- @@ -1285,78 +25029,66 @@ rate(mb/s): 3.64e+01 1.50e+02 2 O 8 8.58 1.97 -0.50 4.78 2.80 0.00 2.01 -2.02 -0.61 -0.06 0.20 3 H 1 0.91 0.60 -0.03 0.31 0.03 4 H 1 0.91 0.60 -0.03 0.31 0.03 - - Multipole analysis of the density - --------------------------------- - + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 16.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 - 1 0 0 1 -1.136005 0.000000 0.000000 - - 2 2 0 0 -8.543064 0.000000 0.000000 + 1 0 0 1 -1.136004 0.000000 0.000000 + + 2 2 0 0 -8.543062 0.000000 0.000000 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -8.419710 0.000000 6.140734 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -9.113460 0.000000 26.882306 - - ------------------------------------------------------------- -EAF file 0: "./intchk.aoints.0" size=56624832 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 216 18 0 3870 3870 - data(b): 5.66e+07 4.72e+06 0.00e+00 3.87e+03 - time(s): 1.45e+00 3.17e-02 2.22e-02 -rate(mb/s): 3.90e+01 1.49e+02 ------------------------------------------------------------- + 2 0 0 2 -9.113462 0.000000 26.882306 - Parallel integral file used 216 records with 0 large values + Parallel integral file used 122 records with 0 large values - NWCHEM GRADIENTS Module + NWChem Gradients Module ----------------------- - - + + test case for integral methods - + wavefunction = RHF - - Read molecular orbitals from ./intchk.movecs - - int_init: cando_txs set to always be F - int_init: cando_txs set to always be F + Using symmetry + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F RHF ENERGY GRADIENTS atom coordinates gradient x y z x y z - 1 C 0.000000 0.000000 -0.972273 0.000000 0.000000 -0.000294 - 2 O 0.000000 0.000000 1.250584 0.000000 0.000000 0.000568 - 3 H 0.000000 1.752246 -2.085514 0.000000 -0.000109 -0.000137 - 4 H 0.000000 -1.752246 -2.085514 0.000000 0.000109 -0.000137 - + 1 C 0.000000 0.000000 -0.972273 0.000000 0.000000 -0.000293 + 2 O 0.000000 0.000000 1.250584 0.000000 0.000000 0.000566 + 3 H 0.000000 1.752246 -2.085514 0.000000 -0.000110 -0.000137 + 4 H 0.000000 -1.752246 -2.085514 0.000000 0.000110 -0.000137 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.58 | 2699.59 | + | CPU | 0.01 | 24.52 | ---------------------------------------- - | WALL | 0.58 | 2745.68 | + | WALL | 0.01 | 24.54 | ---------------------------------------- - - - NWCHEM Input Module + + Task times cpu: 28.2s wall: 28.3s + + + NWChem Input Module ------------------- - - + + unset: int:cando_txs unset: scf:nopen unset: scf:nclosed @@ -1370,13 +25102,14 @@ rate(mb/s): 3.90e+01 1.49e+02 unset: scf:gradient unset: scf:thresh unset: scf:energy + unset: scf:alpha irreps NWChem SCF Module ----------------- - - + + test case for integral methods - - + + ao basis = "nsp_cart_gc" functions = 110 @@ -1386,38 +25119,37 @@ rate(mb/s): 3.90e+01 1.49e+02 charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./intchk.movecs - use symmetry = F - symmetry adapt = F + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/intchk.movecs + use symmetry = T + symmetry adapt = T Summary of "ao basis" -> "nsp_cart_gc" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - C user specified 7 49 2s2p1d1f1g - O user specified 7 49 2s2p1d1f1g - H user specified 3 6 2s1p + C user specified 7 49 3s3p2d1f1g + O user specified 7 49 3s3p2d1f1g + H user specified 3 6 3s1p + Symmetry analysis of basis + -------------------------- + + a1 47 + a2 13 + b1 23 + b2 27 + + + Forming initial guess at 37.4s - Forming initial guess at 4095.8s - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -103.95493912 - Integral file = ./intchk.aoints.0 - Record size in doubles = 32769 No. of integs per rec = 32768 - Max. records in memory = 0 Max. records in file = 2199 - No. of bits per label = 8 No. of bits per value = 32 - - - #quartets = 2.216D+04 #integrals = 7.261D+06 #direct = 0.0% #cached =100.0% - - Non-variational initial energy ------------------------------ @@ -1426,9 +25158,24 @@ rate(mb/s): 3.90e+01 1.49e+02 2-e energy = 69.207433 HOMO = -0.363412 LUMO = -0.059300 - - Starting SCF solution at 4142.7s + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b2 9 b1 10 a1 + 11 b2 12 a1 13 a1 14 b1 15 a2 + 16 b2 17 a1 18 a1 + + + Starting SCF solution at 37.5s @@ -1436,32 +25183,59 @@ rate(mb/s): 3.90e+01 1.49e+02 Quadratically convergent ROHF Convergence threshold : 1.000E-06 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-08 ---------------------------------------------- + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/intchk.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 49 Max. records in file = 20844 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.481D+04 #integrals = 5.433D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 1 moved= 2 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -104.5753028587 1.32D+00 5.19D-01 3885.7 - 2 -104.6550108378 3.53D-01 1.50D-01 3892.3 - 3 -104.6653802470 1.58D-01 4.05D-02 3898.6 - 4 -104.6675044456 6.45D-03 1.57D-03 3923.2 - 5 -104.6675086080 7.46D-06 1.91D-06 3959.5 - 6 -104.6675086080 6.52D-08 3.25D-08 3989.6 + 1 -104.5753029223 1.32D+00 5.19D-01 37.5 + 2 -104.6550109506 3.53D-01 1.50D-01 37.6 + 3 -104.6653803669 1.58D-01 4.05D-02 37.7 + 4 -104.6675045649 6.45D-03 1.57D-03 38.0 + 5 -104.6675087273 8.37D-06 2.12D-06 38.3 + 6 -104.6675087273 6.76D-08 3.22D-08 38.7 Final RHF results ------------------ - Total SCF energy = -104.667508608041 - One-electron energy = -207.989528754073 - Two-electron energy = 71.416450938710 + Total SCF energy = -104.667508727310 + One-electron energy = -207.989529124133 + Two-electron energy = 71.416451189502 Nuclear repulsion energy = 31.905569207321 - Time for solution = 110.3s + Time for solution = 1.7s + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b2 9 b1 10 a1 + 11 b2 12 a1 13 a1 14 b1 15 a2 + 16 b2 17 a1 18 b2 + Final eigenvalues ----------------- @@ -1484,160 +25258,170 @@ rate(mb/s): 3.90e+01 1.49e+02 16 0.6884 17 0.7622 18 0.7789 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.041622D+01 + + Vector 2 Occ=2.000000D+00 E=-1.041622D+01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.006621 1 C s 18 -0.934534 1 C dzz - 13 -0.862427 1 C dxx 16 -0.854473 1 C dyy - 24 -0.638094 1 C dzz 22 -0.578725 1 C dyy - 19 -0.573582 1 C dxx 47 -0.271361 1 C gyyzz - 40 -0.270687 1 C gxxzz 38 -0.263491 1 C gxxyy - - Vector 3 Occ=2.000000D+00 E=-1.297011D+00 + 1 1.006621 1 C s 18 -0.934514 1 C dzz + 13 -0.862431 1 C dxx 16 -0.854477 1 C dyy + 24 -0.638070 1 C dzz 22 -0.578729 1 C dyy + 19 -0.573585 1 C dxx 47 -0.271363 1 C gyyzz + 40 -0.270690 1 C gxxzz 38 -0.263491 1 C gxxyy + + Vector 3 Occ=2.000000D+00 E=-1.297011D+00 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 2.053752 2 O s 65 -0.592512 2 O dyy - 62 -0.588456 2 O dxx 51 0.468750 2 O s - 67 -0.352127 2 O dzz 13 0.339151 1 C dxx - 16 0.333325 1 C dyy 3 0.231774 1 C s - 6 0.215080 1 C pz 87 0.212606 2 O gxxyy - - Vector 4 Occ=2.000000D+00 E=-8.226149D-01 + 52 2.053759 2 O s 65 -0.592506 2 O dyy + 62 -0.588447 2 O dxx 51 0.468751 2 O s + 67 -0.352116 2 O dzz 13 0.339169 1 C dxx + 16 0.333345 1 C dyy 3 0.231773 1 C s + 6 0.215084 1 C pz 87 0.212604 2 O gxxyy + + Vector 4 Occ=2.000000D+00 E=-8.226149D-01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 0.995335 2 O s 3 -0.549076 1 C s - 18 -0.348324 1 C dzz 13 -0.298606 1 C dxx - 40 -0.279706 1 C gxxzz 6 0.261834 1 C pz - 67 -0.259967 2 O dzz 62 -0.242488 2 O dxx - 2 -0.219871 1 C s 105 -0.219470 4 H s - - Vector 5 Occ=2.000000D+00 E=-7.159352D-01 + 52 0.995336 2 O s 3 -0.549072 1 C s + 18 -0.348371 1 C dzz 13 -0.298610 1 C dxx + 40 -0.279699 1 C gxxzz 6 0.261836 1 C pz + 67 -0.259966 2 O dzz 62 -0.242483 2 O dxx + 2 -0.219875 1 C s 105 -0.219469 4 H s + + Vector 5 Occ=2.000000D+00 E=-7.159352D-01 Symmetry=b2 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.389751 1 C py 54 0.360623 2 O py - 23 -0.266472 1 C dyz 60 0.238799 2 O py - 66 -0.222390 2 O dyz 99 0.191619 3 H s - 105 -0.191619 4 H s 11 0.172918 1 C py - - Vector 6 Occ=2.000000D+00 E=-6.573220D-01 + 23 -0.266444 1 C dyz 60 0.238796 2 O py + 66 -0.222375 2 O dyz 105 -0.191619 4 H s + 99 0.191619 3 H s 11 0.172920 1 C py + + Vector 6 Occ=2.000000D+00 E=-6.573220D-01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 52 1.141564 2 O s 67 -0.512907 2 O dzz - 55 0.511245 2 O pz 61 0.428822 2 O pz - 6 -0.302004 1 C pz 24 0.269002 1 C dzz - 51 0.254915 2 O s 62 -0.195950 2 O dxx - 65 -0.194999 2 O dyy 16 -0.192802 1 C dyy - - Vector 7 Occ=2.000000D+00 E=-5.683496D-01 + 52 1.141565 2 O s 67 -0.512900 2 O dzz + 55 0.511244 2 O pz 61 0.428819 2 O pz + 6 -0.302005 1 C pz 24 0.269029 1 C dzz + 51 0.254913 2 O s 62 -0.195946 2 O dxx + 65 -0.194995 2 O dyy 16 -0.192812 1 C dyy + + Vector 7 Occ=2.000000D+00 E=-5.683496D-01 Symmetry=b1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 53 0.491740 2 O px 15 -0.426460 1 C dxz - 59 0.351955 2 O px 4 0.322945 1 C px - 21 -0.269966 1 C dxz 10 0.224001 1 C px - - Vector 8 Occ=2.000000D+00 E=-4.554792D-01 + 53 0.491740 2 O px 15 -0.426449 1 C dxz + 59 0.351953 2 O px 4 0.322945 1 C px + 21 -0.269943 1 C dxz 10 0.224002 1 C px + + Vector 8 Occ=2.000000D+00 E=-4.554793D-01 Symmetry=b2 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.569707 1 C dyz 54 -0.528056 2 O py - 60 -0.402622 2 O py 107 -0.228671 4 H s - 101 0.228671 3 H s 46 0.217624 1 C gyyyz - 99 0.207384 3 H s 105 -0.207384 4 H s - 5 0.205253 1 C py 48 0.204827 1 C gyzzz - - Vector 9 Occ=0.000000D+00 E= 1.319891D-01 + 17 0.569702 1 C dyz 54 -0.528056 2 O py + 60 -0.402620 2 O py 107 -0.228670 4 H s + 101 0.228670 3 H s 46 0.217634 1 C gyyyz + 105 -0.207385 4 H s 99 0.207385 3 H s + 5 0.205253 1 C py 48 0.204837 1 C gyzzz + + Vector 9 Occ=0.000000D+00 E= 1.319891D-01 Symmetry=b1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.754560 1 C px 59 -0.536429 2 O px - 4 0.419186 1 C px 53 -0.373736 2 O px - 15 0.337884 1 C dxz 37 0.264752 1 C gxxxz - 44 0.247467 1 C gxzzz 42 0.237271 1 C gxyyz - - Vector 10 Occ=0.000000D+00 E= 2.433711D-01 + 10 0.754561 1 C px 59 -0.536430 2 O px + 4 0.419185 1 C px 53 -0.373736 2 O px + 15 0.337891 1 C dxz 37 0.264748 1 C gxxxz + 44 0.247462 1 C gxzzz 42 0.237268 1 C gxyyz + + Vector 10 Occ=0.000000D+00 E= 2.433714D-01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.997270 1 C s 101 -1.614526 3 H s - 107 -1.614526 4 H s 12 -1.088514 1 C pz - 22 0.839645 1 C dyy 45 -0.457587 1 C gyyyy - 38 -0.437399 1 C gxxyy 47 -0.424220 1 C gyyzz - 52 0.300885 2 O s 62 0.254579 2 O dxx - - Vector 11 Occ=0.000000D+00 E= 3.131226D-01 + 3 1.997248 1 C s 101 -1.614526 3 H s + 107 -1.614526 4 H s 12 -1.088541 1 C pz + 22 0.839671 1 C dyy 45 -0.457597 1 C gyyyy + 38 -0.437416 1 C gxxyy 47 -0.424212 1 C gyyzz + 52 0.300924 2 O s 62 0.254571 2 O dxx + + Vector 11 Occ=0.000000D+00 E= 3.131233D-01 Symmetry=b2 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 107 1.879831 4 H s 101 -1.879831 3 H s - 11 1.645548 1 C py 23 -1.494866 1 C dyz - 39 0.881744 1 C gxxyz 48 0.804486 1 C gyzzz - 46 0.800946 1 C gyyyz 66 -0.425747 2 O dyz - 5 0.416013 1 C py 60 -0.266797 2 O py - - Vector 12 Occ=0.000000D+00 E= 3.527225D-01 + 101 -1.879829 3 H s 107 1.879829 4 H s + 11 1.645552 1 C py 23 -1.494717 1 C dyz + 39 0.881686 1 C gxxyz 48 0.804425 1 C gyzzz + 46 0.800894 1 C gyyyz 66 -0.425692 2 O dyz + 5 0.416014 1 C py 60 -0.266808 2 O py + + Vector 12 Occ=0.000000D+00 E= 3.527198D-01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 4.871827 1 C s 52 -4.604923 2 O s - 12 3.701899 1 C pz 61 2.610139 2 O pz - 24 2.347474 1 C dzz 67 -2.277128 2 O dzz - 22 -1.799452 1 C dyy 62 -1.291336 2 O dxx - 38 1.276550 1 C gxxyy 65 -1.119352 2 O dyy - - Vector 13 Occ=0.000000D+00 E= 5.706154D-01 + 3 4.871863 1 C s 52 -4.605021 2 O s + 12 3.701977 1 C pz 61 2.610188 2 O pz + 24 2.348057 1 C dzz 67 -2.277202 2 O dzz + 22 -1.799551 1 C dyy 62 -1.291399 2 O dxx + 38 1.276586 1 C gxxyy 65 -1.119404 2 O dyy + + Vector 13 Occ=0.000000D+00 E= 5.706160D-01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.024597 1 C dyy 19 -1.797643 1 C dxx - 62 -1.511117 2 O dxx 40 1.402865 1 C gxxzz - 47 -1.332282 1 C gyyzz 45 -1.252021 1 C gyyyy - 35 1.233767 1 C gxxxx 3 -0.930492 1 C s - 67 0.693589 2 O dzz 84 0.657346 2 O gxxxx - - Vector 14 Occ=0.000000D+00 E= 6.404916D-01 + 22 2.024536 1 C dyy 19 -1.797667 1 C dxx + 62 -1.511122 2 O dxx 40 1.402861 1 C gxxzz + 47 -1.332254 1 C gyyzz 45 -1.251991 1 C gyyyy + 35 1.233777 1 C gxxxx 3 -0.930465 1 C s + 67 0.693569 2 O dzz 84 0.657346 2 O gxxxx + + Vector 14 Occ=0.000000D+00 E= 6.404924D-01 Symmetry=b1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 7.614727 2 O dxz 21 3.473637 1 C dxz - 93 -3.327034 2 O gxzzz 91 -2.975321 2 O gxyyz - 86 -2.911000 2 O gxxxz 70 -2.654855 2 O dxz - 10 1.615530 1 C px 15 1.308820 1 C dxz - 44 -1.207713 1 C gxzzz 42 -1.196034 1 C gxyyz - - Vector 15 Occ=0.000000D+00 E= 6.650480D-01 + 64 7.614624 2 O dxz 21 3.473275 1 C dxz + 93 -3.326975 2 O gxzzz 91 -2.975299 2 O gxyyz + 86 -2.910968 2 O gxxxz 70 -2.654806 2 O dxz + 10 1.615512 1 C px 15 1.308666 1 C dxz + 44 -1.207572 1 C gxzzz 42 -1.195921 1 C gxyyz + + Vector 15 Occ=0.000000D+00 E= 6.650471D-01 Symmetry=a2 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 4.736803 1 C dxy 63 3.243046 2 O dxy - 41 -3.075391 1 C gxyyy 43 -3.049512 1 C gxyzz - 36 -3.040261 1 C gxxxy 90 -1.461121 2 O gxyyy - 85 -1.459485 2 O gxxxy 92 -1.341056 2 O gxyzz - 69 -1.055959 2 O dxy 14 -0.539812 1 C dxy - - Vector 16 Occ=0.000000D+00 E= 6.883729D-01 + 20 4.736689 1 C dxy 63 3.243229 2 O dxy + 41 -3.075352 1 C gxyyy 43 -3.049466 1 C gxyzz + 36 -3.040220 1 C gxxxy 90 -1.461206 2 O gxyyy + 85 -1.459570 2 O gxxxy 92 -1.341154 2 O gxyzz + 69 -1.056021 2 O dxy 14 -0.539858 1 C dxy + + Vector 16 Occ=0.000000D+00 E= 6.883777D-01 Symmetry=b2 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 6.503408 1 C dyz 66 5.591624 2 O dyz - 46 -3.317422 1 C gyyyz 48 -3.087806 1 C gyzzz - 39 -2.732565 1 C gxxyz 11 2.617407 1 C py - 97 -2.436594 2 O gyzzz 95 -2.171715 2 O gyyyz - 72 -2.078138 2 O dyz 88 -1.983377 2 O gxxyz - - Vector 17 Occ=0.000000D+00 E= 7.621735D-01 + 23 6.502594 1 C dyz 66 5.591355 2 O dyz + 46 -3.317168 1 C gyyyz 48 -3.087500 1 C gyzzz + 39 -2.732293 1 C gxxyz 11 2.617392 1 C py + 97 -2.436452 2 O gyzzz 95 -2.171626 2 O gyyyz + 72 -2.078015 2 O dyz 88 -1.983287 2 O gxxyz + + Vector 17 Occ=0.000000D+00 E= 7.621717D-01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 3.609572 1 C dzz 52 -2.624592 2 O s - 3 2.574612 1 C s 38 2.333934 1 C gxxyy - 19 -2.299530 1 C dxx 49 -2.080985 1 C gzzzz - 65 1.951789 2 O dyy 12 1.757379 1 C pz - 22 -1.720782 1 C dyy 67 -1.584046 2 O dzz - - Vector 18 Occ=0.000000D+00 E= 7.789302D-01 + 24 3.610389 1 C dzz 52 -2.624710 2 O s + 3 2.574470 1 C s 38 2.333991 1 C gxxyy + 19 -2.299604 1 C dxx 49 -2.081127 1 C gzzzz + 65 1.951879 2 O dyy 12 1.757409 1 C pz + 22 -1.720893 1 C dyy 67 -1.583762 2 O dzz + + Vector 18 Occ=0.000000D+00 E= 7.789299D-01 Symmetry=b2 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 5.538683 2 O dyz 95 -2.452519 2 O gyyyz - 97 -2.449031 2 O gyzzz 17 2.302296 1 C dyz - 88 -2.269600 2 O gxxyz 11 2.075526 1 C py - 72 -1.902313 2 O dyz 39 1.744197 1 C gxxyz - 101 -1.599825 3 H s 107 1.599825 4 H s - - + 66 5.538767 2 O dyz 95 -2.452552 2 O gyyyz + 97 -2.449071 2 O gyzzz 17 2.302307 1 C dyz + 88 -2.269639 2 O gxxyz 11 2.075528 1 C py + 72 -1.902344 2 O dyz 39 1.744184 1 C gxxyz + 107 1.599824 4 H s 101 -1.599824 3 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.13768570 + + moments of inertia (a.u.) + ------------------ + 50.745843116220 0.000000000000 0.000000000000 + 0.000000000000 44.557058034570 0.000000000000 + 0.000000000000 0.000000000000 6.188785081650 + Mulliken analysis of the total density -------------------------------------- @@ -1648,26 +25432,16 @@ rate(mb/s): 3.90e+01 1.49e+02 3 H 1 0.91 0.57 0.31 0.03 4 H 1 0.91 0.57 0.31 0.03 ------------------------------------------------------------- -EAF file 0: "./intchk.aoints.0" size=58197744 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 222 18 0 3978 3978 - data(b): 5.82e+07 4.72e+06 0.00e+00 3.98e+03 - time(s): 1.13e+00 3.27e-02 2.27e-02 -rate(mb/s): 5.16e+01 1.44e+02 ------------------------------------------------------------- + Parallel integral file used 127 records with 0 large values - Parallel integral file used 222 records with 0 large values + Task times cpu: 1.9s wall: 2.0s - - - NWCHEM Input Module + + NWChem Input Module ------------------- - - + + unset: scf:nopen unset: scf:nclosed unset: scf:nmo @@ -1678,13 +25452,14 @@ rate(mb/s): 5.16e+01 1.44e+02 unset: scf:scftype unset: scf:thresh unset: scf:energy + unset: scf:alpha irreps NWChem SCF Module ----------------- - - + + test case for integral methods - - + + ao basis = "nsp_sph_ngc" functions = 88 @@ -1694,9 +25469,9 @@ rate(mb/s): 5.16e+01 1.44e+02 charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./intchk.movecs - use symmetry = F - symmetry adapt = F + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/intchk.movecs + use symmetry = T + symmetry adapt = T Summary of "ao basis" -> "nsp_sph_ngc" (spherical) @@ -1708,36 +25483,50 @@ rate(mb/s): 5.16e+01 1.44e+02 H user specified 4 6 3s1p - texas integral default override: limxmem = 4000000 + Symmetry analysis of basis + -------------------------- + + a1 35 + a2 11 + b1 19 + b2 23 + + texas integral default override: limxmem = 4000000 + + Forming initial guess at 39.4s - Forming initial guess at 4359.8s - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -103.95493912 - Integral file = ./intchk.aoints.0 - Record size in doubles = 32769 No. of integs per rec = 32768 - Max. records in memory = 0 Max. records in file = 2199 - No. of bits per label = 8 No. of bits per value = 32 - - - #quartets = 8.262D+04 #integrals = 2.682D+06 #direct = 0.0% #cached =100.0% - - Non-variational initial energy ------------------------------ Total energy = -104.802934 1-e energy = -205.915937 - 2-e energy = 69.207433 + 2-e energy = 69.207434 HOMO = -0.363006 LUMO = -0.057154 - - Starting SCF solution at 4427.4s + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b2 9 b1 10 a1 + 11 b2 12 a1 13 a1 14 b1 15 b2 + 16 a1 17 b2 18 a2 + + + Starting SCF solution at 39.6s @@ -1745,33 +25534,59 @@ rate(mb/s): 5.16e+01 1.44e+02 Quadratically convergent ROHF Convergence threshold : 1.000E-06 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-08 ---------------------------------------------- + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/intchk.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 21 Max. records in file = 20844 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.579D+04 #integrals = 1.826D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 2 moved= 3 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -104.4535348972 1.28D+00 5.03D-01 4062.0 - 2 -104.5292234052 3.37D-01 1.49D-01 4064.4 - pcg: negative beta = -2.3615895370994D-03 - 3 -104.5388562422 1.48D-01 4.21D-02 4066.7 - 4 -104.5407795558 5.99D-03 1.84D-03 4075.4 - 5 -104.5407831375 6.05D-06 1.62D-06 4088.2 - 6 -104.5407831375 3.84D-08 1.56D-08 4098.8 + 1 -104.4535347427 1.28D+00 5.03D-01 40.1 + 2 -104.5292233376 3.37D-01 1.49D-01 40.1 + 3 -104.5388562075 1.48D-01 4.21D-02 40.1 + 4 -104.5407795200 5.99D-03 1.84D-03 40.2 + 5 -104.5407831017 6.06D-06 1.62D-06 40.4 + 6 -104.5407831017 3.84D-08 1.56D-08 40.5 Final RHF results ------------------ - Total SCF energy = -104.540783137488 - One-electron energy = -207.645854902521 - Two-electron energy = 71.199502557712 + Total SCF energy = -104.540783101692 + One-electron energy = -207.645854908046 + Two-electron energy = 71.199502599033 Nuclear repulsion energy = 31.905569207321 - Time for solution = 39.1s + Time for solution = 1.6s + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b2 9 b1 10 a1 + 11 b2 12 a1 13 a1 14 b1 15 b2 + 16 b2 17 a2 18 a1 + Final eigenvalues ----------------- @@ -1794,348 +25609,27 @@ rate(mb/s): 5.16e+01 1.44e+02 16 0.8469 17 0.8619 18 0.8705 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.045478D+01 + + Vector 2 Occ=2.000000D+00 E=-1.045478D+01 Symmetry=a1 + MO Center= 6.1D-18, 2.8D-17, -5.1D-01, r^2= 3.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.140975 1 C s 2 0.208958 1 C s - - Vector 3 Occ=2.000000D+00 E=-1.278189D+00 + + Vector 3 Occ=2.000000D+00 E=-1.278189D+00 Symmetry=a1 + MO Center= -1.2D-15, -8.1D-16, 2.1D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.739103 2 O s 39 -0.354813 2 O s 15 -0.345047 1 C d 0 20 -0.303279 1 C d 0 50 -0.255742 2 O pz 40 -0.207261 2 O s 6 0.180819 1 C pz 44 -0.161339 2 O pz - - Vector 4 Occ=2.000000D+00 E=-8.192475D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.485600 1 C s 41 -0.372820 2 O s - 6 -0.282292 1 C pz 83 0.226566 4 H s - 77 0.226566 3 H s 2 0.196968 1 C s - 15 0.183608 1 C d 0 20 0.177215 1 C d 0 - 39 0.169860 2 O s - - Vector 5 Occ=2.000000D+00 E=-7.217605D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 5 0.383261 1 C py 43 0.368512 2 O py - 49 0.212639 2 O py 11 0.201479 1 C py - 83 -0.195429 4 H s 77 0.195429 3 H s - - Vector 6 Occ=2.000000D+00 E=-6.564965D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.544288 2 O s 44 0.533265 2 O pz - 50 0.278860 2 O pz 6 -0.276189 1 C pz - 39 -0.204998 2 O s - - Vector 7 Occ=2.000000D+00 E=-5.762108D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 42 0.496050 2 O px 48 0.347427 2 O px - 4 0.307937 1 C px 16 0.271675 1 C d 1 - 21 0.227144 1 C d 1 10 0.217541 1 C px - - Vector 8 Occ=2.000000D+00 E=-4.620865D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.525979 2 O py 49 0.428325 2 O py - 14 -0.334324 1 C d -1 19 -0.302519 1 C d -1 - 79 -0.232324 3 H s 85 0.232324 4 H s - 5 -0.209530 1 C py 83 0.203115 4 H s - 77 -0.203115 3 H s - - Vector 9 Occ=0.000000D+00 E= 1.292650D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 0.747073 1 C px 48 -0.538555 2 O px - 4 0.409106 1 C px 42 -0.371250 2 O px - - Vector 10 Occ=0.000000D+00 E= 2.441653D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 2.299558 1 C s 79 -1.574062 3 H s - 85 -1.574062 4 H s 12 -0.906787 1 C pz - 6 -0.198636 1 C pz - - Vector 11 Occ=0.000000D+00 E= 3.148730D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 85 1.826422 4 H s 79 -1.826422 3 H s - 11 1.653535 1 C py 5 0.428940 1 C py - 49 -0.375541 2 O py - - Vector 12 Occ=0.000000D+00 E= 4.062284D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 2.911442 2 O s 12 -2.400713 1 C pz - 3 -2.236341 1 C s 50 -1.179643 2 O pz - 20 -0.370750 1 C d 0 - - Vector 13 Occ=0.000000D+00 E= 6.816695D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 3 0.811474 1 C s 84 -0.643314 4 H s - 78 -0.643314 3 H s 41 -0.407451 2 O s - 50 0.364556 2 O pz 79 0.356834 3 H s - 85 0.356834 4 H s 53 -0.288814 2 O d 0 - 17 -0.224032 1 C d 2 55 0.188584 2 O d 2 - - Vector 14 Occ=0.000000D+00 E= 7.145875D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 10 1.317698 1 C px 4 -0.882310 1 C px - 54 -0.616712 2 O d 1 48 -0.382729 2 O px - 16 0.169540 1 C d 1 - - Vector 15 Occ=0.000000D+00 E= 7.483147D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 2.475573 1 C py 78 -1.064966 3 H s - 84 1.064966 4 H s 85 0.721363 4 H s - 79 -0.721363 3 H s 14 0.421514 1 C d -1 - 5 -0.323186 1 C py 49 -0.308354 2 O py - 43 -0.298919 2 O py 81 0.206313 3 H py - - Vector 16 Occ=0.000000D+00 E= 8.469103D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 11 1.826901 1 C py 79 -1.614379 3 H s - 85 1.614379 4 H s 14 1.205379 1 C d -1 - 5 -0.541000 1 C py 19 0.389063 1 C d -1 - 81 0.260778 3 H py 87 0.260778 4 H py - 77 0.259723 3 H s 83 -0.259723 4 H s - - Vector 17 Occ=0.000000D+00 E= 8.619448D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 51 0.417381 2 O d -2 18 0.367038 1 C d -2 - 13 -0.329687 1 C d -2 80 0.165583 3 H px - 86 -0.165583 4 H px - - Vector 18 Occ=0.000000D+00 E= 8.704874D-01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 1.429782 1 C pz 41 -1.337728 2 O s - 15 -0.573111 1 C d 0 3 0.560795 1 C s - 6 -0.544436 1 C pz 53 -0.503931 2 O d 0 - 50 0.457888 2 O pz 44 -0.383751 2 O pz - 85 0.243264 4 H s 79 0.243264 3 H s - - - Mulliken analysis of the total density - -------------------------------------- - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 C 6 5.36 2.25 0.08 0.40 1.72 0.00 0.76 0.93 -0.82 0.02 0.01 - 2 O 8 8.83 1.92 0.32 1.84 2.84 0.00 1.87 0.02 0.02 0.00 -0.01 - 3 H 1 0.91 0.60 -0.04 0.32 0.03 - 4 H 1 0.91 0.60 -0.04 0.32 0.03 - ------------------------------------------------------------- -EAF file 0: "./intchk.aoints.0" size=21496464 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 82 18 0 1458 1458 - data(b): 2.15e+07 4.72e+06 0.00e+00 1.46e+03 - time(s): 4.18e-01 3.23e-02 8.42e-03 -rate(mb/s): 5.14e+01 1.46e+02 ------------------------------------------------------------- - - - Parallel integral file used 82 records with 0 large values - - NWCHEM GRADIENTS Module - ----------------------- - - - test case for integral methods - - - wavefunction = RHF - - - Read molecular orbitals from ./intchk.movecs - - texas integral default override: limxmem = 4000000 - texas integral default override: limxmem = 4000000 - - - RHF ENERGY GRADIENTS - - atom coordinates gradient - x y z x y z - 1 C 0.000000 0.000000 -0.972273 0.000000 0.000000 -0.036728 - 2 O 0.000000 0.000000 1.250584 0.000000 0.000000 0.043888 - 3 H 0.000000 1.752246 -2.085514 0.000000 0.004884 -0.003580 - 4 H 0.000000 -1.752246 -2.085514 0.000000 -0.004884 -0.003580 - - ---------------------------------------- - | Time | 1-e(secs) | 2-e(secs) | - ---------------------------------------- - | CPU | 0.61 | 501.08 | - ---------------------------------------- - | WALL | 0.63 | 509.65 | - ---------------------------------------- - - - NWCHEM Input Module - ------------------- - - - unset: int:txs:limxmem - unset: scf:nopen - unset: scf:nclosed - unset: scf:nmo - unset: scf:output vectors - unset: scf:input vectors - unset: scf:converged - unset: scf:nelec - unset: scf:scftype - unset: scf:gradient - unset: scf:thresh - unset: scf:energy - NWChem SCF Module - ----------------- - - - test case for integral methods - - - - ao basis = "nsp_sph_ngc" - functions = 88 - atoms = 4 - closed shells = 8 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./intchk.movecs - use symmetry = F - symmetry adapt = F - - - Summary of "ao basis" -> "nsp_sph_ngc" (spherical) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - C user specified 10 38 3s3p2d1f1g - O user specified 10 38 3s3p2d1f1g - H user specified 4 6 3s1p - - - int_init: cando_txs set to always be F - - Forming initial guess at 4989.6s - - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -103.95493912 - - Integral file = ./intchk.aoints.0 - Record size in doubles = 32769 No. of integs per rec = 32768 - Max. records in memory = 265 Max. records in file = 2199 - No. of bits per label = 8 No. of bits per value = 32 - - - #quartets = 8.262D+04 #integrals = 2.682D+06 #direct = 0.0% #cached =100.0% - - - Non-variational initial energy - ------------------------------ - - Total energy = -104.802934 - 1-e energy = -205.915937 - 2-e energy = 69.207433 - HOMO = -0.363006 - LUMO = -0.057154 - - - Starting SCF solution at 5296.6s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-06 - Maximum no. of iterations : 20 - Final Fock-matrix accuracy: 1.000E-08 - ---------------------------------------------- - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -104.4535348332 1.28D+00 5.03D-01 4916.4 - 2 -104.5292233438 3.37D-01 1.49D-01 4918.7 - pcg: negative beta = -2.3615881306433D-03 - 3 -104.5388561810 1.48D-01 4.21D-02 4920.9 - 4 -104.5407794951 5.99D-03 1.84D-03 4929.1 - 5 -104.5407830768 6.05D-06 1.62D-06 4941.2 - 6 -104.5407830768 3.84D-08 1.56D-08 4951.2 - - - Final RHF results - ------------------ - - Total SCF energy = -104.540783076808 - One-electron energy = -207.645854715806 - Two-electron energy = 71.199502431676 - Nuclear repulsion energy = 31.905569207321 - - Time for solution = 37.0s - - - Final eigenvalues - ----------------- - - 1 - 1 -17.6547 - 2 -10.4548 - 3 -1.2782 - 4 -0.8192 - 5 -0.7218 - 6 -0.6565 - 7 -0.5762 - 8 -0.4621 - 9 0.1293 - 10 0.2442 - 11 0.3149 - 12 0.4062 - 13 0.6817 - 14 0.7146 - 15 0.7483 - 16 0.8469 - 17 0.8619 - 18 0.8705 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.045478D+01 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 1 1.140975 1 C s 2 0.208958 1 C s - - Vector 3 Occ=2.000000D+00 E=-1.278189D+00 - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 41 0.739103 2 O s 39 -0.354813 2 O s - 15 -0.345047 1 C d 0 20 -0.303279 1 C d 0 - 50 -0.255742 2 O pz 40 -0.207261 2 O s - 6 0.180819 1 C pz 44 -0.161339 2 O pz - - Vector 4 Occ=2.000000D+00 E=-8.192475D-01 + Vector 4 Occ=2.000000D+00 E=-8.192475D-01 Symmetry=a1 + MO Center= 3.1D-32, -1.1D-17, -8.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.485600 1 C s 41 -0.372820 2 O s @@ -2143,115 +25637,139 @@ rate(mb/s): 5.14e+01 1.46e+02 83 0.226566 4 H s 2 0.196968 1 C s 15 0.183608 1 C d 0 20 0.177215 1 C d 0 39 0.169860 2 O s - - Vector 5 Occ=2.000000D+00 E=-7.217605D-01 + + Vector 5 Occ=2.000000D+00 E=-7.217605D-01 Symmetry=b2 + MO Center= -1.4D-30, 1.7D-15, -2.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.383261 1 C py 43 0.368512 2 O py 49 0.212639 2 O py 11 0.201479 1 C py - 83 -0.195429 4 H s 77 0.195429 3 H s - - Vector 6 Occ=2.000000D+00 E=-6.564964D-01 + 77 0.195429 3 H s 83 -0.195429 4 H s + + Vector 6 Occ=2.000000D+00 E=-6.564964D-01 Symmetry=a1 + MO Center= 7.8D-31, 8.6D-19, 7.5D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.544287 2 O s 44 0.533265 2 O pz + 41 0.544288 2 O s 44 0.533265 2 O pz 50 0.278860 2 O pz 6 -0.276189 1 C pz 39 -0.204998 2 O s - - Vector 7 Occ=2.000000D+00 E=-5.762108D-01 + + Vector 7 Occ=2.000000D+00 E=-5.762108D-01 Symmetry=b1 + MO Center= 1.7D-15, -1.9D-16, 2.9D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.496050 2 O px 48 0.347427 2 O px 4 0.307937 1 C px 16 0.271675 1 C d 1 21 0.227144 1 C d 1 10 0.217541 1 C px - - Vector 8 Occ=2.000000D+00 E=-4.620865D-01 + + Vector 8 Occ=2.000000D+00 E=-4.620865D-01 Symmetry=b2 + MO Center= -1.1D-30, 1.3D-16, -3.7D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.525979 2 O py 49 0.428325 2 O py - 14 -0.334324 1 C d -1 19 -0.302519 1 C d -1 - 79 -0.232324 3 H s 85 0.232324 4 H s - 5 -0.209530 1 C py 77 -0.203115 3 H s - 83 0.203115 4 H s - - Vector 9 Occ=0.000000D+00 E= 1.292650D-01 + 14 -0.334323 1 C d -1 19 -0.302519 1 C d -1 + 85 0.232324 4 H s 79 -0.232324 3 H s + 5 -0.209530 1 C py 83 0.203115 4 H s + 77 -0.203115 3 H s + + Vector 9 Occ=0.000000D+00 E= 1.292650D-01 Symmetry=b1 + MO Center= -7.2D-18, 1.4D-30, -3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.747073 1 C px 48 -0.538555 2 O px 4 0.409106 1 C px 42 -0.371250 2 O px - - Vector 10 Occ=0.000000D+00 E= 2.441652D-01 + + Vector 10 Occ=0.000000D+00 E= 2.441652D-01 Symmetry=a1 + MO Center= 4.0D-17, -5.5D-16, -1.2D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.299559 1 C s 85 -1.574062 4 H s - 79 -1.574062 3 H s 12 -0.906787 1 C pz + 3 2.299559 1 C s 79 -1.574062 3 H s + 85 -1.574062 4 H s 12 -0.906788 1 C pz 6 -0.198636 1 C pz - - Vector 11 Occ=0.000000D+00 E= 3.148730D-01 + + Vector 11 Occ=0.000000D+00 E= 3.148730D-01 Symmetry=b2 + MO Center= 2.5D-18, -3.7D-16, -1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 1.826422 3 H s 85 -1.826422 4 H s - 11 -1.653535 1 C py 5 -0.428940 1 C py - 49 0.375541 2 O py - - Vector 12 Occ=0.000000D+00 E= 4.062283D-01 + 85 1.826422 4 H s 79 -1.826422 3 H s + 11 1.653535 1 C py 5 0.428940 1 C py + 49 -0.375540 2 O py + + Vector 12 Occ=0.000000D+00 E= 4.062282D-01 Symmetry=a1 + MO Center= 5.6D-17, -1.1D-16, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 2.911442 2 O s 12 -2.400713 1 C pz - 3 -2.236342 1 C s 50 -1.179644 2 O pz - 20 -0.370750 1 C d 0 - - Vector 13 Occ=0.000000D+00 E= 6.816695D-01 + 41 2.911443 2 O s 12 -2.400713 1 C pz + 3 -2.236343 1 C s 50 -1.179644 2 O pz + 20 -0.370749 1 C d 0 + + Vector 13 Occ=0.000000D+00 E= 6.816695D-01 Symmetry=a1 + MO Center= 3.0D-15, -6.0D-15, -8.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.811473 1 C s 78 -0.643314 3 H s + 3 0.811474 1 C s 78 -0.643314 3 H s 84 -0.643314 4 H s 41 -0.407451 2 O s - 50 0.364555 2 O pz 85 0.356835 4 H s - 79 0.356835 3 H s 53 -0.288814 2 O d 0 + 50 0.364556 2 O pz 79 0.356834 3 H s + 85 0.356834 4 H s 53 -0.288814 2 O d 0 17 -0.224032 1 C d 2 55 0.188584 2 O d 2 - - Vector 14 Occ=0.000000D+00 E= 7.145875D-01 + + Vector 14 Occ=0.000000D+00 E= 7.145875D-01 Symmetry=b1 + MO Center= -1.2D-15, -1.0D-14, -4.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.317698 1 C px 4 -0.882310 1 C px 54 -0.616712 2 O d 1 48 -0.382729 2 O px 16 0.169540 1 C d 1 - - Vector 15 Occ=0.000000D+00 E= 7.483147D-01 + + Vector 15 Occ=0.000000D+00 E= 7.483146D-01 Symmetry=b2 + MO Center= -3.0D-15, 2.3D-14, -3.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.475573 1 C py 78 -1.064966 3 H s - 84 1.064966 4 H s 79 -0.721363 3 H s - 85 0.721363 4 H s 14 0.421514 1 C d -1 + 11 2.475573 1 C py 78 -1.064967 3 H s + 84 1.064967 4 H s 85 0.721364 4 H s + 79 -0.721364 3 H s 14 0.421517 1 C d -1 5 -0.323186 1 C py 49 -0.308354 2 O py - 43 -0.298919 2 O py 81 0.206313 3 H py - - Vector 16 Occ=0.000000D+00 E= 8.469103D-01 + 43 -0.298919 2 O py 81 0.206314 3 H py + + Vector 16 Occ=0.000000D+00 E= 8.469103D-01 Symmetry=b2 + MO Center= -1.4D-14, 2.0D-14, -7.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.826901 1 C py 85 1.614379 4 H s - 79 -1.614379 3 H s 14 1.205378 1 C d -1 + 11 1.826901 1 C py 79 -1.614379 3 H s + 85 1.614379 4 H s 14 1.205380 1 C d -1 5 -0.541000 1 C py 19 0.389063 1 C d -1 - 87 0.260778 4 H py 81 0.260778 3 H py - 83 -0.259723 4 H s 77 0.259723 3 H s - - Vector 17 Occ=0.000000D+00 E= 8.619448D-01 + 81 0.260778 3 H py 87 0.260778 4 H py + 77 0.259723 3 H s 83 -0.259723 4 H s + + Vector 17 Occ=0.000000D+00 E= 8.619448D-01 Symmetry=a2 + MO Center= 1.6D-14, 6.3D-15, -4.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.417381 2 O d -2 18 0.367038 1 C d -2 - 13 -0.329687 1 C d -2 80 0.165583 3 H px - 86 -0.165583 4 H px - - Vector 18 Occ=0.000000D+00 E= 8.704875D-01 + 13 -0.329686 1 C d -2 86 -0.165583 4 H px + 80 0.165583 3 H px + + Vector 18 Occ=0.000000D+00 E= 8.704874D-01 Symmetry=a1 + MO Center= -1.4D-15, -4.8D-15, -6.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.429782 1 C pz 41 -1.337730 2 O s - 15 -0.573112 1 C d 0 3 0.560798 1 C s + 12 1.429782 1 C pz 41 -1.337729 2 O s + 15 -0.573111 1 C d 0 3 0.560796 1 C s 6 -0.544435 1 C pz 53 -0.503931 2 O d 0 - 50 0.457890 2 O pz 44 -0.383751 2 O pz - 85 0.243263 4 H s 79 0.243263 3 H s - - + 50 0.457889 2 O pz 44 -0.383751 2 O pz + 79 0.243264 3 H s 85 0.243264 4 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.13768570 + + moments of inertia (a.u.) + ------------------ + 50.745843116220 0.000000000000 0.000000000000 + 0.000000000000 44.557058034570 0.000000000000 + 0.000000000000 0.000000000000 6.188785081650 + Mulliken analysis of the total density -------------------------------------- @@ -2262,22 +25780,39 @@ rate(mb/s): 5.14e+01 1.46e+02 3 H 1 0.91 0.60 -0.04 0.32 0.03 4 H 1 0.91 0.60 -0.04 0.32 0.03 - Parallel integral file used 82 records with 0 large values + Multipole analysis of the density wrt the origin + ------------------------------------------------ - NWCHEM GRADIENTS Module + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 16.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -1.203746 0.000000 0.000000 + + 2 2 0 0 -8.525201 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -8.429337 0.000000 6.140734 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -9.186437 0.000000 26.882306 + + + Parallel integral file used 43 records with 0 large values + + NWChem Gradients Module ----------------------- - - + + test case for integral methods - + wavefunction = RHF - - Read molecular orbitals from ./intchk.movecs - - int_init: cando_txs set to always be F - int_init: cando_txs set to always be F + Using symmetry + texas integral default override: limxmem = 4000000 + texas integral default override: limxmem = 4000000 RHF ENERGY GRADIENTS @@ -2288,24 +25823,27 @@ rate(mb/s): 5.14e+01 1.46e+02 2 O 0.000000 0.000000 1.250584 0.000000 0.000000 0.043888 3 H 0.000000 1.752246 -2.085514 0.000000 0.004884 -0.003580 4 H 0.000000 -1.752246 -2.085514 0.000000 -0.004884 -0.003580 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.61 | 2619.08 | + | CPU | 0.01 | 6.12 | ---------------------------------------- - | WALL | 0.63 | 2662.94 | + | WALL | 0.01 | 6.13 | ---------------------------------------- - - - NWCHEM Input Module + + Task times cpu: 8.1s wall: 8.7s + + + NWChem Input Module ------------------- - - - unset: int:cando_txs + + + unset: int:txs:limxmem unset: scf:nopen unset: scf:nclosed unset: scf:nmo + unset: scf:dipole unset: scf:output vectors unset: scf:input vectors unset: scf:converged @@ -2314,13 +25852,414 @@ rate(mb/s): 5.14e+01 1.46e+02 unset: scf:gradient unset: scf:thresh unset: scf:energy + unset: scf:alpha irreps NWChem SCF Module ----------------- - - + + test case for integral methods - - + + + + ao basis = "nsp_sph_ngc" + functions = 88 + atoms = 4 + closed shells = 8 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/intchk.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "nsp_sph_ngc" (spherical) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + C user specified 10 38 3s3p2d1f1g + O user specified 10 38 3s3p2d1f1g + H user specified 4 6 3s1p + + + Symmetry analysis of basis + -------------------------- + + a1 35 + a2 11 + b1 19 + b2 23 + + int_init: cando_txs set to always be F + + Forming initial guess at 48.1s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -103.95493912 + + Non-variational initial energy + ------------------------------ + + Total energy = -104.802934 + 1-e energy = -205.915937 + 2-e energy = 69.207434 + HOMO = -0.363006 + LUMO = -0.057154 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b2 9 b1 10 a1 + 11 b2 12 a1 13 a1 14 b1 15 b2 + 16 a1 17 b2 18 a2 + + + Starting SCF solution at 48.3s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-06 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-08 + ---------------------------------------------- + + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/intchk.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 21 Max. records in file = 20844 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.579D+04 #integrals = 1.826D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -104.4535347425 1.28D+00 5.03D-01 49.2 + 2 -104.5292233375 3.37D-01 1.49D-01 49.2 + 3 -104.5388562074 1.48D-01 4.21D-02 49.3 + 4 -104.5407795199 5.99D-03 1.84D-03 49.4 + 5 -104.5407831016 6.06D-06 1.62D-06 49.5 + 6 -104.5407831016 3.84D-08 1.56D-08 49.7 + + + Final RHF results + ------------------ + + Total SCF energy = -104.540783101633 + One-electron energy = -207.645854907932 + Two-electron energy = 71.199502598979 + Nuclear repulsion energy = 31.905569207321 + + Time for solution = 2.5s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b2 9 b1 10 a1 + 11 b2 12 a1 13 a1 14 b1 15 b2 + 16 b2 17 a2 18 a1 + + Final eigenvalues + ----------------- + + 1 + 1 -17.6547 + 2 -10.4548 + 3 -1.2782 + 4 -0.8192 + 5 -0.7218 + 6 -0.6565 + 7 -0.5762 + 8 -0.4621 + 9 0.1293 + 10 0.2442 + 11 0.3149 + 12 0.4062 + 13 0.6817 + 14 0.7146 + 15 0.7483 + 16 0.8469 + 17 0.8619 + 18 0.8705 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.045478D+01 Symmetry=a1 + MO Center= -9.9D-20, 4.1D-17, -5.1D-01, r^2= 3.4D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.140975 1 C s 2 0.208958 1 C s + + Vector 3 Occ=2.000000D+00 E=-1.278189D+00 Symmetry=a1 + MO Center= -2.4D-16, 3.7D-16, 2.1D-01, r^2= 5.1D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.739103 2 O s 39 -0.354813 2 O s + 15 -0.345047 1 C d 0 20 -0.303279 1 C d 0 + 50 -0.255742 2 O pz 40 -0.207261 2 O s + 6 0.180819 1 C pz 44 -0.161339 2 O pz + + Vector 4 Occ=2.000000D+00 E=-8.192475D-01 Symmetry=a1 + MO Center= 2.0D-16, 1.5D-15, -8.1D-01, r^2= 1.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.485600 1 C s 41 -0.372820 2 O s + 6 -0.282292 1 C pz 83 0.226566 4 H s + 77 0.226566 3 H s 2 0.196968 1 C s + 15 0.183608 1 C d 0 20 0.177215 1 C d 0 + 39 0.169860 2 O s + + Vector 5 Occ=2.000000D+00 E=-7.217605D-01 Symmetry=b2 + MO Center= -1.1D-16, -3.4D-15, -2.3D-01, r^2= 1.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 0.383261 1 C py 43 0.368512 2 O py + 49 0.212639 2 O py 11 0.201479 1 C py + 83 -0.195429 4 H s 77 0.195429 3 H s + + Vector 6 Occ=2.000000D+00 E=-6.564964D-01 Symmetry=a1 + MO Center= 1.1D-15, -3.4D-16, 7.5D-01, r^2= 7.7D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 0.544288 2 O s 44 0.533265 2 O pz + 50 0.278860 2 O pz 6 -0.276189 1 C pz + 39 -0.204998 2 O s + + Vector 7 Occ=2.000000D+00 E=-5.762108D-01 Symmetry=b1 + MO Center= -2.1D-16, -1.3D-16, 2.9D-01, r^2= 8.8D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 42 0.496050 2 O px 48 0.347427 2 O px + 4 0.307937 1 C px 16 0.271675 1 C d 1 + 21 0.227144 1 C d 1 10 0.217541 1 C px + + Vector 8 Occ=2.000000D+00 E=-4.620865D-01 Symmetry=b2 + MO Center= 2.9D-17, -4.7D-15, -3.7D-02, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.525979 2 O py 49 0.428325 2 O py + 14 -0.334323 1 C d -1 19 -0.302519 1 C d -1 + 85 0.232324 4 H s 79 -0.232324 3 H s + 5 -0.209530 1 C py 83 0.203115 4 H s + 77 -0.203115 3 H s + + Vector 9 Occ=0.000000D+00 E= 1.292650D-01 Symmetry=b1 + MO Center= 1.0D-16, 6.1D-31, -3.0D-01, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 0.747073 1 C px 48 -0.538555 2 O px + 4 0.409106 1 C px 42 -0.371250 2 O px + + Vector 10 Occ=0.000000D+00 E= 2.441652D-01 Symmetry=a1 + MO Center= -6.3D-18, 5.4D-15, -1.2D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 2.299559 1 C s 79 -1.574062 3 H s + 85 -1.574062 4 H s 12 -0.906788 1 C pz + 6 -0.198636 1 C pz + + Vector 11 Occ=0.000000D+00 E= 3.148730D-01 Symmetry=b2 + MO Center= 2.2D-31, 1.8D-15, -1.3D+00, r^2= 3.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 79 1.826422 3 H s 85 -1.826422 4 H s + 11 -1.653535 1 C py 5 -0.428940 1 C py + 49 0.375540 2 O py + + Vector 12 Occ=0.000000D+00 E= 4.062282D-01 Symmetry=a1 + MO Center= 4.7D-16, 1.1D-17, -5.1D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 41 2.911443 2 O s 12 -2.400713 1 C pz + 3 -2.236343 1 C s 50 -1.179644 2 O pz + 20 -0.370749 1 C d 0 + + Vector 13 Occ=0.000000D+00 E= 6.816695D-01 Symmetry=a1 + MO Center= 1.6D-14, 3.5D-15, -8.9D-01, r^2= 1.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 0.811474 1 C s 78 -0.643314 3 H s + 84 -0.643314 4 H s 41 -0.407451 2 O s + 50 0.364556 2 O pz 79 0.356834 3 H s + 85 0.356834 4 H s 53 -0.288814 2 O d 0 + 17 -0.224032 1 C d 2 55 0.188584 2 O d 2 + + Vector 14 Occ=0.000000D+00 E= 7.145875D-01 Symmetry=b1 + MO Center= -2.1D-14, 1.9D-15, -4.8D-01, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.317698 1 C px 4 -0.882310 1 C px + 54 -0.616712 2 O d 1 48 -0.382729 2 O px + 16 0.169540 1 C d 1 + + Vector 15 Occ=0.000000D+00 E= 7.483146D-01 Symmetry=b2 + MO Center= 6.4D-28, 8.8D-15, -3.2D-01, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 2.475573 1 C py 78 -1.064967 3 H s + 84 1.064967 4 H s 85 0.721364 4 H s + 79 -0.721364 3 H s 14 0.421517 1 C d -1 + 5 -0.323186 1 C py 49 -0.308354 2 O py + 43 -0.298919 2 O py 87 0.206314 4 H py + + Vector 16 Occ=0.000000D+00 E= 8.469103D-01 Symmetry=b2 + MO Center= -5.0D-15, 1.3D-14, -7.4D-01, r^2= 2.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 1.826901 1 C py 79 -1.614379 3 H s + 85 1.614379 4 H s 14 1.205380 1 C d -1 + 5 -0.541000 1 C py 19 0.389063 1 C d -1 + 81 0.260778 3 H py 87 0.260778 4 H py + 77 0.259723 3 H s 83 -0.259723 4 H s + + Vector 17 Occ=0.000000D+00 E= 8.619448D-01 Symmetry=a2 + MO Center= 3.8D-15, -5.1D-15, -4.0D-01, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 0.417381 2 O d -2 18 0.367038 1 C d -2 + 13 -0.329686 1 C d -2 86 -0.165583 4 H px + 80 0.165583 3 H px + + Vector 18 Occ=0.000000D+00 E= 8.704874D-01 Symmetry=a1 + MO Center= 2.7D-16, -1.7D-14, -6.8D-02, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.429782 1 C pz 41 -1.337729 2 O s + 15 -0.573111 1 C d 0 3 0.560796 1 C s + 6 -0.544435 1 C pz 53 -0.503931 2 O d 0 + 50 0.457889 2 O pz 44 -0.383751 2 O pz + 79 0.243264 3 H s 85 0.243264 4 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.13768570 + + moments of inertia (a.u.) + ------------------ + 50.745843116220 0.000000000000 0.000000000000 + 0.000000000000 44.557058034570 0.000000000000 + 0.000000000000 0.000000000000 6.188785081650 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 5.36 2.25 0.08 0.40 1.72 0.00 0.76 0.93 -0.82 0.02 0.01 + 2 O 8 8.83 1.92 0.32 1.84 2.84 0.00 1.87 0.02 0.02 0.00 -0.01 + 3 H 1 0.91 0.60 -0.04 0.32 0.03 + 4 H 1 0.91 0.60 -0.04 0.32 0.03 + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 16.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -1.203746 0.000000 0.000000 + + 2 2 0 0 -8.525201 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -8.429337 0.000000 6.140734 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -9.186437 0.000000 26.882306 + + + Parallel integral file used 44 records with 0 large values + + NWChem Gradients Module + ----------------------- + + + test case for integral methods + + + wavefunction = RHF + + Using symmetry + int_init: cando_txs set to always be F + intd_init: cando_txs set to always be F + + + RHF ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 C 0.000000 0.000000 -0.972273 0.000000 0.000000 -0.036728 + 2 O 0.000000 0.000000 1.250584 0.000000 0.000000 0.043888 + 3 H 0.000000 1.752246 -2.085514 0.000000 0.004884 -0.003580 + 4 H 0.000000 -1.752246 -2.085514 0.000000 -0.004884 -0.003580 + + ---------------------------------------- + | Time | 1-e(secs) | 2-e(secs) | + ---------------------------------------- + | CPU | 0.01 | 23.92 | + ---------------------------------------- + | WALL | 0.01 | 23.93 | + ---------------------------------------- + + Task times cpu: 26.9s wall: 27.1s + + + NWChem Input Module + ------------------- + + + unset: int:cando_txs + unset: scf:nopen + unset: scf:nclosed + unset: scf:nmo + unset: scf:dipole + unset: scf:output vectors + unset: scf:input vectors + unset: scf:converged + unset: scf:nelec + unset: scf:scftype + unset: scf:gradient + unset: scf:thresh + unset: scf:energy + unset: scf:alpha irreps + NWChem SCF Module + ----------------- + + + test case for integral methods + + ao basis = "nsp_sph_gc" functions = 88 @@ -2330,38 +26269,37 @@ rate(mb/s): 5.14e+01 1.46e+02 charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./intchk.movecs - use symmetry = F - symmetry adapt = F + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/intchk.movecs + use symmetry = T + symmetry adapt = T Summary of "ao basis" -> "nsp_sph_gc" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - C user specified 7 38 2s2p1d1f1g - O user specified 7 38 2s2p1d1f1g - H user specified 3 6 2s1p + C user specified 7 38 3s3p2d1f1g + O user specified 7 38 3s3p2d1f1g + H user specified 3 6 3s1p + Symmetry analysis of basis + -------------------------- + + a1 35 + a2 11 + b1 19 + b2 23 + + + Forming initial guess at 75.1s - Forming initial guess at 8009.2s - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -103.95493912 - Integral file = ./intchk.aoints.0 - Record size in doubles = 32769 No. of integs per rec = 32768 - Max. records in memory = 265 Max. records in file = 2199 - No. of bits per label = 8 No. of bits per value = 32 - - - #quartets = 2.216D+04 #integrals = 2.771D+06 #direct = 0.0% #cached =100.0% - - Non-variational initial energy ------------------------------ @@ -2370,9 +26308,24 @@ rate(mb/s): 5.14e+01 1.46e+02 2-e energy = 69.207433 HOMO = -0.363006 LUMO = -0.057154 - - Starting SCF solution at 8049.7s + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b2 9 b1 10 a1 + 11 b2 12 a1 13 a1 14 b1 15 b2 + 16 a1 17 b2 18 a2 + + + Starting SCF solution at 75.3s @@ -2380,33 +26333,59 @@ rate(mb/s): 5.14e+01 1.46e+02 Quadratically convergent ROHF Convergence threshold : 1.000E-06 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-08 ---------------------------------------------- + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/intchk.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 21 Max. records in file = 20844 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 1.481D+04 #integrals = 1.896D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -104.4535348741 1.28D+00 5.03D-01 7624.2 - 2 -104.5292233785 3.37D-01 1.49D-01 7626.5 - pcg: negative beta = -2.3616099224433D-03 - 3 -104.5388562147 1.48D-01 4.21D-02 7628.8 - 4 -104.5407795284 5.99D-03 1.84D-03 7637.3 - 5 -104.5407831102 6.05D-06 1.62D-06 7649.8 - 6 -104.5407831102 3.84D-08 1.56D-08 7660.1 + 1 -104.4535348614 1.28D+00 5.03D-01 74.5 + 2 -104.5292233685 3.37D-01 1.49D-01 74.5 + 3 -104.5388562050 1.48D-01 4.21D-02 74.6 + 4 -104.5407795188 5.99D-03 1.84D-03 74.7 + 5 -104.5407831005 6.06D-06 1.62D-06 74.8 + 6 -104.5407831005 3.84D-08 1.56D-08 75.0 Final RHF results ------------------ - Total SCF energy = -104.540783110165 - One-electron energy = -207.645854891944 - Two-electron energy = 71.199502574458 + Total SCF energy = -104.540783100536 + One-electron energy = -207.645854904520 + Two-electron energy = 71.199502596664 Nuclear repulsion energy = 31.905569207321 - Time for solution = 38.2s + Time for solution = 1.0s + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b2 9 b1 10 a1 + 11 b2 12 a1 13 a1 14 b1 15 b2 + 16 b2 17 a2 18 a1 + Final eigenvalues ----------------- @@ -2429,24 +26408,24 @@ rate(mb/s): 5.14e+01 1.46e+02 16 0.8469 17 0.8619 18 0.8705 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.045478D+01 + + Vector 2 Occ=2.000000D+00 E=-1.045478D+01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.140975 1 C s 2 0.208958 1 C s - - Vector 3 Occ=2.000000D+00 E=-1.278189D+00 + + Vector 3 Occ=2.000000D+00 E=-1.278189D+00 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.739103 2 O s 39 -0.354813 2 O s 15 -0.345047 1 C d 0 20 -0.303279 1 C d 0 50 -0.255742 2 O pz 40 -0.207261 2 O s 6 0.180819 1 C pz 44 -0.161339 2 O pz - - Vector 4 Occ=2.000000D+00 E=-8.192475D-01 + + Vector 4 Occ=2.000000D+00 E=-8.192475D-01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.485600 1 C s 41 -0.372820 2 O s @@ -2454,115 +26433,125 @@ rate(mb/s): 5.14e+01 1.46e+02 77 0.226566 3 H s 2 0.196968 1 C s 15 0.183608 1 C d 0 20 0.177215 1 C d 0 39 0.169860 2 O s - - Vector 5 Occ=2.000000D+00 E=-7.217605D-01 + + Vector 5 Occ=2.000000D+00 E=-7.217605D-01 Symmetry=b2 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.383261 1 C py 43 0.368512 2 O py 49 0.212639 2 O py 11 0.201479 1 C py 77 0.195429 3 H s 83 -0.195429 4 H s - - Vector 6 Occ=2.000000D+00 E=-6.564965D-01 + + Vector 6 Occ=2.000000D+00 E=-6.564964D-01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.544288 2 O s 44 0.533265 2 O pz 50 0.278860 2 O pz 6 -0.276189 1 C pz 39 -0.204998 2 O s - - Vector 7 Occ=2.000000D+00 E=-5.762108D-01 + + Vector 7 Occ=2.000000D+00 E=-5.762108D-01 Symmetry=b1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.496050 2 O px 48 0.347427 2 O px 4 0.307937 1 C px 16 0.271675 1 C d 1 21 0.227144 1 C d 1 10 0.217541 1 C px - - Vector 8 Occ=2.000000D+00 E=-4.620865D-01 + + Vector 8 Occ=2.000000D+00 E=-4.620865D-01 Symmetry=b2 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.525979 2 O py 49 0.428325 2 O py - 14 -0.334324 1 C d -1 19 -0.302519 1 C d -1 + 14 -0.334323 1 C d -1 19 -0.302519 1 C d -1 79 -0.232324 3 H s 85 0.232324 4 H s 5 -0.209530 1 C py 83 0.203115 4 H s 77 -0.203115 3 H s - - Vector 9 Occ=0.000000D+00 E= 1.292650D-01 + + Vector 9 Occ=0.000000D+00 E= 1.292650D-01 Symmetry=b1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.747073 1 C px 48 -0.538555 2 O px 4 0.409106 1 C px 42 -0.371250 2 O px - - Vector 10 Occ=0.000000D+00 E= 2.441653D-01 + + Vector 10 Occ=0.000000D+00 E= 2.441652D-01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.299558 1 C s 85 -1.574062 4 H s - 79 -1.574062 3 H s 12 -0.906787 1 C pz + 3 2.299559 1 C s 79 -1.574062 3 H s + 85 -1.574062 4 H s 12 -0.906788 1 C pz 6 -0.198636 1 C pz - - Vector 11 Occ=0.000000D+00 E= 3.148730D-01 + + Vector 11 Occ=0.000000D+00 E= 3.148730D-01 Symmetry=b2 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 79 1.826422 3 H s 85 -1.826422 4 H s 11 -1.653535 1 C py 5 -0.428940 1 C py - 49 0.375541 2 O py - - Vector 12 Occ=0.000000D+00 E= 4.062284D-01 + 49 0.375540 2 O py + + Vector 12 Occ=0.000000D+00 E= 4.062282D-01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 2.911442 2 O s 12 -2.400713 1 C pz - 3 -2.236341 1 C s 50 -1.179643 2 O pz - 20 -0.370750 1 C d 0 - - Vector 13 Occ=0.000000D+00 E= 6.816695D-01 + 41 2.911443 2 O s 12 -2.400713 1 C pz + 3 -2.236343 1 C s 50 -1.179644 2 O pz + 20 -0.370749 1 C d 0 + + Vector 13 Occ=0.000000D+00 E= 6.816695D-01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.811474 1 C s 84 -0.643313 4 H s - 78 -0.643313 3 H s 41 -0.407451 2 O s + 3 0.811474 1 C s 78 -0.643314 3 H s + 84 -0.643314 4 H s 41 -0.407451 2 O s 50 0.364556 2 O pz 79 0.356834 3 H s 85 0.356834 4 H s 53 -0.288814 2 O d 0 17 -0.224032 1 C d 2 55 0.188584 2 O d 2 - - Vector 14 Occ=0.000000D+00 E= 7.145875D-01 + + Vector 14 Occ=0.000000D+00 E= 7.145875D-01 Symmetry=b1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.317698 1 C px 4 -0.882310 1 C px 54 -0.616712 2 O d 1 48 -0.382729 2 O px 16 0.169540 1 C d 1 - - Vector 15 Occ=0.000000D+00 E= 7.483147D-01 + + Vector 15 Occ=0.000000D+00 E= 7.483146D-01 Symmetry=b2 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.475573 1 C py 84 1.064967 4 H s - 78 -1.064967 3 H s 85 0.721363 4 H s - 79 -0.721363 3 H s 14 0.421515 1 C d -1 + 11 2.475573 1 C py 78 -1.064967 3 H s + 84 1.064967 4 H s 85 0.721364 4 H s + 79 -0.721364 3 H s 14 0.421517 1 C d -1 5 -0.323186 1 C py 49 -0.308354 2 O py 43 -0.298919 2 O py 87 0.206314 4 H py - - Vector 16 Occ=0.000000D+00 E= 8.469102D-01 + + Vector 16 Occ=0.000000D+00 E= 8.469103D-01 Symmetry=b2 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.826901 1 C py 85 1.614379 4 H s 79 -1.614379 3 H s 14 1.205380 1 C d -1 - 5 -0.541000 1 C py 19 0.389064 1 C d -1 - 87 0.260778 4 H py 81 0.260778 3 H py - 83 -0.259723 4 H s 77 0.259723 3 H s - - Vector 17 Occ=0.000000D+00 E= 8.619448D-01 + 5 -0.541000 1 C py 19 0.389063 1 C d -1 + 81 0.260778 3 H py 87 0.260778 4 H py + 77 0.259723 3 H s 83 -0.259723 4 H s + + Vector 17 Occ=0.000000D+00 E= 8.619448D-01 Symmetry=a2 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.417381 2 O d -2 18 0.367038 1 C d -2 - 13 -0.329687 1 C d -2 86 -0.165583 4 H px + 13 -0.329686 1 C d -2 86 -0.165583 4 H px 80 0.165583 3 H px - - Vector 18 Occ=0.000000D+00 E= 8.704874D-01 + + Vector 18 Occ=0.000000D+00 E= 8.704874D-01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.429782 1 C pz 41 -1.337728 2 O s - 15 -0.573110 1 C d 0 3 0.560795 1 C s - 6 -0.544436 1 C pz 53 -0.503931 2 O d 0 - 50 0.457888 2 O pz 44 -0.383751 2 O pz + 12 1.429782 1 C pz 41 -1.337729 2 O s + 15 -0.573111 1 C d 0 3 0.560796 1 C s + 6 -0.544435 1 C pz 53 -0.503931 2 O d 0 + 50 0.457889 2 O pz 44 -0.383751 2 O pz 79 0.243264 3 H s 85 0.243264 4 H s - - + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.13768570 + + moments of inertia (a.u.) + ------------------ + 50.745843116220 0.000000000000 0.000000000000 + 0.000000000000 44.557058034570 0.000000000000 + 0.000000000000 0.000000000000 6.188785081650 + Mulliken analysis of the total density -------------------------------------- @@ -2573,14 +26562,16 @@ rate(mb/s): 5.14e+01 1.46e+02 3 H 1 0.91 0.56 0.32 0.03 4 H 1 0.91 0.56 0.32 0.03 - Parallel integral file used 85 records with 0 large values + Parallel integral file used 46 records with 0 large values - - - NWCHEM Input Module + + Task times cpu: 1.3s wall: 1.3s + + + NWChem Input Module ------------------- - - + + unset: scf:nopen unset: scf:nclosed unset: scf:nmo @@ -2591,13 +26582,14 @@ rate(mb/s): 5.14e+01 1.46e+02 unset: scf:scftype unset: scf:thresh unset: scf:energy + unset: scf:alpha irreps NWChem SCF Module ----------------- - - + + test case for integral methods - - + + ao basis = "sp_cart_ngc" functions = 110 @@ -2607,9 +26599,9 @@ rate(mb/s): 5.14e+01 1.46e+02 charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./intchk.movecs - use symmetry = F - symmetry adapt = F + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/intchk.movecs + use symmetry = T + symmetry adapt = T Summary of "ao basis" -> "sp_cart_ngc" (cartesian) @@ -2621,35 +26613,49 @@ rate(mb/s): 5.14e+01 1.46e+02 H user specified 4 6 3s1p + Symmetry analysis of basis + -------------------------- + + a1 47 + a2 13 + b1 23 + b2 27 + + + Forming initial guess at 76.5s - Forming initial guess at 8092.6s - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -103.95493912 - Integral file = ./intchk.aoints.0 - Record size in doubles = 32769 No. of integs per rec = 32768 - Max. records in memory = 0 Max. records in file = 2199 - No. of bits per label = 8 No. of bits per value = 32 - - - #quartets = 3.213D+04 #integrals = 7.091D+06 #direct = 0.0% #cached =100.0% - - Non-variational initial energy ------------------------------ Total energy = -104.802934 1-e energy = -205.915937 - 2-e energy = 69.207433 + 2-e energy = 69.207434 HOMO = -0.363412 LUMO = -0.059300 - - Starting SCF solution at 8154.6s + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b2 9 b1 10 a1 + 11 b2 12 a1 13 a1 14 b1 15 a2 + 16 b2 17 a1 18 a1 + + + Starting SCF solution at 76.7s @@ -2657,32 +26663,59 @@ rate(mb/s): 5.14e+01 1.46e+02 Quadratically convergent ROHF Convergence threshold : 1.000E-06 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-08 ---------------------------------------------- + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/intchk.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 49 Max. records in file = 20844 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.059D+04 #integrals = 5.291D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 3 moved= 3 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -104.5753023490 1.32D+00 5.19D-01 7730.3 - 2 -104.6550102915 3.53D-01 1.50D-01 7736.8 - 3 -104.6653797043 1.58D-01 4.05D-02 7743.2 - 4 -104.6675039060 6.45D-03 1.57D-03 7767.6 - 5 -104.6675080684 7.46D-06 1.91D-06 7803.8 - 6 -104.6675080684 6.52D-08 3.25D-08 7833.9 + 1 -104.5753024934 1.32D+00 5.19D-01 76.1 + 2 -104.6550109442 3.53D-01 1.50D-01 76.2 + 3 -104.6653803710 1.58D-01 4.05D-02 76.2 + 4 -104.6675045628 6.45D-03 1.57D-03 76.5 + 5 -104.6675087252 8.43D-06 2.09D-06 76.9 + 6 -104.6675087252 6.79D-08 3.23D-08 77.2 Final RHF results ------------------ - Total SCF energy = -104.667508068357 - One-electron energy = -207.989526315477 - Two-electron energy = 71.416449039799 + Total SCF energy = -104.667508725157 + One-electron energy = -207.989529122152 + Two-electron energy = 71.416451189674 Nuclear repulsion energy = 31.905569207321 - Time for solution = 110.0s + Time for solution = 1.9s + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b2 9 b1 10 a1 + 11 b2 12 a1 13 a1 14 b1 15 a2 + 16 b2 17 a1 18 b2 + Final eigenvalues ----------------- @@ -2705,160 +26738,170 @@ rate(mb/s): 5.14e+01 1.46e+02 16 0.6884 17 0.7622 18 0.7789 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.041622D+01 + + Vector 2 Occ=2.000000D+00 E=-1.041622D+01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 1.006625 1 C ls 18 -0.934488 1 C dzz - 13 -0.862419 1 C dxx 16 -0.854465 1 C dyy - 24 -0.638046 1 C dzz 22 -0.578720 1 C dyy - 19 -0.573576 1 C dxx 47 -0.271360 1 C gyyzz - 40 -0.270688 1 C gxxzz 38 -0.263488 1 C gxxyy - - Vector 3 Occ=2.000000D+00 E=-1.297011D+00 + 1 1.006621 1 C ls 18 -0.934514 1 C dzz + 13 -0.862431 1 C dxx 16 -0.854477 1 C dyy + 24 -0.638070 1 C dzz 22 -0.578729 1 C dyy + 19 -0.573585 1 C dxx 47 -0.271363 1 C gyyzz + 40 -0.270690 1 C gxxzz 38 -0.263491 1 C gxxyy + + Vector 3 Occ=2.000000D+00 E=-1.297011D+00 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 2.053739 2 O ls 65 -0.592506 2 O dyy - 62 -0.588450 2 O dxx 54 0.468745 2 O ls - 67 -0.352112 2 O dzz 13 0.339156 1 C dxx - 16 0.333330 1 C dyy 9 0.231779 1 C ls - 4 0.215083 1 C lz 87 0.212605 2 O gxxyy - - Vector 4 Occ=2.000000D+00 E=-8.226149D-01 + 58 2.053759 2 O ls 65 -0.592506 2 O dyy + 62 -0.588447 2 O dxx 54 0.468751 2 O ls + 67 -0.352116 2 O dzz 13 0.339169 1 C dxx + 16 0.333345 1 C dyy 9 0.231773 1 C ls + 4 0.215084 1 C lz 87 0.212604 2 O gxxyy + + Vector 4 Occ=2.000000D+00 E=-8.226149D-01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 0.995329 2 O ls 9 -0.549077 1 C ls - 18 -0.348330 1 C dzz 13 -0.298604 1 C dxx - 40 -0.279703 1 C gxxzz 4 0.261834 1 C lz - 67 -0.259960 2 O dzz 62 -0.242483 2 O dxx - 5 -0.219871 1 C ls 105 -0.219470 4 H s - - Vector 5 Occ=2.000000D+00 E=-7.159353D-01 + 58 0.995336 2 O ls 9 -0.549072 1 C ls + 18 -0.348371 1 C dzz 13 -0.298610 1 C dxx + 40 -0.279699 1 C gxxzz 4 0.261836 1 C lz + 67 -0.259966 2 O dzz 62 -0.242483 2 O dxx + 5 -0.219875 1 C ls 99 -0.219469 3 H s + + Vector 5 Occ=2.000000D+00 E=-7.159352D-01 Symmetry=b2 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.389751 1 C ly 52 0.360623 2 O ly - 23 -0.266447 1 C dyz 60 0.238797 2 O ly + 23 -0.266444 1 C dyz 60 0.238796 2 O ly 66 -0.222375 2 O dyz 105 -0.191619 4 H s 99 0.191619 3 H s 11 0.172920 1 C ly - - Vector 6 Occ=2.000000D+00 E=-6.573221D-01 + + Vector 6 Occ=2.000000D+00 E=-6.573220D-01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 58 1.141558 2 O ls 67 -0.512907 2 O dzz - 53 0.511243 2 O lz 61 0.428825 2 O lz - 4 -0.302006 1 C lz 24 0.269049 1 C dzz - 54 0.254912 2 O ls 62 -0.195949 2 O dxx - 65 -0.194997 2 O dyy 16 -0.192810 1 C dyy - - Vector 7 Occ=2.000000D+00 E=-5.683497D-01 + 58 1.141565 2 O ls 67 -0.512900 2 O dzz + 53 0.511244 2 O lz 61 0.428819 2 O lz + 4 -0.302005 1 C lz 24 0.269029 1 C dzz + 54 0.254913 2 O ls 62 -0.195946 2 O dxx + 65 -0.194995 2 O dyy 16 -0.192812 1 C dyy + + Vector 7 Occ=2.000000D+00 E=-5.683496D-01 Symmetry=b1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 51 0.491740 2 O lx 15 -0.426445 1 C dxz + 51 0.491740 2 O lx 15 -0.426449 1 C dxz 59 0.351953 2 O lx 2 0.322945 1 C lx - 21 -0.269941 1 C dxz 10 0.224002 1 C lx - - Vector 8 Occ=2.000000D+00 E=-4.554793D-01 + 21 -0.269943 1 C dxz 10 0.224002 1 C lx + + Vector 8 Occ=2.000000D+00 E=-4.554793D-01 Symmetry=b2 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.569689 1 C dyz 52 -0.528056 2 O ly - 60 -0.402621 2 O ly 107 -0.228670 4 H s - 101 0.228670 3 H s 46 0.217631 1 C gyyyz - 105 -0.207384 4 H s 99 0.207384 3 H s - 3 0.205253 1 C ly 48 0.204836 1 C gyzzz - - Vector 9 Occ=0.000000D+00 E= 1.319891D-01 + 17 0.569702 1 C dyz 52 -0.528056 2 O ly + 60 -0.402620 2 O ly 101 0.228670 3 H s + 107 -0.228670 4 H s 46 0.217634 1 C gyyyz + 99 0.207385 3 H s 105 -0.207385 4 H s + 3 0.205253 1 C ly 48 0.204837 1 C gyzzz + + Vector 9 Occ=0.000000D+00 E= 1.319891D-01 Symmetry=b1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.754560 1 C lx 59 -0.536428 2 O lx - 2 0.419186 1 C lx 51 -0.373736 2 O lx - 15 0.337880 1 C dxz 37 0.264752 1 C gxxxz - 44 0.247467 1 C gxzzz 42 0.237271 1 C gxyyz - - Vector 10 Occ=0.000000D+00 E= 2.433709D-01 + 10 0.754561 1 C lx 59 -0.536430 2 O lx + 2 0.419185 1 C lx 51 -0.373736 2 O lx + 15 0.337891 1 C dxz 37 0.264748 1 C gxxxz + 44 0.247462 1 C gxzzz 42 0.237268 1 C gxyyz + + Vector 10 Occ=0.000000D+00 E= 2.433714D-01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.997308 1 C ls 107 -1.614528 4 H s - 101 -1.614528 3 H s 12 -1.088505 1 C lz - 22 0.839634 1 C dyy 45 -0.457581 1 C gyyyy - 38 -0.437387 1 C gxxyy 47 -0.424204 1 C gyyzz - 58 0.300858 2 O ls 62 0.254575 2 O dxx - - Vector 11 Occ=0.000000D+00 E= 3.131227D-01 + 9 1.997249 1 C ls 101 -1.614526 3 H s + 107 -1.614526 4 H s 12 -1.088541 1 C lz + 22 0.839671 1 C dyy 45 -0.457597 1 C gyyyy + 38 -0.437416 1 C gxxyy 47 -0.424212 1 C gyyzz + 58 0.300923 2 O ls 62 0.254570 2 O dxx + + Vector 11 Occ=0.000000D+00 E= 3.131233D-01 Symmetry=b2 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 1.879832 3 H s 107 -1.879832 4 H s - 11 -1.645551 1 C ly 23 1.494782 1 C dyz - 39 -0.881722 1 C gxxyz 48 -0.804458 1 C gyzzz - 46 -0.800924 1 C gyyyz 66 0.425714 2 O dyz - 3 -0.416013 1 C ly 60 0.266801 2 O ly - - Vector 12 Occ=0.000000D+00 E= 3.527216D-01 + 101 1.879829 3 H s 107 -1.879829 4 H s + 11 -1.645552 1 C ly 23 1.494717 1 C dyz + 39 -0.881686 1 C gxxyz 48 -0.804425 1 C gyzzz + 46 -0.800894 1 C gyyyz 66 0.425691 2 O dyz + 3 -0.416014 1 C ly 60 0.266808 2 O ly + + Vector 12 Occ=0.000000D+00 E= 3.527198D-01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 4.871833 1 C ls 58 -4.604927 2 O ls - 12 3.701937 1 C lz 61 2.610168 2 O lz - 24 2.347882 1 C dzz 67 -2.277200 2 O dzz - 22 -1.799512 1 C dyy 62 -1.291381 2 O dxx - 38 1.276567 1 C gxxyy 65 -1.119392 2 O dyy - - Vector 13 Occ=0.000000D+00 E= 5.706153D-01 + 9 4.871863 1 C ls 58 -4.605021 2 O ls + 12 3.701977 1 C lz 61 2.610188 2 O lz + 24 2.348057 1 C dzz 67 -2.277201 2 O dzz + 22 -1.799551 1 C dyy 62 -1.291399 2 O dxx + 38 1.276586 1 C gxxyy 65 -1.119404 2 O dyy + + Vector 13 Occ=0.000000D+00 E= 5.706160D-01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 2.024568 1 C dyy 19 -1.797664 1 C dxx - 62 -1.511119 2 O dxx 40 1.402867 1 C gxxzz - 47 -1.332274 1 C gyyzz 45 -1.252011 1 C gyyyy - 35 1.233775 1 C gxxxx 9 -0.930475 1 C ls - 67 0.693592 2 O dzz 84 0.657346 2 O gxxxx - - Vector 14 Occ=0.000000D+00 E= 6.404949D-01 + 22 2.024537 1 C dyy 19 -1.797667 1 C dxx + 62 -1.511122 2 O dxx 40 1.402861 1 C gxxzz + 47 -1.332254 1 C gyyzz 45 -1.251991 1 C gyyyy + 35 1.233777 1 C gxxxx 9 -0.930465 1 C ls + 67 0.693569 2 O dzz 84 0.657346 2 O gxxxx + + Vector 14 Occ=0.000000D+00 E= 6.404924D-01 Symmetry=b1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 64 7.614432 2 O dxz 21 3.473197 1 C dxz - 93 -3.326882 2 O gxzzz 91 -2.975203 2 O gxyyz - 86 -2.910882 2 O gxxxz 70 -2.654735 2 O dxz - 10 1.615505 1 C lx 15 1.308630 1 C dxz - 44 -1.207540 1 C gxzzz 42 -1.195891 1 C gxyyz - - Vector 15 Occ=0.000000D+00 E= 6.650484D-01 + 64 7.614624 2 O dxz 21 3.473275 1 C dxz + 93 -3.326975 2 O gxzzz 91 -2.975299 2 O gxyyz + 86 -2.910968 2 O gxxxz 70 -2.654806 2 O dxz + 10 1.615512 1 C lx 15 1.308666 1 C dxz + 44 -1.207572 1 C gxzzz 42 -1.195921 1 C gxyyz + + Vector 15 Occ=0.000000D+00 E= 6.650471D-01 Symmetry=a2 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 4.736669 1 C dxy 63 3.243237 2 O dxy - 41 -3.075331 1 C gxyyy 43 -3.049444 1 C gxyzz - 36 -3.040199 1 C gxxxy 90 -1.461207 2 O gxyyy - 85 -1.459571 2 O gxxxy 92 -1.341154 2 O gxyzz - 69 -1.056025 2 O dxy 14 -0.539847 1 C dxy - - Vector 16 Occ=0.000000D+00 E= 6.883794D-01 + 20 4.736689 1 C dxy 63 3.243229 2 O dxy + 41 -3.075352 1 C gxyyy 43 -3.049466 1 C gxyzz + 36 -3.040221 1 C gxxxy 90 -1.461206 2 O gxyyy + 85 -1.459570 2 O gxxxy 92 -1.341154 2 O gxyzz + 69 -1.056021 2 O dxy 14 -0.539858 1 C dxy + + Vector 16 Occ=0.000000D+00 E= 6.883777D-01 Symmetry=b2 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 6.502627 1 C dyz 66 5.591058 2 O dyz - 46 -3.317202 1 C gyyyz 48 -3.087531 1 C gyzzz - 39 -2.732329 1 C gxxyz 11 2.617332 1 C ly - 97 -2.436317 2 O gyzzz 95 -2.171494 2 O gyyyz - 72 -2.077912 2 O dyz 88 -1.983149 2 O gxxyz - - Vector 17 Occ=0.000000D+00 E= 7.621734D-01 + 23 6.502594 1 C dyz 66 5.591356 2 O dyz + 46 -3.317169 1 C gyyyz 48 -3.087501 1 C gyzzz + 39 -2.732293 1 C gxxyz 11 2.617392 1 C ly + 97 -2.436452 2 O gyzzz 95 -2.171626 2 O gyyyz + 72 -2.078015 2 O dyz 88 -1.983287 2 O gxxyz + + Vector 17 Occ=0.000000D+00 E= 7.621717D-01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 3.609941 1 C dzz 58 -2.624549 2 O ls - 9 2.574552 1 C ls 38 2.333904 1 C gxxyy - 19 -2.299553 1 C dxx 49 -2.081031 1 C gzzzz - 65 1.951821 2 O dyy 12 1.757369 1 C lz - 22 -1.720791 1 C dyy 67 -1.584182 2 O dzz - - Vector 18 Occ=0.000000D+00 E= 7.789314D-01 + 24 3.610389 1 C dzz 58 -2.624710 2 O ls + 9 2.574471 1 C ls 38 2.333991 1 C gxxyy + 19 -2.299604 1 C dxx 49 -2.081128 1 C gzzzz + 65 1.951879 2 O dyy 12 1.757410 1 C lz + 22 -1.720893 1 C dyy 67 -1.583761 2 O dzz + + Vector 18 Occ=0.000000D+00 E= 7.789299D-01 Symmetry=b2 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 66 5.538630 2 O dyz 95 -2.452496 2 O gyyyz - 97 -2.449000 2 O gyzzz 17 2.302246 1 C dyz - 88 -2.269568 2 O gxxyz 11 2.075587 1 C ly - 72 -1.902291 2 O dyz 39 1.744214 1 C gxxyz - 107 1.599844 4 H s 101 -1.599844 3 H s - - + 66 5.538767 2 O dyz 95 -2.452552 2 O gyyyz + 97 -2.449071 2 O gyzzz 17 2.302307 1 C dyz + 88 -2.269639 2 O gxxyz 11 2.075528 1 C ly + 72 -1.902343 2 O dyz 39 1.744185 1 C gxxyz + 101 -1.599824 3 H s 107 1.599824 4 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.13768570 + + moments of inertia (a.u.) + ------------------ + 50.745843116220 0.000000000000 0.000000000000 + 0.000000000000 44.557058034570 0.000000000000 + 0.000000000000 0.000000000000 6.188785081650 + Mulliken analysis of the total density -------------------------------------- @@ -2869,26 +26912,16 @@ rate(mb/s): 5.14e+01 1.46e+02 3 H 1 0.91 0.60 -0.03 0.31 0.03 4 H 1 0.91 0.60 -0.03 0.31 0.03 ------------------------------------------------------------- -EAF file 0: "./intchk.aoints.0" size=56886984 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 217 18 0 3888 3888 - data(b): 5.69e+07 4.72e+06 0.00e+00 3.89e+03 - time(s): 1.14e+00 3.19e-02 2.23e-02 -rate(mb/s): 4.98e+01 1.48e+02 ------------------------------------------------------------- + Parallel integral file used 124 records with 0 large values - Parallel integral file used 217 records with 0 large values + Task times cpu: 2.2s wall: 2.4s - - - NWCHEM Input Module + + NWChem Input Module ------------------- - - + + unset: scf:nopen unset: scf:nclosed unset: scf:nmo @@ -2899,13 +26932,14 @@ rate(mb/s): 4.98e+01 1.48e+02 unset: scf:scftype unset: scf:thresh unset: scf:energy + unset: scf:alpha irreps NWChem SCF Module ----------------- - - + + test case for integral methods - - + + ao basis = "sp_sph_ngc" functions = 88 @@ -2915,9 +26949,9 @@ rate(mb/s): 4.98e+01 1.48e+02 charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./intchk.movecs - use symmetry = F - symmetry adapt = F + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/intchk.movecs + use symmetry = T + symmetry adapt = T Summary of "ao basis" -> "sp_sph_ngc" (spherical) @@ -2929,35 +26963,49 @@ rate(mb/s): 4.98e+01 1.48e+02 H user specified 4 6 3s1p + Symmetry analysis of basis + -------------------------- + + a1 35 + a2 11 + b1 19 + b2 23 + + + Forming initial guess at 78.9s - Forming initial guess at 8408.3s - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -103.95493912 - Integral file = ./intchk.aoints.0 - Record size in doubles = 32769 No. of integs per rec = 32768 - Max. records in memory = 265 Max. records in file = 2199 - No. of bits per label = 8 No. of bits per value = 32 - - - #quartets = 3.213D+04 #integrals = 2.701D+06 #direct = 0.0% #cached =100.0% - - Non-variational initial energy ------------------------------ Total energy = -104.802934 1-e energy = -205.915937 - 2-e energy = 69.207433 + 2-e energy = 69.207434 HOMO = -0.363006 LUMO = -0.057154 - - Starting SCF solution at 8465.0s + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b2 9 b1 10 a1 + 11 b2 12 a1 13 a1 14 b1 15 b2 + 16 a1 17 b2 18 a2 + + + Starting SCF solution at 79.1s @@ -2965,32 +27013,58 @@ rate(mb/s): 4.98e+01 1.48e+02 Quadratically convergent ROHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/intchk.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 21 Max. records in file = 20844 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 2.059D+04 #integrals = 1.841D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -104.4535348594 1.28D+00 5.03D-01 7895.6 - 2 -104.5292233627 3.37D-01 1.49D-01 7897.8 - pcg: negative beta = -2.3615952187621D-03 - 3 -104.5388561999 1.48D-01 4.21D-02 7900.0 - 4 -104.5407795141 5.99D-03 1.84D-03 7908.3 - 5 -104.5407830958 6.05D-06 1.62D-06 7920.4 + 1 -104.4535346846 1.28D+00 5.03D-01 78.4 + 2 -104.5292233429 3.37D-01 1.49D-01 78.4 + 3 -104.5388562036 1.48D-01 4.21D-02 78.4 + 4 -104.5407795157 5.99D-03 1.84D-03 78.6 + 5 -104.5407830974 6.05D-06 1.62D-06 78.7 Final RHF results ------------------ - Total SCF energy = -104.540783095787 - One-electron energy = -207.645852846860 - Two-electron energy = 71.199500543752 + Total SCF energy = -104.540783097384 + One-electron energy = -207.645852972927 + Two-electron energy = 71.199500668222 Nuclear repulsion energy = 31.905569207321 - Time for solution = 27.0s + Time for solution = 1.2s + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b2 9 b1 10 a1 + 11 b2 12 a1 13 a1 14 b1 15 b2 + 16 b2 17 a2 18 a1 + Final eigenvalues ----------------- @@ -3013,24 +27087,24 @@ rate(mb/s): 4.98e+01 1.48e+02 16 0.8469 17 0.8619 18 0.8705 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.045478D+01 + + Vector 2 Occ=2.000000D+00 E=-1.045478D+01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.140975 1 C ls 5 0.208958 1 C ls - - Vector 3 Occ=2.000000D+00 E=-1.278189D+00 + + Vector 3 Occ=2.000000D+00 E=-1.278189D+00 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.739103 2 O ls 39 -0.354813 2 O ls 15 -0.345048 1 C d 0 20 -0.303280 1 C d 0 50 -0.255743 2 O lz 43 -0.207261 2 O ls 4 0.180819 1 C lz 42 -0.161339 2 O lz - - Vector 4 Occ=2.000000D+00 E=-8.192476D-01 + + Vector 4 Occ=2.000000D+00 E=-8.192476D-01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.485600 1 C ls 47 -0.372820 2 O ls @@ -3038,115 +27112,125 @@ rate(mb/s): 4.98e+01 1.48e+02 77 0.226566 3 H s 5 0.196968 1 C ls 15 0.183608 1 C d 0 20 0.177214 1 C d 0 39 0.169860 2 O ls - - Vector 5 Occ=2.000000D+00 E=-7.217605D-01 + + Vector 5 Occ=2.000000D+00 E=-7.217605D-01 Symmetry=b2 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.383261 1 C ly 41 0.368512 2 O ly 49 0.212639 2 O ly 11 0.201479 1 C ly - 77 0.195429 3 H s 83 -0.195429 4 H s - - Vector 6 Occ=2.000000D+00 E=-6.564965D-01 + 83 -0.195429 4 H s 77 0.195429 3 H s + + Vector 6 Occ=2.000000D+00 E=-6.564965D-01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 47 0.544288 2 O ls 42 0.533264 2 O lz - 50 0.278860 2 O lz 4 -0.276189 1 C lz + 50 0.278860 2 O lz 4 -0.276190 1 C lz 39 -0.204998 2 O ls - - Vector 7 Occ=2.000000D+00 E=-5.762110D-01 + + Vector 7 Occ=2.000000D+00 E=-5.762110D-01 Symmetry=b1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 40 0.496050 2 O lx 48 0.347427 2 O lx 2 0.307937 1 C lx 16 0.271676 1 C d 1 21 0.227144 1 C d 1 10 0.217540 1 C lx - - Vector 8 Occ=2.000000D+00 E=-4.620865D-01 + + Vector 8 Occ=2.000000D+00 E=-4.620865D-01 Symmetry=b2 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.525979 2 O ly 49 0.428325 2 O ly - 14 -0.334325 1 C d -1 19 -0.302520 1 C d -1 - 85 0.232324 4 H s 79 -0.232324 3 H s - 3 -0.209529 1 C ly 83 0.203115 4 H s - 77 -0.203115 3 H s - - Vector 9 Occ=0.000000D+00 E= 1.292649D-01 + 14 -0.334324 1 C d -1 19 -0.302520 1 C d -1 + 79 -0.232324 3 H s 85 0.232324 4 H s + 3 -0.209529 1 C ly 77 -0.203115 3 H s + 83 0.203115 4 H s + + Vector 9 Occ=0.000000D+00 E= 1.292649D-01 Symmetry=b1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.747073 1 C lx 48 -0.538554 2 O lx 2 0.409106 1 C lx 40 -0.371249 2 O lx - - Vector 10 Occ=0.000000D+00 E= 2.441652D-01 + + Vector 10 Occ=0.000000D+00 E= 2.441651D-01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 2.299557 1 C ls 79 -1.574062 3 H s - 85 -1.574062 4 H s 12 -0.906787 1 C lz + 9 2.299558 1 C ls 79 -1.574062 3 H s + 85 -1.574062 4 H s 12 -0.906788 1 C lz 4 -0.198636 1 C lz - - Vector 11 Occ=0.000000D+00 E= 3.148730D-01 + + Vector 11 Occ=0.000000D+00 E= 3.148731D-01 Symmetry=b2 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.826422 4 H s 79 -1.826422 3 H s 11 1.653535 1 C ly 3 0.428940 1 C ly 49 -0.375541 2 O ly - - Vector 12 Occ=0.000000D+00 E= 4.062283D-01 + + Vector 12 Occ=0.000000D+00 E= 4.062282D-01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 2.911441 2 O ls 12 -2.400713 1 C lz - 9 -2.236340 1 C ls 50 -1.179643 2 O lz - 20 -0.370750 1 C d 0 - - Vector 13 Occ=0.000000D+00 E= 6.816695D-01 + 47 2.911443 2 O ls 12 -2.400713 1 C lz + 9 -2.236343 1 C ls 50 -1.179644 2 O lz + 20 -0.370749 1 C d 0 + + Vector 13 Occ=0.000000D+00 E= 6.816695D-01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.811473 1 C ls 84 -0.643313 4 H s - 78 -0.643313 3 H s 47 -0.407451 2 O ls - 50 0.364555 2 O lz 85 0.356835 4 H s - 79 0.356835 3 H s 53 -0.288814 2 O d 0 + 9 0.811474 1 C ls 78 -0.643313 3 H s + 84 -0.643313 4 H s 47 -0.407451 2 O ls + 50 0.364556 2 O lz 79 0.356834 3 H s + 85 0.356834 4 H s 53 -0.288814 2 O d 0 17 -0.224032 1 C d 2 55 0.188584 2 O d 2 - - Vector 14 Occ=0.000000D+00 E= 7.145874D-01 + + Vector 14 Occ=0.000000D+00 E= 7.145873D-01 Symmetry=b1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.317698 1 C lx 2 -0.882310 1 C lx 54 -0.616712 2 O d 1 48 -0.382729 2 O lx 16 0.169540 1 C d 1 - - Vector 15 Occ=0.000000D+00 E= 7.483147D-01 + + Vector 15 Occ=0.000000D+00 E= 7.483146D-01 Symmetry=b2 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.475572 1 C ly 78 -1.064966 3 H s - 84 1.064966 4 H s 79 -0.721363 3 H s - 85 0.721363 4 H s 14 0.421514 1 C d -1 + 11 2.475573 1 C ly 78 -1.064967 3 H s + 84 1.064967 4 H s 85 0.721363 4 H s + 79 -0.721363 3 H s 14 0.421516 1 C d -1 3 -0.323186 1 C ly 49 -0.308354 2 O ly - 41 -0.298919 2 O ly 81 0.206313 3 H py - - Vector 16 Occ=0.000000D+00 E= 8.469102D-01 + 41 -0.298919 2 O ly 87 0.206314 4 H py + + Vector 16 Occ=0.000000D+00 E= 8.469102D-01 Symmetry=b2 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.826902 1 C ly 79 -1.614379 3 H s - 85 1.614379 4 H s 14 1.205379 1 C d -1 + 11 1.826901 1 C ly 79 -1.614379 3 H s + 85 1.614379 4 H s 14 1.205380 1 C d -1 3 -0.541000 1 C ly 19 0.389063 1 C d -1 81 0.260778 3 H py 87 0.260778 4 H py 77 0.259723 3 H s 83 -0.259723 4 H s - - Vector 17 Occ=0.000000D+00 E= 8.619447D-01 + + Vector 17 Occ=0.000000D+00 E= 8.619447D-01 Symmetry=a2 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.417381 2 O d -2 18 0.367038 1 C d -2 - 13 -0.329687 1 C d -2 86 -0.165583 4 H px + 13 -0.329686 1 C d -2 86 -0.165583 4 H px 80 0.165583 3 H px - - Vector 18 Occ=0.000000D+00 E= 8.704874D-01 + + Vector 18 Occ=0.000000D+00 E= 8.704873D-01 Symmetry=a1 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.429782 1 C lz 47 -1.337729 2 O ls - 15 -0.573112 1 C d 0 9 0.560798 1 C ls - 4 -0.544435 1 C lz 53 -0.503931 2 O d 0 - 50 0.457889 2 O lz 42 -0.383751 2 O lz - 85 0.243264 4 H s 79 0.243264 3 H s - - + 12 1.429782 1 C lz 47 -1.337728 2 O ls + 15 -0.573111 1 C d 0 9 0.560795 1 C ls + 4 -0.544435 1 C lz 53 -0.503930 2 O d 0 + 50 0.457888 2 O lz 42 -0.383751 2 O lz + 79 0.243265 3 H s 85 0.243265 4 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.13768570 + + moments of inertia (a.u.) + ------------------ + 50.745843116220 0.000000000000 0.000000000000 + 0.000000000000 44.557058034570 0.000000000000 + 0.000000000000 0.000000000000 6.188785081650 + Mulliken analysis of the total density -------------------------------------- @@ -3157,30 +27241,25 @@ rate(mb/s): 4.98e+01 1.48e+02 3 H 1 0.91 0.60 -0.04 0.32 0.03 4 H 1 0.91 0.60 -0.04 0.32 0.03 - Parallel integral file used 83 records with 0 large values + Parallel integral file used 44 records with 0 large values - - - NWCHEM Input Module - ------------------- - - - Summary of allocated global arrays - ---------------------------------- + Task times cpu: 1.5s wall: 1.6s + Summary of allocated global arrays +----------------------------------- + No active global arrays + - No active global arrays - GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 2512 2512 5.56e+05 1.14e+04 5.46e+04 4 0 0 -bytes total: 2.45e+08 7.90e+07 8.05e+07 2.56e+02 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 1027872 bytes - +calls: 3422 3422 1.61e+05 1.27e+04 2.81e+04 0 0 1403 +number of processes/call 1.16e+00 1.42e+00 1.06e+00 0.00e+00 0.00e+00 +bytes total: 1.90e+08 6.34e+07 3.70e+07 0.00e+00 0.00e+00 1.12e+04 +bytes remote: 6.36e+07 9.20e+06 8.72e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 642528 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -3189,31 +27268,47 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 15 28 + maximum number of blocks 19 29 current total bytes 0 0 - maximum total bytes 69487740 55281500 - maximum total K-bytes 69488 55282 - maximum total M-bytes 70 56 + maximum total bytes 25717080 56070280 + maximum total K-bytes 25718 56071 + maximum total M-bytes 26 57 + + + NWChem Input Module + ------------------- + + CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 2.1" (1997), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - - Total times cpu: 7920.8s wall: 8492.9s - Note: Nonstandard floating-point mode enabled - See the Numerical Computation Guide, ieee_sun(3M) - -real 2:21:32.1 -user 2:11:08.6 -sys 55.2 + Total times cpu: 78.7s wall: 80.4s diff --git a/QA/tests/na_k/nak.nw b/QA/tests/na_k/nak.nw index 9abd449611..35679ee1f4 100644 --- a/QA/tests/na_k/nak.nw +++ b/QA/tests/na_k/nak.nw @@ -1,3 +1,4 @@ +echo memory noverify heap 1 mb stack 128 mb global 24 mb start nak diff --git a/QA/tests/na_k/nak_md.nw b/QA/tests/na_k/nak_md.nw index 5e72e225c1..5dfabb5802 100644 --- a/QA/tests/na_k/nak_md.nw +++ b/QA/tests/na_k/nak_md.nw @@ -1,3 +1,4 @@ +echo memory noverify heap 1 mb stack 128 mb global 24 mb start nak diff --git a/QA/tests/na_k/nak_ti.nw b/QA/tests/na_k/nak_ti.nw index 64c4af5086..83a4dc22dc 100644 --- a/QA/tests/na_k/nak_ti.nw +++ b/QA/tests/na_k/nak_ti.nw @@ -1,3 +1,4 @@ +echo memory noverify heap 1 mb stack 32 mb global 8 mb start nak_ti diff --git a/QA/tests/oh2/oh2.out b/QA/tests/oh2/oh2.out index e2ee1e2873..5f63cdd6a7 100644 --- a/QA/tests/oh2/oh2.out +++ b/QA/tests/oh2/oh2.out @@ -1,7 +1,5 @@ argument 1 = oh2.nw - argument 2 = - argument 3 = oh2.nw - + ============================== echo of input deck ============================== @@ -29,89 +27,53 @@ task scf gradient - - - Northwest Computational Chemistry Package (NWChem) 3.3.1 - -------------------------------------------------------- - - + + + Northwest Computational Chemistry Package (NWChem) 6.0 + ------------------------------------------------------ + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = pitb - program = /usr/users/edo/nwchem/bin/DECOSF/nwchem - date = Mon Jun 12 16:34:39 2000 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:28:53 2010 - compiled = Mon Jun 12 15:31:55 PDT 2000 - source = /usr/users/edo/nwchem + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = oh2.nw prefix = h2o. - data base = ./h2o.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.db status = startup - nproc = 2 + nproc = 4 time left = -1s @@ -119,50 +81,51 @@ task scf gradient Memory information ------------------ - heap = 3892839 doubles = 31.1 Mbytes - stack = 4010804 doubles = 32.1 Mbytes - global = 3892838 doubles = 31.1 Mbytes (distinct from heap & stack) - total = 11796481 doubles = 94.4 Mbytes - verify = yes - hardfail = no + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + + C2V symmetry detected ------ auto-z ------ - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.22140000 - 2 H 1.0000 0.00000000 1.43000000 -0.88560000 - 3 H 1.0000 0.00000000 -1.43000000 -0.88560000 - + 2 H 1.0000 -1.43000000 0.00000000 -0.88560000 + 3 H 1.0000 1.43000000 0.00000000 -0.88560000 + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1971984402 @@ -171,20 +134,41 @@ task scf gradient X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 2 + + Symmetry unique atoms + + 1 2 + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95697 2 Stretch 1 3 0.95697 3 Bend 2 1 3 104.51124 - + + + XYZ format geometry + ------------------- + 3 + geometry + O 0.00000000 0.00000000 0.11715984 + H -0.75672347 0.00000000 -0.46863937 + H 0.75672347 0.00000000 -0.46863937 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -210,6 +194,9 @@ task scf gradient + library name resolved from: .nwchemrc + library file name is: + Basis "ao basis" -> "" (cartesian) ----- O (Oxygen) @@ -222,21 +209,21 @@ task scf gradient 1 S 5.29645000E+01 0.232714 1 S 1.68975700E+01 0.470193 1 S 5.79963530E+00 0.358521 - + 2 S 1.55396160E+01 -0.110778 2 S 3.59993360E+00 -0.148026 2 S 1.01376180E+00 1.130767 - + 3 P 1.55396160E+01 0.070874 3 P 3.59993360E+00 0.339753 3 P 1.01376180E+00 0.727159 - + 4 S 2.70005800E-01 1.000000 - + 5 P 2.70005800E-01 1.000000 - + 6 D 8.00000000E-01 1.000000 - + H (Hydrogen) ------------ Exponent Coefficients @@ -244,9 +231,9 @@ task scf gradient 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 - + 2 S 1.61277800E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -259,8 +246,8 @@ task scf gradient NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -270,9 +257,9 @@ task scf gradient charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./h2o.movecs - use symmetry = F - symmetry adapt = F + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs + use symmetry = T + symmetry adapt = T Summary of "ao basis" -> "ao basis" (cartesian) @@ -283,15 +270,23 @@ task scf gradient H 6-31g* 2 2 2s + Symmetry analysis of basis + -------------------------- + + a1 10 + a2 1 + b1 5 + b2 3 + + + Forming initial guess at 0.0s - Forming initial guess at 0.3s - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.75081731 - + Non-variational initial energy ------------------------------ @@ -300,9 +295,23 @@ task scf gradient 2-e energy = 36.620616 HOMO = -0.470482 LUMO = 0.114886 - - Starting SCF solution at 0.4s + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a1 15 a2 + + + Starting SCF solution at 0.1s @@ -310,40 +319,57 @@ task scf gradient Quadratically convergent ROHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- - #quartets = 1.540D+03 #integrals = 8.874D+03 #direct = 0.0% #cached =100.0% + #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 264 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9747705720 8.31D-01 3.41D-01 0.5 - 2 -76.0080998408 1.84D-01 1.02D-01 0.6 - 3 -76.0104204896 4.08D-02 2.40D-02 0.6 - 4 -76.0105383771 1.63D-03 9.29D-04 0.6 - 5 -76.0105386160 2.29D-06 9.65D-07 0.7 + 1 -75.9747705720 8.31D-01 3.41D-01 0.1 + 2 -76.0080998407 1.84D-01 1.02D-01 0.1 + 3 -76.0104204895 4.08D-02 2.40D-02 0.1 + 4 -76.0105383770 1.63D-03 9.29D-04 0.1 + 5 -76.0105386160 2.29D-06 9.65D-07 0.1 Final RHF results ------------------ - Total SCF energy = -67.010538615982 - One-electron energy = -123.058841737816 - Two-electron energy = 37.851104681636 + Total SCF energy = -67.010538615958 + One-electron energy = -123.058841737824 + Two-electron energy = 37.851104681668 Nuclear repulsion energy = 9.197198440198 - Time for solution = 0.2s + Time for solution = 0.1s + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 b1 4 a1 5 b2 + 6 a1 7 b1 8 b1 9 a1 10 b2 + 11 a1 12 b1 13 a1 14 a1 15 a2 + Final eigenvalues ----------------- @@ -363,116 +389,126 @@ task scf gradient 13 1.4341 14 2.0201 15 2.0337 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.341930D+00 - MO Center= -5.7D-17, -9.6D-16, -5.6D-02, r^2= 5.0D-01 + + Vector 2 Occ=2.000000D+00 E=-1.341930D+00 Symmetry=a1 + MO Center= 2.9D-16, 1.3D-17, -5.6D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475861 1 O s 6 0.439200 1 O s 1 -0.209676 1 O s - - Vector 3 Occ=2.000000D+00 E=-7.070590D-01 - MO Center= 4.6D-17, 1.5D-15, -1.0D-01, r^2= 7.7D-01 + + Vector 3 Occ=2.000000D+00 E=-7.070590D-01 Symmetry=b1 + MO Center= -1.1D-15, -1.7D-17, -1.0D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 0.507652 1 O py 8 0.306488 1 O py - 16 0.230979 2 H s 18 -0.230979 3 H s - - Vector 4 Occ=2.000000D+00 E=-5.710706D-01 - MO Center= -6.2D-17, 1.3D-15, 1.7D-01, r^2= 6.9D-01 + 3 0.507652 1 O px 7 0.306488 1 O px + 16 -0.230979 2 H s 18 0.230979 3 H s + + Vector 4 Occ=2.000000D+00 E=-5.710706D-01 Symmetry=a1 + MO Center= -1.7D-16, -1.1D-19, 1.7D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.555445 1 O pz 9 0.403175 1 O pz 6 0.325537 1 O s 2 0.164592 1 O s - - Vector 5 Occ=2.000000D+00 E=-4.979252D-01 - MO Center= 3.2D-16, 1.7D-16, 9.7D-02, r^2= 6.0D-01 + + Vector 5 Occ=2.000000D+00 E=-4.979252D-01 Symmetry=b2 + MO Center= 1.8D-16, 1.9D-16, 9.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.639616 1 O px 7 0.511469 1 O px - - Vector 6 Occ=0.000000D+00 E= 2.108019D-01 - MO Center= 5.8D-18, 5.8D-14, -6.5D-01, r^2= 2.6D+00 + 4 0.639616 1 O py 8 0.511469 1 O py + + Vector 6 Occ=0.000000D+00 E= 2.108019D-01 Symmetry=a1 + MO Center= 4.4D-16, -5.5D-17, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.415543 1 O s 17 -1.041448 2 H s 19 -1.041448 3 H s 9 -0.508219 1 O pz 5 -0.217055 1 O pz - - Vector 7 Occ=0.000000D+00 E= 3.042325D-01 - MO Center= -1.6D-18, -5.4D-14, -6.2D-01, r^2= 2.7D+00 + + Vector 7 Occ=0.000000D+00 E= 3.042325D-01 Symmetry=b1 + MO Center= 3.3D-16, 4.1D-19, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 1.395012 3 H s 17 -1.395012 2 H s - 8 0.833804 1 O py 4 0.329272 1 O py - - Vector 8 Occ=0.000000D+00 E= 1.022734D+00 - MO Center= 2.1D-16, 6.2D-15, -4.7D-02, r^2= 1.4D+00 + 7 -0.833804 1 O px 3 -0.329272 1 O px + + Vector 8 Occ=0.000000D+00 E= 1.022734D+00 Symmetry=b1 + MO Center= -1.6D-15, 1.5D-16, -4.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 0.838912 2 H s 18 -0.838912 3 H s - 8 -0.662617 1 O py 19 0.459237 3 H s - 17 -0.459237 2 H s 14 -0.343167 1 O dyz - - Vector 9 Occ=0.000000D+00 E= 1.131842D+00 - MO Center= -2.9D-16, 2.1D-15, 2.0D-01, r^2= 1.6D+00 + 7 0.662617 1 O px 17 -0.459237 2 H s + 19 0.459237 3 H s 12 0.343167 1 O dxz + + Vector 9 Occ=0.000000D+00 E= 1.131842D+00 Symmetry=a1 + MO Center= 1.6D-15, 3.5D-15, 2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.636694 1 O s 2 -0.921950 1 O s - 9 0.708674 1 O pz 16 0.548807 2 H s - 18 0.548807 3 H s 17 -0.474054 2 H s - 19 -0.474054 3 H s 5 -0.419234 1 O pz - 10 -0.387487 1 O dxx 15 -0.318052 1 O dzz - - Vector 10 Occ=0.000000D+00 E= 1.167786D+00 - MO Center= -4.7D-15, -4.2D-18, 1.1D-01, r^2= 1.1D+00 + 9 0.708674 1 O pz 18 0.548807 3 H s + 16 0.548807 2 H s 19 -0.474054 3 H s + 17 -0.474054 2 H s 5 -0.419234 1 O pz + 13 -0.387487 1 O dyy 15 -0.318052 1 O dzz + + Vector 10 Occ=0.000000D+00 E= 1.167786D+00 Symmetry=b2 + MO Center= -1.2D-16, -3.5D-15, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 1.036049 1 O px 3 -0.962745 1 O px - - Vector 11 Occ=0.000000D+00 E= 1.171944D+00 - MO Center= 4.6D-15, -5.9D-15, -3.9D-02, r^2= 1.1D+00 + 8 1.036049 1 O py 4 -0.962745 1 O py + + Vector 11 Occ=0.000000D+00 E= 1.171944D+00 Symmetry=a1 + MO Center= 1.7D-15, -3.2D-16, -3.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.761011 1 O pz 18 0.661200 3 H s 16 0.661200 2 H s 6 -0.462714 1 O s 9 -0.370411 1 O pz 19 -0.357348 3 H s - 17 -0.357348 2 H s 13 0.249351 1 O dyy - - Vector 12 Occ=0.000000D+00 E= 1.380936D+00 - MO Center= -7.5D-17, 3.0D-14, 5.7D-02, r^2= 1.4D+00 + 17 -0.357348 2 H s 10 0.249351 1 O dxx + + Vector 12 Occ=0.000000D+00 E= 1.380936D+00 Symmetry=b1 + MO Center= -1.4D-15, -2.8D-32, 5.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 1.537091 1 O py 4 -1.037375 1 O py - 17 -0.915090 2 H s 19 0.915090 3 H s - - Vector 13 Occ=0.000000D+00 E= 1.434077D+00 - MO Center= 2.5D-16, -3.2D-14, -3.9D-01, r^2= 1.4D+00 + 7 1.537091 1 O px 3 -1.037375 1 O px + 17 0.915090 2 H s 19 -0.915090 3 H s + + Vector 13 Occ=0.000000D+00 E= 1.434077D+00 Symmetry=a1 + MO Center= -2.4D-16, 1.6D-16, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.574399 1 O s 2 -1.418425 1 O s - 9 -1.174649 1 O pz 19 -0.784923 3 H s - 17 -0.784923 2 H s 13 -0.644454 1 O dyy + 9 -1.174649 1 O pz 17 -0.784923 2 H s + 19 -0.784923 3 H s 10 -0.644454 1 O dxx 5 0.506383 1 O pz 15 -0.402327 1 O dzz 16 -0.323132 2 H s 18 -0.323132 3 H s - - Vector 14 Occ=0.000000D+00 E= 2.020054D+00 - MO Center= 1.7D-16, -1.2D-17, 1.6D-01, r^2= 6.2D-01 + + Vector 14 Occ=0.000000D+00 E= 2.020054D+00 Symmetry=a1 + MO Center= 8.7D-19, 3.8D-18, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 15 1.008815 1 O dzz 13 -0.580615 1 O dyy - 10 -0.366779 1 O dxx 6 -0.227333 1 O s - - Vector 15 Occ=0.000000D+00 E= 2.033721D+00 - MO Center= -2.2D-16, -9.1D-17, 1.2D-01, r^2= 6.1D-01 + 15 1.008815 1 O dzz 10 -0.580615 1 O dxx + 13 -0.366779 1 O dyy 6 -0.227333 1 O s + + Vector 15 Occ=0.000000D+00 E= 2.033721D+00 Symmetry=a2 + MO Center= 5.1D-16, -1.4D-16, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy - - + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.09751021 + + moments of inertia (a.u.) + ------------------ + 2.193637940261 0.000000000000 0.000000000000 + 0.000000000000 6.315440625261 0.000000000000 + 0.000000000000 0.000000000000 4.121802685000 + Mulliken analysis of the total density -------------------------------------- @@ -481,38 +517,36 @@ task scf gradient 1 O 8 8.87 2.00 0.90 2.90 0.92 2.07 0.08 2 H 1 0.57 0.46 0.10 3 H 1 0.57 0.46 0.10 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.875294 0.000000 0.000000 - - 2 2 0 0 -5.372335 0.000000 0.000000 + + 2 2 0 0 -3.071804 0.000000 4.089800 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -3.071804 0.000000 4.089800 + 2 0 2 0 -5.372335 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.444599 0.000000 1.960718 - - Parallel integral file used 2 records with 0 large values + + Parallel integral file used 4 records with 0 large values NWChem Gradients Module ----------------------- - - + + wavefunction = RHF - - Read molecular orbitals from ./h2o.movecs - + Using symmetry RHF ENERGY GRADIENTS @@ -520,24 +554,18 @@ task scf gradient atom coordinates gradient x y z x y z 1 O 0.000000 0.000000 0.221400 0.000000 0.000000 0.014490 - 2 H 0.000000 1.430000 -0.885600 0.000000 0.007296 -0.007245 - 3 H 0.000000 -1.430000 -0.885600 0.000000 -0.007296 -0.007245 - + 2 H -1.430000 0.000000 -0.885600 -0.007296 0.000000 -0.007245 + 3 H 1.430000 0.000000 -0.885600 0.007296 0.000000 -0.007245 + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.00 | 0.15 | + | CPU | 0.00 | 0.01 | ---------------------------------------- - | WALL | 0.00 | 0.15 | + | WALL | 0.00 | 0.01 | ---------------------------------------- - Task times cpu: 0.7s wall: 0.7s - - - NWChem Input Module - ------------------- - - + Task times cpu: 0.1s wall: 0.2s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -548,63 +576,11 @@ task scf gradient ------------------------------ create destroy get put acc scatter gather read&inc -calls: 226 226 2003 596 1175 1 0 0 -bytes total: 8.59e+05 3.02e+05 3.53e+05 4.00e+01 0.00e+00 0.00e+00 -bytes remote: 2.36e+04 0.00e+00 8.30e+03 1.60e+01 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 32712 bytes - - - - - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 3.3.1" (1999), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. - - - CITATION - -------- - - Please use the following citation when publishing results - obtained with NWChem: - - Anchell, J.; Apra, E.; Bernholdt, D.; Borowski, P.; Bylaska, E.; - Clark, T.; Clerc, D.; Dachsel, H.; de Jong, W.A.; Deegan, M.; - Dupuis, M.; Dyall, K.; Elwood, D.; Fann, G.; Fruchtl, H.; - Glendenning, E.; Gutowski, M.; Harrison, R.; Hess, A.; - Jaffe, J.; Johnson, B.; Ju, J.; Kendall, R.; Kobayashi, R.; - Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; - Nichols, J.; Nieplocha, J.; Rendall, A.; Rosing, M.;Sandrone, G; - Stave, M.; Straatsma, T.;Taylor, H.; Thomas, G.; van Lenthe, J.; - Windus, T; Wolinski, K.; Wong, A.; Zhang, Z.; "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 3.3.1" (1999), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. - - - REFERENCES - ---------- - - Where appropriate, please cite the following reference(s) - when publishing results obtained with NWChem: - - - 1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison, - R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, - H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha, - "Parallel Computational Chemistry Made Easier: The Development of NWChem," - Int. J. Quantum Chem. Symposium 29, 475-483 (1995). - - - - Total times cpu: 0.9s wall: 1.0s +calls: 329 329 1862 658 1050 0 0 98 +number of processes/call 1.19e+00 1.23e+00 1.10e+00 0.00e+00 0.00e+00 +bytes total: 9.19e+05 3.36e+05 1.66e+05 0.00e+00 0.00e+00 7.84e+02 +bytes remote: 1.08e+05 5.23e+04 3.57e+04 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 26048 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -613,8 +589,47 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 18 28 + maximum number of blocks 19 29 current total bytes 0 0 - maximum total bytes 1059808 20885656 - maximum total K-bytes 1060 20886 - maximum total M-bytes 2 21 + maximum total bytes 1059848 22509336 + maximum total K-bytes 1060 22510 + maximum total M-bytes 2 23 + + + NWChem Input Module + ------------------- + + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + + Total times cpu: 0.1s wall: 0.2s diff --git a/QA/tests/oh3tr3/oh3tr3.nw b/QA/tests/oh3tr3/oh3tr3.nw index e7a43dfa06..e443bc5136 100644 --- a/QA/tests/oh3tr3/oh3tr3.nw +++ b/QA/tests/oh3tr3/oh3tr3.nw @@ -1,3 +1,4 @@ +echo title " OH + H2 -> OH2 + H: Page-McIver CUBE, single point calcs" start oh3 diff --git a/QA/tests/oniom3/oniom3.nw b/QA/tests/oniom3/oniom3.nw index 5cbd8676c7..befb39a399 100644 --- a/QA/tests/oniom3/oniom3.nw +++ b/QA/tests/oniom3/oniom3.nw @@ -1,3 +1,4 @@ +echo start # Non-physical test of 3-layer ONIOM gradients diff --git a/QA/tests/paw/paw.nw b/QA/tests/paw/paw.nw index 38afc9ae0b..5d1d6cd510 100644 --- a/QA/tests/paw/paw.nw +++ b/QA/tests/paw/paw.nw @@ -1,3 +1,4 @@ +echo title "paw testing" start paw_test diff --git a/QA/tests/pbo_nesc1e/pbo_nesc1e.nw b/QA/tests/pbo_nesc1e/pbo_nesc1e.nw index 3ac225be77..49730c75ce 100644 --- a/QA/tests/pbo_nesc1e/pbo_nesc1e.nw +++ b/QA/tests/pbo_nesc1e/pbo_nesc1e.nw @@ -1,3 +1,4 @@ +echo start PbO title "PbO relativistic calculations" diff --git a/QA/tests/pkzb/input.nw b/QA/tests/pkzb/input.nw index d1b0867977..cef4029d9f 100644 --- a/QA/tests/pkzb/input.nw +++ b/QA/tests/pkzb/input.nw @@ -1,3 +1,4 @@ +echo title "Test PKZB functional" start pkzb diff --git a/QA/tests/prep/aal.out b/QA/tests/prep/aal.out index 27a50ef7b1..23378ffb84 100644 --- a/QA/tests/prep/aal.out +++ b/QA/tests/prep/aal.out @@ -45,76 +45,33 @@ task prepare A copy of the license is included with this distribution in the LICENSE.TXT file - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, - 2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008, - 2009, 2010 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. - - ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC05-76RL01830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = arcen - program = /home/d3y133/nwchem-releases/nwchem-dev/bin/LINUX64/nwchem - date = Thu Sep 9 08:15:10 2010 + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:19:27 2010 - compiled = Wed_Sep_08_10:16:49_2010 - source = /home/d3y133/nwchem-releases/nwchem-dev + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = aal.nw prefix = aal. - data base = ./aal.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/aal.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -133,8 +90,8 @@ task prepare Directory information --------------------- - 0 permanent = . - 0 scratch = . + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir @@ -151,30 +108,58 @@ task prepare Directories used for fragment and segment files - /home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_s/ - /home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_x/ - /home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_q/ + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/ + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/ ./ Parameter files used to resolve force field parameters - /home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_s/amber.par - /home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_x/amber.par - /home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_q/amber.par + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par ./amber.par PDB geometry aal.pdb + + Creating fragment for residue IPS + + Atom type definitions /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par + Atom type definitions /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par + Atom type definitions ./amber.par + Bond charge definitions /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par + Bond charge definitions /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par + Bond charge definitions ./amber.par + + Fragment IPS + + num name type link cntr grp pgrp charge polarizab + + 1 P P 0 0 0 1 1 0.000000 0.000000 + 2 O1 O2 0 0 0 1 1 0.000000 0.000000 + 3 O2 O2 0 0 0 1 1 0.000000 0.000000 + 4 O3 O2 0 0 0 1 1 0.000000 0.000000 + 5 O4 O2 0 0 0 1 1 0.000000 0.000000 + ------------ + total charge 0.000000 + + Connectivity + + 1- 2 + 1- 3 + 1- 4 + 1- 5 + + Created fragment ./IPS.frg + Created segment ./IPS.sgm Created sequence ./aal.seq - Parameter file /home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_s/amber.par - Parameter file /home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_x/amber.par - Parameter file /home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_q/amber.par + Parameter file /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par + Parameter file /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par Parameter file ./amber.par - Total charge 10.000000 + Total charge 12.000000 Created topology aal.top @@ -194,7 +179,7 @@ task prepare Created restart aal_em.rst - Task times cpu: 0.5s wall: 0.6s + Task times cpu: 0.6s wall: 0.6s NWChem Input Module @@ -209,16 +194,14 @@ task prepare Directories used for fragment and segment files - /home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_s/ - /home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_x/ - /home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_q/ + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/ + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/ ./ Parameter files used to resolve force field parameters - /home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_s/amber.par - /home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_x/amber.par - /home/d3y133/nwchem-releases/nwchem-dev/QA/../src/data/amber_q/amber.par + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par ./amber.par Using existing topology aal.top Topology aal.top @@ -230,7 +213,7 @@ task prepare Created pdb aal_em.pdb - Task times cpu: 0.0s wall: 0.0s + Task times cpu: 0.1s wall: 0.1s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -268,44 +251,33 @@ MA usage statistics: - - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 5.1.1" (2008), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. - - CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. Van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, - J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, - R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, V. Tipparaju, - M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, - T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, - G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, - R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, - D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, - K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, - B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, - X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, - G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. van Lenthe, - A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 5.1.1" (2008), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - - Total times cpu: 0.6s wall: 0.6s + Total times cpu: 0.6s wall: 0.7s diff --git a/QA/tests/prep/aal.tst b/QA/tests/prep/aal.tst index c0ef39814b..6868acbfff 100644 --- a/QA/tests/prep/aal.tst +++ b/QA/tests/prep/aal.tst @@ -1,10 +1,10 @@ NWChem topology file for aal_em Generated by the NWChem prepare module - 4.60000009/09/10 08:15:10 amber + 4.60000009/09/10 08:48:17 amber 1 19 - 189 + 188 116 0.833333 1.000000 0.000000 0 1 7 N3 14.010000 @@ -401,10 +401,9 @@ Generated by the NWChem prepare module 183 0.723100 0.00000E+00 184 -0.785500 0.00000E+00 185 0.000000 0.00000E+00 - 186 -0.500000 0.00000E+00 - 187 -0.847600 0.00000E+00 - 188 0.423800 0.00000E+00 - 189 0.000000 0.00000E+00 + 186 -0.847600 0.00000E+00 + 187 0.423800 0.00000E+00 + 188 0.000000 0.00000E+00 1ARG_N 1 -1 1 1 1 1 2PRO 2 0 27 1 1 1 3ASP 3 0 41 1 1 1 @@ -523,9 +522,9 @@ Generated by the NWChem prepare module 116IPS 200 -2 1787 3 1 1 3 3 0 0 0 0 0 1791 1816 3260 6116 0 4691 9767 0 0 0 -spce OW 18 187 187 187 1 -spce 2HW 19 188 188 188 2 -spce 3HW 19 188 188 188 3 +spce OW 18 186 186 186 1 +spce 2HW 19 187 187 187 2 +spce 3HW 19 187 187 187 3 1 2 1 1 0.100000 1.00000E+06 1 3 1 2 @@ -2321,10 +2320,10 @@ GLY_C C 1 2 156 115 115 9 183 183 183 0 0 1 GLY_C O 1 2 156 115 115 12 184 184 184 0 0 1 1785 GLY_C OXT 1 2 156 115 115 12 184 184 184 0 0 1 1786 IPS P 1 3 200 116 116 17 185 185 185 0 0 1 1787 -IPS O1 1 3 200 116 116 12 186 186 186 0 0 1 1788 -IPS O2 1 3 200 116 116 12 186 186 186 0 0 1 1789 -IPS O3 1 3 200 116 116 12 186 186 186 0 0 1 1790 -IPS O4 1 3 200 116 116 12 186 186 186 0 0 1 1791 +IPS O1 1 3 200 116 116 12 185 185 185 0 0 1 1788 +IPS O2 1 3 200 116 116 12 185 185 185 0 0 1 1789 +IPS O3 1 3 200 116 116 12 185 185 185 0 0 1 1790 +IPS O4 1 3 200 116 116 12 185 185 185 0 0 1 1791 1 2 1 1 0.101000 3.63171E+05 1 3 1 2 diff --git a/QA/tests/prep/amber.par b/QA/tests/prep/amber.par index 52cb5b64cc..524b1d9b03 100644 --- a/QA/tests/prep/amber.par +++ b/QA/tests/prep/amber.par @@ -1,23 +1,39 @@ # !!!NOTE: JUNK DATA!!! # -# The two parameters in this file were needed to get the caa test case to work. +# The FE parameters in this file were needed to get the caa test case to work. # The parameters were simply copied from something else and the atom names # adjusted so that the required force field parameters are found. However, # the values listed here have no scientific justification. Therefore, if you # have an application that needs these parameters DO NOT use the ones listed # here!!! # +# The Cl parameters in this file are needed to get the fsc test case to work. +# The values here are copied from the amber.par file in nwchem/src/data/amber_q. +# This is the AMBER96 user defined parameter file for NWChem 3.2 and ARGOS 7.0 Electrostatic 1-4 scaling factor 0.833333 Relative dielectric constant 1.000000 Parameters epsilon R* Atoms +Cl 35.45300 4.44950E-01 2.50000E-01 1 1111111111 + 17 2.22475E-01 2.50000E-01 Cross Bonds S -FE 0.20100 4.18400E+04 Angles CT -S -FE 1.91986 3.55810E+02 +CT -CT -Cl 1.91986 3.55810E+02 +Cl -CT -Cl 1.94604 4.18600E+02 Proper dihedrals Atom types +Cl 17 0 0 0 0 0 0 0 0 0 + 0 0 0 0 0 + 0 0 0 0 0 +# +# cation definitions +# +CL 17 0 0 0 1 0 0 0 0 0 + 0 0 0 0 0 + 0 0 0 0 0 End # diff --git a/QA/tests/prep/bpx.nw b/QA/tests/prep/bpx.nw index 9d9d040306..ac023eb58a 100644 --- a/QA/tests/prep/bpx.nw +++ b/QA/tests/prep/bpx.nw @@ -1,3 +1,4 @@ +echo start something prepare diff --git a/QA/tests/prep/bpx.out b/QA/tests/prep/bpx.out index f93214c62f..391c57da7f 100644 --- a/QA/tests/prep/bpx.out +++ b/QA/tests/prep/bpx.out @@ -1,4 +1,21 @@ argument 1 = bpx.nw + + + +============================== echo of input deck ============================== +echo +start something + +prepare + system bpx_em + new_top new_seq + chain * +end + +task prepare +================================================================================ + + @@ -37,15 +54,15 @@ --------------- hostname = arcen - program = /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/bin/LINUX64/nwchem - date = Thu Aug 26 23:01:27 2010 + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:19:29 2010 - compiled = Thu_Aug_26_21:55:56_2010 - source = /home/d3y133/nwchem-releases/nwchem-6.0-gfortran - nwchem branch = 6.0 + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev + nwchem branch = Development input = bpx.nw prefix = something. - data base = ./something.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/something.db status = startup nproc = 4 time left = -1s @@ -55,10 +72,10 @@ Memory information ------------------ - heap = 13107201 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428802 doubles = 400.0 Mbytes + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes verify = yes hardfail = no @@ -66,8 +83,8 @@ Directory information --------------------- - 0 permanent = . - 0 scratch = . + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir @@ -84,19 +101,15 @@ Directories used for fragment and segment files - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/ - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/ - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/ + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/ + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/ ./ Parameter files used to resolve force field parameters - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/amber.par - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/amber.par - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/amber.par + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par ./amber.par - - Deleted existing topology bpx.top PDB geometry bpx.pdb Created segment ./DC_5.sgm @@ -111,9 +124,8 @@ Created sequence ./bpx.seq - Parameter file /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/amber.par - Parameter file /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/amber.par - Parameter file /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/amber.par + Parameter file /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par + Parameter file /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par Parameter file ./amber.par Total charge -21.000000 @@ -163,7 +175,7 @@ Created restart bpx_em.rst - Task times cpu: 2.3s wall: 2.4s + Task times cpu: 2.2s wall: 2.4s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -217,7 +229,7 @@ MA usage statistics: AUTHORS & CONTRIBUTORS ---------------------- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. Van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, @@ -230,4 +242,4 @@ MA usage statistics: X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - Total times cpu: 2.3s wall: 2.4s + Total times cpu: 2.2s wall: 2.4s diff --git a/QA/tests/prep/caa.out b/QA/tests/prep/caa.out index 5854bb0a0e..da0b5cff9f 100644 --- a/QA/tests/prep/caa.out +++ b/QA/tests/prep/caa.out @@ -52,15 +52,15 @@ task prepare --------------- hostname = arcen - program = /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/bin/LINUX64/nwchem - date = Thu Aug 26 23:01:31 2010 + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:19:33 2010 - compiled = Thu_Aug_26_21:55:56_2010 - source = /home/d3y133/nwchem-releases/nwchem-6.0-gfortran - nwchem branch = 6.0 + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev + nwchem branch = Development input = caa.nw prefix = caa. - data base = ./caa.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/caa.db status = startup nproc = 4 time left = -1s @@ -81,8 +81,8 @@ task prepare Directory information --------------------- - 0 permanent = . - 0 scratch = . + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir @@ -99,16 +99,14 @@ task prepare Directories used for fragment and segment files - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/ - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/ - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/ + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/ + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/ ./ Parameter files used to resolve force field parameters - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/amber.par - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/amber.par - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/amber.par + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par ./amber.par PDB geometry caa.pdb @@ -117,9 +115,8 @@ task prepare Created sequence ./caa.seq - Parameter file /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/amber.par - Parameter file /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/amber.par - Parameter file /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/amber.par + Parameter file /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par + Parameter file /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par Parameter file ./amber.par Total charge -8.000000 @@ -196,7 +193,7 @@ MA usage statistics: AUTHORS & CONTRIBUTORS ---------------------- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. Van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, diff --git a/QA/tests/prep/fsc.out b/QA/tests/prep/fsc.out index dfff21fa2c..d08e2de708 100644 --- a/QA/tests/prep/fsc.out +++ b/QA/tests/prep/fsc.out @@ -61,15 +61,15 @@ task prepare --------------- hostname = arcen - program = /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/bin/LINUX64/nwchem - date = Thu Aug 26 23:01:33 2010 + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:19:34 2010 - compiled = Thu_Aug_26_21:55:56_2010 - source = /home/d3y133/nwchem-releases/nwchem-6.0-gfortran - nwchem branch = 6.0 + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev + nwchem branch = Development input = fsc.nw prefix = fsc. - data base = ./fsc.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/fsc.db status = startup nproc = 4 time left = -1s @@ -90,8 +90,8 @@ task prepare Directory information --------------------- - 0 permanent = . - 0 scratch = . + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir @@ -108,28 +108,23 @@ task prepare Directories used for fragment and segment files - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/ - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/ - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/ + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/ + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/ ./ Parameter files used to resolve force field parameters - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/amber.par - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/amber.par - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/amber.par + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par ./amber.par - - Deleted existing topology fsc.top PDB geometry fsc.pdb Created sequence ./fsc.seq - Parameter file /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/amber.par - Parameter file /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/amber.par - Parameter file /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/amber.par + Parameter file /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par + Parameter file /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par Parameter file ./amber.par Total charge 0.000000 @@ -173,16 +168,14 @@ task prepare Directories used for fragment and segment files - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/ - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/ - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/ + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/ + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/ ./ Parameter files used to resolve force field parameters - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_s/amber.par - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_x/amber.par - /home/d3y133/nwchem-releases/nwchem-6.0-gfortran/QA/../src/data/amber_q/amber.par + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_s/amber.par + /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../src/data/amber_x/amber.par ./amber.par Using existing topology fsc.top Topology fsc.top @@ -248,7 +241,7 @@ MA usage statistics: AUTHORS & CONTRIBUTORS ---------------------- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. Van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, @@ -261,4 +254,4 @@ MA usage statistics: X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - Total times cpu: 0.7s wall: 0.9s + Total times cpu: 0.7s wall: 0.8s diff --git a/QA/tests/prop_uhf_h2o/prop_uhf_h2o.out b/QA/tests/prop_uhf_h2o/prop_uhf_h2o.out index 074cf66f2f..6be0ecad8e 100644 --- a/QA/tests/prop_uhf_h2o/prop_uhf_h2o.out +++ b/QA/tests/prop_uhf_h2o/prop_uhf_h2o.out @@ -1,5 +1,5 @@ argument 1 = prop_uhf_h2o.nw - + ============================== echo of input deck ============================== @@ -40,26 +40,26 @@ task dft property - - + + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - + Copyright (c) 1994-2010 Pacific Northwest National Laboratory Battelle Memorial Institute - + NWChem is an open-source computational chemistry package distributed under the terms of the Educational Community License (ECL) 2.0 A copy of the license is included with this distribution in the LICENSE.TXT file - + ACKNOWLEDGMENT -------------- @@ -75,16 +75,16 @@ task dft property Job information --------------- - hostname = curie - program = ../../../bin/LINUX64/nwchem - date = Thu Sep 16 16:59:09 2010 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:28:31 2010 - compiled = Thu_Sep_16_14:33:05_2010 - source = /home/niri/nwchem/nwchem-6.0_new - nwchem branch = 6.0 + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev + nwchem branch = Development input = prop_uhf_h2o.nw prefix = prop_hf_h2o. - data base = ./prop_hf_h2o.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.db status = startup nproc = 4 time left = -1s @@ -94,27 +94,27 @@ task dft property Memory information ------------------ - heap = 13107201 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428802 doubles = 400.0 Mbytes + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes verify = yes hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + h2o --- C2V symmetry detected @@ -122,25 +122,25 @@ task dft property ------ auto-z ------ - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 o 8.0000 0.00000000 0.00000000 0.11786656 2 h 1.0000 -1.84118838 0.00000000 -0.93531364 3 h 1.0000 1.84118838 0.00000000 -0.93531364 - + Atomic Mass ----------- - + o 15.994910 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 7.8147374646 @@ -149,33 +149,33 @@ task dft property X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 -0.9276948448 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.12245 2 Stretch 1 3 1.12245 3 Bend 2 1 3 120.45993 - - + + XYZ format geometry ------------------- 3 @@ -183,23 +183,23 @@ task dft property o 0.00000000 0.00000000 0.06237230 h -0.97431500 0.00000000 -0.49494670 h 0.97431500 0.00000000 -0.49494670 - - library name resolved from: environment - library file name is: + + library name resolved from: .nwchemrc + library file name is: NWChem Property Module ---------------------- - - + + h2o - + NWChem SCF Module ----------------- - - + + h2o - - + + ao basis = "ao basis" functions = 7 @@ -209,7 +209,7 @@ task dft property charge = 0.00 wavefunction = UHF input vectors = atomic - output vectors = ./prop_hf_h2o.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.movecs use symmetry = F symmetry adapt = F @@ -223,14 +223,14 @@ task dft property - Forming initial guess at 0.1s + Forming initial guess at 0.0s + - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -74.71095592 - + Non-variational initial energy ------------------------------ @@ -239,7 +239,7 @@ task dft property 2-e energy = 37.137562 HOMO = -0.227821 LUMO = 0.298134 - + Starting SCF solution at 0.1s @@ -248,18 +248,18 @@ task dft property ---------------------------------------------- Quadratically convergent UHF - Convergence threshold : 1.000E-06 + Convergence threshold : 1.000E-04 Maximum no. of iterations : 30 - Integral*density screening: 1.000E-08 + Integral*density screening: 1.000E-07 ---------------------------------------------- #quartets = 1.200D+02 #integrals = 2.560D+02 #direct = 0.0% #cached =100.0% - Integral file = ./prop_hf_h2o.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 5710 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 @@ -271,22 +271,22 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 -74.8588540099 5.14D-01 3.02D-01 0.1 2 -74.9121605601 1.06D-01 5.73D-02 0.1 3 -74.9140697123 1.31D-03 7.30D-04 0.1 - 4 -74.9140706450 5.61D-07 2.93D-07 0.1 + 4 -74.9140706449 7.03D-06 3.64D-06 0.1 Final UHF results ------------------ - Total SCF energy = -74.914070644958 - One electron energy = -119.966143635188 - Two electron energy = 37.237335525659 + Total SCF energy = -74.914070644949 + One electron energy = -119.966128465997 + Two electron energy = 37.237320356476 Nuclear repulsion energy = 7.814737464571 Sz = 0.0000 Sz(Sz+1) = 0.0000 S^2 = 0.0000 - Time for solution = 0.1s + Time for solution = 0.0s Final alpha eigenvalues @@ -300,7 +300,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.3726 6 0.4209 7 0.6126 - + Final beta eigenvalues ---------------------- @@ -312,94 +312,94 @@ File balance: exchanges= 0 moved= 0 time= 0.0 5 -0.3726 6 0.4209 7 0.6126 - + UHF Final Alpha Molecular Orbital Analysis ------------------------------------------ - - Vector 2 Occ=1.000000D+00 E=-1.186009D+00 - MO Center= 8.5D-16, -3.8D-17, -5.7D-02, r^2= 5.6D-01 + + Vector 2 Occ=1.000000D+00 E=-1.186011D+00 + MO Center= -1.4D-15, 1.3D-17, -5.7D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.892954 1 O s 1 -0.240442 1 O s - - Vector 3 Occ=1.000000D+00 E=-5.539732D-01 - MO Center= 1.9D-15, -1.8D-30, -2.1D-01, r^2= 1.0D+00 + 2 0.892953 1 O s 1 -0.240442 1 O s + + Vector 3 Occ=1.000000D+00 E=-5.539740D-01 + MO Center= 8.7D-15, 2.7D-31, -2.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.584127 1 O px 7 0.451450 3 H s 6 -0.451450 2 H s - - Vector 4 Occ=1.000000D+00 E=-3.948617D-01 - MO Center= -2.3D-15, -1.4D-15, 4.3D-02, r^2= 7.4D-01 + + Vector 4 Occ=1.000000D+00 E=-3.948627D-01 + MO Center= -7.4D-15, 3.2D-17, 4.3D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.791068 1 O pz 2 0.436428 1 O s - 6 -0.320233 2 H s 7 -0.320233 3 H s - - Vector 5 Occ=1.000000D+00 E=-3.725536D-01 - MO Center= 4.9D-30, 1.3D-15, 6.2D-02, r^2= 4.2D-01 + 5 0.791067 1 O pz 2 0.436428 1 O s + 6 -0.320234 2 H s 7 -0.320234 3 H s + + Vector 5 Occ=1.000000D+00 E=-3.725552D-01 + MO Center= 5.4D-32, -5.2D-17, 6.2D-02, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.000000 1 O py - - Vector 6 Occ=0.000000D+00 E= 4.209276D-01 - MO Center= -4.7D-15, 4.9D-17, -4.0D-01, r^2= 1.3D+00 + + Vector 6 Occ=0.000000D+00 E= 4.209272D-01 + MO Center= -6.1D-15, 8.2D-18, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.713199 2 H s 7 0.713199 3 H s - 2 -0.669383 1 O s 5 0.661754 1 O pz - - Vector 7 Occ=0.000000D+00 E= 6.126016D-01 - MO Center= 3.8D-15, 5.9D-32, -2.4D-01, r^2= 1.2D+00 + 6 0.713198 2 H s 7 0.713198 3 H s + 2 -0.669384 1 O s 5 0.661755 1 O pz + + Vector 7 Occ=0.000000D+00 E= 6.126008D-01 + MO Center= 6.1D-15, -6.6D-32, -2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.945893 1 O px 7 -0.711468 3 H s 6 0.711468 2 H s - - + + UHF Final Beta Molecular Orbital Analysis ----------------------------------------- - - Vector 2 Occ=1.000000D+00 E=-1.186009D+00 - MO Center= 8.5D-16, -3.8D-17, -5.7D-02, r^2= 5.6D-01 + + Vector 2 Occ=1.000000D+00 E=-1.186011D+00 + MO Center= -1.4D-15, 1.3D-17, -5.7D-02, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.892954 1 O s 1 -0.240442 1 O s - - Vector 3 Occ=1.000000D+00 E=-5.539732D-01 - MO Center= 1.9D-15, -1.8D-30, -2.1D-01, r^2= 1.0D+00 + 2 0.892953 1 O s 1 -0.240442 1 O s + + Vector 3 Occ=1.000000D+00 E=-5.539740D-01 + MO Center= 8.7D-15, 2.7D-31, -2.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.584127 1 O px 7 0.451450 3 H s 6 -0.451450 2 H s - - Vector 4 Occ=1.000000D+00 E=-3.948617D-01 - MO Center= -2.3D-15, -1.4D-15, 4.3D-02, r^2= 7.4D-01 + + Vector 4 Occ=1.000000D+00 E=-3.948627D-01 + MO Center= -7.4D-15, 3.2D-17, 4.3D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 0.791068 1 O pz 2 0.436428 1 O s - 6 -0.320233 2 H s 7 -0.320233 3 H s - - Vector 5 Occ=1.000000D+00 E=-3.725536D-01 - MO Center= 4.9D-30, 1.3D-15, 6.2D-02, r^2= 4.2D-01 + 5 0.791067 1 O pz 2 0.436428 1 O s + 6 -0.320234 2 H s 7 -0.320234 3 H s + + Vector 5 Occ=1.000000D+00 E=-3.725552D-01 + MO Center= 5.4D-32, -5.2D-17, 6.2D-02, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.000000 1 O py - - Vector 6 Occ=0.000000D+00 E= 4.209276D-01 - MO Center= -4.7D-15, 4.9D-17, -4.0D-01, r^2= 1.3D+00 + + Vector 6 Occ=0.000000D+00 E= 4.209272D-01 + MO Center= -6.1D-15, 8.2D-18, -4.0D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.713199 2 H s 7 0.713199 3 H s - 2 -0.669383 1 O s 5 0.661754 1 O pz - - Vector 7 Occ=0.000000D+00 E= 6.126016D-01 - MO Center= 3.8D-15, 5.9D-32, -2.4D-01, r^2= 1.2D+00 + 6 0.713198 2 H s 7 0.713198 3 H s + 2 -0.669384 1 O s 5 0.661755 1 O pz + + Vector 7 Occ=0.000000D+00 E= 6.126008D-01 + MO Center= 6.1D-15, -6.6D-32, -2.4D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.945893 1 O px 7 -0.711468 3 H s 6 0.711468 2 H s - + center of mass -------------- @@ -410,7 +410,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1.985523714464 0.000000000000 0.000000000000 0.000000000000 8.818526119040 0.000000000000 0.000000000000 0.000000000000 6.833002404577 - + Mulliken analysis of the total density -------------------------------------- @@ -419,7 +419,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 8.27 2.00 1.85 4.42 2 H 1 0.86 0.86 3 H 1 0.86 0.86 - + Mulliken analysis of the alpha density -------------------------------------- @@ -428,7 +428,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 4.14 1.00 0.93 2.21 2 H 1 0.43 0.43 3 H 1 0.43 0.43 - + Mulliken analysis of the beta density ------------------------------------- @@ -437,7 +437,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 4.14 1.00 0.93 2.21 2 H 1 0.43 0.43 3 H 1 0.43 0.43 - + Mulliken analysis of the spin density ------------------------------------- @@ -446,25 +446,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1 O 8 0.00 0.00 0.00 0.00 2 H 1 0.00 0.00 3 H 1 0.00 0.00 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 - 1 0 0 1 -0.560197 0.183749 0.183749 -0.927695 - - 2 2 0 0 -2.770210 -4.775080 -4.775080 6.779949 + 1 0 0 1 -0.560194 0.183751 0.183751 -0.927695 + + 2 2 0 0 -2.770226 -4.775088 -4.775088 6.779949 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 - 2 0 2 0 -4.613255 -2.306628 -2.306628 0.000000 + 2 0 2 0 -4.613257 -2.306628 -2.306628 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 - 2 0 0 2 -4.068124 -2.964444 -2.964444 1.860763 - + 2 0 0 2 -4.068129 -2.964446 -2.964446 1.860763 + Parallel integral file used 4 records with 0 large values @@ -480,8 +480,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 NWChem CPHF Module ------------------ - - + + scftype = UHF nalpha = 5 nbeta = 5 @@ -492,18 +492,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 max iterations = 50 max subspace = 390 + FA-1: Before ev. Fock matrices ... #quartets = 1.200D+02 #integrals = 2.560D+02 #direct = 0.0% #cached =100.0% - Integral file = ./prop_hf_h2o.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 5710 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 + FA-3: After ev. Fock matrices ... Iterative solution of linear equations @@ -512,13 +514,13 @@ Iterative solution of linear equations Maximum subspace 390 Iterations 50 Convergence 1.0D-04 - Start time 0.7 + Start time 0.2 iter nsub residual time ---- ------ -------- --------- - 1 39 2.42D+00 1.0 - 2 78 2.25D-12 1.3 + 1 39 2.42D+00 0.3 + 2 78 3.75D-12 0.3 Parallel integral file used 4 records with 0 large values @@ -529,8 +531,8 @@ Iterative solution of linear equations NWChem CPHF Module ------------------ - - + + scftype = UHF nalpha = 5 nbeta = 5 @@ -541,18 +543,20 @@ Iterative solution of linear equations max iterations = 50 max subspace = 90 + FA-1: Before ev. Fock matrices ... #quartets = 1.200D+02 #integrals = 2.560D+02 #direct = 0.0% #cached =100.0% - Integral file = ./prop_hf_h2o.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 5710 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 + FA-3: After ev. Fock matrices ... Iterative solution of linear equations @@ -561,15 +565,15 @@ Iterative solution of linear equations Maximum subspace 90 Iterations 50 Convergence 1.0D-04 - Start time 1.8 + Start time 0.4 iter nsub residual time ---- ------ -------- --------- - 1 9 7.35D+00 1.8 - 2 18 1.82D-01 1.9 - 3 27 2.46D-03 2.0 - 4 36 7.08D-05 2.1 + 1 9 7.35D+00 0.4 + 2 18 1.82D-01 0.5 + 3 27 2.46D-03 0.5 + 4 36 7.08D-05 0.5 Parallel integral file used 4 records with 0 large values @@ -585,10 +589,10 @@ Iterative solution of linear equations ------------------------------------------------- Fermi Contact (FC) Term (Hz): - 72.4858 0.0000 0.0000 - 0.0000 72.4858 0.0000 - 0.0000 0.0000 72.4858 - Isotropic = 72.4858 + 72.4865 0.0000 0.0000 + 0.0000 72.4865 0.0000 + 0.0000 0.0000 72.4865 + Isotropic = 72.4865 Spin-Dipole (SD) Term (Hz): 1.8614 0.0000 5.7124 @@ -597,15 +601,15 @@ Iterative solution of linear equations Isotropic = 1.9615 FC - SD Cross Term (Hz): - -11.4505 0.0000 -65.2963 - 0.0000 58.2941 0.0000 - -65.2963 0.0000 -46.8436 + -11.4506 0.0000 -65.2964 + 0.0000 58.2943 0.0000 + -65.2964 0.0000 -46.8438 Isotropic = 0.0000 Paramagnetic Spin-Orbit Term (Hz): 1.7740 0.0000 11.1870 0.0000 -6.3823 0.0000 - 15.4524 0.0000 -5.7135 + 15.4524 0.0000 -5.7134 Isotropic = -3.4406 Diamagnetic Spin-Orbit Term (Hz): @@ -615,12 +619,12 @@ Iterative solution of linear equations Isotropic = -0.3351 Total Spin-Spin Coupling Tensor (Hz): - 58.4327 0.0000 -54.2514 - 0.0000 132.2154 0.0000 - -56.4595 0.0000 21.3668 + 58.4334 0.0000 -54.2515 + 0.0000 132.2163 0.0000 + -56.4596 0.0000 21.3673 - Isotropic Spin-Spin Coupling = 70.6716 Hz + Isotropic Spin-Spin Coupling = 70.6723 Hz @@ -631,10 +635,10 @@ Iterative solution of linear equations ------------------------------------------------- Fermi Contact (FC) Term (Hz): - 72.4858 0.0000 0.0000 - 0.0000 72.4858 0.0000 - 0.0000 0.0000 72.4858 - Isotropic = 72.4858 + 72.4865 0.0000 0.0000 + 0.0000 72.4865 0.0000 + 0.0000 0.0000 72.4865 + Isotropic = 72.4865 Spin-Dipole (SD) Term (Hz): 1.8614 0.0000 -5.7124 @@ -643,15 +647,15 @@ Iterative solution of linear equations Isotropic = 1.9615 FC - SD Cross Term (Hz): - -11.4505 0.0000 65.2963 - 0.0000 58.2941 0.0000 - 65.2963 0.0000 -46.8436 + -11.4506 0.0000 65.2964 + 0.0000 58.2943 0.0000 + 65.2964 0.0000 -46.8438 Isotropic = 0.0000 Paramagnetic Spin-Orbit Term (Hz): 1.7740 0.0000 -11.1870 0.0000 -6.3823 0.0000 - -15.4524 0.0000 -5.7135 + -15.4524 0.0000 -5.7134 Isotropic = -3.4406 Diamagnetic Spin-Orbit Term (Hz): @@ -661,12 +665,12 @@ Iterative solution of linear equations Isotropic = -0.3351 Total Spin-Spin Coupling Tensor (Hz): - 58.4327 0.0000 54.2514 - 0.0000 132.2154 0.0000 - 56.4595 0.0000 21.3668 + 58.4334 0.0000 54.2515 + 0.0000 132.2163 0.0000 + 56.4596 0.0000 21.3673 - Isotropic Spin-Spin Coupling = 70.6716 Hz + Isotropic Spin-Spin Coupling = 70.6723 Hz @@ -677,10 +681,10 @@ Iterative solution of linear equations ------------------------------------------------- Fermi Contact (FC) Term (Hz): - 72.4858 0.0000 0.0000 - 0.0000 72.4858 0.0000 - 0.0000 0.0000 72.4858 - Isotropic = 72.4858 + 72.4865 0.0000 0.0000 + 0.0000 72.4865 0.0000 + 0.0000 0.0000 72.4865 + Isotropic = 72.4865 Spin-Dipole (SD) Term (Hz): 1.8614 0.0000 -0.6790 @@ -689,15 +693,15 @@ Iterative solution of linear equations Isotropic = 1.9615 FC - SD Cross Term (Hz): - -11.4505 0.0000 -65.2963 - 0.0000 58.2941 0.0000 - -65.2963 0.0000 -46.8436 + -11.4506 0.0000 -65.2964 + 0.0000 58.2943 0.0000 + -65.2964 0.0000 -46.8438 Isotropic = 0.0000 Paramagnetic Spin-Orbit Term (Hz): 1.7740 0.0000 15.4524 0.0000 -6.3823 0.0000 - 11.1870 0.0000 -5.7135 + 11.1870 0.0000 -5.7134 Isotropic = -3.4406 Diamagnetic Spin-Orbit Term (Hz): @@ -707,12 +711,12 @@ Iterative solution of linear equations Isotropic = -0.3351 Total Spin-Spin Coupling Tensor (Hz): - 58.4327 0.0000 -56.4595 - 0.0000 132.2154 0.0000 - -54.2514 0.0000 21.3668 + 58.4334 0.0000 -56.4596 + 0.0000 132.2163 0.0000 + -54.2515 0.0000 21.3673 - Isotropic Spin-Spin Coupling = 70.6716 Hz + Isotropic Spin-Spin Coupling = 70.6723 Hz @@ -723,10 +727,10 @@ Iterative solution of linear equations ------------------------------------------------- Fermi Contact (FC) Term (Hz): - -123.2691 0.0000 0.0000 - 0.0000 -123.2691 0.0000 - 0.0000 0.0000 -123.2691 - Isotropic = -123.2691 + -123.2706 0.0000 0.0000 + 0.0000 -123.2706 0.0000 + 0.0000 0.0000 -123.2706 + Isotropic = -123.2706 Spin-Dipole (SD) Term (Hz): 0.3771 0.0000 -3.0499 @@ -735,9 +739,9 @@ Iterative solution of linear equations Isotropic = 0.4652 FC - SD Cross Term (Hz): - 42.5343 0.0000 0.0000 - 0.0000 -46.7564 0.0000 - 0.0000 0.0000 4.2221 + 42.5346 0.0000 0.0000 + 0.0000 -46.7566 0.0000 + 0.0000 0.0000 4.2220 Isotropic = 0.0000 Paramagnetic Spin-Orbit Term (Hz): @@ -753,12 +757,12 @@ Iterative solution of linear equations Isotropic = -5.3908 Total Spin-Spin Coupling Tensor (Hz): - -73.4226 0.0000 0.9390 - 0.0000 -180.6112 0.0000 - -0.9390 0.0000 -124.1019 + -73.4238 0.0000 0.9389 + 0.0000 -180.6129 0.0000 + -0.9389 0.0000 -124.1035 - Isotropic Spin-Spin Coupling = -126.0452 Hz + Isotropic Spin-Spin Coupling = -126.0467 Hz @@ -769,10 +773,10 @@ Iterative solution of linear equations ------------------------------------------------- Fermi Contact (FC) Term (Hz): - 72.4858 0.0000 0.0000 - 0.0000 72.4858 0.0000 - 0.0000 0.0000 72.4858 - Isotropic = 72.4858 + 72.4865 0.0000 0.0000 + 0.0000 72.4865 0.0000 + 0.0000 0.0000 72.4865 + Isotropic = 72.4865 Spin-Dipole (SD) Term (Hz): 1.8614 0.0000 0.6790 @@ -781,15 +785,15 @@ Iterative solution of linear equations Isotropic = 1.9615 FC - SD Cross Term (Hz): - -11.4505 0.0000 65.2963 - 0.0000 58.2941 0.0000 - 65.2963 0.0000 -46.8436 + -11.4506 0.0000 65.2964 + 0.0000 58.2943 0.0000 + 65.2964 0.0000 -46.8438 Isotropic = 0.0000 Paramagnetic Spin-Orbit Term (Hz): 1.7740 0.0000 -15.4524 0.0000 -6.3823 0.0000 - -11.1870 0.0000 -5.7135 + -11.1870 0.0000 -5.7134 Isotropic = -3.4406 Diamagnetic Spin-Orbit Term (Hz): @@ -799,12 +803,12 @@ Iterative solution of linear equations Isotropic = -0.3351 Total Spin-Spin Coupling Tensor (Hz): - 58.4327 0.0000 56.4595 - 0.0000 132.2154 0.0000 - 54.2514 0.0000 21.3668 + 58.4334 0.0000 56.4596 + 0.0000 132.2163 0.0000 + 54.2515 0.0000 21.3673 - Isotropic Spin-Spin Coupling = 70.6716 Hz + Isotropic Spin-Spin Coupling = 70.6723 Hz @@ -815,10 +819,10 @@ Iterative solution of linear equations ------------------------------------------------- Fermi Contact (FC) Term (Hz): - -123.2691 0.0000 0.0000 - 0.0000 -123.2691 0.0000 - 0.0000 0.0000 -123.2691 - Isotropic = -123.2691 + -123.2706 0.0000 0.0000 + 0.0000 -123.2706 0.0000 + 0.0000 0.0000 -123.2706 + Isotropic = -123.2706 Spin-Dipole (SD) Term (Hz): 0.3771 0.0000 3.0499 @@ -827,9 +831,9 @@ Iterative solution of linear equations Isotropic = 0.4652 FC - SD Cross Term (Hz): - 42.5343 0.0000 0.0000 - 0.0000 -46.7564 0.0000 - 0.0000 0.0000 4.2221 + 42.5346 0.0000 0.0000 + 0.0000 -46.7566 0.0000 + 0.0000 0.0000 4.2220 Isotropic = 0.0000 Paramagnetic Spin-Orbit Term (Hz): @@ -845,41 +849,43 @@ Iterative solution of linear equations Isotropic = -5.3908 Total Spin-Spin Coupling Tensor (Hz): - -73.4226 0.0000 -0.9390 - 0.0000 -180.6112 0.0000 - 0.9390 0.0000 -124.1019 + -73.4238 0.0000 -0.9389 + 0.0000 -180.6129 0.0000 + 0.9389 0.0000 -124.1035 - Isotropic Spin-Spin Coupling = -126.0452 Hz + Isotropic Spin-Spin Coupling = -126.0467 Hz - Task times cpu: 0.5s wall: 2.2s - - + Task times cpu: 0.3s wall: 0.5s + + NWChem Input Module ------------------- - - + + NWChem Property Module ---------------------- - - + + h2o - + itol2e modified to match energy convergence criterion. - + NWChem DFT Module ----------------- - - + + h2o - - + + Caching 1-el integrals - + itol2e modified to match energy + convergence criterion. + General Information ------------------- SCF calculation type: DFT @@ -896,8 +902,8 @@ Iterative solution of linear equations number of shells: 5 Convergence on energy requested: 1.00D-07 Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 1.00D-06 - + Convergence on gradient requested: 5.00D-04 + XC Information -------------- B3LYP Method XC Potential @@ -906,7 +912,7 @@ Iterative solution of linear equations Becke 1988 Exchange Functional 0.720 non-local Lee-Yang-Parr Correlation Functional 0.810 VWN I RPA Correlation Functional 0.190 local - + Grid Information ---------------- Grid used for XC integration: fine @@ -919,7 +925,7 @@ Iterative solution of linear equations Grid pruning is: on Number of quadrature shells: 190 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in @@ -934,7 +940,7 @@ Iterative solution of linear equations dE on: start ASAP start dE off: 2 iters 30 iters 30 iters - + Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-11 @@ -943,12 +949,12 @@ Iterative solution of linear equations XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 - + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -74.71095592 - + Non-variational initial energy ------------------------------ @@ -957,158 +963,158 @@ Iterative solution of linear equations 2-e energy = 37.137562 HOMO = -0.227821 LUMO = 0.298134 - - Time after variat. SCF: 0.6 - Time prior to 1st pass: 0.6 + + Time after variat. SCF: 0.4 + Time prior to 1st pass: 0.4 #quartets = 1.200D+02 #integrals = 2.560D+02 #direct = 0.0% #cached =100.0% - Integral file = ./prop_hf_h2o.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 5710 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 - Grid_pts file = ./prop_hf_h2o.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 12 Max. recs in file = 30458 + Max. records in memory = 12 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.83 12827826 - Stack Space remaining (MW): 13.11 13107017 + Heap Space remaining (MW): 16.10 16104626 + Stack Space remaining (MW): 16.38 16383817 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -75.2240286117 -8.30D+01 9.26D-02 7.99D-02 0.7 + d= 0,ls=0.0,diis 1 -75.2240286175 -8.30D+01 9.26D-02 7.99D-02 0.5 9.26D-02 7.99D-02 - d= 0,ls=0.0,diis 2 -75.2118934023 1.21D-02 4.91D-02 9.87D-02 0.8 + d= 0,ls=0.0,diis 2 -75.2118934017 1.21D-02 4.91D-02 9.87D-02 0.6 4.91D-02 9.87D-02 - d= 0,ls=0.0,diis 3 -75.2870526755 -7.52D-02 1.13D-03 6.68D-05 0.8 + d= 0,ls=0.0,diis 3 -75.2870526749 -7.52D-02 1.13D-03 6.68D-05 0.6 1.13D-03 6.68D-05 - d= 0,ls=0.0,diis 4 -75.2871025257 -4.99D-05 3.98D-05 9.03D-08 0.9 + d= 0,ls=0.0,diis 4 -75.2871025251 -4.99D-05 3.98D-05 9.03D-08 0.7 3.98D-05 9.03D-08 - d= 0,ls=0.0,diis 5 -75.2871025930 -6.74D-08 3.85D-06 7.11D-10 0.9 + d= 0,ls=0.0,diis 5 -75.2871025925 -6.74D-08 3.85D-06 7.11D-10 0.8 3.85D-06 7.11D-10 - Total DFT energy = -75.287102593044 - One electron energy = -119.927030565887 - Coulomb energy = 46.169323964918 - Exchange-Corr. energy = -9.344133456647 + Total DFT energy = -75.287102592513 + One electron energy = -119.927030566094 + Coulomb energy = 46.169323965151 + Exchange-Corr. energy = -9.344133456141 Nuclear repulsion energy = 7.814737464571 - Numeric. integr. density = 10.000000133824 + Numeric. integr. density = 10.000000133063 + + Total iterative time = 0.4s - Total iterative time = 0.3s - DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ - + Vector 1 Occ=1.000000D+00 E=-1.883699D+01 - MO Center= -1.4D-12, 1.5D-12, 6.2D-02, r^2= 1.5D-02 + MO Center= -4.2D-16, 1.6D-15, 6.2D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 0.993732 1 O s - + Vector 2 Occ=1.000000D+00 E=-8.609986D-01 - MO Center= 1.2D-10, -8.1D-11, -1.1D-01, r^2= 5.6D-01 + MO Center= -4.9D-13, 2.3D-13, -1.1D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.868572 1 O s 1 -0.237248 1 O s 7 0.157581 3 H s 6 0.157581 2 H s - + Vector 3 Occ=1.000000D+00 E=-4.025992D-01 - MO Center= -2.8D-10, 1.4D-21, -2.1D-01, r^2= 1.0D+00 + MO Center= 8.4D-12, 4.4D-26, -2.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.587843 1 O px 6 -0.448648 2 H s - 7 0.448648 3 H s - + 3 -0.587843 1 O px 7 -0.448648 3 H s + 6 0.448648 2 H s + Vector 4 Occ=1.000000D+00 E=-1.989068D-01 - MO Center= 1.5D-10, -1.3D-10, 8.0D-02, r^2= 7.4D-01 + MO Center= -4.0D-12, 1.8D-13, 8.0D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 5 -0.766244 1 O pz 2 -0.515069 1 O s - 7 0.328420 3 H s 6 0.328420 2 H s - + 5 0.766244 1 O pz 2 0.515069 1 O s + 6 -0.328420 2 H s 7 -0.328420 3 H s + Vector 5 Occ=1.000000D+00 E=-1.304627D-01 - MO Center= -1.1D-20, 2.0D-10, 6.2D-02, r^2= 4.2D-01 + MO Center= -6.1D-26, -4.3D-13, 6.2D-02, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.000000 1 O py - + Vector 6 Occ=0.000000D+00 E= 1.944120D-01 - MO Center= 1.9D-10, 9.3D-12, -3.8D-01, r^2= 1.3D+00 + MO Center= 1.6D-11, 3.0D-14, -3.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.706667 3 H s 6 0.706667 2 H s - 5 0.680902 1 O pz 2 -0.645012 1 O s - + 7 -0.706667 3 H s 6 -0.706667 2 H s + 5 -0.680902 1 O pz 2 0.645012 1 O s + Vector 7 Occ=0.000000D+00 E= 3.489943D-01 - MO Center= -1.8D-10, -7.7D-22, -2.5D-01, r^2= 1.2D+00 + MO Center= -2.0D-11, 4.0D-26, -2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -0.943588 1 O px 6 -0.713238 2 H s 7 0.713238 3 H s - - + + DFT Final Beta Molecular Orbital Analysis ----------------------------------------- - + Vector 1 Occ=1.000000D+00 E=-1.883699D+01 - MO Center= -1.4D-12, 1.5D-12, 6.2D-02, r^2= 1.5D-02 + MO Center= -3.8D-16, 1.8D-15, 6.2D-02, r^2= 1.5D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 1 0.993732 1 O s - + 1 -0.993732 1 O s + Vector 2 Occ=1.000000D+00 E=-8.609986D-01 - MO Center= 1.2D-10, -8.1D-11, -1.1D-01, r^2= 5.6D-01 + MO Center= -4.9D-13, 2.3D-13, -1.1D-01, r^2= 5.6D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.868572 1 O s 1 -0.237248 1 O s - 7 0.157581 3 H s 6 0.157581 2 H s - + 2 -0.868572 1 O s 1 0.237248 1 O s + 7 -0.157581 3 H s 6 -0.157581 2 H s + Vector 3 Occ=1.000000D+00 E=-4.025992D-01 - MO Center= -2.8D-10, 1.4D-21, -2.1D-01, r^2= 1.0D+00 + MO Center= 8.4D-12, 4.4D-26, -2.1D-01, r^2= 1.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 -0.587843 1 O px 6 0.448648 2 H s - 7 -0.448648 3 H s - + 3 -0.587843 1 O px 7 -0.448648 3 H s + 6 0.448648 2 H s + Vector 4 Occ=1.000000D+00 E=-1.989068D-01 - MO Center= 1.5D-10, -1.3D-10, 8.0D-02, r^2= 7.4D-01 + MO Center= -4.0D-12, 1.8D-13, 8.0D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.766244 1 O pz 2 0.515069 1 O s - 7 -0.328420 3 H s 6 -0.328420 2 H s - + 6 -0.328420 2 H s 7 -0.328420 3 H s + Vector 5 Occ=1.000000D+00 E=-1.304627D-01 - MO Center= -1.1D-20, 2.0D-10, 6.2D-02, r^2= 4.2D-01 + MO Center= -6.1D-26, -4.3D-13, 6.2D-02, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 -1.000000 1 O py - + Vector 6 Occ=0.000000D+00 E= 1.944120D-01 - MO Center= 1.9D-10, 9.3D-12, -3.8D-01, r^2= 1.3D+00 + MO Center= 1.6D-11, 3.0D-14, -3.8D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 7 0.706667 3 H s 6 0.706667 2 H s - 5 0.680902 1 O pz 2 -0.645012 1 O s - + 7 -0.706667 3 H s 6 -0.706667 2 H s + 5 -0.680902 1 O pz 2 0.645012 1 O s + Vector 7 Occ=0.000000D+00 E= 3.489943D-01 - MO Center= -1.8D-10, -7.7D-22, -2.5D-01, r^2= 1.2D+00 + MO Center= -2.0D-11, 4.0D-26, -2.5D-01, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.943588 1 O px 6 0.713238 2 H s - 7 -0.713238 3 H s - + 3 -0.943588 1 O px 6 -0.713238 2 H s + 7 0.713238 3 H s + alpha - beta orbital overlaps ----------------------------- @@ -1122,7 +1128,7 @@ File balance: exchanges= 0 moved= 0 time= 0.0 Expectation value of S2: -------------------------- = 0.0000 (Exact = 0.0000) - + center of mass -------------- @@ -1133,25 +1139,25 @@ File balance: exchanges= 0 moved= 0 time= 0.0 1.985523714464 0.000000000000 0.000000000000 0.000000000000 8.818526119040 0.000000000000 0.000000000000 0.000000000000 6.833002404577 - + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -5.000000 -5.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 0.000000 1 0 0 1 -0.520589 0.203553 0.203553 -0.927695 - + 2 2 0 0 -2.842102 -4.811026 -4.811026 6.779949 2 1 1 0 0.000000 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 0.000000 2 0 2 0 -4.620483 -2.310241 -2.310241 0.000000 2 0 1 1 0.000000 0.000000 0.000000 0.000000 2 0 0 2 -4.072475 -2.966619 -2.966619 1.860763 - + Parallel integral file used 4 records with 0 large values @@ -1167,8 +1173,8 @@ File balance: exchanges= 0 moved= 0 time= 0.0 NWChem CPHF Module ------------------ - - + + scftype = UHF nalpha = 5 nbeta = 5 @@ -1179,18 +1185,20 @@ File balance: exchanges= 0 moved= 0 time= 0.0 max iterations = 50 max subspace = 390 + FA-1: Before ev. Fock matrices ... #quartets = 1.200D+02 #integrals = 2.560D+02 #direct = 0.0% #cached =100.0% - Integral file = ./prop_hf_h2o.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 5710 + Max. records in memory = 2 Max. records in file = 20850 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 + FA-3: After ev. Fock matrices ... Iterative solution of linear equations @@ -1199,13 +1207,13 @@ Iterative solution of linear equations Maximum subspace 390 Iterations 50 Convergence 1.0D-04 - Start time 3.2 + Start time 1.2 iter nsub residual time ---- ------ -------- --------- - 1 39 1.35D+00 4.6 - 2 78 1.81D-09 5.9 + 1 39 1.35D+00 2.4 + 2 78 1.81D-09 3.7 Parallel integral file used 4 records with 0 large values @@ -1216,8 +1224,8 @@ Iterative solution of linear equations NWChem CPHF Module ------------------ - - + + scftype = UHF nalpha = 5 nbeta = 5 @@ -1228,18 +1236,20 @@ Iterative solution of linear equations max iterations = 50 max subspace = 90 + FA-1: Before ev. Fock matrices ... #quartets = 1.200D+02 #integrals = 2.560D+02 #direct = 0.0% #cached =100.0% - Integral file = ./prop_hf_h2o.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/prop_hf_h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 5710 + Max. records in memory = 2 Max. records in file = 20850 No. of bits per label = 8 No. of bits per value = 64 File balance: exchanges= 0 moved= 0 time= 0.0 + FA-3: After ev. Fock matrices ... Iterative solution of linear equations @@ -1248,14 +1258,14 @@ Iterative solution of linear equations Maximum subspace 90 Iterations 50 Convergence 1.0D-04 - Start time 6.5 + Start time 3.8 iter nsub residual time ---- ------ -------- --------- - 1 9 3.00D+00 6.8 - 2 18 1.69D-02 7.1 - 3 27 5.81D-05 7.4 + 1 9 3.00D+00 4.1 + 2 18 1.69D-02 4.5 + 3 27 5.81D-05 4.8 Parallel integral file used 4 records with 0 large values @@ -1541,13 +1551,7 @@ Iterative solution of linear equations - Task times cpu: 3.5s wall: 5.3s - - - NWChem Input Module - ------------------- - - + Task times cpu: 4.1s wall: 4.3s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1558,12 +1562,11 @@ Iterative solution of linear equations ------------------------------ create destroy get put acc scatter gather read&inc -calls: 4168 4168 5.17e+04 1.11e+04 3.19e+04 3415 0 0 -number of processes/call 1.32e+00 1.70e+00 1.87e+00 1.53e+00 0.00e+00 -bytes total: 6.09e+06 1.58e+06 3.01e+06 2.47e+05 0.00e+00 0.00e+00 -bytes remote: 1.92e+06 4.45e+05 2.00e+06 -1.46e+05 0.00e+00 0.00e+00 +calls: 4169 4169 5.52e+04 1.11e+04 3.30e+04 3407 0 292 +number of processes/call 1.30e+00 1.70e+00 1.87e+00 1.53e+00 0.00e+00 +bytes total: 6.86e+06 1.58e+06 3.57e+06 2.47e+05 0.00e+00 2.34e+03 +bytes remote: 2.23e+06 4.45e+05 2.23e+06 -1.46e+05 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 155144 bytes - MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1577,13 +1580,20 @@ MA usage statistics: maximum total bytes 2235000 22510048 maximum total K-bytes 2235 22511 maximum total M-bytes 3 23 - - + + + NWChem Input Module + ------------------- + + + + + CITATION -------- Please cite the following reference when publishing results obtained with NWChem: - + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong @@ -1591,7 +1601,7 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - + AUTHORS & CONTRIBUTORS ---------------------- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, @@ -1608,4 +1618,4 @@ MA usage statistics: X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - Total times cpu: 4.0s wall: 7.6s + Total times cpu: 4.4s wall: 4.8s diff --git a/QA/tests/pspw/pspw.nw b/QA/tests/pspw/pspw.nw index 3bbe009636..19bf32ce13 100644 --- a/QA/tests/pspw/pspw.nw +++ b/QA/tests/pspw/pspw.nw @@ -1,3 +1,4 @@ +echo title "CH3Cl optimization" diff --git a/QA/tests/pspw2/pspw2.nw b/QA/tests/pspw2/pspw2.nw index 9391af8792..a1c463149d 100644 --- a/QA/tests/pspw2/pspw2.nw +++ b/QA/tests/pspw2/pspw2.nw @@ -1,3 +1,4 @@ +echo title "GGA testing - fails on Bassi" diff --git a/QA/tests/pspw_SiC/pspw_SiC.nw b/QA/tests/pspw_SiC/pspw_SiC.nw index 0a3450c8d0..6fea022ee6 100644 --- a/QA/tests/pspw_SiC/pspw_SiC.nw +++ b/QA/tests/pspw_SiC/pspw_SiC.nw @@ -1,3 +1,4 @@ +echo title "SiC 8 atom cubic cell" start SiC diff --git a/QA/tests/pspw_md/pspw_md.nw b/QA/tests/pspw_md/pspw_md.nw index b6d32c3e8a..998f4650cc 100644 --- a/QA/tests/pspw_md/pspw_md.nw +++ b/QA/tests/pspw_md/pspw_md.nw @@ -1,3 +1,4 @@ +echo title SiC2-MD start SiC2-MD diff --git a/QA/tests/pspw_polarizability/pspw_polarizability.nw b/QA/tests/pspw_polarizability/pspw_polarizability.nw index ddc5d73ecb..1dbe3307e3 100644 --- a/QA/tests/pspw_polarizability/pspw_polarizability.nw +++ b/QA/tests/pspw_polarizability/pspw_polarizability.nw @@ -1,3 +1,4 @@ +echo # # Compute the polarizability of a Be atom using a finite field. # diff --git a/QA/tests/pspw_qmmm/pspw_qmmm.nw b/QA/tests/pspw_qmmm/pspw_qmmm.nw index 2735495606..23d18e1598 100644 --- a/QA/tests/pspw_qmmm/pspw_qmmm.nw +++ b/QA/tests/pspw_qmmm/pspw_qmmm.nw @@ -1,3 +1,4 @@ +echo title "water dimer - aperiodic cubic cell" start water2psp diff --git a/QA/tests/pspw_stress/pspw_stress.nw b/QA/tests/pspw_stress/pspw_stress.nw index cb44f688e4..7dad99831e 100644 --- a/QA/tests/pspw_stress/pspw_stress.nw +++ b/QA/tests/pspw_stress/pspw_stress.nw @@ -1,3 +1,4 @@ +echo title "testing unit cell optimization" start SiC.stress diff --git a/QA/tests/qmmm_freq/qmmm_freq.nw b/QA/tests/qmmm_freq/qmmm_freq.nw index f8170e5465..0f67c9b7ad 100644 --- a/QA/tests/qmmm_freq/qmmm_freq.nw +++ b/QA/tests/qmmm_freq/qmmm_freq.nw @@ -1,3 +1,4 @@ +echo memory total 500 Mb start nacl diff --git a/QA/tests/qmmm_grad0/qmmm_grad0.nw b/QA/tests/qmmm_grad0/qmmm_grad0.nw index 594ef9a024..6d134947d5 100644 --- a/QA/tests/qmmm_grad0/qmmm_grad0.nw +++ b/QA/tests/qmmm_grad0/qmmm_grad0.nw @@ -1,3 +1,4 @@ +echo Title "QM/MM Ala-Ser-Ala: Ser sidechain in QM" memory noverify heap 25 mb stack 86 mb global 86 mb diff --git a/QA/tests/qmmm_opt0/qmmm_opt0.nw b/QA/tests/qmmm_opt0/qmmm_opt0.nw index 7950a54d6e..c7a0fb0d53 100644 --- a/QA/tests/qmmm_opt0/qmmm_opt0.nw +++ b/QA/tests/qmmm_opt0/qmmm_opt0.nw @@ -1,3 +1,4 @@ +echo memory total 800 Mb start asa diff --git a/QA/tests/rimp2_ne/rimp2_ne.out b/QA/tests/rimp2_ne/rimp2_ne.out index 8b8c296e80..4ff6a2f6f7 100644 --- a/QA/tests/rimp2_ne/rimp2_ne.out +++ b/QA/tests/rimp2_ne/rimp2_ne.out @@ -1,11 +1,4 @@ argument 1 = rimp2_ne.nw - argument 2 = -master - argument 3 = terlingua.emsl.pnl.gov - argument 4 = 2566 - argument 5 = 1 - argument 6 = 2 - argument 7 = 0 - argument 8 = 0 @@ -54,86 +47,51 @@ task rimp2 - Northwest Computational Chemistry Package (NWChem) 3.3.1 - -------------------------------------------------------- + Northwest Computational Chemistry Package (NWChem) 6.0 + ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = terlingua - program = /usr/people/d3j191/nwchem/bin/SGITFP_R12000/nwchem - date = Thu Jun 1 20:45:23 2000 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:21:23 2010 - compiled = Thu Jun 1 20:00:32 PDT 2000 - source = /usr/people/d3j191/nwchem + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = rimp2_ne.nw prefix = ne2. - data base = ./ne2.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ne2.db status = startup - nproc = 2 + nproc = 4 time left = -1s @@ -141,19 +99,19 @@ task rimp2 Memory information ------------------ - heap = 2949121 doubles = 23.6 Mbytes - stack = 2949121 doubles = 23.6 Mbytes - global = 5898240 doubles = 47.2 Mbytes (distinct from heap & stack) - total = 11796482 doubles = 94.4 Mbytes - verify = yes - hardfail = no + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - 0 permanent = . - 0 scratch = . + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir @@ -162,17 +120,27 @@ task rimp2 ------------------- - ne dimer test for 3c integral bug - --------------------------------- - + ne dimer test for 3c integral bug + --------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) + ORDER OF PRIMARY AXIS IS BEING SET TO 4 + D4H symmetry detected ------ auto-z ------ + 1 autoz failed with cvr_scaling = 1.2 changing to 1.3 + 2 autoz failed with cvr_scaling = 1.3 changing to 1.4 + 3 autoz failed with cvr_scaling = 1.4 changing to 1.5 + 4 autoz failed with cvr_scaling = 1.5 changing to 1.6 + 5 autoz failed with cvr_scaling = 1.6 changing to 1.7 + + AUTOZ failed to generate good internal coordinates. + Cartesian coordinates will be used in optimizations. + Geometry "geometry" -> "" @@ -199,29 +167,29 @@ task rimp2 ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 + Symmetry information + -------------------- + + Group name D4h + Group number 28 + Group order 16 + No. of unique centers 1 + + Symmetry unique atoms + + 1 - Z-matrix (autoz) - -------- - - Units are Angstrom for bonds and degrees for angles - - Type Name I J K L M Value - ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 2.70000 - - ============================================================================== - internuclear distances - ------------------------------------------------------------------------------ - center one | center two | atomic units | angstroms - ------------------------------------------------------------------------------ - 2 Ne | 1 Ne | 5.10226 | 2.70000 - ------------------------------------------------------------------------------ - number of included internuclear distances: 1 - ============================================================================== - - + XYZ format geometry + ------------------- + 2 + geometry + Ne 0.00000000 0.00000000 -1.35000000 + Ne 0.00000000 0.00000000 1.35000000 + library name resolved from: .nwchemrc + library file name is: + NWChem SCF Module ----------------- @@ -238,9 +206,9 @@ task rimp2 charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./ne2.movecs - use symmetry = F - symmetry adapt = F + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ne2.movecs + use symmetry = T + symmetry adapt = T Summary of "ao basis" -> "ao basis" (cartesian) @@ -250,8 +218,22 @@ task rimp2 Ne cc-pVTZ 10 35 4s3p2d1f + Symmetry analysis of basis + -------------------------- - Forming initial guess at 2.7s + a1g 13 + a1u 0 + a2g 0 + a2u 13 + b1g 3 + b1u 3 + b2g 3 + b2u 3 + eg 16 + eu 16 + + + Forming initial guess at 0.1s Superposition of Atomic Density Guess @@ -269,7 +251,23 @@ task rimp2 LUMO = 0.770571 - Starting SCF solution at 5.6s + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 a1g + 6 eu 7 eu 8 eg 9 eg 10 a2u + 11 a1g 12 a2u 13 a1g 14 eu 15 eu + 16 eg 17 eg 18 a2u 19 a1g 20 eu + + + Starting SCF solution at 0.2s @@ -277,37 +275,56 @@ task rimp2 Quadratically convergent ROHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- - Integral file = ./ne2.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ne2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 50 Max. records in file = 2114 + Max. records in memory = 3 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 1.444D+04 #integrals = 3.412D+05 #direct = 0.0% #cached =100.0% + #quartets = 9.926D+03 #integrals = 2.444D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -257.0637757472 8.71D-03 3.24D-03 6.0 - 2 -257.0637786373 2.20D-05 1.08D-05 6.5 + 1 -257.0637757470 8.71D-03 3.24D-03 0.2 + 2 -257.0637786364 1.53D-05 4.28D-06 0.3 Final RHF results ------------------ - Total SCF energy = -257.063778637310 - One-electron energy = -404.389600170438 - Two-electron energy = 127.726664162768 + Total SCF energy = -257.063778636411 + One-electron energy = -404.389600163116 + Two-electron energy = 127.726664156346 Nuclear repulsion energy = 19.599157370359 - Time for solution = 3.4s + Time for solution = 0.2s + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a2u 2 a1g 3 a1g 4 a2u 5 a1g + 6 eu 7 eu 8 eg 9 eg 10 a2u + 11 a1g 12 a2u 13 a1g 14 eu 15 eu + 16 eg 17 eg 18 a2u 19 a1g 20 eu + Final eigenvalues ----------------- @@ -336,174 +353,183 @@ task rimp2 ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 2 Occ=2.000000D+00 E=-3.276971D+01 - MO Center= 3.1D-17, 7.8D-18, 4.9D-08, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-3.276971D+01 Symmetry=a1g + MO Center= -1.2D-21, -1.2D-19, 3.5D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.686359 2 Ne s 1 0.686359 1 Ne s - Vector 3 Occ=2.000000D+00 E=-1.928535D+00 - MO Center= -2.8D-16, -7.2D-17, -2.5D-11, r^2= 2.1D+00 + Vector 3 Occ=2.000000D+00 E=-1.928535D+00 Symmetry=a1g + MO Center= -7.3D-38, -7.0D-36, -5.4D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.413076 1 Ne s 37 0.413076 2 Ne s - 4 0.258483 1 Ne s 39 0.258483 2 Ne s + 39 0.258483 2 Ne s 4 0.258483 1 Ne s - Vector 4 Occ=2.000000D+00 E=-1.926287D+00 - MO Center= 2.0D-16, 1.2D-16, 2.5D-11, r^2= 2.1D+00 + Vector 4 Occ=2.000000D+00 E=-1.926287D+00 Symmetry=a2u + MO Center= -1.7D-16, -1.9D-16, -1.3D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 37 0.413268 2 Ne s 2 -0.413268 1 Ne s - 39 0.255459 2 Ne s 4 -0.255459 1 Ne s + 2 0.413268 1 Ne s 37 -0.413268 2 Ne s + 4 0.255459 1 Ne s 39 -0.255459 2 Ne s - Vector 5 Occ=2.000000D+00 E=-8.548851D-01 - MO Center= 4.1D-17, 7.3D-17, 1.6D-12, r^2= 2.1D+00 + Vector 5 Occ=2.000000D+00 E=-8.548851D-01 Symmetry=a1g + MO Center= -5.1D-21, -7.2D-22, 1.4D-15, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.334821 2 Ne pz 10 -0.334821 1 Ne pz - 42 0.284078 2 Ne pz 7 -0.284078 1 Ne pz - 48 0.236686 2 Ne pz 13 -0.236686 1 Ne pz + 10 0.334821 1 Ne pz 45 -0.334821 2 Ne pz + 7 0.284078 1 Ne pz 42 -0.284078 2 Ne pz + 48 -0.236686 2 Ne pz 13 0.236686 1 Ne pz - Vector 6 Occ=2.000000D+00 E=-8.469796D-01 - MO Center= -9.1D-17, -1.3D-16, 1.4D-11, r^2= 2.2D+00 + Vector 6 Occ=2.000000D+00 E=-8.469796D-01 Symmetry=eu + MO Center= 2.2D-20, 3.8D-21, 6.0D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.272539 2 Ne py 9 0.272539 1 Ne py - 41 0.231853 2 Ne py 6 0.231853 1 Ne py - 43 0.197869 2 Ne px 8 0.197869 1 Ne px - 47 0.192149 2 Ne py 12 0.192149 1 Ne py - 40 0.168330 2 Ne px 5 0.168330 1 Ne px + 8 0.332009 1 Ne px 43 0.332009 2 Ne px + 40 0.282445 2 Ne px 5 0.282445 1 Ne px + 11 0.234076 1 Ne px 46 0.234076 2 Ne px - Vector 7 Occ=2.000000D+00 E=-8.469796D-01 - MO Center= 2.4D-16, -7.7D-17, 1.5D-11, r^2= 2.2D+00 + Vector 7 Occ=2.000000D+00 E=-8.469796D-01 Symmetry=eu + MO Center= -9.0D-17, 3.3D-16, 2.7D-12, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.272539 2 Ne px 8 0.272539 1 Ne px - 40 0.231853 2 Ne px 5 0.231853 1 Ne px - 44 -0.197869 2 Ne py 9 -0.197869 1 Ne py - 46 0.192149 2 Ne px 11 0.192149 1 Ne px - 41 -0.168330 2 Ne py 6 -0.168330 1 Ne py + 44 0.332009 2 Ne py 9 0.332009 1 Ne py + 41 0.282445 2 Ne py 6 0.282445 1 Ne py + 47 0.234076 2 Ne py 12 0.234076 1 Ne py - Vector 8 Occ=2.000000D+00 E=-8.443352D-01 - MO Center= -1.3D-16, 1.3D-17, -1.6D-11, r^2= 2.2D+00 + Vector 8 Occ=2.000000D+00 E=-8.443352D-01 Symmetry=eg + MO Center= 1.4D-16, 2.1D-16, -1.7D-13, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.335752 1 Ne px 43 -0.335752 2 Ne px - 5 0.283321 1 Ne px 40 -0.283321 2 Ne px - 11 0.232476 1 Ne px 46 -0.232476 2 Ne px + 9 0.282616 1 Ne py 44 -0.282616 2 Ne py + 6 0.238483 1 Ne py 41 -0.238483 2 Ne py + 12 0.195684 1 Ne py 47 -0.195684 2 Ne py + 43 -0.189427 2 Ne px 8 0.189427 1 Ne px + 40 -0.159847 2 Ne px 5 0.159847 1 Ne px - Vector 9 Occ=2.000000D+00 E=-8.443352D-01 - MO Center= 6.8D-17, -1.6D-16, -1.3D-11, r^2= 2.2D+00 + Vector 9 Occ=2.000000D+00 E=-8.443352D-01 Symmetry=eg + MO Center= 2.9D-17, -2.0D-17, -2.5D-12, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.335752 1 Ne py 44 -0.335752 2 Ne py - 6 0.283321 1 Ne py 41 -0.283321 2 Ne py - 12 0.232476 1 Ne py 47 -0.232476 2 Ne py + 8 0.282616 1 Ne px 43 -0.282616 2 Ne px + 5 0.238483 1 Ne px 40 -0.238483 2 Ne px + 11 0.195684 1 Ne px 46 -0.195684 2 Ne px + 9 -0.189427 1 Ne py 44 0.189427 2 Ne py + 6 -0.159847 1 Ne py 41 0.159847 2 Ne py - Vector 10 Occ=2.000000D+00 E=-8.363830D-01 - MO Center= -5.3D-18, -7.4D-18, -1.6D-12, r^2= 2.2D+00 + Vector 10 Occ=2.000000D+00 E=-8.363829D-01 Symmetry=a2u + MO Center= -2.0D-22, 1.3D-22, 2.7D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.343183 1 Ne pz 45 0.343183 2 Ne pz 7 0.289451 1 Ne pz 42 0.289451 2 Ne pz - 13 0.235513 1 Ne pz 48 0.235513 2 Ne pz + 48 0.235513 2 Ne pz 13 0.235513 1 Ne pz - Vector 11 Occ=0.000000D+00 E= 7.700783D-01 - MO Center= -8.0D-17, 3.0D-16, 3.4D-12, r^2= 1.5D+00 + Vector 11 Occ=0.000000D+00 E= 7.700783D-01 Symmetry=a1g + MO Center= 4.9D-17, -2.8D-16, 1.7D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.673920 2 Ne s 4 1.673920 1 Ne s - 55 -0.527170 2 Ne dxx 58 -0.527170 2 Ne dyy - 20 -0.527170 1 Ne dxx 23 -0.527170 1 Ne dyy - 60 -0.507838 2 Ne dzz 25 -0.507838 1 Ne dzz - 10 -0.470746 1 Ne pz 45 0.470746 2 Ne pz + 39 1.673919 2 Ne s 4 1.673919 1 Ne s + 23 -0.527169 1 Ne dyy 20 -0.527169 1 Ne dxx + 55 -0.527169 2 Ne dxx 58 -0.527169 2 Ne dyy + 25 -0.507837 1 Ne dzz 60 -0.507837 2 Ne dzz + 45 0.470748 2 Ne pz 10 -0.470748 1 Ne pz - Vector 12 Occ=0.000000D+00 E= 9.067322D-01 - MO Center= 1.2D-16, 5.1D-16, 8.7D-12, r^2= 4.1D+00 + Vector 12 Occ=0.000000D+00 E= 9.067318D-01 Symmetry=a2u + MO Center= -8.5D-22, 5.7D-22, 1.8D-15, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.893589 2 Ne s 4 -1.893589 1 Ne s - 60 -0.571760 2 Ne dzz 25 0.571760 1 Ne dzz - 55 -0.568794 2 Ne dxx 58 -0.568794 2 Ne dyy - 20 0.568794 1 Ne dxx 23 0.568794 1 Ne dyy - 38 -0.500887 2 Ne s 3 0.500887 1 Ne s + 39 -1.893590 2 Ne s 4 1.893590 1 Ne s + 60 0.571760 2 Ne dzz 25 -0.571760 1 Ne dzz + 58 0.568794 2 Ne dyy 55 0.568794 2 Ne dxx + 23 -0.568794 1 Ne dyy 20 -0.568794 1 Ne dxx + 38 0.500887 2 Ne s 3 -0.500887 1 Ne s - Vector 13 Occ=0.000000D+00 E= 9.624229D-01 - MO Center= 3.2D-16, 1.1D-15, -1.2D-11, r^2= 4.4D+00 + Vector 13 Occ=0.000000D+00 E= 9.624232D-01 Symmetry=a1g + MO Center= 9.0D-16, -1.7D-17, -7.4D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.134857 1 Ne s 39 1.134857 2 Ne s - 10 0.748444 1 Ne pz 45 -0.748444 2 Ne pz - 13 -0.744006 1 Ne pz 48 0.744006 2 Ne pz - 25 -0.349210 1 Ne dzz 60 -0.349210 2 Ne dzz - 20 -0.336084 1 Ne dxx 23 -0.336084 1 Ne dyy + 39 1.134859 2 Ne s 4 1.134859 1 Ne s + 10 0.748443 1 Ne pz 45 -0.748443 2 Ne pz + 13 -0.744005 1 Ne pz 48 0.744005 2 Ne pz + 60 -0.349211 2 Ne dzz 25 -0.349211 1 Ne dzz + 55 -0.336085 2 Ne dxx 58 -0.336085 2 Ne dyy - Vector 14 Occ=0.000000D+00 E= 9.981130D-01 - MO Center= -3.6D-17, -1.0D-17, 3.1D-12, r^2= 3.0D+00 + Vector 14 Occ=0.000000D+00 E= 9.981131D-01 Symmetry=eu + MO Center= -8.8D-16, -9.9D-17, 4.2D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 0.901412 2 Ne px 11 0.901412 1 Ne px - 43 -0.895938 2 Ne px 8 -0.895938 1 Ne px - 66 0.203761 2 Ne fxzz 31 0.203761 1 Ne fxzz - 61 0.203337 2 Ne fxxx 26 0.203337 1 Ne fxxx - 64 0.203337 2 Ne fxyy 29 0.203337 1 Ne fxyy + 46 0.910626 2 Ne px 11 0.910626 1 Ne px + 43 -0.905096 2 Ne px 8 -0.905096 1 Ne px + 66 0.205843 2 Ne fxzz 31 0.205843 1 Ne fxzz + 61 0.205415 2 Ne fxxx 26 0.205415 1 Ne fxxx + 29 0.205415 1 Ne fxyy 64 0.205415 2 Ne fxyy - Vector 15 Occ=0.000000D+00 E= 9.981130D-01 - MO Center= 2.4D-16, -1.4D-15, 2.8D-12, r^2= 3.0D+00 + Vector 15 Occ=0.000000D+00 E= 9.981131D-01 Symmetry=eu + MO Center= -5.7D-18, 5.0D-17, -3.5D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.901412 2 Ne py 12 0.901412 1 Ne py - 44 -0.895938 2 Ne py 9 -0.895938 1 Ne py - 69 0.203761 2 Ne fyzz 34 0.203761 1 Ne fyzz - 67 0.203337 2 Ne fyyy 32 0.203337 1 Ne fyyy - 62 0.203337 2 Ne fxxy 27 0.203337 1 Ne fxxy + 12 0.910626 1 Ne py 47 0.910626 2 Ne py + 44 -0.905096 2 Ne py 9 -0.905096 1 Ne py + 69 0.205843 2 Ne fyzz 34 0.205843 1 Ne fyzz + 67 0.205415 2 Ne fyyy 32 0.205415 1 Ne fyyy + 27 0.205415 1 Ne fxxy 62 0.205415 2 Ne fxxy - Vector 16 Occ=0.000000D+00 E= 1.059497D+00 - MO Center= -2.6D-16, -1.6D-16, -3.0D-12, r^2= 3.1D+00 + Vector 16 Occ=0.000000D+00 E= 1.059497D+00 Symmetry=eg + MO Center= -2.4D-20, -3.5D-18, 2.6D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.800814 1 Ne px 46 -0.800814 2 Ne px - 8 -0.771908 1 Ne px 43 0.771908 2 Ne px - 12 0.480113 1 Ne py 47 -0.480113 2 Ne py - 9 -0.462783 1 Ne py 44 0.462783 2 Ne py - 26 0.171870 1 Ne fxxx 61 -0.171870 2 Ne fxxx + 47 0.933685 2 Ne py 12 -0.933685 1 Ne py + 9 0.899983 1 Ne py 44 -0.899983 2 Ne py + 32 -0.200387 1 Ne fyyy 67 0.200387 2 Ne fyyy + 27 -0.200387 1 Ne fxxy 62 0.200387 2 Ne fxxy + 34 -0.199938 1 Ne fyzz 69 0.199938 2 Ne fyzz - Vector 17 Occ=0.000000D+00 E= 1.059497D+00 - MO Center= 2.1D-16, 1.8D-16, -2.9D-12, r^2= 3.1D+00 + Vector 17 Occ=0.000000D+00 E= 1.059497D+00 Symmetry=eg + MO Center= 3.1D-16, -1.7D-16, -4.2D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.800814 1 Ne py 47 -0.800814 2 Ne py - 9 -0.771908 1 Ne py 44 0.771908 2 Ne py - 11 -0.480113 1 Ne px 46 0.480113 2 Ne px - 8 0.462783 1 Ne px 43 -0.462783 2 Ne px - 32 0.171870 1 Ne fyyy 67 -0.171870 2 Ne fyyy + 11 0.933685 1 Ne px 46 -0.933685 2 Ne px + 8 -0.899983 1 Ne px 43 0.899983 2 Ne px + 26 0.200387 1 Ne fxxx 61 -0.200387 2 Ne fxxx + 29 0.200387 1 Ne fxyy 64 -0.200387 2 Ne fxyy + 31 0.199938 1 Ne fxzz 66 -0.199938 2 Ne fxzz - Vector 18 Occ=0.000000D+00 E= 1.265582D+00 - MO Center= 6.9D-17, -2.8D-16, -2.0D-13, r^2= 2.3D+00 + Vector 18 Occ=0.000000D+00 E= 1.265582D+00 Symmetry=a2u + MO Center= -2.5D-16, 1.8D-18, 6.7D-15, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 13 0.940985 1 Ne pz 48 0.940985 2 Ne pz - 4 0.833303 1 Ne s 39 -0.833303 2 Ne s - 45 -0.822676 2 Ne pz 10 -0.822676 1 Ne pz - 60 0.253847 2 Ne dzz 25 -0.253847 1 Ne dzz - 38 0.212874 2 Ne s 3 -0.212874 1 Ne s + 48 0.940985 2 Ne pz 13 0.940985 1 Ne pz + 4 0.833304 1 Ne s 39 -0.833304 2 Ne s + 45 -0.822675 2 Ne pz 10 -0.822675 1 Ne pz + 25 -0.253847 1 Ne dzz 60 0.253847 2 Ne dzz + 3 -0.212874 1 Ne s 38 0.212874 2 Ne s - Vector 19 Occ=0.000000D+00 E= 2.813215D+00 - MO Center= 6.9D-15, 3.1D-15, 2.4D-12, r^2= 2.3D+00 + Vector 19 Occ=0.000000D+00 E= 2.813215D+00 Symmetry=a1g + MO Center= -2.1D-18, 1.3D-17, 3.8D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.689567 2 Ne dzz 25 0.689567 1 Ne dzz - 58 -0.373865 2 Ne dyy 23 -0.373865 1 Ne dyy - 55 -0.373865 2 Ne dxx 20 -0.373865 1 Ne dxx + 25 0.689565 1 Ne dzz 60 0.689565 2 Ne dzz + 58 -0.373867 2 Ne dyy 55 -0.373867 2 Ne dxx + 20 -0.373867 1 Ne dxx 23 -0.373867 1 Ne dyy - Vector 20 Occ=0.000000D+00 E= 2.813671D+00 - MO Center= 6.5D-15, 4.6D-15, -2.6D-12, r^2= 2.3D+00 + Vector 20 Occ=0.000000D+00 E= 2.813671D+00 Symmetry=eu + MO Center= -2.6D-14, -9.4D-15, 1.8D-12, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 24 0.882549 1 Ne dyz 59 -0.882549 2 Ne dyz - 22 0.855396 1 Ne dxz 57 -0.855396 2 Ne dxz + 57 1.224329 2 Ne dxz 22 -1.224329 1 Ne dxz + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 260.232183376187 0.000000000000 0.000000000000 + 0.000000000000 260.232183376187 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + Mulliken analysis of the total density -------------------------------------- @@ -531,16 +557,19 @@ task rimp2 2 0 0 2 -6.177903 0.000000 130.165294 - Parallel integral file used 9 records with 0 large values + Parallel integral file used 8 records with 0 large values - Task times cpu: 5.9s wall: 8.8s + Task times cpu: 0.3s wall: 0.4s NWChem Input Module ------------------- + library name resolved from: .nwchemrc + library file name is: + NWChem SCF Module ----------------- @@ -556,10 +585,10 @@ task rimp2 open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./ne2.movecs - output vectors = ./ne2.movecs - use symmetry = F - symmetry adapt = F + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ne2.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ne2.movecs + use symmetry = T + symmetry adapt = T Summary of "ao basis" -> "ao basis" (cartesian) @@ -569,11 +598,22 @@ task rimp2 Ne cc-pVTZ 10 35 4s3p2d1f + Symmetry analysis of basis + -------------------------- - Forming initial guess at 12.1s + a1g 13 + a1u 0 + a2g 0 + a2u 13 + b1g 3 + b1u 3 + b2g 3 + b2u 3 + eg 16 + eu 16 - Read molecular orbitals from ./ne2.movecs + Forming initial guess at 0.4s Loading old vectors from job with title : @@ -581,7 +621,23 @@ task rimp2 ne dimer test for 3c integral bug - Starting SCF solution at 12.2s + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a2u 2 a1g 3 a1g 4 a2u 5 a1g + 6 eu 7 eu 8 eg 9 eg 10 a2u + 11 a1g 12 a2u 13 a1g 14 eu 15 eu + 16 eg 17 eg 18 a2u 19 a1g 20 eu + + + Starting SCF solution at 0.4s @@ -589,37 +645,56 @@ ne dimer test for 3c integral bug Quadratically convergent ROHF Convergence threshold : 1.000E-06 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-08 ---------------------------------------------- - Integral file = ./ne2.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ne2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 50 Max. records in file = 2115 + Max. records in memory = 3 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 1.444D+04 #integrals = 3.412D+05 #direct = 0.0% #cached =100.0% + #quartets = 9.926D+03 #integrals = 2.444D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -257.0637786859 1.36D-05 4.41D-06 11.1 - 2 -257.0637786859 9.19D-09 2.88D-09 11.6 + 1 -257.0637786860 1.36D-05 4.40D-06 0.5 + 2 -257.0637786860 9.22D-09 3.18D-09 0.5 Final RHF results ------------------ - Total SCF energy = -257.063778685888 - One-electron energy = -404.389604974700 - Two-electron energy = 127.726668918453 + Total SCF energy = -257.063778685958 + One-electron energy = -404.389604978765 + Two-electron energy = 127.726668922447 Nuclear repulsion energy = 19.599157370359 - Time for solution = 3.5s + Time for solution = 0.2s + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a2u 2 a1g 3 a1g 4 a2u 5 a1g + 6 eu 7 eu 8 eg 9 eg 10 a2u + 11 a1g 12 a2u 13 a1g 14 eu 15 eu + 16 eg 17 eg 18 a2u 19 a1g 20 eu + Final eigenvalues ----------------- @@ -648,170 +723,179 @@ ne dimer test for 3c integral bug ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 2 Occ=2.000000D+00 E=-3.276971D+01 - MO Center= 5.6D-18, -7.1D-18, 2.7D-08, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-3.276971D+01 Symmetry=a1g + MO Center= -1.2D-21, -1.2D-19, 6.4D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.686359 2 Ne s 1 0.686359 1 Ne s - Vector 3 Occ=2.000000D+00 E=-1.928535D+00 - MO Center= 4.1D-16, 1.7D-16, -2.9D-11, r^2= 2.1D+00 + Vector 3 Occ=2.000000D+00 E=-1.928535D+00 Symmetry=a1g + MO Center= -4.3D-23, 2.5D-22, -2.1D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.413077 1 Ne s 37 0.413077 2 Ne s - 4 0.258482 1 Ne s 39 0.258482 2 Ne s + 39 0.258482 2 Ne s 4 0.258482 1 Ne s - Vector 4 Occ=2.000000D+00 E=-1.926287D+00 - MO Center= -4.7D-17, -6.9D-16, 2.9D-11, r^2= 2.1D+00 + Vector 4 Occ=2.000000D+00 E=-1.926287D+00 Symmetry=a2u + MO Center= 6.3D-38, -3.3D-37, 2.2D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.413268 2 Ne s 2 -0.413268 1 Ne s - 39 0.255459 2 Ne s 4 -0.255459 1 Ne s + 4 -0.255459 1 Ne s 39 0.255459 2 Ne s - Vector 5 Occ=2.000000D+00 E=-8.548848D-01 - MO Center= -4.1D-17, 7.5D-17, 1.5D-12, r^2= 2.1D+00 + Vector 5 Occ=2.000000D+00 E=-8.548848D-01 Symmetry=a1g + MO Center= -5.1D-21, -7.2D-22, 3.1D-17, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.334821 2 Ne pz 10 -0.334821 1 Ne pz - 42 0.284078 2 Ne pz 7 -0.284078 1 Ne pz - 48 0.236686 2 Ne pz 13 -0.236686 1 Ne pz + 10 0.334821 1 Ne pz 45 -0.334821 2 Ne pz + 7 0.284078 1 Ne pz 42 -0.284078 2 Ne pz + 48 -0.236686 2 Ne pz 13 0.236686 1 Ne pz - Vector 6 Occ=2.000000D+00 E=-8.469794D-01 - MO Center= -1.4D-16, -1.7D-16, 1.0D-11, r^2= 2.2D+00 + Vector 6 Occ=2.000000D+00 E=-8.469794D-01 Symmetry=eu + MO Center= -9.0D-17, 3.3D-16, 2.7D-12, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.329902 2 Ne px 8 0.329902 1 Ne px - 40 0.280653 2 Ne px 5 0.280653 1 Ne px - 46 0.232591 2 Ne px 11 0.232591 1 Ne px + 44 0.332009 2 Ne py 9 0.332009 1 Ne py + 41 0.282445 2 Ne py 6 0.282445 1 Ne py + 47 0.234076 2 Ne py 12 0.234076 1 Ne py - Vector 7 Occ=2.000000D+00 E=-8.469794D-01 - MO Center= -3.2D-17, -1.7D-16, 1.1D-11, r^2= 2.2D+00 + Vector 7 Occ=2.000000D+00 E=-8.469794D-01 Symmetry=eu + MO Center= -2.1D-19, -7.2D-20, -3.3D-19, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.329902 2 Ne py 9 0.329902 1 Ne py - 41 0.280653 2 Ne py 6 0.280653 1 Ne py - 47 0.232591 2 Ne py 12 0.232591 1 Ne py + 8 0.332009 1 Ne px 43 0.332009 2 Ne px + 40 0.282445 2 Ne px 5 0.282445 1 Ne px + 11 0.234076 1 Ne px 46 0.234076 2 Ne px - Vector 8 Occ=2.000000D+00 E=-8.443350D-01 - MO Center= 2.7D-16, 7.0D-16, -1.1D-11, r^2= 2.2D+00 + Vector 8 Occ=2.000000D+00 E=-8.443350D-01 Symmetry=eg + MO Center= 3.3D-22, 6.5D-23, 6.4D-14, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.319668 1 Ne py 44 -0.319668 2 Ne py - 6 0.269748 1 Ne py 41 -0.269748 2 Ne py - 12 0.221339 1 Ne py 47 -0.221339 2 Ne py + 8 0.333786 1 Ne px 43 -0.333786 2 Ne px + 5 0.281661 1 Ne px 40 -0.281661 2 Ne px + 11 0.231114 1 Ne px 46 -0.231114 2 Ne px - Vector 9 Occ=2.000000D+00 E=-8.443350D-01 - MO Center= -2.6D-16, -1.5D-17, -1.1D-11, r^2= 2.2D+00 + Vector 9 Occ=2.000000D+00 E=-8.443350D-01 Symmetry=eg + MO Center= -3.4D-22, 1.7D-21, -2.8D-12, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.319668 1 Ne px 43 -0.319668 2 Ne px - 5 0.269748 1 Ne px 40 -0.269748 2 Ne px - 11 0.221339 1 Ne px 46 -0.221339 2 Ne px + 9 0.333786 1 Ne py 44 -0.333786 2 Ne py + 6 0.281661 1 Ne py 41 -0.281661 2 Ne py + 12 0.231114 1 Ne py 47 -0.231114 2 Ne py - Vector 10 Occ=2.000000D+00 E=-8.363825D-01 - MO Center= -8.1D-18, -2.7D-18, -1.5D-12, r^2= 2.2D+00 + Vector 10 Occ=2.000000D+00 E=-8.363825D-01 Symmetry=a2u + MO Center= -2.7D-27, -4.0D-27, 1.4D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.343183 1 Ne pz 45 0.343183 2 Ne pz - 7 0.289451 1 Ne pz 42 0.289451 2 Ne pz - 13 0.235513 1 Ne pz 48 0.235513 2 Ne pz + 42 0.289451 2 Ne pz 7 0.289451 1 Ne pz + 48 0.235513 2 Ne pz 13 0.235513 1 Ne pz - Vector 11 Occ=0.000000D+00 E= 7.700786D-01 - MO Center= -9.9D-17, 1.7D-16, 3.7D-12, r^2= 1.5D+00 + Vector 11 Occ=0.000000D+00 E= 7.700786D-01 Symmetry=a1g + MO Center= 4.9D-17, -2.8D-16, -3.3D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.673917 2 Ne s 4 1.673917 1 Ne s + 4 1.673917 1 Ne s 39 1.673917 2 Ne s + 23 -0.527168 1 Ne dyy 20 -0.527168 1 Ne dxx 55 -0.527168 2 Ne dxx 58 -0.527168 2 Ne dyy - 20 -0.527168 1 Ne dxx 23 -0.527168 1 Ne dyy - 60 -0.507836 2 Ne dzz 25 -0.507836 1 Ne dzz - 10 -0.470750 1 Ne pz 45 0.470750 2 Ne pz + 25 -0.507836 1 Ne dzz 60 -0.507836 2 Ne dzz + 45 0.470750 2 Ne pz 10 -0.470750 1 Ne pz - Vector 12 Occ=0.000000D+00 E= 9.067313D-01 - MO Center= -9.6D-17, 2.9D-16, 9.1D-12, r^2= 4.1D+00 + Vector 12 Occ=0.000000D+00 E= 9.067313D-01 Symmetry=a2u + MO Center= -1.2D-30, 4.3D-29, -1.2D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.893591 2 Ne s 4 -1.893591 1 Ne s - 60 -0.571761 2 Ne dzz 25 0.571761 1 Ne dzz - 55 -0.568795 2 Ne dxx 58 -0.568795 2 Ne dyy - 20 0.568795 1 Ne dxx 23 0.568795 1 Ne dyy - 38 -0.500887 2 Ne s 3 0.500887 1 Ne s + 4 1.893591 1 Ne s 39 -1.893591 2 Ne s + 25 -0.571761 1 Ne dzz 60 0.571761 2 Ne dzz + 23 -0.568795 1 Ne dyy 20 -0.568795 1 Ne dxx + 58 0.568795 2 Ne dyy 55 0.568795 2 Ne dxx + 3 -0.500887 1 Ne s 38 0.500887 2 Ne s - Vector 13 Occ=0.000000D+00 E= 9.624234D-01 - MO Center= 6.9D-19, 2.9D-16, -1.3D-11, r^2= 4.4D+00 + Vector 13 Occ=0.000000D+00 E= 9.624233D-01 Symmetry=a1g + MO Center= 1.1D-17, -6.6D-17, -1.7D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 1.134860 1 Ne s 39 1.134860 2 Ne s 10 0.748443 1 Ne pz 45 -0.748443 2 Ne pz 13 -0.744005 1 Ne pz 48 0.744005 2 Ne pz 25 -0.349211 1 Ne dzz 60 -0.349211 2 Ne dzz - 20 -0.336085 1 Ne dxx 23 -0.336085 1 Ne dyy + 23 -0.336085 1 Ne dyy 20 -0.336085 1 Ne dxx - Vector 14 Occ=0.000000D+00 E= 9.981132D-01 - MO Center= -2.4D-16, -6.5D-16, 3.0D-12, r^2= 3.0D+00 + Vector 14 Occ=0.000000D+00 E= 9.981132D-01 Symmetry=eu + MO Center= -3.9D-21, 1.1D-20, 1.2D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.694852 2 Ne py 12 0.694852 1 Ne py - 44 -0.690632 2 Ne py 9 -0.690632 1 Ne py - 46 0.597511 2 Ne px 11 0.597511 1 Ne px - 43 -0.593883 2 Ne px 8 -0.593883 1 Ne px - 69 0.157068 2 Ne fyzz 34 0.157068 1 Ne fyzz + 12 0.916359 1 Ne py 47 0.916359 2 Ne py + 44 -0.910794 2 Ne py 9 -0.910794 1 Ne py + 69 0.207139 2 Ne fyzz 34 0.207139 1 Ne fyzz + 62 0.206709 2 Ne fxxy 27 0.206709 1 Ne fxxy + 67 0.206709 2 Ne fyyy 32 0.206709 1 Ne fyyy - Vector 15 Occ=0.000000D+00 E= 9.981132D-01 - MO Center= 2.5D-16, -2.0D-16, 3.0D-12, r^2= 3.0D+00 + Vector 15 Occ=0.000000D+00 E= 9.981132D-01 Symmetry=eu + MO Center= 5.3D-21, -6.4D-23, 7.1D-17, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 0.694852 2 Ne px 11 0.694852 1 Ne px - 43 -0.690632 2 Ne px 8 -0.690632 1 Ne px - 47 -0.597511 2 Ne py 12 -0.597511 1 Ne py - 44 0.593883 2 Ne py 9 0.593883 1 Ne py - 66 0.157068 2 Ne fxzz 31 0.157068 1 Ne fxzz + 11 0.916359 1 Ne px 46 0.916359 2 Ne px + 43 -0.910794 2 Ne px 8 -0.910794 1 Ne px + 66 0.207139 2 Ne fxzz 31 0.207139 1 Ne fxzz + 64 0.206709 2 Ne fxyy 29 0.206709 1 Ne fxyy + 26 0.206709 1 Ne fxxx 61 0.206709 2 Ne fxxx - Vector 16 Occ=0.000000D+00 E= 1.059497D+00 - MO Center= -2.5D-17, -1.6D-16, -2.9D-12, r^2= 3.1D+00 + Vector 16 Occ=0.000000D+00 E= 1.059497D+00 Symmetry=eg + MO Center= 1.0D-28, -8.3D-31, -3.8D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.820876 1 Ne py 47 -0.820876 2 Ne py - 9 -0.791246 1 Ne py 44 0.791246 2 Ne py - 11 -0.444943 1 Ne px 46 0.444943 2 Ne px - 8 0.428883 1 Ne px 43 -0.428883 2 Ne px - 32 0.176176 1 Ne fyyy 67 -0.176176 2 Ne fyyy + 46 -0.933677 2 Ne px 11 0.933677 1 Ne px + 43 0.899975 2 Ne px 8 -0.899975 1 Ne px + 26 0.200385 1 Ne fxxx 61 -0.200385 2 Ne fxxx + 29 0.200385 1 Ne fxyy 64 -0.200385 2 Ne fxyy + 31 0.199936 1 Ne fxzz 66 -0.199936 2 Ne fxzz - Vector 17 Occ=0.000000D+00 E= 1.059497D+00 - MO Center= 2.7D-16, -3.5D-17, -3.1D-12, r^2= 3.1D+00 + Vector 17 Occ=0.000000D+00 E= 1.059497D+00 Symmetry=eg + MO Center= 8.9D-31, 1.1D-28, 2.0D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.820876 1 Ne px 46 -0.820876 2 Ne px - 8 -0.791246 1 Ne px 43 0.791246 2 Ne px - 12 0.444943 1 Ne py 47 -0.444943 2 Ne py - 9 -0.428883 1 Ne py 44 0.428883 2 Ne py - 26 0.176176 1 Ne fxxx 61 -0.176176 2 Ne fxxx + 47 0.933677 2 Ne py 12 -0.933677 1 Ne py + 9 0.899975 1 Ne py 44 -0.899975 2 Ne py + 32 -0.200385 1 Ne fyyy 67 0.200385 2 Ne fyyy + 62 0.200385 2 Ne fxxy 27 -0.200385 1 Ne fxxy + 34 -0.199936 1 Ne fyzz 69 0.199936 2 Ne fyzz - Vector 18 Occ=0.000000D+00 E= 1.265582D+00 - MO Center= 5.8D-17, -5.7D-17, -1.2D-13, r^2= 2.3D+00 + Vector 18 Occ=0.000000D+00 E= 1.265582D+00 Symmetry=a2u + MO Center= 5.5D-32, -1.1D-28, -3.4D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.940985 2 Ne pz 13 0.940985 1 Ne pz - 4 0.833303 1 Ne s 39 -0.833303 2 Ne s + 13 0.940985 1 Ne pz 48 0.940985 2 Ne pz + 39 -0.833303 2 Ne s 4 0.833303 1 Ne s 45 -0.822675 2 Ne pz 10 -0.822675 1 Ne pz 60 0.253847 2 Ne dzz 25 -0.253847 1 Ne dzz 38 0.212874 2 Ne s 3 -0.212874 1 Ne s - Vector 19 Occ=0.000000D+00 E= 2.813215D+00 - MO Center= 9.2D-16, -8.2D-16, 4.2D-13, r^2= 2.3D+00 + Vector 19 Occ=0.000000D+00 E= 2.813215D+00 Symmetry=a1g + MO Center= -2.1D-18, 1.3D-17, -5.0D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.689565 2 Ne dzz 25 0.689565 1 Ne dzz - 55 -0.373868 2 Ne dxx 20 -0.373868 1 Ne dxx - 23 -0.373868 1 Ne dyy 58 -0.373868 2 Ne dyy + 25 0.689565 1 Ne dzz 60 0.689565 2 Ne dzz + 20 -0.373868 1 Ne dxx 55 -0.373868 2 Ne dxx + 58 -0.373868 2 Ne dyy 23 -0.373868 1 Ne dyy - Vector 20 Occ=0.000000D+00 E= 2.813671D+00 - MO Center= -1.3D-15, 3.2D-16, 3.2D-12, r^2= 2.3D+00 + Vector 20 Occ=0.000000D+00 E= 2.813671D+00 Symmetry=eu + MO Center= -8.9D-16, 1.8D-15, 7.5D-14, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 1.120649 2 Ne dxz 22 -1.120649 1 Ne dxz - 24 0.504718 1 Ne dyz 59 -0.504718 2 Ne dyz + 59 1.228749 2 Ne dyz 24 -1.228749 1 Ne dyz + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 260.232183376187 0.000000000000 0.000000000000 + 0.000000000000 260.232183376187 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + Mulliken analysis of the total density -------------------------------------- @@ -839,7 +923,7 @@ ne dimer test for 3c integral bug 2 0 0 2 -6.177896 0.000000 130.165294 - Parallel integral file used 9 records with 0 large values + Parallel integral file used 8 records with 0 large values NWChem RI-MP2 Module -------------------- @@ -847,15 +931,11 @@ ne dimer test for 3c integral bug - - Read molecular orbitals from ./ne2.movecs - SCF Reference Information: - File: './ne2.movecs' + File: '/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ne2.movecs' Title: 'ne dimer test for 3c integral bug' Size (AOxMO): 70 x 70 Total Occ: 20.00 - RI-MP2 Calculation Information: Nr. of AO basis functions: 70 Nr. of fitting basis functions: 30 @@ -868,49 +948,52 @@ ne dimer test for 3c integral bug Threshold for Schwarz screening: 1.000E-09 Smallest eigenvalue retained in fit 1.000E-08 Base file name for MO integrals 'mo3cint' - Type of storage for MO integrals 'Fortran direct access files' + Type of storage for MO integrals 'EAF library' Transformation block size 10, requiring 1 integral passes. - XForm_3cInts: Completed 1: 10 pass. @Thu Jun 1 20:45:40 2000 + XForm_3cInts: Completed 1: 10 pass. @Mon Oct 25 15:21:24 2010 Energy evaluation using block sizes 10 10 - RIMP2_V_E2: Approx. ints. done ( 1: 10, 1: 10) @Thu Jun 1 20:45:40 2000 - RIMP2_V_E2: Copy to B done ( 1: 10, 1: 10) @Thu Jun 1 20:45:41 2000 - RIMP2_V_E2: Denominators done ( 1: 10, 1: 10) @Thu Jun 1 20:45:41 2000 - RIMP2_V_E2: Completed block ( 1: 10, 1: 10) @Thu Jun 1 20:45:41 2000 - ------------- - RI-MP2 energy - ------------- - Reference energy: -257.063778685887940 - Correlation energy: -0.597783723557900 - Total RI-MP2 energy: -257.661562409445820 + RIMP2_V_E2: Approx. ints. done ( 1: 10, 1: 10) @Mon Oct 25 15:21:24 2010 + RIMP2_V_E2: Copy to B done ( 1: 10, 1: 10) @Mon Oct 25 15:21:24 2010 + RIMP2_V_E2: Denominators done ( 1: 10, 1: 10) @Mon Oct 25 15:21:24 2010 + RIMP2_V_E2: Completed block ( 1: 10, 1: 10) @Mon Oct 25 15:21:24 2010 + + + ------------------------------------------- + SCF energy -257.063778685958 + Correlation energy -0.597783723514 + Total MP2 energy -257.661562409473 + ------------------------------------------- + ----------------------- Performance information ----------------------- - Timer overhead = 8.75D-06 seconds/call + Timer overhead = 3.00D-07 seconds/call - Nr. of calls CPU time (s) Wall time (s) - ------------------------- --------------------- --------------------- - Name Min Avg Max Min Avg Max Min Avg Max - Overall 1 1 1 5.9 5.9 5.9 7.7 7.7 7.7 - 3c integral xform. 1 1 1 0.58 0.58 0.58 0.62 0.62 0.62 - Energy 1 1 1 0.19 0.19 0.19 0.21 0.21 0.21 - 3c integral generati 1 1 1 0.54 0.54 0.54 0.58 0.58 0.58 - First 2/3 xform. 3 3 3 1.54E-02 1.55E-02 1.57E-02 1.57E-02 1.62E-02 1.68E-02 - Final 1/3 xform. 1 1 1 1.14E-02 1.17E-02 1.20E-02 1.23E-02 1.23E-02 1.23E-02 - Write 3c integrals 1 1 1 6.99E-03 7.05E-03 7.11E-03 7.12E-03 7.22E-03 7.33E-03 - Read 3c integrals 1 1 1 5.97E-03 6.04E-03 6.12E-03 6.07E-03 6.22E-03 6.37E-03 - Fitting basis xform 1 1 1 1.28E-02 1.68E-02 2.08E-02 0.17 0.17 0.17 - Schwarz init 1 1 1 0.19 0.23 0.26 0.34 0.34 0.34 - Form 4ci 1 1 1 0.11 0.11 0.11 0.11 0.11 0.11 - Form A & B 1 1 1 3.41E-02 3.71E-02 4.01E-02 4.60E-02 4.60E-02 4.60E-02 - Denominators 1 1 1 1.53E-02 1.55E-02 1.57E-02 1.88E-02 2.24E-02 2.59E-02 - Pair Energies 1 1 1 6.48E-03 1.01E-02 1.37E-02 7.23E-03 1.12E-02 1.52E-02 + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +Overall 1 1 1 0.26 0.28 0.29 0.35 0.35 0.35 0.35 0.0 0.0 0.0 +3c integr 1 1 1 7.00E-3 1.95E-2 2.70E-2 2.64E-2 2.64E-2 2.64E-2 2.64E-2 0.0 0.0 0.0 +Energy 1 1 1 6.00E-3 6.25E-3 7.00E-3 8.00E-3 8.00E-3 8.00E-3 8.00E-3 0.0 0.0 0.0 +3c integr 0 0 1 0.0 1.20E-2 2.40E-2 0.0 1.18E-2 2.39E-2 2.39E-2 0.0 0.0 0.0 +First 2/3 0 1 3 0.0 7.50E-4 2.00E-3 0.0 5.97E-4 1.20E-3 3.99E-4 0.0 0.0 0.0 +Final 1/3 1 1 1 0.0 0.0 0.0 6.59E-4 6.59E-4 6.60E-4 6.60E-4 0.0 0.0 0.0 +Write 3c 1 1 1 0.0 0.0 0.0 9.53E-7 1.08E-4 2.20E-4 2.20E-4 0.0 0.0 0.0 +Read 3c i 1 1 1 0.0 0.0 0.0 9.54E-7 5.20E-5 1.07E-4 1.07E-4 0.0 0.0 0.0 +Fitting b 1 1 1 1.00E-3 1.50E-3 2.00E-3 1.81E-3 1.81E-3 1.81E-3 1.81E-3 0.0 0.0 0.0 +Schwarz i 1 1 1 5.00E-3 7.25E-3 8.00E-3 8.00E-3 8.02E-3 8.04E-3 8.04E-3 0.0 0.0 0.0 +Form 4ci 1 1 1 3.00E-3 3.75E-3 4.00E-3 3.61E-3 3.61E-3 3.61E-3 3.61E-3 0.0 0.0 0.0 +Form A & 1 1 1 1.00E-3 1.75E-3 2.00E-3 1.72E-3 1.72E-3 1.72E-3 1.72E-3 0.0 0.0 0.0 +Denominat 1 1 1 0.0 0.0 0.0 8.28E-4 8.28E-4 8.28E-4 8.28E-4 0.0 0.0 0.0 +Pair Ener 1 1 1 0.0 0.0 0.0 9.06E-6 4.89E-4 8.73E-4 8.73E-4 0.0 0.0 0.0 - The average no. of pstat calls per process was 1.60D+01 with a timing overhead of 1.40D-04s + The average no. of pstat calls per process was 1.30D+01 + with a timing overhead of 3.90D-06s - Task times cpu: 6.0s wall: 7.9s + Task times cpu: 0.3s wall: 0.4s NWChem Input Module @@ -933,9 +1016,9 @@ ne dimer test for 3c integral bug charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./ne2.movecs - use symmetry = F - symmetry adapt = F + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ne2.movecs + use symmetry = T + symmetry adapt = T Summary of "ao basis" -> "ao basis" (cartesian) @@ -945,9 +1028,23 @@ ne dimer test for 3c integral bug Ne cc-pVTZ 10 35 4s3p2d1f + Symmetry analysis of basis + -------------------------- + + a1g 13 + a1u 0 + a2g 0 + a2u 13 + b1g 3 + b1u 3 + b2g 3 + b2u 3 + eg 16 + eu 16 + int_init: cando_txs set to always be F - Forming initial guess at 19.9s + Forming initial guess at 0.8s Superposition of Atomic Density Guess @@ -965,7 +1062,23 @@ ne dimer test for 3c integral bug LUMO = 0.770571 - Starting SCF solution at 23.3s + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a1g 2 a2u 3 a1g 4 a2u 5 a1g + 6 eu 7 eu 8 eg 9 eg 10 a2u + 11 a1g 12 a2u 13 a1g 14 eu 15 eu + 16 eg 17 eg 18 a2u 19 a1g 20 eu + + + Starting SCF solution at 0.9s @@ -973,38 +1086,57 @@ ne dimer test for 3c integral bug Quadratically convergent ROHF Convergence threshold : 1.000E-06 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-08 ---------------------------------------------- - Integral file = ./ne2.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ne2.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 50 Max. records in file = 2115 + Max. records in memory = 3 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 - #quartets = 1.444D+04 #integrals = 3.437D+05 #direct = 0.0% #cached =100.0% + #quartets = 9.926D+03 #integrals = 2.417D+05 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -257.0637757471 8.71D-03 3.24D-03 24.8 - 2 -257.0637786858 1.36D-05 4.41D-06 25.2 - 3 -257.0637786858 9.19D-09 2.63D-09 25.7 + 1 -257.0637757466 8.71D-03 3.24D-03 0.8 + 2 -257.0637786856 1.36D-05 4.40D-06 0.9 + 3 -257.0637786856 9.22D-09 2.56D-09 0.9 Final RHF results ------------------ - Total SCF energy = -257.063778685819 - One-electron energy = -404.389604973440 - Two-electron energy = 127.726668917262 + Total SCF energy = -257.063778685635 + One-electron energy = -404.389604979435 + Two-electron energy = 127.726668923441 Nuclear repulsion energy = 19.599157370359 - Time for solution = 9.7s + Time for solution = 0.2s + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1g 2 a1u 3 a2g 4 a2u 5 b1g + 6 b1u 7 b2g 8 b2u 9 eg 10 eu + + Orbital symmetries: + + 1 a2u 2 a1g 3 a1g 4 a2u 5 a1g + 6 eu 7 eu 8 eg 9 eg 10 a2u + 11 a1g 12 a2u 13 a1g 14 eu 15 eu + 16 eg 17 eg 18 a2u 19 a1g 20 eu + Final eigenvalues ----------------- @@ -1033,170 +1165,183 @@ ne dimer test for 3c integral bug ROHF Final Molecular Orbital Analysis ------------------------------------- - Vector 2 Occ=2.000000D+00 E=-3.276971D+01 - MO Center= 5.5D-18, -6.8D-18, 2.2D-09, r^2= 1.8D+00 + Vector 2 Occ=2.000000D+00 E=-3.276971D+01 Symmetry=a1g + MO Center= -2.6D-21, -4.4D-21, -5.3D-16, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 36 0.686359 2 Ne s 1 0.686359 1 Ne s + 1 0.686359 1 Ne s 36 0.686359 2 Ne s - Vector 3 Occ=2.000000D+00 E=-1.928535D+00 - MO Center= -3.1D-16, -3.1D-16, -1.4D-12, r^2= 2.1D+00 + Vector 3 Occ=2.000000D+00 E=-1.928535D+00 Symmetry=a1g + MO Center= 5.2D-36, 7.7D-36, 2.5D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 2 0.413077 1 Ne s 37 0.413077 2 Ne s + 37 0.413077 2 Ne s 2 0.413077 1 Ne s 4 0.258482 1 Ne s 39 0.258482 2 Ne s - Vector 4 Occ=2.000000D+00 E=-1.926287D+00 - MO Center= -1.0D-16, 2.7D-16, 1.4D-12, r^2= 2.1D+00 + Vector 4 Occ=2.000000D+00 E=-1.926287D+00 Symmetry=a2u + MO Center= -5.5D-16, 1.5D-15, -9.5D-16, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.413268 2 Ne s 2 -0.413268 1 Ne s - 39 0.255459 2 Ne s 4 -0.255459 1 Ne s + 4 -0.255459 1 Ne s 39 0.255459 2 Ne s - Vector 5 Occ=2.000000D+00 E=-8.548848D-01 - MO Center= 1.5D-18, -7.0D-17, 1.8D-13, r^2= 2.1D+00 + Vector 5 Occ=2.000000D+00 E=-8.548848D-01 Symmetry=a1g + MO Center= 5.2D-17, 8.9D-17, -1.4D-14, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 45 0.334821 2 Ne pz 10 -0.334821 1 Ne pz - 42 0.284078 2 Ne pz 7 -0.284078 1 Ne pz - 48 0.236686 2 Ne pz 13 -0.236686 1 Ne pz + 10 0.334821 1 Ne pz 45 -0.334821 2 Ne pz + 7 0.284078 1 Ne pz 42 -0.284078 2 Ne pz + 13 0.236686 1 Ne pz 48 -0.236686 2 Ne pz - Vector 6 Occ=2.000000D+00 E=-8.469794D-01 - MO Center= 3.6D-16, 1.9D-16, 4.6D-13, r^2= 2.2D+00 + Vector 6 Occ=2.000000D+00 E=-8.469794D-01 Symmetry=eu + MO Center= -3.9D-17, -8.8D-17, -1.3D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.329414 2 Ne px 8 0.329414 1 Ne px - 40 0.280237 2 Ne px 5 0.280237 1 Ne px - 46 0.232246 2 Ne px 11 0.232246 1 Ne px + 9 0.308127 1 Ne py 44 0.308127 2 Ne py + 6 0.262128 1 Ne py 41 0.262128 2 Ne py + 47 0.217238 2 Ne py 12 0.217238 1 Ne py - Vector 7 Occ=2.000000D+00 E=-8.469794D-01 - MO Center= 8.7D-17, 3.1D-16, 1.1D-12, r^2= 2.2D+00 + Vector 7 Occ=2.000000D+00 E=-8.469794D-01 Symmetry=eu + MO Center= -1.1D-17, 4.7D-18, -6.9D-17, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.329414 2 Ne py 9 0.329414 1 Ne py - 41 0.280237 2 Ne py 6 0.280237 1 Ne py - 47 0.232246 2 Ne py 12 0.232246 1 Ne py + 8 0.308127 1 Ne px 43 0.308127 2 Ne px + 40 0.262128 2 Ne px 5 0.262128 1 Ne px + 11 0.217238 1 Ne px 46 0.217238 2 Ne px - Vector 8 Occ=2.000000D+00 E=-8.443350D-01 - MO Center= 4.4D-17, -7.4D-17, -1.1D-12, r^2= 2.2D+00 + Vector 8 Occ=2.000000D+00 E=-8.443350D-01 Symmetry=eg + MO Center= 5.7D-16, -1.1D-15, -2.4D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 0.321152 1 Ne py 44 -0.321152 2 Ne py - 6 0.271001 1 Ne py 41 -0.271001 2 Ne py - 12 0.222367 1 Ne py 47 -0.222367 2 Ne py + 9 0.284065 1 Ne py 44 -0.284065 2 Ne py + 41 -0.239706 2 Ne py 6 0.239706 1 Ne py + 47 -0.196688 2 Ne py 12 0.196688 1 Ne py + 43 0.187248 2 Ne px 8 -0.187248 1 Ne px + 5 -0.158007 1 Ne px 40 0.158007 2 Ne px - Vector 9 Occ=2.000000D+00 E=-8.443350D-01 - MO Center= 1.7D-16, 1.6D-17, -4.9D-13, r^2= 2.2D+00 + Vector 9 Occ=2.000000D+00 E=-8.443350D-01 Symmetry=eg + MO Center= -3.3D-16, -2.2D-16, -2.3D-16, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 8 0.321152 1 Ne px 43 -0.321152 2 Ne px - 5 0.271001 1 Ne px 40 -0.271001 2 Ne px - 11 0.222367 1 Ne px 46 -0.222367 2 Ne px + 8 -0.284065 1 Ne px 43 0.284065 2 Ne px + 5 -0.239706 1 Ne px 40 0.239706 2 Ne px + 11 -0.196688 1 Ne px 46 0.196688 2 Ne px + 9 -0.187248 1 Ne py 44 0.187248 2 Ne py + 41 0.158007 2 Ne py 6 -0.158007 1 Ne py - Vector 10 Occ=2.000000D+00 E=-8.363825D-01 - MO Center= -4.6D-18, -6.6D-18, -1.9D-13, r^2= 2.2D+00 + Vector 10 Occ=2.000000D+00 E=-8.363825D-01 Symmetry=a2u + MO Center= -1.8D-16, 2.7D-16, 1.4D-14, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.343183 1 Ne pz 45 0.343183 2 Ne pz - 7 0.289451 1 Ne pz 42 0.289451 2 Ne pz - 13 0.235513 1 Ne pz 48 0.235513 2 Ne pz + 45 0.343183 2 Ne pz 10 0.343183 1 Ne pz + 42 0.289451 2 Ne pz 7 0.289451 1 Ne pz + 48 0.235513 2 Ne pz 13 0.235513 1 Ne pz - Vector 11 Occ=0.000000D+00 E= 7.700786D-01 - MO Center= -4.2D-16, -1.1D-16, 1.6D-13, r^2= 1.5D+00 + Vector 11 Occ=0.000000D+00 E= 7.700786D-01 Symmetry=a1g + MO Center= -3.1D-18, -7.4D-18, -2.6D-16, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 1.673917 2 Ne s 4 1.673917 1 Ne s + 23 -0.527168 1 Ne dyy 20 -0.527168 1 Ne dxx 55 -0.527168 2 Ne dxx 58 -0.527168 2 Ne dyy - 20 -0.527168 1 Ne dxx 23 -0.527168 1 Ne dyy - 60 -0.507836 2 Ne dzz 25 -0.507836 1 Ne dzz - 45 0.470750 2 Ne pz 10 -0.470750 1 Ne pz + 25 -0.507836 1 Ne dzz 60 -0.507836 2 Ne dzz + 10 -0.470750 1 Ne pz 45 0.470750 2 Ne pz - Vector 12 Occ=0.000000D+00 E= 9.067313D-01 - MO Center= -1.5D-15, -6.6D-16, -1.4D-12, r^2= 4.1D+00 + Vector 12 Occ=0.000000D+00 E= 9.067313D-01 Symmetry=a2u + MO Center= 1.1D-16, -1.7D-16, -8.4D-16, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 4 1.893591 1 Ne s 39 -1.893591 2 Ne s - 25 -0.571761 1 Ne dzz 60 0.571761 2 Ne dzz - 20 -0.568795 1 Ne dxx 23 -0.568795 1 Ne dyy - 55 0.568795 2 Ne dxx 58 0.568795 2 Ne dyy - 3 -0.500887 1 Ne s 38 0.500887 2 Ne s + 4 -1.893591 1 Ne s 39 1.893591 2 Ne s + 25 0.571761 1 Ne dzz 60 -0.571761 2 Ne dzz + 23 0.568795 1 Ne dyy 20 0.568795 1 Ne dxx + 58 -0.568795 2 Ne dyy 55 -0.568795 2 Ne dxx + 3 0.500887 1 Ne s 38 -0.500887 2 Ne s - Vector 13 Occ=0.000000D+00 E= 9.624234D-01 - MO Center= -1.1D-15, -5.5D-16, 1.1D-12, r^2= 4.4D+00 + Vector 13 Occ=0.000000D+00 E= 9.624233D-01 Symmetry=a1g + MO Center= 6.7D-19, 1.5D-18, -1.1D-15, r^2= 4.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 39 1.134860 2 Ne s 4 1.134860 1 Ne s + 4 1.134860 1 Ne s 39 1.134860 2 Ne s 10 0.748443 1 Ne pz 45 -0.748443 2 Ne pz - 48 0.744005 2 Ne pz 13 -0.744005 1 Ne pz - 60 -0.349211 2 Ne dzz 25 -0.349211 1 Ne dzz - 55 -0.336085 2 Ne dxx 58 -0.336085 2 Ne dyy + 13 -0.744005 1 Ne pz 48 0.744005 2 Ne pz + 25 -0.349211 1 Ne dzz 60 -0.349211 2 Ne dzz + 23 -0.336085 1 Ne dyy 20 -0.336085 1 Ne dxx - Vector 14 Occ=0.000000D+00 E= 9.981132D-01 - MO Center= 3.9D-16, 1.7D-15, -5.0D-13, r^2= 3.0D+00 + Vector 14 Occ=0.000000D+00 E= 9.981132D-01 Symmetry=eu + MO Center= 3.5D-19, 1.1D-19, -3.5D-18, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.850597 1 Ne py 47 0.850597 2 Ne py - 9 -0.845432 1 Ne py 44 -0.845432 2 Ne py - 11 0.341063 1 Ne px 46 0.341063 2 Ne px - 8 -0.338991 1 Ne px 43 -0.338991 2 Ne px - 34 0.192274 1 Ne fyzz 69 0.192274 2 Ne fyzz + 46 0.873678 2 Ne px 11 0.873678 1 Ne px + 8 -0.868373 1 Ne px 43 -0.868373 2 Ne px + 12 0.276632 1 Ne py 47 0.276632 2 Ne py + 44 -0.274952 2 Ne py 9 -0.274952 1 Ne py + 31 0.197491 1 Ne fxzz 66 0.197491 2 Ne fxzz - Vector 15 Occ=0.000000D+00 E= 9.981132D-01 - MO Center= 1.0D-15, -5.2D-16, -3.2D-13, r^2= 3.0D+00 + Vector 15 Occ=0.000000D+00 E= 9.981132D-01 Symmetry=eu + MO Center= -4.1D-20, 1.3D-19, 4.8D-16, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 0.850597 1 Ne px 46 0.850597 2 Ne px - 8 -0.845432 1 Ne px 43 -0.845432 2 Ne px - 12 -0.341063 1 Ne py 47 -0.341063 2 Ne py - 9 0.338991 1 Ne py 44 0.338991 2 Ne py - 31 0.192274 1 Ne fxzz 66 0.192274 2 Ne fxzz + 12 0.873678 1 Ne py 47 0.873678 2 Ne py + 44 -0.868373 2 Ne py 9 -0.868373 1 Ne py + 11 -0.276632 1 Ne px 46 -0.276632 2 Ne px + 43 0.274952 2 Ne px 8 0.274952 1 Ne px + 34 0.197491 1 Ne fyzz 69 0.197491 2 Ne fyzz - Vector 16 Occ=0.000000D+00 E= 1.059497D+00 - MO Center= 7.1D-16, 1.1D-15, 4.4D-13, r^2= 3.1D+00 + Vector 16 Occ=0.000000D+00 E= 1.059497D+00 Symmetry=eg + MO Center= 2.8D-17, 2.8D-16, -6.9D-17, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 47 0.795464 2 Ne py 12 -0.795464 1 Ne py - 44 -0.766752 2 Ne py 9 0.766752 1 Ne py - 46 0.488925 2 Ne px 11 -0.488925 1 Ne px - 8 0.471277 1 Ne px 43 -0.471277 2 Ne px - 67 0.170722 2 Ne fyyy 32 -0.170722 1 Ne fyyy + 12 0.933576 1 Ne py 47 -0.933576 2 Ne py + 9 -0.899878 1 Ne py 44 0.899878 2 Ne py + 32 0.200363 1 Ne fyyy 67 -0.200363 2 Ne fyyy + 27 0.200363 1 Ne fxxy 62 -0.200363 2 Ne fxxy + 34 0.199914 1 Ne fyzz 69 -0.199914 2 Ne fyzz - Vector 17 Occ=0.000000D+00 E= 1.059497D+00 - MO Center= 7.0D-16, -3.8D-16, 3.9D-13, r^2= 3.1D+00 + Vector 17 Occ=0.000000D+00 E= 1.059497D+00 Symmetry=eg + MO Center= 1.4D-17, 2.3D-19, -5.0D-16, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 46 0.795464 2 Ne px 11 -0.795464 1 Ne px - 43 -0.766752 2 Ne px 8 0.766752 1 Ne px - 47 -0.488925 2 Ne py 12 0.488925 1 Ne py - 44 0.471277 2 Ne py 9 -0.471277 1 Ne py - 61 0.170722 2 Ne fxxx 26 -0.170722 1 Ne fxxx + 11 -0.933576 1 Ne px 46 0.933576 2 Ne px + 8 0.899878 1 Ne px 43 -0.899878 2 Ne px + 26 -0.200363 1 Ne fxxx 61 0.200363 2 Ne fxxx + 29 -0.200363 1 Ne fxyy 64 0.200363 2 Ne fxyy + 31 -0.199914 1 Ne fxzz 66 0.199914 2 Ne fxzz - Vector 18 Occ=0.000000D+00 E= 1.265582D+00 - MO Center= 2.3D-16, 7.5D-18, 6.4D-14, r^2= 2.3D+00 + Vector 18 Occ=0.000000D+00 E= 1.265582D+00 Symmetry=a2u + MO Center= 2.0D-16, -3.8D-16, -5.6D-16, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 48 0.940985 2 Ne pz 13 0.940985 1 Ne pz - 4 0.833303 1 Ne s 39 -0.833303 2 Ne s - 45 -0.822675 2 Ne pz 10 -0.822675 1 Ne pz + 13 0.940985 1 Ne pz 48 0.940985 2 Ne pz + 39 -0.833303 2 Ne s 4 0.833303 1 Ne s + 10 -0.822675 1 Ne pz 45 -0.822675 2 Ne pz 60 0.253847 2 Ne dzz 25 -0.253847 1 Ne dzz 38 0.212874 2 Ne s 3 -0.212874 1 Ne s - Vector 19 Occ=0.000000D+00 E= 2.813215D+00 - MO Center= 7.1D-15, -1.9D-14, 2.4D-13, r^2= 2.3D+00 + Vector 19 Occ=0.000000D+00 E= 2.813215D+00 Symmetry=a1g + MO Center= -1.2D-19, -2.8D-19, 4.6D-17, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 60 0.689565 2 Ne dzz 25 0.689565 1 Ne dzz - 23 -0.373868 1 Ne dyy 58 -0.373868 2 Ne dyy - 55 -0.373868 2 Ne dxx 20 -0.373868 1 Ne dxx + 25 0.689565 1 Ne dzz 60 0.689565 2 Ne dzz + 58 -0.373868 2 Ne dyy 55 -0.373868 2 Ne dxx + 20 -0.373868 1 Ne dxx 23 -0.373868 1 Ne dyy - Vector 20 Occ=0.000000D+00 E= 2.813671D+00 - MO Center= 1.1D-14, 2.0D-14, 1.3D-11, r^2= 2.3D+00 + Vector 20 Occ=0.000000D+00 E= 2.813671D+00 Symmetry=eu + MO Center= -6.3D-15, -2.0D-14, 8.4D-12, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 59 1.158066 2 Ne dyz 24 -1.158066 1 Ne dyz - 22 -0.411677 1 Ne dxz 57 0.411677 2 Ne dxz + 57 1.228985 2 Ne dxz 22 -1.228985 1 Ne dxz + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 260.232183376187 0.000000000000 0.000000000000 + 0.000000000000 260.232183376187 0.000000000000 + 0.000000000000 0.000000000000 0.000000000000 + Mulliken analysis of the total density -------------------------------------- @@ -1227,7 +1372,7 @@ ne dimer test for 3c integral bug Parallel integral file used 8 records with 0 large values - Task times cpu: 12.6s wall: 16.0s + Task times cpu: 0.4s wall: 0.4s NWChem Input Module @@ -1249,10 +1394,10 @@ ne dimer test for 3c integral bug open shells = 0 charge = 0.00 wavefunction = RHF - input vectors = ./ne2.movecs - output vectors = ./ne2.movecs - use symmetry = F - symmetry adapt = F + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ne2.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ne2.movecs + use symmetry = T + symmetry adapt = T Summary of "ao basis" -> "ao basis" (cartesian) @@ -1262,10 +1407,24 @@ ne dimer test for 3c integral bug Ne cc-pVTZ 10 35 4s3p2d1f + Symmetry analysis of basis + -------------------------- + + a1g 13 + a1u 0 + a2g 0 + a2u 13 + b1g 3 + b1u 3 + b2g 3 + b2u 3 + eg 16 + eu 16 + The SCF is already converged - Total SCF energy = -257.063778685819 + Total SCF energy = -257.063778685635 NWChem RI-MP2 Module -------------------- @@ -1273,11 +1432,8 @@ ne dimer test for 3c integral bug - - Read molecular orbitals from ./ne2.movecs - SCF Reference Information: - File: './ne2.movecs' + File: '/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ne2.movecs' Title: 'ne dimer test for 3c integral bug' Size (AOxMO): 70 x 70 Total Occ: 20.00 @@ -1293,56 +1449,53 @@ ne dimer test for 3c integral bug Threshold for Schwarz screening: 1.000E-09 Smallest eigenvalue retained in fit 1.000E-08 Base file name for MO integrals 'mo3cint' - Type of storage for MO integrals 'Fortran direct access files' + Type of storage for MO integrals 'EAF library' int_init: cando_txs set to always be F Transformation block size 10, requiring 1 integral passes. - XForm_3cInts: Completed 1: 10 pass. @Thu Jun 1 20:45:58 2000 + XForm_3cInts: Completed 1: 10 pass. @Mon Oct 25 15:21:25 2010 Energy evaluation using block sizes 10 10 - RIMP2_V_E2: Approx. ints. done ( 1: 10, 1: 10) @Thu Jun 1 20:45:58 2000 - RIMP2_V_E2: Copy to B done ( 1: 10, 1: 10) @Thu Jun 1 20:45:58 2000 - RIMP2_V_E2: Denominators done ( 1: 10, 1: 10) @Thu Jun 1 20:45:58 2000 - RIMP2_V_E2: Completed block ( 1: 10, 1: 10) @Thu Jun 1 20:45:58 2000 - ------------- - RI-MP2 energy - ------------- - Reference energy: -257.063778685819440 - Correlation energy: -0.597783723572714 - Total RI-MP2 energy: -257.661562409392160 + RIMP2_V_E2: Approx. ints. done ( 1: 10, 1: 10) @Mon Oct 25 15:21:25 2010 + RIMP2_V_E2: Copy to B done ( 1: 10, 1: 10) @Mon Oct 25 15:21:25 2010 + RIMP2_V_E2: Denominators done ( 1: 10, 1: 10) @Mon Oct 25 15:21:25 2010 + RIMP2_V_E2: Completed block ( 1: 10, 1: 10) @Mon Oct 25 15:21:25 2010 + + + ------------------------------------------- + SCF energy -257.063778685635 + Correlation energy -0.597783723501 + Total MP2 energy -257.661562409137 + ------------------------------------------- + ----------------------- Performance information ----------------------- - Timer overhead = 8.74D-06 seconds/call + Timer overhead = 2.00D-07 seconds/call - Nr. of calls CPU time (s) Wall time (s) - ------------------------- --------------------- --------------------- - Name Min Avg Max Min Avg Max Min Avg Max - Overall 1 1 1 1.3 1.3 1.4 1.7 1.7 1.7 - 3c integral xform. 1 1 1 0.57 0.59 0.60 0.63 0.63 0.63 - Energy 1 1 1 0.19 0.19 0.20 0.21 0.21 0.21 - 3c integral generati 1 1 1 0.53 0.54 0.54 0.55 0.57 0.59 - First 2/3 xform. 3 3 3 1.51E-02 1.51E-02 1.52E-02 1.77E-02 1.87E-02 1.97E-02 - Final 1/3 xform. 1 1 1 1.08E-02 1.08E-02 1.08E-02 1.10E-02 1.10E-02 1.10E-02 - Write 3c integrals 1 1 1 6.83E-03 6.84E-03 6.85E-03 7.04E-03 7.34E-03 7.65E-03 - Read 3c integrals 1 1 1 5.92E-03 6.01E-03 6.11E-03 6.04E-03 6.17E-03 6.31E-03 - Fitting basis xform 1 1 1 1.22E-02 1.56E-02 1.91E-02 0.18 0.18 0.18 - Schwarz init 1 1 1 0.38 0.45 0.52 0.58 0.58 0.58 - Form 4ci 1 1 1 0.11 0.11 0.11 0.12 0.12 0.12 - Form A & B 1 1 1 4.24E-02 4.63E-02 5.02E-02 5.55E-02 5.55E-02 5.55E-02 - Denominators 1 1 1 1.45E-02 1.46E-02 1.47E-02 1.51E-02 1.55E-02 1.58E-02 - Pair Energies 1 1 1 4.63E-03 7.73E-03 1.08E-02 4.92E-03 8.01E-03 1.11E-02 + Nr. of calls CPU time (s) Wall time (s) GFlops + --------------- ------------------- ------------------------------ ------------------- +Name Min Avg Max Min Avg Max Min Avg Max Mx/calls Min Max Sum +Overall 1 1 1 2.80E-2 4.67E-2 5.70E-2 5.88E-2 5.88E-2 5.88E-2 5.88E-2 0.0 0.0 0.0 +3c integr 1 1 1 8.00E-3 1.97E-2 2.70E-2 2.71E-2 2.71E-2 2.71E-2 2.71E-2 0.0 0.0 0.0 +Energy 1 1 1 6.00E-3 6.75E-3 7.00E-3 7.51E-3 7.51E-3 7.51E-3 7.51E-3 0.0 0.0 0.0 +3c integr 0 0 1 0.0 1.17E-2 2.40E-2 0.0 1.19E-2 2.42E-2 2.42E-2 0.0 0.0 0.0 +First 2/3 0 1 3 0.0 5.00E-4 1.00E-3 0.0 6.05E-4 1.23E-3 4.09E-4 0.0 0.0 0.0 +Final 1/3 1 1 1 0.0 7.50E-4 1.00E-3 1.08E-3 1.08E-3 1.08E-3 1.08E-3 0.0 0.0 0.0 +Write 3c 1 1 1 0.0 0.0 0.0 9.54E-7 1.25E-4 2.49E-4 2.49E-4 0.0 0.0 0.0 +Read 3c i 1 1 1 0.0 0.0 0.0 1.00E-9 4.97E-5 9.99E-5 9.99E-5 0.0 0.0 0.0 +Fitting b 1 1 1 0.0 5.00E-4 1.00E-3 1.76E-3 1.76E-3 1.76E-3 1.76E-3 0.0 0.0 0.0 +Schwarz i 1 1 1 2.00E-3 1.02E-2 1.30E-2 1.29E-2 1.29E-2 1.29E-2 1.29E-2 0.0 0.0 0.0 +Form 4ci 1 1 1 3.00E-3 3.00E-3 3.00E-3 3.33E-3 3.33E-3 3.33E-3 3.33E-3 0.0 0.0 0.0 +Form A & 1 1 1 2.00E-3 2.00E-3 2.00E-3 1.61E-3 1.61E-3 1.61E-3 1.61E-3 0.0 0.0 0.0 +Denominat 1 1 1 9.99E-4 1.00E-3 1.00E-3 8.32E-4 8.34E-4 8.37E-4 8.37E-4 0.0 0.0 0.0 +Pair Ener 1 1 1 0.0 2.50E-4 1.00E-3 7.87E-6 4.89E-4 8.78E-4 8.78E-4 0.0 0.0 0.0 - The average no. of pstat calls per process was 1.60D+01 with a timing overhead of 1.40D-04s - - - Task times cpu: 1.4s wall: 1.8s - - - NWChem Input Module - ------------------- + The average no. of pstat calls per process was 1.30D+01 + with a timing overhead of 2.60D-06s + Task times cpu: 0.1s wall: 0.1s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1353,11 +1506,11 @@ ne dimer test for 3c integral bug ------------------------------ create destroy get put acc scatter gather read&inc -calls: 393 393 6100 3653 4235 0 0 0 -bytes total: 1.81e+07 6.65e+06 9.16e+06 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 2.08e+06 0.00e+00 2.06e+06 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 2952400 bytes - +calls: 677 677 1.17e+04 4828 2596 0 0 190 +number of processes/call 1.58e+00 1.28e+00 1.13e+00 0.00e+00 0.00e+00 +bytes total: 2.44e+07 7.33e+06 6.56e+06 0.00e+00 0.00e+00 1.52e+03 +bytes remote: 9.06e+06 2.33e+06 4.26e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 1512200 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1366,62 +1519,47 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 23 14 + maximum number of blocks 24 14 current total bytes 0 0 - maximum total bytes 26231944 23848128 - maximum total K-bytes 26232 23849 - maximum total M-bytes 27 24 + maximum total bytes 1590616 22510552 + maximum total K-bytes 1591 22511 + maximum total M-bytes 2 23 + + + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 3.3.1" (1999), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - Anchell, J.; Apra, E.; Bernholdt, D.; Borowski, P.; Bylaska, E.; - Clark, T.; Clerc, D.; Dachsel, H.; de Jong, W.A.; Deegan, M.; - Dupuis, M.; Dyall, K.; Elwood, D.; Fann, G.; Fruchtl, H.; - Glendenning, E.; Gutowski, M.; Harrison, R.; Hess, A.; - Jaffe, J.; Johnson, B.; Ju, J.; Kendall, R.; Kobayashi, R.; - Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; - Nichols, J.; Nieplocha, J.; Rendall, A.; Rosing, M.;Sandrone, G; - Stave, M.; Straatsma, T.;Taylor, H.; Thomas, G.; van Lenthe, J.; - Windus, T; Wolinski, K.; Wong, A.; Zhang, Z.; "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 3.3.1" (1999), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - REFERENCES - ---------- - - Where appropriate, please cite the following reference(s) - when publishing results obtained with NWChem: - - - 1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison, - R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, - H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha, - "Parallel Computational Chemistry Made Easier: The Development of NWChem," - Int. J. Quantum Chem. Symposium 29, 475-483 (1995). - - - - Total times cpu: 27.4s wall: 37.0s - Creating: host=terlingua, user=d3j191, - file=/usr/people/d3j191/nwchem/bin/SGITFP_R12000/nwchem, port=2566 + Total times cpu: 1.0s wall: 1.2s diff --git a/QA/tests/sad_ch3hf/sad_ch3hf.out b/QA/tests/sad_ch3hf/sad_ch3hf.out index 14be62d52f..c9ae73b123 100644 --- a/QA/tests/sad_ch3hf/sad_ch3hf.out +++ b/QA/tests/sad_ch3hf/sad_ch3hf.out @@ -1,12 +1,12 @@ argument 1 = sad_ch3hf.nw - + ============================== echo of input deck ============================== echo start ch3hf -# $Id: sad_ch3hf.out,v 1.1 2003-04-07 21:20:51 edo Exp $ +# $Id: sad_ch3hf.nw,v 1.1 2003-04-07 21:20:51 edo Exp $ title "Find the saddle point for CH3 + HF <-> CH4 + F" @@ -31,89 +31,53 @@ task scf saddle - - - Northwest Computational Chemistry Package (NWChem) 4.5 + + + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, - 1999, 2000, 2001, 2002, 2003 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = twix - program = /home/edo/nwchem-4.5/bin/LINUX/nwchem - date = Mon Apr 7 14:15:18 2003 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:28:49 2010 - compiled = Mon Apr 7 13:56:16 PDT 2003 - source = /home/edo/nwchem-4.5 + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = sad_ch3hf.nw prefix = ch3hf. - data base = ./ch3hf.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/ch3hf.db status = startup - nproc = 2 + nproc = 4 time left = -1s @@ -121,61 +85,51 @@ task scf saddle Memory information ------------------ - heap = 6553594 doubles = 50.0 Mbytes - stack = 6553587 doubles = 50.0 Mbytes - global = 13107200 doubles = 100.0 Mbytes (distinct from heap & stack) - total = 26214381 doubles = 200.0 Mbytes - verify = yes - hardfail = no + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + NWChem Input Module ------------------- - - - Find the saddle point for CH3 + HF <-> CH4 + F - ---------------------------------------------- - + + + Find the saddle point for CH3 + HF <-> CH4 + F + ---------------------------------------------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - AI 0.00000000000000D+000 0.00000000000000D+000 0.00000000000000D+000 - 0.00000000000000D+000 0.00000000000000D+000 0.00000000000000D+000 - 0.00000000000000D+000 0.00000000000000D+000 0.00000000000000D+000 - 1 nzero 0 1.00000000000000D-004 - 1 eig 1.45546524920422 - 2 nzero 0 1.00000000000000D-004 - 2 eig 1.45539712621582 - 3 nzero 0 1.00000000000000D-004 - 3 eig 8.91376245799628D-002 C3V symmetry detected ------ auto-z ------ autoz: The atoms group into disjoint clusters - cluster 1: 1 2 3 4 5 - cluster 2: 6 + cluster 1: 1 2 3 4 5 + cluster 2: 6 Connecting clusters 1 2 via atoms 2 6 r = 1.25 autoz: regenerating connections with new bonds Looking for out-of-plane bends - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 1.21994737 @@ -184,14 +138,14 @@ task scf saddle 4 h 1.0000 1.02684960 -0.27514352 1.40694738 5 h 1.0000 -0.27514352 1.02684960 1.40694738 6 f 9.0000 0.00000000 0.00000000 -1.27905263 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 f 18.998400 - + Effective nuclear repulsion energy (a.u.) 33.3083049854 @@ -200,26 +154,26 @@ task scf saddle X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C3v Group number 17 Group order 6 No. of unique centers 4 - + Symmetry unique atoms - + 1 2 3 6 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.24900 @@ -236,10 +190,22 @@ task scf saddle 12 Bend 6 1 3 99.97656 13 Bend 6 1 4 99.97656 14 Bend 6 1 5 99.97656 - 15 Torsion 1 3 2 6 -180.00000 + 15 Torsion 1 3 2 6 180.00000 16 Torsion 1 4 2 6 180.00000 - 17 Torsion 1 5 2 6 180.00000 - + 17 Torsion 1 5 2 6 -180.00000 + + + XYZ format geometry + ------------------- + 6 + geometry + c 0.00000000 0.00000000 1.21994737 + h 0.00000000 0.00000000 -0.02905263 + h -0.75170608 -0.75170608 1.40694738 + h 1.02684960 -0.27514352 1.40694738 + h -0.27514352 1.02684960 1.40694738 + f 0.00000000 0.00000000 -1.27905263 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -268,6 +234,9 @@ task scf saddle + library name resolved from: .nwchemrc + library file name is: + Basis "ao basis" -> "" (cartesian) ----- c (Carbon) @@ -277,26 +246,26 @@ task scf saddle 1 S 1.72256000E+02 0.061767 1 S 2.59109000E+01 0.358794 1 S 5.53335000E+00 0.700713 - + 2 S 3.66498000E+00 -0.395897 2 S 7.70545000E-01 1.215840 - + 3 P 3.66498000E+00 0.236460 3 P 7.70545000E-01 0.860619 - + 4 S 1.95857000E-01 1.000000 - + 5 P 1.95857000E-01 1.000000 - + h (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 5.44717800E+00 0.156285 1 S 8.24547000E-01 0.904691 - + 2 S 1.83192000E-01 1.000000 - + f (Fluorine) ------------ Exponent Coefficients @@ -304,17 +273,17 @@ task scf saddle 1 S 4.13801000E+02 0.058548 1 S 6.22446000E+01 0.349308 1 S 1.34340000E+01 0.709632 - + 2 S 9.77759000E+00 -0.407327 2 S 2.08617000E+00 1.223140 - + 3 P 9.77759000E+00 0.246680 3 P 2.08617000E+00 0.852321 - + 4 S 4.82383000E-01 1.000000 - + 5 P 4.82383000E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -326,17 +295,17 @@ task scf saddle f 3-21g 5 9 3s2p - - + + NWChem Geometry Optimization ---------------------------- - - - - + + + + Find the saddle point for CH3 + HF <-> CH4 + F - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -360,29 +329,29 @@ task scf saddle Transition State Search ----------------------- - + Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 1.21994737 @@ -391,14 +360,14 @@ task scf saddle 4 h 1.0000 1.02684960 -0.27514352 1.40694738 5 h 1.0000 -0.27514352 1.02684960 1.40694738 6 f 9.0000 0.00000000 0.00000000 -1.27905263 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 f 18.998400 - + Effective nuclear repulsion energy (a.u.) 33.3083049854 @@ -407,23 +376,23 @@ task scf saddle X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C3v Group number 17 Group order 6 No. of unique centers 4 - + Symmetry unique atoms - + 1 2 3 6 - + @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -138.77951200 0.0D+00 0.01611 0.00622 0.00000 0.00000 1.8 +@ 0 -138.77951200 0.0D+00 0.01611 0.00622 0.00000 0.00000 0.5 ok ok @@ -432,7 +401,7 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.24900 0.01263 @@ -449,13 +418,13 @@ task scf saddle 12 Bend 6 1 3 99.97656 -0.00571 13 Bend 6 1 4 99.97656 -0.00571 14 Bend 6 1 5 99.97656 -0.00571 - 15 Torsion 1 3 2 6 -180.00000 0.00000 + 15 Torsion 1 3 2 6 180.00000 0.00000 16 Torsion 1 4 2 6 180.00000 0.00000 - 17 Torsion 1 5 2 6 180.00000 0.00000 - + 17 Torsion 1 5 2 6 -180.00000 0.00000 + Hessian eigenvalues: positive= 17 negative= 0 zero= 0 Initial step taken uphill - + The mode being followed to the saddle point @@ -463,7 +432,7 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Sadmode ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.24900 0.49667 @@ -480,21 +449,21 @@ task scf saddle 12 Bend 6 1 3 99.97656 -0.22443 13 Bend 6 1 4 99.97656 -0.22443 14 Bend 6 1 5 99.97656 -0.22443 - 15 Torsion 1 3 2 6 -180.00000 0.00000 + 15 Torsion 1 3 2 6 180.00000 0.00000 16 Torsion 1 4 2 6 180.00000 0.00000 - 17 Torsion 1 5 2 6 180.00000 0.00000 - + 17 Torsion 1 5 2 6 -180.00000 0.00000 + -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 1.22236245 @@ -503,39 +472,39 @@ task scf saddle 4 h 1.0000 1.02739108 -0.27528861 1.40614711 5 h 1.0000 -0.27528861 1.02739108 1.40614711 6 f 9.0000 0.00000000 0.00000000 -1.27479752 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 f 18.998400 - - Effective nuclear repulsion energy (a.u.) 33.3350607213 + + Effective nuclear repulsion energy (a.u.) 33.3350607218 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.0871471417 - + 0.0000000000 0.0000000000 0.0871471421 + Symmetry information -------------------- - + Group name C3v Group number 17 Group order 6 No. of unique centers 4 - + Symmetry unique atoms - + 1 2 3 6 - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -138.77889531 6.2D-04 0.01374 0.00567 0.00299 0.00807 4.3 +@ 1 -138.77889531 6.2D-04 0.01374 0.00567 0.00299 0.00807 0.8 @@ -544,7 +513,7 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.25568 0.01114 @@ -562,12 +531,12 @@ task scf saddle 13 Bend 6 1 4 99.80331 -0.00562 14 Bend 6 1 5 99.80331 -0.00562 15 Torsion 1 3 2 6 180.00000 0.00000 - 16 Torsion 1 4 2 6 -180.00000 0.00000 + 16 Torsion 1 4 2 6 180.00000 0.00000 17 Torsion 1 5 2 6 180.00000 0.00000 - + Hessian eigenvalues: positive= 16 negative= 1 zero= 0 Hessian has correct structure - following negative mode, overlap=-9.6D-01 - + The mode being followed to the saddle point @@ -575,7 +544,7 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Sadmode ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.25568 -0.53471 @@ -593,9 +562,9 @@ task scf saddle 13 Bend 6 1 4 99.80331 0.13706 14 Bend 6 1 5 99.80331 0.13706 15 Torsion 1 3 2 6 180.00000 0.00000 - 16 Torsion 1 4 2 6 -180.00000 0.00000 + 16 Torsion 1 4 2 6 180.00000 0.00000 17 Torsion 1 5 2 6 180.00000 0.00000 - + Restricting large step in mode 1 eval=-1.1D-01 step=-1.9D-01 new=-1.0D-01 Search mode= 1 eval=-1.1D-01 grad=-2.2D-02 step=-1.0D-01 Restricting overall step due to large component. alpha= 0.99 @@ -603,13 +572,13 @@ task scf saddle -------- Step 2 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 1.22147357 @@ -618,39 +587,39 @@ task scf saddle 4 h 1.0000 1.02295233 -0.27409925 1.40971750 5 h 1.0000 -0.27409925 1.02295233 1.40971750 6 f 9.0000 0.00000000 0.00000000 -1.25324980 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 f 18.998400 - - Effective nuclear repulsion energy (a.u.) 33.6035766646 + + Effective nuclear repulsion energy (a.u.) 33.6035766616 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.4045028032 - + 0.0000000000 0.0000000000 0.4045028053 + Symmetry information -------------------- - + Group name C3v Group number 17 Group order 6 No. of unique centers 4 - + Symmetry unique atoms - + 1 2 3 6 - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -138.77801195 8.8D-04 0.00398 0.00266 0.01754 0.05931 5.6 +@ 2 -138.77801195 8.8D-04 0.00398 0.00266 0.01754 0.05931 1.1 @@ -659,7 +628,7 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.28617 0.00129 @@ -676,13 +645,13 @@ task scf saddle 12 Bend 6 1 3 100.07905 -0.00398 13 Bend 6 1 4 100.07905 -0.00398 14 Bend 6 1 5 100.07905 -0.00398 - 15 Torsion 1 3 2 6 -180.00000 0.00000 + 15 Torsion 1 3 2 6 180.00000 0.00000 16 Torsion 1 4 2 6 180.00000 0.00000 17 Torsion 1 5 2 6 -180.00000 0.00000 - + Hessian eigenvalues: positive= 16 negative= 1 zero= 0 Hessian has correct structure - following negative mode, overlap= 9.7D-01 - + The mode being followed to the saddle point @@ -690,7 +659,7 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Sadmode ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.28617 -0.57153 @@ -707,23 +676,23 @@ task scf saddle 12 Bend 6 1 3 100.07905 0.04553 13 Bend 6 1 4 100.07905 0.04553 14 Bend 6 1 5 100.07905 0.04553 - 15 Torsion 1 3 2 6 -180.00000 0.00000 + 15 Torsion 1 3 2 6 180.00000 0.00000 16 Torsion 1 4 2 6 180.00000 0.00000 17 Torsion 1 5 2 6 -180.00000 0.00000 - + Restricting large step in mode 8 eval= 6.8D-02 step= 1.4D-01 new= 1.0D-01 Search mode= 1 eval=-1.4D-01 grad=-4.2D-03 step=-3.1D-02 -------- Step 3 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 1.21179310 @@ -732,39 +701,39 @@ task scf saddle 4 h 1.0000 1.01996626 -0.27329914 1.42023934 5 h 1.0000 -0.27329914 1.01996626 1.42023934 6 f 9.0000 0.00000000 0.00000000 -1.25427422 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 f 18.998400 - - Effective nuclear repulsion energy (a.u.) 33.6597791217 + + Effective nuclear repulsion energy (a.u.) 33.6597791165 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.2975486222 - + 0.0000000000 0.0000000000 0.2975486231 + Symmetry information -------------------- - + Group name C3v Group number 17 Group order 6 No. of unique centers 4 - + Symmetry unique atoms - + 1 2 3 6 - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -138.77878590 -7.7D-04 0.00259 0.00170 0.01335 0.03959 6.8 +@ 3 -138.77878590 -7.7D-04 0.00259 0.00170 0.01335 0.03959 1.4 @@ -773,7 +742,7 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.29735 -0.00075 @@ -790,13 +759,13 @@ task scf saddle 12 Bend 6 1 3 101.16674 -0.00259 13 Bend 6 1 4 101.16674 -0.00259 14 Bend 6 1 5 101.16674 -0.00259 - 15 Torsion 1 3 2 6 -180.00000 0.00000 - 16 Torsion 1 4 2 6 180.00000 0.00000 - 17 Torsion 1 5 2 6 -180.00000 0.00000 - + 15 Torsion 1 3 2 6 180.00000 0.00000 + 16 Torsion 1 4 2 6 -180.00000 0.00000 + 17 Torsion 1 5 2 6 180.00000 0.00000 + Hessian eigenvalues: positive= 16 negative= 1 zero= 0 Hessian has correct structure - following negative mode, overlap= 1.0D+00 - + The mode being followed to the saddle point @@ -804,7 +773,7 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Sadmode ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.29735 -0.57874 @@ -821,23 +790,23 @@ task scf saddle 12 Bend 6 1 3 101.16674 0.05561 13 Bend 6 1 4 101.16674 0.05561 14 Bend 6 1 5 101.16674 0.05561 - 15 Torsion 1 3 2 6 -180.00000 0.00000 - 16 Torsion 1 4 2 6 180.00000 0.00000 - 17 Torsion 1 5 2 6 -180.00000 0.00000 - + 15 Torsion 1 3 2 6 180.00000 0.00000 + 16 Torsion 1 4 2 6 -180.00000 0.00000 + 17 Torsion 1 5 2 6 180.00000 0.00000 + Restricting large step in mode 2 eval= 3.0D-02 step= 2.2D-01 new= 1.0D-01 Search mode= 1 eval=-1.3D-01 grad=-8.7D-04 step=-6.8D-03 -------- Step 4 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 1.20247007 @@ -846,39 +815,39 @@ task scf saddle 4 h 1.0000 1.01613228 -0.27227182 1.43115091 5 h 1.0000 -0.27227182 1.01613228 1.43115091 6 f 9.0000 0.00000000 0.00000000 -1.26142494 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 f 18.998400 - - Effective nuclear repulsion energy (a.u.) 33.6547212676 + + Effective nuclear repulsion energy (a.u.) 33.6547212612 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 0.1013556021 - + 0.0000000000 0.0000000000 0.1013556004 + Symmetry information -------------------- - + Group name C3v Group number 17 Group order 6 No. of unique centers 4 - + Symmetry unique atoms - + 1 2 3 6 - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -138.77933061 -5.4D-04 0.00148 0.00099 0.01272 0.03091 14.1 +@ 4 -138.77933061 -5.4D-04 0.00148 0.00099 0.01272 0.03091 2.1 @@ -887,7 +856,7 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.30428 -0.00034 @@ -904,13 +873,13 @@ task scf saddle 12 Bend 6 1 3 102.26426 -0.00148 13 Bend 6 1 4 102.26426 -0.00148 14 Bend 6 1 5 102.26426 -0.00148 - 15 Torsion 1 3 2 6 180.00000 0.00000 - 16 Torsion 1 4 2 6 180.00000 0.00000 - 17 Torsion 1 5 2 6 -180.00000 0.00000 - + 15 Torsion 1 3 2 6 -180.00000 0.00000 + 16 Torsion 1 4 2 6 -180.00000 0.00000 + 17 Torsion 1 5 2 6 180.00000 0.00000 + Hessian eigenvalues: positive= 16 negative= 1 zero= 0 Hessian has correct structure - following negative mode, overlap= 1.0D+00 - + The mode being followed to the saddle point @@ -918,7 +887,7 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Sadmode ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.30428 -0.57821 @@ -935,23 +904,23 @@ task scf saddle 12 Bend 6 1 3 102.26426 0.05899 13 Bend 6 1 4 102.26426 0.05899 14 Bend 6 1 5 102.26426 0.05899 - 15 Torsion 1 3 2 6 180.00000 0.00000 - 16 Torsion 1 4 2 6 180.00000 0.00000 - 17 Torsion 1 5 2 6 -180.00000 0.00000 - + 15 Torsion 1 3 2 6 -180.00000 0.00000 + 16 Torsion 1 4 2 6 -180.00000 0.00000 + 17 Torsion 1 5 2 6 180.00000 0.00000 + Restricting large step in mode 2 eval= 2.8D-02 step= 1.4D-01 new= 1.0D-01 Search mode= 1 eval=-1.3D-01 grad=-2.3D-04 step=-1.8D-03 -------- Step 5 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 1.19266613 @@ -960,39 +929,39 @@ task scf saddle 4 h 1.0000 1.01228103 -0.27123988 1.44136904 5 h 1.0000 -0.27123988 1.01228103 1.44136904 6 f 9.0000 0.00000000 0.00000000 -1.26773644 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 f 18.998400 - - Effective nuclear repulsion energy (a.u.) 33.6584689838 + + Effective nuclear repulsion energy (a.u.) 33.6584689775 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.0866943225 - + 0.0000000000 0.0000000000 -0.0866943238 + Symmetry information -------------------- - + Group name C3v Group number 17 Group order 6 No. of unique centers 4 - + Symmetry unique atoms - + 1 2 3 6 - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -138.77959761 -2.7D-04 0.00046 0.00032 0.01192 0.02765 15.3 +@ 5 -138.77959761 -2.7D-04 0.00046 0.00032 0.01192 0.02765 2.4 @@ -1001,7 +970,7 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.30902 -0.00007 @@ -1020,11 +989,11 @@ task scf saddle 14 Bend 6 1 5 103.35014 -0.00046 15 Torsion 1 3 2 6 -180.00000 0.00000 16 Torsion 1 4 2 6 180.00000 0.00000 - 17 Torsion 1 5 2 6 -180.00000 0.00000 - + 17 Torsion 1 5 2 6 180.00000 0.00000 + Hessian eigenvalues: positive= 16 negative= 1 zero= 0 Hessian has correct structure - following negative mode, overlap= 1.0D+00 - + The mode being followed to the saddle point @@ -1032,7 +1001,7 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Sadmode ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.30902 -0.57835 @@ -1051,20 +1020,20 @@ task scf saddle 14 Bend 6 1 5 103.35014 0.05735 15 Torsion 1 3 2 6 -180.00000 0.00000 16 Torsion 1 4 2 6 180.00000 0.00000 - 17 Torsion 1 5 2 6 -180.00000 0.00000 - + 17 Torsion 1 5 2 6 180.00000 0.00000 + Search mode= 1 eval=-1.3D-01 grad= 3.6D-05 step= 2.8D-04 -------- Step 6 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 1.18785391 @@ -1073,39 +1042,39 @@ task scf saddle 4 h 1.0000 1.01030765 -0.27071112 1.44600367 5 h 1.0000 -0.27071112 1.01030765 1.44600367 6 f 9.0000 0.00000000 0.00000000 -1.27046451 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 f 18.998400 - - Effective nuclear repulsion energy (a.u.) 33.6643582251 + + Effective nuclear repulsion energy (a.u.) 33.6643582195 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.1734055683 - + 0.0000000000 0.0000000000 -0.1734055710 + Symmetry information -------------------- - + Group name C3v Group number 17 Group order 6 No. of unique centers 4 - + Symmetry unique atoms - + 1 2 3 6 - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -138.77962933 -3.2D-05 0.00002 0.00001 0.00543 0.01206 16.4 +@ 6 -138.77962933 -3.2D-05 0.00002 0.00001 0.00543 0.01206 2.6 ok ok @@ -1114,7 +1083,7 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.31057 0.00001 @@ -1132,12 +1101,12 @@ task scf saddle 13 Bend 6 1 4 103.86407 -0.00001 14 Bend 6 1 5 103.86407 -0.00001 15 Torsion 1 3 2 6 180.00000 0.00000 - 16 Torsion 1 4 2 6 -180.00000 0.00000 + 16 Torsion 1 4 2 6 180.00000 0.00000 17 Torsion 1 5 2 6 180.00000 0.00000 - + Hessian eigenvalues: positive= 16 negative= 1 zero= 0 Hessian has correct structure - following negative mode, overlap= 1.0D+00 - + The mode being followed to the saddle point @@ -1145,7 +1114,7 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Sadmode ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.31057 -0.57839 @@ -1163,21 +1132,21 @@ task scf saddle 13 Bend 6 1 4 103.86407 0.05675 14 Bend 6 1 5 103.86407 0.05675 15 Torsion 1 3 2 6 180.00000 0.00000 - 16 Torsion 1 4 2 6 -180.00000 0.00000 + 16 Torsion 1 4 2 6 180.00000 0.00000 17 Torsion 1 5 2 6 180.00000 0.00000 - + Search mode= 1 eval=-1.3D-01 grad= 3.9D-06 step= 3.0D-05 -------- Step 7 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 1.18773489 @@ -1186,39 +1155,39 @@ task scf saddle 4 h 1.0000 1.01029159 -0.27070682 1.44607972 5 h 1.0000 -0.27070682 1.01029159 1.44607972 6 f 9.0000 0.00000000 0.00000000 -1.27047297 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 f 18.998400 - - Effective nuclear repulsion energy (a.u.) 33.6648265257 + + Effective nuclear repulsion energy (a.u.) 33.6648265201 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.1746580555 - + 0.0000000000 0.0000000000 -0.1746580581 + Symmetry information -------------------- - + Group name C3v Group number 17 Group order 6 No. of unique centers 4 - + Symmetry unique atoms - + 1 2 3 6 - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -138.77962934 -1.5D-08 0.00001 0.00000 0.00009 0.00022 17.3 +@ 7 -138.77962934 -1.5D-08 0.00001 0.00000 0.00009 0.00022 2.9 ok ok ok ok @@ -1227,7 +1196,7 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.31055 0.00001 @@ -1244,10 +1213,10 @@ task scf saddle 12 Bend 6 1 3 103.87435 0.00000 13 Bend 6 1 4 103.87435 0.00000 14 Bend 6 1 5 103.87435 0.00000 - 15 Torsion 1 3 2 6 180.00000 0.00000 + 15 Torsion 1 3 2 6 -180.00000 0.00000 16 Torsion 1 4 2 6 -180.00000 0.00000 17 Torsion 1 5 2 6 180.00000 0.00000 - + ---------------------- Optimization converged @@ -1256,7 +1225,7 @@ task scf saddle Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -138.77962934 -1.5D-08 0.00001 0.00000 0.00009 0.00022 17.3 +@ 7 -138.77962934 -1.5D-08 0.00001 0.00000 0.00009 0.00022 2.9 ok ok ok ok @@ -1265,7 +1234,7 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.31055 0.00001 @@ -1282,17 +1251,17 @@ task scf saddle 12 Bend 6 1 3 103.87435 0.00000 13 Bend 6 1 4 103.87435 0.00000 14 Bend 6 1 5 103.87435 0.00000 - 15 Torsion 1 3 2 6 180.00000 0.00000 + 15 Torsion 1 3 2 6 -180.00000 0.00000 16 Torsion 1 4 2 6 -180.00000 0.00000 17 Torsion 1 5 2 6 180.00000 0.00000 - - - + + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 0.00000000 0.00000000 1.18773489 @@ -1301,46 +1270,46 @@ task scf saddle 4 h 1.0000 1.01029159 -0.27070682 1.44607972 5 h 1.0000 -0.27070682 1.01029159 1.44607972 6 f 9.0000 0.00000000 0.00000000 -1.27047297 - + Atomic Mass ----------- - + c 12.000000 h 1.007825 f 18.998400 - - Effective nuclear repulsion energy (a.u.) 33.6648265257 + + Effective nuclear repulsion energy (a.u.) 33.6648265201 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0000000000 0.0000000000 -0.1746580555 - + 0.0000000000 0.0000000000 -0.1746580581 + Symmetry information -------------------- - + Group name C3v Group number 17 Group order 6 No. of unique centers 4 - + Symmetry unique atoms - + 1 2 3 6 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.31055 0.06155 @@ -1357,10 +1326,10 @@ task scf saddle 12 Bend 6 1 3 103.87435 3.89779 13 Bend 6 1 4 103.87435 3.89779 14 Bend 6 1 5 103.87435 3.89779 - 15 Torsion 1 3 2 6 180.00000 0.00000 + 15 Torsion 1 3 2 6 -180.00000 0.00000 16 Torsion 1 4 2 6 -180.00000 0.00000 17 Torsion 1 5 2 6 180.00000 0.00000 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -1390,13 +1359,7 @@ task scf saddle - Task times cpu: 5.1s wall: 17.2s - - - NWChem Input Module - ------------------- - - + Task times cpu: 1.9s wall: 2.8s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -1407,53 +1370,11 @@ task scf saddle ------------------------------ create destroy get put acc scatter gather read&inc -calls: 6231 6231 1.04e+05 1.23e+04 5.17e+04 953 0 0 -number of processes/call 1.02e+00 1.06e+00 1.03e+00 1.28e+00 0.00e+00 -bytes total: 3.05e+07 1.31e+07 1.54e+07 3.94e+05 0.00e+00 0.00e+00 -bytes remote: 2.17e+06 5.09e+05 1.86e+06 -3.90e+05 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 105856 bytes - - - - - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.5" (2003), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. - - - CITATION - -------- - - Please use the following citation when publishing results - obtained with NWChem: - - E. Apra, E. J. Bylaska, W. de Jong, M. T. Hackler, S. Hirata, - L. Pollack, D. Smith, T. P. Straatsma, T. L. Windus, R. J. Harrison, - J. Nieplocha, V. Tipparaju, M. Kumar, - E. Brown, G. Cisneros, M. Dupuis, G. I. Fann, H. Fruchtl, - J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, - M. Valiev, K. Wolinski, - J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, - H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, - M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, - R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, - S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, - J. van Lenthe, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.5" (2003), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. - - - - Total times cpu: 5.1s wall: 17.3s +calls: 6874 6874 6.18e+04 8313 3.81e+04 937 0 6091 +number of processes/call 1.14e+00 1.41e+00 1.14e+00 1.70e+00 0.00e+00 +bytes total: 2.52e+07 8.72e+06 8.81e+06 1.97e+05 0.00e+00 4.87e+04 +bytes remote: 9.78e+06 3.06e+06 5.93e+06 -2.58e+05 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 58880 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1464,6 +1385,45 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 20 33 current total bytes 0 0 - maximum total bytes 1059064 94454364 - maximum total K-bytes 1060 94455 - maximum total M-bytes 2 95 + maximum total bytes 1060248 22510200 + maximum total K-bytes 1061 22511 + maximum total M-bytes 2 23 + + + NWChem Input Module + ------------------- + + + + + + CITATION + -------- + Please cite the following reference when publishing + results obtained with NWChem: + + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 + + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. + + Total times cpu: 1.9s wall: 2.9s diff --git a/QA/tests/sadsmall/sadsmall.out b/QA/tests/sadsmall/sadsmall.out index 7515666b52..5394420f76 100644 --- a/QA/tests/sadsmall/sadsmall.out +++ b/QA/tests/sadsmall/sadsmall.out @@ -1,10 +1,5 @@ -ARMCI configured for 4 cluster nodes. Network protocol is 'Quadrics ELAN-4'. -incorrect ARMCI_DEFAULT_SHMMAX should be <1,2048>mb and 2^N Found=3084 -incorrect ARMCI_DEFAULT_SHMMAX should be <1,2048>mb and 2^N Found=3084 -incorrect ARMCI_DEFAULT_SHMMAX should be <1,2048>mb and 2^N Found=3084 -incorrect ARMCI_DEFAULT_SHMMAX should be <1,2048>mb and 2^N Found=3084 argument 1 = sadsmall.nw - + ============================== echo of input deck ============================== @@ -38,118 +33,83 @@ task scf saddle - - - Northwest Computational Chemistry Package (NWChem) 5.0 + + + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, - 1999, 2000, 2001, 2002, 2003, 2004, 2005, 2006 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = m421 - program = /home/d3p307/nwchem-5.0/bin/LINUX64/nwchem - date = Fri Jul 28 12:41:26 2006 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:36:35 2010 - compiled = Fri Jul 28 10:12:55 PDT 2006 - source = /home/d3p307/nwchem-5.0 + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = sadsmall.nw prefix = sadsmall. - data base = ./sadsmall.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.db status = startup - nproc = 8 - time left = 28740s - batch job id = 336018 + nproc = 4 + time left = -1s + + Memory information ------------------ - heap = 13107201 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428802 doubles = 400.0 Mbytes - verify = yes - hardfail = no + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = /scratch - - - - + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + library name resolved from: .nwchemrc - library file name is: + library file name is: Basis "ao basis" -> "" (cartesian) ----- @@ -160,17 +120,17 @@ task scf saddle 1 S 1.72256000E+02 0.061767 1 S 2.59109000E+01 0.358794 1 S 5.53335000E+00 0.700713 - + 2 S 3.66498000E+00 -0.395897 2 S 7.70545000E-01 1.215840 - + 3 P 3.66498000E+00 0.236460 3 P 7.70545000E-01 0.860619 - + 4 S 1.95857000E-01 1.000000 - + 5 P 1.95857000E-01 1.000000 - + o (Oxygen) ---------- Exponent Coefficients @@ -178,17 +138,17 @@ task scf saddle 1 S 3.22037000E+02 0.059239 1 S 4.84308000E+01 0.351500 1 S 1.04206000E+01 0.707658 - + 2 S 7.40294000E+00 -0.404453 2 S 1.57620000E+00 1.221560 - + 3 P 7.40294000E+00 0.244586 3 P 1.57620000E+00 0.853955 - + 4 S 3.73684000E-01 1.000000 - + 5 P 3.73684000E-01 1.000000 - + f (Fluorine) ------------ Exponent Coefficients @@ -196,17 +156,17 @@ task scf saddle 1 S 4.13801000E+02 0.058548 1 S 6.22446000E+01 0.349308 1 S 1.34340000E+01 0.709632 - + 2 S 9.77759000E+00 -0.407327 2 S 2.08617000E+00 1.223140 - + 3 P 9.77759000E+00 0.246680 3 P 2.08617000E+00 0.852321 - + 4 S 4.82383000E-01 1.000000 - + 5 P 4.82383000E-01 1.000000 - + si (Silicon) ------------ Exponent Coefficients @@ -214,34 +174,34 @@ task scf saddle 1 S 9.10655000E+02 0.066082 1 S 1.37336000E+02 0.386229 1 S 2.97601000E+01 0.672380 - + 2 S 3.66716000E+01 -0.104511 2 S 8.31729000E+00 0.107410 2 S 2.21645000E+00 0.951446 - + 3 P 3.66716000E+01 0.113355 3 P 8.31729000E+00 0.457578 3 P 2.21645000E+00 0.607427 - + 4 S 1.07913000E+00 -0.376108 4 S 3.02422000E-01 1.251650 - + 5 P 1.07913000E+00 0.067103 5 P 3.02422000E-01 0.956883 - + 6 S 9.33392000E-02 1.000000 - + 7 P 9.33392000E-02 1.000000 - + h (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 5.44717800E+00 0.156285 1 S 8.24547000E-01 0.904691 - + 2 S 1.83192000E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -266,14 +226,19 @@ task scf saddle ------ auto-z ------ + autoz: The atoms group into disjoint clusters + cluster 1: 1 2 4 5 + cluster 2: 3 + Connecting clusters 1 2 via atoms 1 3 r = 1.40 + autoz: regenerating connections with new bonds Looking for out-of-plane bends - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 -0.01640926 0.68121229 0.00000000 @@ -281,14 +246,14 @@ task scf saddle 3 h 1.0000 -1.30637889 0.13717335 0.00000000 4 h 1.0000 0.47191146 1.07551552 0.87890150 5 h 1.0000 0.47191146 1.07551552 -0.87890150 - + Atomic Mass ----------- - + c 12.000000 o 15.994910 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 32.6678346073 @@ -297,30 +262,30 @@ task scf saddle X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 4 - + Symmetry unique atoms - + 1 2 3 4 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- - 1 Stretch 1 2 1.48000 - 2 Stretch 1 3 1.40000 + 1 Stretch 1 3 1.40000 + 2 Stretch 1 2 1.48000 3 Stretch 1 4 1.08000 4 Stretch 1 5 1.08000 5 Bend 2 1 3 70.00000 @@ -329,8 +294,8 @@ task scf saddle 8 Bend 3 1 4 123.95136 9 Bend 3 1 5 123.95136 10 Bend 4 1 5 108.93730 - - + + XYZ format geometry ------------------- 5 @@ -340,7 +305,7 @@ task scf saddle h -1.30637889 0.13717335 0.00000000 h 0.47191146 1.07551552 0.87890150 h 0.47191146 1.07551552 -0.87890150 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -369,20 +334,20 @@ task scf saddle - + Deleted DRIVER restart files - - - + + + NWChem Geometry Optimization ---------------------------- - - - - + + + + H3CO <-> H2COH - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -406,27 +371,27 @@ task scf saddle Transition State Search ----------------------- - + Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 -0.01640926 0.68121229 0.00000000 @@ -434,14 +399,14 @@ task scf saddle 3 h 1.0000 -1.30637889 0.13717335 0.00000000 4 h 1.0000 0.47191146 1.07551552 0.87890150 5 h 1.0000 0.47191146 1.07551552 -0.87890150 - + Atomic Mass ----------- - + c 12.000000 o 15.994910 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 32.6678346073 @@ -450,26 +415,26 @@ task scf saddle X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 4 - + Symmetry unique atoms - + 1 2 3 4 - + NWChem SCF Module ----------------- - - + + H3CO <-> H2COH - - + + ao basis = "ao basis" functions = 24 @@ -479,36 +444,36 @@ task scf saddle charge = 0.00 wavefunction = UHF input vectors = atomic - output vectors = ./sadsmall.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 0.6s - Starting SCF solution at 0.7s + Forming initial guess at 0.0s + + + Starting SCF solution at 0.1s Final UHF results ------------------ - Total SCF energy = -113.706031585356 - One electron energy = -220.055731561894 - Two electron energy = 73.681865369209 + Total SCF energy = -113.706031585359 + One electron energy = -220.055731561898 + Two electron energy = 73.681865369210 Nuclear repulsion energy = 32.667834607329 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7600 - Time for solution = 0.7s + Time for solution = 0.2s NWChem Gradients Module ----------------------- - + UHF ENERGY GRADIENTS @@ -520,11 +485,11 @@ task scf saddle 3 h -2.468698 0.259220 0.000000 -0.054894 -0.080807 0.000000 4 h 0.891783 2.032430 1.660883 0.022008 -0.005837 -0.006884 5 h 0.891783 2.032430 -1.660883 0.022008 -0.005837 0.006884 - + @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -113.70603159 0.0D+00 0.08198 0.03537 0.00000 0.00000 1.6 +@ 0 -113.70603159 0.0D+00 0.08198 0.03537 0.00000 0.00000 0.4 ok ok @@ -533,11 +498,11 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.48000 -0.00701 - 2 Stretch 1 3 1.40000 0.08198 + 1 Stretch 1 3 1.40000 0.08198 + 2 Stretch 1 2 1.48000 -0.00701 3 Stretch 1 4 1.08000 0.00222 4 Stretch 1 5 1.08000 0.00222 5 Bend 2 1 3 70.00000 -0.06627 @@ -546,10 +511,10 @@ task scf saddle 8 Bend 3 1 4 123.95136 0.02093 9 Bend 3 1 5 123.95136 0.02093 10 Bend 4 1 5 108.93730 -0.00403 - + Hessian eigenvalues: positive= 10 negative= 0 zero= 0 Initial step taken uphill - + The mode being followed to the saddle point @@ -557,11 +522,11 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Sadmode ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.48000 0.00000 - 2 Stretch 1 3 1.40000 0.74876 + 1 Stretch 1 3 1.40000 0.74876 + 2 Stretch 1 2 1.48000 0.00000 3 Stretch 1 4 1.08000 0.00000 4 Stretch 1 5 1.08000 0.00000 5 Bend 2 1 3 70.00000 -0.60522 @@ -570,18 +535,18 @@ task scf saddle 8 Bend 3 1 4 123.95136 0.19115 9 Bend 3 1 5 123.95136 0.19115 10 Bend 4 1 5 108.93730 0.00000 - + -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 c 6.0000 -0.00964542 0.69364914 0.00000000 @@ -589,14 +554,14 @@ task scf saddle 3 h 1.0000 -1.32755320 0.10503018 0.00000000 4 h 1.0000 0.48690021 1.07962500 0.87798923 5 h 1.0000 0.48690021 1.07962500 -0.87798923 - + Atomic Mass ----------- - + c 12.000000 o 15.994910 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 32.6223535868 @@ -605,26 +570,26 @@ task scf saddle X Y Z ---------------- ---------------- ---------------- -0.1420129144 0.2694669486 0.0000000000 - + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 4 - + Symmetry unique atoms - + 1 2 3 4 - + NWChem SCF Module ----------------- - - + + H3CO <-> H2COH - - + + ao basis = "ao basis" functions = 24 @@ -633,37 +598,37 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = ./sadsmall.movecs - output vectors = ./sadsmall.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 3.7s - Starting SCF solution at 3.8s + Forming initial guess at 0.4s + + + Starting SCF solution at 0.4s Final UHF results ------------------ - Total SCF energy = -113.694174070776 - One electron energy = -219.965644955620 - Two electron energy = 73.649117298053 - Nuclear repulsion energy = 32.622353586791 + Total SCF energy = -113.694174070778 + One electron energy = -219.965644955616 + Two electron energy = 73.649117298051 + Nuclear repulsion energy = 32.622353586788 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.7783 - Time for solution = 0.5s + Time for solution = 0.2s NWChem Gradients Module ----------------------- - + UHF ENERGY GRADIENTS @@ -675,11 +640,11 @@ task scf saddle 3 h -2.508712 0.198478 0.000000 -0.054950 -0.076191 0.000000 4 h 0.920108 2.040195 1.659159 0.022226 -0.006399 -0.007376 5 h 0.920108 2.040195 -1.659159 0.022226 -0.006399 0.007376 - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -113.69417407 1.2D-02 0.08124 0.03435 0.02443 0.06000 5.5 +@ 1 -113.69417407 1.2D-02 0.08124 0.03435 0.02443 0.06000 0.7 @@ -688,11 +653,11 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.48000 -0.00576 - 2 Stretch 1 3 1.44338 0.08124 + 1 Stretch 1 3 1.44338 0.08124 + 2 Stretch 1 2 1.48000 -0.00576 3 Stretch 1 4 1.08000 0.00194 4 Stretch 1 5 1.08000 0.00194 5 Bend 2 1 3 67.93504 -0.06147 @@ -701,10 +666,10 @@ task scf saddle 8 Bend 3 1 4 124.43981 0.01959 9 Bend 3 1 5 124.43981 0.01959 10 Bend 4 1 5 108.77092 -0.00638 - + Hessian eigenvalues: positive= 9 negative= 1 zero= 0 Hessian has correct structure - following negative mode, overlap=-9.4D-01 - + The mode being followed to the saddle point @@ -712,11 +677,11 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Sadmode ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.48000 0.02907 - 2 Stretch 1 3 1.44338 -0.59884 + 1 Stretch 1 3 1.44338 -0.59884 + 2 Stretch 1 2 1.48000 0.02907 3 Stretch 1 4 1.08000 -0.00611 4 Stretch 1 5 1.08000 -0.00611 5 Bend 2 1 3 67.93504 0.77675 @@ -725,7 +690,7 @@ task scf saddle 8 Bend 3 1 4 124.43981 -0.06733 9 Bend 3 1 5 124.43981 -0.06733 10 Bend 4 1 5 108.77092 -0.04461 - + Restricting large step in mode 1 eval=-4.7D-02 step=-4.0D-01 new=-1.0D-01 Restricting large step in mode 5 eval= 5.9D-02 step= 4.8D-01 new= 1.0D-01 Restricting large step in mode 6 eval= 1.2D-01 step=-2.0D-01 new=-1.0D-01 @@ -735,56 +700,56 @@ task scf saddle -------- Step 2 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 0.00354657 0.69480232 0.00000000 + 1 c 6.0000 0.00354658 0.69480232 0.00000000 2 o 8.0000 0.00375062 -0.78760000 0.00000000 3 h 1.0000 -1.29308940 0.08717762 0.00000000 - 4 h 1.0000 0.48222670 1.08905099 0.88266436 - 5 h 1.0000 0.48222670 1.08905099 -0.88266436 - + 4 h 1.0000 0.48222670 1.08905099 0.88266437 + 5 h 1.0000 0.48222670 1.08905099 -0.88266437 + Atomic Mass ----------- - + c 12.000000 o 15.994910 h 1.007825 - - Effective nuclear repulsion energy (a.u.) 32.6992560814 + + Effective nuclear repulsion energy (a.u.) 32.6992560654 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.5241184768 0.2518882067 0.0000000000 - + -0.5241184656 0.2518881712 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 4 - + Symmetry unique atoms - + 1 2 3 4 - + NWChem SCF Module ----------------- - - + + H3CO <-> H2COH - - + + ao basis = "ao basis" functions = 24 @@ -793,37 +758,37 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = ./sadsmall.movecs - output vectors = ./sadsmall.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 9.4s - Starting SCF solution at 9.4s + Forming initial guess at 0.7s + + + Starting SCF solution at 0.7s Final UHF results ------------------ - Total SCF energy = -113.692437271447 - One electron energy = -220.095298813275 - Two electron energy = 73.703605460389 - Nuclear repulsion energy = 32.699256081439 + Total SCF energy = -113.692437271784 + One electron energy = -220.095298781442 + Two electron energy = 73.703605444269 + Nuclear repulsion energy = 32.699256065389 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.8075 - Time for solution = 0.5s + Time for solution = 0.2s NWChem Gradients Module ----------------------- - + UHF ENERGY GRADIENTS @@ -835,11 +800,11 @@ task scf saddle 3 h -2.443585 0.164742 0.000000 -0.047627 -0.069530 0.000000 4 h 0.911276 2.058008 1.667994 0.019062 -0.004138 -0.006521 5 h 0.911276 2.058008 -1.667994 0.019062 -0.004138 0.006521 - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 2 -113.69243727 1.7D-03 0.07263 0.03058 0.02836 0.07205 10.4 +@ 2 -113.69243727 1.7D-03 0.07263 0.03058 0.02836 0.07205 1.0 @@ -848,23 +813,23 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.48240 -0.00245 - 2 Stretch 1 3 1.43195 0.07263 + 1 Stretch 1 3 1.43195 0.07263 + 2 Stretch 1 2 1.48240 -0.00245 3 Stretch 1 4 1.07873 0.00161 4 Stretch 1 5 1.07873 0.00161 5 Bend 2 1 3 64.89933 -0.05518 6 Bend 2 1 4 111.43300 -0.01359 7 Bend 2 1 5 111.43300 -0.01359 - 8 Bend 3 1 4 123.84136 0.01757 - 9 Bend 3 1 5 123.84136 0.01757 + 8 Bend 3 1 4 123.84135 0.01757 + 9 Bend 3 1 5 123.84135 0.01757 10 Bend 4 1 5 109.81847 -0.00553 - + Hessian eigenvalues: positive= 9 negative= 1 zero= 0 Hessian has correct structure - following negative mode, overlap= 9.7D-01 - + The mode being followed to the saddle point @@ -872,20 +837,20 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Sadmode ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.48240 0.03917 - 2 Stretch 1 3 1.43195 -0.41102 + 1 Stretch 1 3 1.43195 -0.41102 + 2 Stretch 1 2 1.48240 0.03917 3 Stretch 1 4 1.07873 0.00328 4 Stretch 1 5 1.07873 0.00328 5 Bend 2 1 3 64.89933 0.88973 6 Bend 2 1 4 111.43300 -0.09963 7 Bend 2 1 5 111.43300 -0.09963 - 8 Bend 3 1 4 123.84136 -0.05200 - 9 Bend 3 1 5 123.84136 -0.05200 + 8 Bend 3 1 4 123.84135 -0.05200 + 9 Bend 3 1 5 123.84135 -0.05200 10 Bend 4 1 5 109.81847 -0.11235 - + Restricting large step in mode 1 eval=-9.5D-02 step=-4.9D-01 new=-1.0D-01 Restricting large step in mode 3 eval= 4.8D-02 step= 2.6D-01 new= 1.0D-01 Restricting large step in mode 5 eval= 9.0D-02 step=-4.3D-01 new=-1.0D-01 @@ -896,56 +861,56 @@ task scf saddle -------- Step 3 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 0.02998596 0.69027618 0.00000000 - 2 o 8.0000 -0.03583212 -0.78767720 0.00000000 - 3 h 1.0000 -1.24803563 0.07786365 0.00000000 - 4 h 1.0000 0.46627150 1.09600964 0.89610834 - 5 h 1.0000 0.46627150 1.09600964 -0.89610834 - + 1 c 6.0000 0.02998580 0.69027622 0.00000000 + 2 o 8.0000 -0.03583212 -0.78767718 0.00000000 + 3 h 1.0000 -1.24803551 0.07786366 0.00000000 + 4 h 1.0000 0.46627152 1.09600961 0.89610828 + 5 h 1.0000 0.46627152 1.09600961 -0.89610828 + Atomic Mass ----------- - + c 12.000000 o 15.994910 h 1.007825 - - Effective nuclear repulsion energy (a.u.) 32.8785981982 + + Effective nuclear repulsion energy (a.u.) 32.8785987870 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -0.7979062225 0.2081012336 0.0000000000 - + -0.7979078512 0.2081018423 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 4 - + Symmetry unique atoms - + 1 2 3 4 - + NWChem SCF Module ----------------- - - + + H3CO <-> H2COH - - + + ao basis = "ao basis" functions = 24 @@ -954,37 +919,37 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = ./sadsmall.movecs - output vectors = ./sadsmall.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 12.5s - Starting SCF solution at 12.5s + Forming initial guess at 1.0s + + + Starting SCF solution at 1.0s Final UHF results ------------------ - Total SCF energy = -113.692918628962 - One electron energy = -220.419603010765 - Two electron energy = 73.848086183615 - Nuclear repulsion energy = 32.878598198188 + Total SCF energy = -113.692918644305 + One electron energy = -220.419604145428 + Two electron energy = 73.848086714165 + Nuclear repulsion energy = 32.878598786958 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.8309 - Time for solution = 0.4s + Time for solution = 0.1s NWChem Gradients Module ----------------------- - + UHF ENERGY GRADIENTS @@ -996,11 +961,11 @@ task scf saddle 3 h -2.358445 0.147141 0.000000 -0.039937 -0.059588 0.000000 4 h 0.881125 2.071158 1.693399 0.013207 -0.002337 -0.004210 5 h 0.881125 2.071158 -1.693399 0.013207 -0.002337 0.004210 - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 3 -113.69291863 -4.8D-04 0.06176 0.02550 0.03522 0.08394 13.4 +@ 3 -113.69291864 -4.8D-04 0.06176 0.02550 0.03522 0.08394 1.2 @@ -1009,23 +974,23 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.47942 0.00036 - 2 Stretch 1 3 1.41718 0.06176 + 1 Stretch 1 3 1.41718 0.06176 + 2 Stretch 1 2 1.47942 0.00036 3 Stretch 1 4 1.07609 0.00097 4 Stretch 1 5 1.07609 0.00097 5 Bend 2 1 3 61.84694 -0.04619 - 6 Bend 2 1 4 113.24773 -0.00859 - 7 Bend 2 1 5 113.24773 -0.00859 - 8 Bend 3 1 4 121.90812 0.01417 - 9 Bend 3 1 5 121.90812 0.01417 - 10 Bend 4 1 5 112.76309 -0.00203 - + 6 Bend 2 1 4 113.24772 -0.00859 + 7 Bend 2 1 5 113.24772 -0.00859 + 8 Bend 3 1 4 121.90813 0.01417 + 9 Bend 3 1 5 121.90813 0.01417 + 10 Bend 4 1 5 112.76307 -0.00203 + Hessian eigenvalues: positive= 9 negative= 1 zero= 0 Hessian has correct structure - following negative mode, overlap= 1.0D+00 - + The mode being followed to the saddle point @@ -1033,20 +998,20 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Sadmode ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.47942 0.05609 - 2 Stretch 1 3 1.41718 -0.41116 + 1 Stretch 1 3 1.41718 -0.41116 + 2 Stretch 1 2 1.47942 0.05609 3 Stretch 1 4 1.07609 0.00639 4 Stretch 1 5 1.07609 0.00639 5 Bend 2 1 3 61.84694 0.88194 - 6 Bend 2 1 4 113.24773 -0.10704 - 7 Bend 2 1 5 113.24773 -0.10704 - 8 Bend 3 1 4 121.90812 -0.02270 - 9 Bend 3 1 5 121.90812 -0.02270 - 10 Bend 4 1 5 112.76309 -0.16110 - + 6 Bend 2 1 4 113.24772 -0.10704 + 7 Bend 2 1 5 113.24772 -0.10704 + 8 Bend 3 1 4 121.90813 -0.02270 + 9 Bend 3 1 5 121.90813 -0.02270 + 10 Bend 4 1 5 112.76307 -0.16110 + Restricting large step in mode 1 eval=-1.1D-01 step=-4.4D-01 new=-1.0D-01 Restricting large step in mode 2 eval= 4.4D-02 step= 2.9D-01 new= 1.0D-01 Restricting large step in mode 5 eval= 8.6D-02 step= 1.5D-01 new= 1.0D-01 @@ -1056,56 +1021,56 @@ task scf saddle -------- Step 4 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 0.06193546 0.67905717 0.00000000 - 2 o 8.0000 -0.07603948 -0.78330001 0.00000000 - 3 h 1.0000 -1.20012061 0.07126829 0.00000000 - 4 h 1.0000 0.44644292 1.10272823 0.90829331 - 5 h 1.0000 0.44644292 1.10272823 -0.90829331 - + 1 c 6.0000 0.06193520 0.67905726 0.00000000 + 2 o 8.0000 -0.07603959 -0.78330001 0.00000000 + 3 h 1.0000 -1.20012029 0.07126828 0.00000000 + 4 h 1.0000 0.44644294 1.10272820 0.90829326 + 5 h 1.0000 0.44644294 1.10272820 -0.90829326 + Atomic Mass ----------- - + c 12.000000 o 15.994910 h 1.007825 - - Effective nuclear repulsion energy (a.u.) 33.1820177754 + + Effective nuclear repulsion energy (a.u.) 33.1820183378 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -1.0278935799 0.1599987611 0.0000000000 - + -1.0278974060 0.1599995025 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 4 - + Symmetry unique atoms - + 1 2 3 4 - + NWChem SCF Module ----------------- - - + + H3CO <-> H2COH - - + + ao basis = "ao basis" functions = 24 @@ -1114,37 +1079,37 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = ./sadsmall.movecs - output vectors = ./sadsmall.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 15.4s - Starting SCF solution at 15.5s + Forming initial guess at 1.2s + + + Starting SCF solution at 1.2s Final UHF results ------------------ - Total SCF energy = -113.693314685535 - One electron energy = -220.982604098654 - Two electron energy = 74.107271637688 - Nuclear repulsion energy = 33.182017775431 + Total SCF energy = -113.693314710932 + One electron energy = -220.982605069729 + Two electron energy = 74.107272020979 + Nuclear repulsion energy = 33.182018337818 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.8448 - Time for solution = 0.4s + Time for solution = 0.1s NWChem Gradients Module ----------------------- - + UHF ENERGY GRADIENTS @@ -1153,14 +1118,14 @@ task scf saddle x y z x y z 1 c 0.117041 1.283232 0.000000 0.040067 0.045722 0.000000 2 o -0.143694 -1.480222 0.000000 -0.021908 0.000835 0.000000 - 3 h -2.267899 0.134678 0.000000 -0.032131 -0.045856 0.000000 + 3 h -2.267898 0.134678 0.000000 -0.032131 -0.045856 0.000000 4 h 0.843655 2.083854 1.716425 0.006986 -0.000350 -0.002603 5 h 0.843655 2.083854 -1.716425 0.006986 -0.000350 0.002603 - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 4 -113.69331469 -4.0D-04 0.04885 0.01933 0.03787 0.08887 16.3 +@ 4 -113.69331471 -4.0D-04 0.04885 0.01933 0.03787 0.08887 1.5 @@ -1169,23 +1134,23 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.46885 0.00123 - 2 Stretch 1 3 1.40078 0.04885 + 1 Stretch 1 3 1.40078 0.04885 + 2 Stretch 1 2 1.46885 0.00123 3 Stretch 1 4 1.07347 0.00016 4 Stretch 1 5 1.07347 0.00016 - 5 Bend 2 1 3 58.89521 -0.03411 - 6 Bend 2 1 4 115.25041 -0.00277 - 7 Bend 2 1 5 115.25041 -0.00277 - 8 Bend 3 1 4 119.60141 0.00918 - 9 Bend 3 1 5 119.60141 0.00918 - 10 Bend 4 1 5 115.58588 0.00069 - + 5 Bend 2 1 3 58.89520 -0.03411 + 6 Bend 2 1 4 115.25040 -0.00277 + 7 Bend 2 1 5 115.25040 -0.00277 + 8 Bend 3 1 4 119.60143 0.00918 + 9 Bend 3 1 5 119.60143 0.00918 + 10 Bend 4 1 5 115.58587 0.00069 + Hessian eigenvalues: positive= 9 negative= 1 zero= 0 Hessian has correct structure - following negative mode, overlap= 1.0D+00 - + The mode being followed to the saddle point @@ -1193,20 +1158,20 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Sadmode ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.46885 0.07479 - 2 Stretch 1 3 1.40078 -0.38788 + 1 Stretch 1 3 1.40078 -0.38788 + 2 Stretch 1 2 1.46885 0.07479 3 Stretch 1 4 1.07347 0.00624 4 Stretch 1 5 1.07347 0.00624 - 5 Bend 2 1 3 58.89521 0.88393 - 6 Bend 2 1 4 115.25041 -0.11299 - 7 Bend 2 1 5 115.25041 -0.11299 - 8 Bend 3 1 4 119.60141 0.00378 - 9 Bend 3 1 5 119.60141 0.00378 - 10 Bend 4 1 5 115.58588 -0.19232 - + 5 Bend 2 1 3 58.89520 0.88393 + 6 Bend 2 1 4 115.25040 -0.11299 + 7 Bend 2 1 5 115.25040 -0.11299 + 8 Bend 3 1 4 119.60143 0.00378 + 9 Bend 3 1 5 119.60143 0.00378 + 10 Bend 4 1 5 115.58587 -0.19232 + Restricting large step in mode 1 eval=-1.3D-01 step=-3.3D-01 new=-1.0D-01 Restricting large step in mode 2 eval= 4.6D-02 step= 2.2D-01 new= 1.0D-01 Restricting large step in mode 6 eval= 1.0D-01 step=-3.0D-01 new=-1.0D-01 @@ -1216,56 +1181,56 @@ task scf saddle -------- Step 5 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 0.07160306 0.68116789 0.00000000 - 2 o 8.0000 -0.11062409 -0.76611846 0.00000000 - 3 h 1.0000 -1.15040319 0.05934634 0.00000000 - 4 h 1.0000 0.43404271 1.09904307 0.91880741 - 5 h 1.0000 0.43404271 1.09904307 -0.91880741 - + 1 c 6.0000 0.07160303 0.68116786 0.00000000 + 2 o 8.0000 -0.11062422 -0.76611851 0.00000000 + 3 h 1.0000 -1.15040288 0.05934639 0.00000000 + 4 h 1.0000 0.43404264 1.09904309 0.91880741 + 5 h 1.0000 0.43404264 1.09904309 -0.91880741 + Atomic Mass ----------- - + c 12.000000 o 15.994910 h 1.007825 - - Effective nuclear repulsion energy (a.u.) 33.5681800266 + + Effective nuclear repulsion energy (a.u.) 33.5681808383 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -1.3940359312 0.4072210833 0.0000000000 - + -1.3940380333 0.4072201819 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 4 - + Symmetry unique atoms - + 1 2 3 4 - + NWChem SCF Module ----------------- - - + + H3CO <-> H2COH - - + + ao basis = "ao basis" functions = 24 @@ -1274,37 +1239,37 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = ./sadsmall.movecs - output vectors = ./sadsmall.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 18.6s - Starting SCF solution at 18.6s + Forming initial guess at 1.5s + + + Starting SCF solution at 1.5s Final UHF results ------------------ - Total SCF energy = -113.693310498695 - One electron energy = -221.710296410612 - Two electron energy = 74.448805885343 - Nuclear repulsion energy = 33.568180026574 + Total SCF energy = -113.693310514649 + One electron energy = -221.710297794077 + Two electron energy = 74.448806441123 + Nuclear repulsion energy = 33.568180838305 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.8446 - Time for solution = 0.4s + Time for solution = 0.1s NWChem Gradients Module ----------------------- - + UHF ENERGY GRADIENTS @@ -1313,14 +1278,14 @@ task scf saddle x y z x y z 1 c 0.135310 1.287221 0.000000 0.025698 0.030826 0.000000 2 o -0.209049 -1.447754 0.000000 -0.012799 0.001358 0.000000 - 3 h -2.173947 0.112148 0.000000 -0.020759 -0.029431 0.000000 + 3 h -2.173946 0.112148 0.000000 -0.020759 -0.029431 0.000000 4 h 0.820222 2.076890 1.736294 0.003930 -0.001376 -0.000856 5 h 0.820222 2.076890 -1.736294 0.003930 -0.001376 0.000856 - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 5 -113.69331050 4.2D-06 0.03185 0.01232 0.03363 0.09360 19.5 +@ 5 -113.69331051 4.2D-06 0.03185 0.01232 0.03363 0.09360 1.7 @@ -1329,11 +1294,11 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.45871 0.00025 - 2 Stretch 1 3 1.37112 0.03185 + 1 Stretch 1 3 1.37112 0.03185 + 2 Stretch 1 2 1.45871 0.00025 3 Stretch 1 4 1.07247 0.00006 4 Stretch 1 5 1.07247 0.00006 5 Bend 2 1 3 55.85427 -0.02054 @@ -1342,10 +1307,10 @@ task scf saddle 8 Bend 3 1 4 118.54856 0.00570 9 Bend 3 1 5 118.54856 0.00570 10 Bend 4 1 5 117.90096 0.00107 - + Hessian eigenvalues: positive= 9 negative= 1 zero= 0 Hessian has correct structure - following negative mode, overlap= 1.0D+00 - + The mode being followed to the saddle point @@ -1353,11 +1318,11 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Sadmode ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.45871 0.08288 - 2 Stretch 1 3 1.37112 -0.32013 + 1 Stretch 1 3 1.37112 -0.32013 + 2 Stretch 1 2 1.45871 0.08288 3 Stretch 1 4 1.07247 0.00590 4 Stretch 1 5 1.07247 0.00590 5 Bend 2 1 3 55.85427 0.90668 @@ -1366,7 +1331,7 @@ task scf saddle 8 Bend 3 1 4 118.54856 0.02548 9 Bend 3 1 5 118.54856 0.02548 10 Bend 4 1 5 117.90096 -0.23083 - + Restricting large step in mode 1 eval=-1.8D-01 step=-1.5D-01 new=-1.0D-01 Restricting large step in mode 6 eval= 1.4D-01 step=-1.9D-01 new=-1.0D-01 Search mode= 1 eval=-1.8D-01 grad=-2.8D-02 step=-1.0D-01 @@ -1375,56 +1340,56 @@ task scf saddle -------- Step 6 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 0.07792140 0.68159320 0.00000000 - 2 o 8.0000 -0.14601809 -0.75220206 0.00000000 - 3 h 1.0000 -1.10317242 0.04546709 0.00000000 - 4 h 1.0000 0.42496515 1.09881184 0.92421507 - 5 h 1.0000 0.42496515 1.09881184 -0.92421507 - + 1 c 6.0000 0.07792154 0.68159314 0.00000000 + 2 o 8.0000 -0.14601820 -0.75220204 0.00000000 + 3 h 1.0000 -1.10317211 0.04546718 0.00000000 + 4 h 1.0000 0.42496499 1.09881182 0.92421516 + 5 h 1.0000 0.42496499 1.09881182 -0.92421516 + Atomic Mass ----------- - + c 12.000000 o 15.994910 h 1.007825 - - Effective nuclear repulsion energy (a.u.) 33.9344385493 + + Effective nuclear repulsion energy (a.u.) 33.9344403375 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -1.8025309999 0.5953270211 0.0000000000 - + -1.8025311785 0.5953266894 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 4 - + Symmetry unique atoms - + 1 2 3 4 - + NWChem SCF Module ----------------- - - + + H3CO <-> H2COH - - + + ao basis = "ao basis" functions = 24 @@ -1433,37 +1398,37 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = ./sadsmall.movecs - output vectors = ./sadsmall.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 21.4s - Starting SCF solution at 21.5s + Forming initial guess at 1.7s + + + Starting SCF solution at 1.7s Final UHF results ------------------ - Total SCF energy = -113.693413064828 - One electron energy = -222.389899974701 - Two electron energy = 74.762048360555 - Nuclear repulsion energy = 33.934438549318 + Total SCF energy = -113.693413071183 + One electron energy = -222.389903307584 + Two electron energy = 74.762049898854 + Nuclear repulsion energy = 33.934440337547 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.8321 - Time for solution = 0.4s + Time for solution = 0.1s NWChem Gradients Module ----------------------- - + UHF ENERGY GRADIENTS @@ -1472,14 +1437,14 @@ task scf saddle x y z x y z 1 c 0.147250 1.288024 0.000000 0.006017 0.014772 0.000000 2 o -0.275934 -1.421456 0.000000 -0.003384 -0.002317 0.000000 - 3 h -2.084694 0.085920 0.000000 -0.006680 -0.009550 0.000000 - 4 h 0.803068 2.076453 1.746513 0.002024 -0.001452 -0.000197 - 5 h 0.803068 2.076453 -1.746513 0.002024 -0.001452 0.000197 - + 3 h -2.084693 0.085921 0.000000 -0.006680 -0.009550 0.000000 + 4 h 0.803067 2.076453 1.746513 0.002024 -0.001453 -0.000197 + 5 h 0.803067 2.076453 -1.746513 0.002024 -0.001453 0.000197 + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 6 -113.69341306 -1.0D-04 0.01041 0.00424 0.03137 0.08898 22.4 +@ 6 -113.69341307 -1.0D-04 0.01041 0.00424 0.03137 0.08898 2.0 @@ -1488,23 +1453,23 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.45118 0.00281 - 2 Stretch 1 3 1.34151 0.01041 + 1 Stretch 1 3 1.34151 0.01041 + 2 Stretch 1 2 1.45118 0.00281 3 Stretch 1 4 1.07177 -0.00008 4 Stretch 1 5 1.07177 -0.00008 - 5 Bend 2 1 3 52.81640 -0.00579 + 5 Bend 2 1 3 52.81639 -0.00579 6 Bend 2 1 4 115.75898 -0.00252 7 Bend 2 1 5 115.75898 -0.00252 - 8 Bend 3 1 4 118.01341 0.00290 - 9 Bend 3 1 5 118.01341 0.00290 - 10 Bend 4 1 5 119.15807 0.00028 - + 8 Bend 3 1 4 118.01340 0.00290 + 9 Bend 3 1 5 118.01340 0.00290 + 10 Bend 4 1 5 119.15809 0.00028 + Hessian eigenvalues: positive= 9 negative= 1 zero= 0 Hessian has correct structure - following negative mode, overlap= 1.0D+00 - + The mode being followed to the saddle point @@ -1512,75 +1477,75 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Sadmode ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.45118 0.10844 - 2 Stretch 1 3 1.34151 -0.31418 + 1 Stretch 1 3 1.34151 -0.31418 + 2 Stretch 1 2 1.45118 0.10844 3 Stretch 1 4 1.07177 0.00432 4 Stretch 1 5 1.07177 0.00432 - 5 Bend 2 1 3 52.81640 0.90966 + 5 Bend 2 1 3 52.81639 0.90966 6 Bend 2 1 4 115.75898 -0.07912 7 Bend 2 1 5 115.75898 -0.07912 - 8 Bend 3 1 4 118.01341 0.02950 - 9 Bend 3 1 5 118.01341 0.02950 - 10 Bend 4 1 5 119.15807 -0.21851 - + 8 Bend 3 1 4 118.01340 0.02950 + 9 Bend 3 1 5 118.01340 0.02950 + 10 Bend 4 1 5 119.15809 -0.21851 + Search mode= 1 eval=-2.3D-01 grad=-7.7D-03 step=-3.3D-02 -------- Step 7 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 0.08933653 0.67075637 0.00000000 - 2 o 8.0000 -0.16319128 -0.74767907 0.00000000 - 3 h 1.0000 -1.07963330 0.04477959 0.00000000 - 4 h 1.0000 0.41607463 1.10231251 0.92481226 - 5 h 1.0000 0.41607463 1.10231251 -0.92481226 - + 1 c 6.0000 0.08933667 0.67075638 0.00000000 + 2 o 8.0000 -0.16319131 -0.74767906 0.00000000 + 3 h 1.0000 -1.07963321 0.04477962 0.00000000 + 4 h 1.0000 0.41607453 1.10231249 0.92481235 + 5 h 1.0000 0.41607453 1.10231249 -0.92481235 + Atomic Mass ----------- - + c 12.000000 o 15.994910 h 1.007825 - - Effective nuclear repulsion energy (a.u.) 34.1886480255 + + Effective nuclear repulsion energy (a.u.) 34.1886479632 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -1.9218420574 0.5527642934 0.0000000000 - + -1.9218411184 0.5527644995 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 4 - + Symmetry unique atoms - + 1 2 3 4 - + NWChem SCF Module ----------------- - - + + H3CO <-> H2COH - - + + ao basis = "ao basis" functions = 24 @@ -1589,37 +1554,37 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = ./sadsmall.movecs - output vectors = ./sadsmall.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 24.5s - Starting SCF solution at 24.6s + Forming initial guess at 2.0s + + + Starting SCF solution at 2.0s Final UHF results ------------------ - Total SCF energy = -113.693635150924 - One electron energy = -222.862137222172 - Two electron energy = 74.979854045751 - Nuclear repulsion energy = 34.188648025497 + Total SCF energy = -113.693635151307 + One electron energy = -222.862137152898 + Two electron energy = 74.979854038441 + Nuclear repulsion energy = 34.188647963151 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.8229 - Time for solution = 0.4s + Time for solution = 0.1s NWChem Gradients Module ----------------------- - + UHF ENERGY GRADIENTS @@ -1631,11 +1596,11 @@ task scf saddle 3 h -2.040211 0.084621 0.000000 0.001121 -0.001371 0.000000 4 h 0.786267 2.083069 1.747642 0.000586 -0.000033 -0.000302 5 h 0.786267 2.083069 -1.747642 0.000586 -0.000033 0.000302 - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 7 -113.69363515 -2.2D-04 0.00193 0.00073 0.01743 0.04419 25.4 +@ 7 -113.69363515 -2.2D-04 0.00193 0.00073 0.01743 0.04419 2.2 @@ -1644,23 +1609,23 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.44074 0.00035 - 2 Stretch 1 3 1.32602 -0.00034 + 1 Stretch 1 3 1.32602 -0.00034 + 2 Stretch 1 2 1.44074 0.00035 3 Stretch 1 4 1.07158 -0.00010 4 Stretch 1 5 1.07158 -0.00010 - 5 Bend 2 1 3 51.73645 -0.00193 + 5 Bend 2 1 3 51.73644 -0.00193 6 Bend 2 1 4 116.73982 -0.00031 7 Bend 2 1 5 116.73982 -0.00031 - 8 Bend 3 1 4 117.31723 0.00078 - 9 Bend 3 1 5 117.31723 0.00078 - 10 Bend 4 1 5 119.31906 -0.00004 - + 8 Bend 3 1 4 117.31722 0.00078 + 9 Bend 3 1 5 117.31722 0.00078 + 10 Bend 4 1 5 119.31908 -0.00004 + Hessian eigenvalues: positive= 9 negative= 1 zero= 0 Hessian has correct structure - following negative mode, overlap= 1.0D+00 - + The mode being followed to the saddle point @@ -1668,75 +1633,75 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Sadmode ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.44074 0.10493 - 2 Stretch 1 3 1.32602 -0.34874 + 1 Stretch 1 3 1.32602 -0.34874 + 2 Stretch 1 2 1.44074 0.10493 3 Stretch 1 4 1.07158 0.00327 4 Stretch 1 5 1.07158 0.00327 - 5 Bend 2 1 3 51.73645 0.89890 + 5 Bend 2 1 3 51.73644 0.89890 6 Bend 2 1 4 116.73982 -0.05780 7 Bend 2 1 5 116.73982 -0.05780 - 8 Bend 3 1 4 117.31723 0.02919 - 9 Bend 3 1 5 117.31723 0.02919 - 10 Bend 4 1 5 119.31906 -0.22569 - + 8 Bend 3 1 4 117.31722 0.02919 + 9 Bend 3 1 5 117.31722 0.02919 + 10 Bend 4 1 5 119.31908 -0.22569 + Search mode= 1 eval=-2.2D-01 grad=-1.5D-03 step=-6.8D-03 -------- Step 8 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 0.09571185 0.66776518 0.00000000 - 2 o 8.0000 -0.16353788 -0.74743782 0.00000000 - 3 h 1.0000 -1.08155896 0.04538887 0.00000000 - 4 h 1.0000 0.41402310 1.10338284 0.92597702 - 5 h 1.0000 0.41402310 1.10338284 -0.92597702 - + 1 c 6.0000 0.09571187 0.66776521 0.00000000 + 2 o 8.0000 -0.16353784 -0.74743781 0.00000000 + 3 h 1.0000 -1.08155894 0.04538889 0.00000000 + 4 h 1.0000 0.41402306 1.10338281 0.92597705 + 5 h 1.0000 0.41402306 1.10338281 -0.92597705 + Atomic Mass ----------- - + c 12.000000 o 15.994910 h 1.007825 - - Effective nuclear repulsion energy (a.u.) 34.1961752668 + + Effective nuclear repulsion energy (a.u.) 34.1961751526 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -1.8661888545 0.5276929737 0.0000000000 - + -1.8661881506 0.5276933288 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 4 - + Symmetry unique atoms - + 1 2 3 4 - + NWChem SCF Module ----------------- - - + + H3CO <-> H2COH - - + + ao basis = "ao basis" functions = 24 @@ -1745,37 +1710,37 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = ./sadsmall.movecs - output vectors = ./sadsmall.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 27.5s - Starting SCF solution at 27.6s + Forming initial guess at 2.2s + + + Starting SCF solution at 2.2s Final UHF results ------------------ - Total SCF energy = -113.693646997630 - One electron energy = -222.879775671406 - Two electron energy = 74.989953406964 - Nuclear repulsion energy = 34.196175266811 + Total SCF energy = -113.693646997691 + One electron energy = -222.879775495848 + Two electron energy = 74.989953345539 + Nuclear repulsion energy = 34.196175152618 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.8240 - Time for solution = 0.3s + Time for solution = 0.1s NWChem Gradients Module ----------------------- - + UHF ENERGY GRADIENTS @@ -1787,11 +1752,11 @@ task scf saddle 3 h -2.043850 0.085773 0.000000 -0.000458 0.000102 0.000000 4 h 0.782390 2.085091 1.749843 0.000021 0.000289 -0.000069 5 h 0.782390 2.085091 -1.749843 0.000021 0.000289 0.000069 - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 8 -113.69364700 -1.2D-05 0.00036 0.00022 0.00400 0.01203 28.3 +@ 8 -113.69364700 -1.2D-05 0.00036 0.00022 0.00400 0.01203 2.4 ok ok @@ -1800,23 +1765,23 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.43875 0.00026 - 2 Stretch 1 3 1.33166 0.00036 + 1 Stretch 1 3 1.33166 0.00036 + 2 Stretch 1 2 1.43875 0.00026 3 Stretch 1 4 1.07169 0.00006 4 Stretch 1 5 1.07169 0.00006 5 Bend 2 1 3 51.75551 0.00034 - 6 Bend 2 1 4 116.95844 0.00021 - 7 Bend 2 1 5 116.95844 0.00021 + 6 Bend 2 1 4 116.95843 0.00021 + 7 Bend 2 1 5 116.95843 0.00021 8 Bend 3 1 4 116.90789 -0.00013 9 Bend 3 1 5 116.90789 -0.00013 - 10 Bend 4 1 5 119.54536 -0.00019 - + 10 Bend 4 1 5 119.54537 -0.00019 + Hessian eigenvalues: positive= 9 negative= 1 zero= 0 Hessian has correct structure - following negative mode, overlap= 1.0D+00 - + The mode being followed to the saddle point @@ -1824,75 +1789,75 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Sadmode ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.43875 0.11378 - 2 Stretch 1 3 1.33166 -0.34818 + 1 Stretch 1 3 1.33166 -0.34818 + 2 Stretch 1 2 1.43875 0.11378 3 Stretch 1 4 1.07169 0.00433 4 Stretch 1 5 1.07169 0.00433 5 Bend 2 1 3 51.75551 0.89321 - 6 Bend 2 1 4 116.95844 -0.05755 - 7 Bend 2 1 5 116.95844 -0.05755 + 6 Bend 2 1 4 116.95843 -0.05755 + 7 Bend 2 1 5 116.95843 -0.05755 8 Bend 3 1 4 116.90789 0.04611 9 Bend 3 1 5 116.90789 0.04611 - 10 Bend 4 1 5 119.54536 -0.23893 - + 10 Bend 4 1 5 119.54537 -0.23893 + Search mode= 1 eval=-2.2D-01 grad= 2.2D-04 step= 9.9D-04 -------- Step 9 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 0.09444421 0.66854584 0.00000000 - 2 o 8.0000 -0.16318888 -0.74676051 0.00000000 - 3 h 1.0000 -1.08082621 0.04554218 0.00000000 - 4 h 1.0000 0.41411604 1.10257720 0.92616735 - 5 h 1.0000 0.41411604 1.10257720 -0.92616735 - + 1 c 6.0000 0.09444424 0.66854585 0.00000000 + 2 o 8.0000 -0.16318888 -0.74676050 0.00000000 + 3 h 1.0000 -1.08082618 0.04554218 0.00000000 + 4 h 1.0000 0.41411601 1.10257720 0.92616738 + 5 h 1.0000 0.41411601 1.10257720 -0.92616738 + Atomic Mass ----------- - + c 12.000000 o 15.994910 h 1.007825 - - Effective nuclear repulsion energy (a.u.) 34.2058472385 + + Effective nuclear repulsion energy (a.u.) 34.2058471885 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -1.8735497368 0.5440285807 0.0000000000 - + -1.8735494726 0.5440287673 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 4 - + Symmetry unique atoms - + 1 2 3 4 - + NWChem SCF Module ----------------- - - + + H3CO <-> H2COH - - + + ao basis = "ao basis" functions = 24 @@ -1901,37 +1866,37 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = ./sadsmall.movecs - output vectors = ./sadsmall.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 30.3s - Starting SCF solution at 30.4s + Forming initial guess at 2.5s + + + Starting SCF solution at 2.5s Final UHF results ------------------ - Total SCF energy = -113.693648659635 - One electron energy = -222.898118084859 - Two electron energy = 74.998622186743 - Nuclear repulsion energy = 34.205847238481 + Total SCF energy = -113.693648659652 + One electron energy = -222.898117999690 + Two electron energy = 74.998622151587 + Nuclear repulsion energy = 34.205847188451 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.8236 - Time for solution = 0.3s + Time for solution = 0.1s NWChem Gradients Module ----------------------- - + UHF ENERGY GRADIENTS @@ -1943,11 +1908,11 @@ task scf saddle 3 h -2.042465 0.086062 0.000000 -0.000037 -0.000175 0.000000 4 h 0.782566 2.083569 1.750203 0.000067 0.000055 -0.000044 5 h 0.782566 2.083569 -1.750203 0.000067 0.000055 0.000044 - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 9 -113.69364866 -1.7D-06 0.00020 0.00009 0.00106 0.00240 31.1 +@ 9 -113.69364866 -1.7D-06 0.00020 0.00009 0.00106 0.00240 2.6 ok ok ok @@ -1956,23 +1921,23 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.43856 -0.00020 - 2 Stretch 1 3 1.33019 0.00011 + 1 Stretch 1 3 1.33019 0.00011 + 2 Stretch 1 2 1.43856 -0.00020 3 Stretch 1 4 1.07162 0.00000 4 Stretch 1 5 1.07162 0.00000 - 5 Bend 2 1 3 51.75543 -0.00015 + 5 Bend 2 1 3 51.75542 -0.00015 6 Bend 2 1 4 116.86574 0.00001 7 Bend 2 1 5 116.86574 0.00001 8 Bend 3 1 4 116.95329 0.00006 9 Bend 3 1 5 116.95329 0.00006 - 10 Bend 4 1 5 119.59942 -0.00004 - + 10 Bend 4 1 5 119.59943 -0.00004 + Hessian eigenvalues: positive= 9 negative= 1 zero= 0 Hessian has correct structure - following negative mode, overlap= 1.0D+00 - + The mode being followed to the saddle point @@ -1980,75 +1945,75 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Sadmode ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.43856 0.12472 - 2 Stretch 1 3 1.33019 -0.38206 + 1 Stretch 1 3 1.33019 -0.38206 + 2 Stretch 1 2 1.43856 0.12471 3 Stretch 1 4 1.07162 0.00297 4 Stretch 1 5 1.07162 0.00297 - 5 Bend 2 1 3 51.75543 0.87753 + 5 Bend 2 1 3 51.75542 0.87753 6 Bend 2 1 4 116.86574 -0.11032 7 Bend 2 1 5 116.86574 -0.11032 8 Bend 3 1 4 116.95329 0.06043 9 Bend 3 1 5 116.95329 0.06043 - 10 Bend 4 1 5 119.59942 -0.19171 - + 10 Bend 4 1 5 119.59943 -0.19171 + Search mode= 1 eval=-2.4D-01 grad=-1.9D-04 step=-8.0D-04 -------- Step 10 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 0.09466376 0.66868922 0.00000000 - 2 o 8.0000 -0.16331978 -0.74675620 0.00000000 - 3 h 1.0000 -1.08060989 0.04556463 0.00000000 - 4 h 1.0000 0.41396355 1.10249213 0.92638809 - 5 h 1.0000 0.41396355 1.10249213 -0.92638809 - + 1 c 6.0000 0.09466377 0.66868922 0.00000000 + 2 o 8.0000 -0.16331977 -0.74675620 0.00000000 + 3 h 1.0000 -1.08060988 0.04556461 0.00000000 + 4 h 1.0000 0.41396354 1.10249214 0.92638809 + 5 h 1.0000 0.41396354 1.10249214 -0.92638809 + Atomic Mass ----------- - + c 12.000000 o 15.994910 h 1.007825 - - Effective nuclear repulsion energy (a.u.) 34.2040488898 + + Effective nuclear repulsion energy (a.u.) 34.2040488530 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -1.8732068568 0.5454404266 0.0000000000 - + -1.8732066394 0.5454403843 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 4 - + Symmetry unique atoms - + 1 2 3 4 - + NWChem SCF Module ----------------- - - + + H3CO <-> H2COH - - + + ao basis = "ao basis" functions = 24 @@ -2057,37 +2022,37 @@ task scf saddle beta electrons = 8 charge = 0.00 wavefunction = UHF - input vectors = ./sadsmall.movecs - output vectors = ./sadsmall.movecs + input vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/sadsmall.movecs use symmetry = T symmetry adapt = T - - - Forming initial guess at 33.1s - Starting SCF solution at 33.2s + Forming initial guess at 2.7s + + + Starting SCF solution at 2.7s Final UHF results ------------------ - Total SCF energy = -113.693648756111 - One electron energy = -222.894756270105 - Two electron energy = 74.997058624223 - Nuclear repulsion energy = 34.204048889771 + Total SCF energy = -113.693648756115 + One electron energy = -222.894756201772 + Two electron energy = 74.997058592676 + Nuclear repulsion energy = 34.204048852982 Sz = 0.5000 Sz(Sz+1) = 0.7500 S^2 = 0.8236 - Time for solution = 0.2s + Time for solution = 0.1s NWChem Gradients Module ----------------------- - + UHF ENERGY GRADIENTS @@ -2099,11 +2064,11 @@ task scf saddle 3 h -2.042057 0.086105 0.000000 -0.000004 -0.000051 0.000000 4 h 0.782278 2.083408 1.750620 0.000030 0.000019 -0.000007 5 h 0.782278 2.083408 -1.750620 0.000030 0.000019 0.000007 - + Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -113.69364876 -9.6D-08 0.00005 0.00003 0.00026 0.00042 33.8 +@ 10 -113.69364876 -9.6D-08 0.00005 0.00003 0.00026 0.00042 2.8 ok ok ok ok @@ -2112,11 +2077,11 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.43876 -0.00004 - 2 Stretch 1 3 1.33024 0.00003 + 1 Stretch 1 3 1.33025 0.00003 + 2 Stretch 1 2 1.43876 -0.00004 3 Stretch 1 4 1.07160 0.00001 4 Stretch 1 5 1.07160 0.00001 5 Bend 2 1 3 51.73815 -0.00005 @@ -2125,7 +2090,7 @@ task scf saddle 8 Bend 3 1 4 116.92861 0.00003 9 Bend 3 1 5 116.92861 0.00003 10 Bend 4 1 5 119.64869 -0.00001 - + ---------------------- Optimization converged @@ -2134,7 +2099,7 @@ task scf saddle Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 10 -113.69364876 -9.6D-08 0.00005 0.00003 0.00026 0.00042 33.8 +@ 10 -113.69364876 -9.6D-08 0.00005 0.00003 0.00026 0.00042 2.8 ok ok ok ok @@ -2143,11 +2108,11 @@ task scf saddle -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.43876 -0.00004 - 2 Stretch 1 3 1.33024 0.00003 + 1 Stretch 1 3 1.33025 0.00003 + 2 Stretch 1 2 1.43876 -0.00004 3 Stretch 1 4 1.07160 0.00001 4 Stretch 1 5 1.07160 0.00001 5 Bend 2 1 3 51.73815 -0.00005 @@ -2156,74 +2121,74 @@ task scf saddle 8 Bend 3 1 4 116.92861 0.00003 9 Bend 3 1 5 116.92861 0.00003 10 Bend 4 1 5 119.64869 -0.00001 - - - + + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- - 1 c 6.0000 0.09466376 0.66868922 0.00000000 - 2 o 8.0000 -0.16331978 -0.74675620 0.00000000 - 3 h 1.0000 -1.08060989 0.04556463 0.00000000 - 4 h 1.0000 0.41396355 1.10249213 0.92638809 - 5 h 1.0000 0.41396355 1.10249213 -0.92638809 - + 1 c 6.0000 0.09466377 0.66868922 0.00000000 + 2 o 8.0000 -0.16331977 -0.74675620 0.00000000 + 3 h 1.0000 -1.08060988 0.04556461 0.00000000 + 4 h 1.0000 0.41396354 1.10249214 0.92638809 + 5 h 1.0000 0.41396354 1.10249214 -0.92638809 + Atomic Mass ----------- - + c 12.000000 o 15.994910 h 1.007825 - - Effective nuclear repulsion energy (a.u.) 34.2040488898 + + Effective nuclear repulsion energy (a.u.) 34.2040488530 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - -1.8732068568 0.5454404266 0.0000000000 - + -1.8732066394 0.5454403843 0.0000000000 + Symmetry information -------------------- - + Group name Cs Group number 2 Group order 2 No. of unique centers 4 - + Symmetry unique atoms - + 1 2 3 4 - - + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- - 1 Stretch 1 2 1.43876 -0.04124 - 2 Stretch 1 3 1.33024 -0.06975 + 1 Stretch 1 3 1.33025 -0.06975 + 2 Stretch 1 2 1.43876 -0.04124 3 Stretch 1 4 1.07160 -0.00840 4 Stretch 1 5 1.07160 -0.00840 5 Bend 2 1 3 51.73815 -18.26185 6 Bend 2 1 4 116.85177 6.85177 7 Bend 2 1 5 116.85177 6.85177 - 8 Bend 3 1 4 116.92861 -7.02274 - 9 Bend 3 1 5 116.92861 -7.02274 + 8 Bend 3 1 4 116.92861 -7.02275 + 9 Bend 3 1 5 116.92861 -7.02275 10 Bend 4 1 5 119.64869 10.71138 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -2253,13 +2218,7 @@ task scf saddle - Task times cpu: 6.6s wall: 33.5s - - - NWChem Input Module - ------------------- - - + Task times cpu: 2.2s wall: 2.8s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -2270,12 +2229,11 @@ task scf saddle ------------------------------ create destroy get put acc scatter gather read&inc -calls: 7599 7599 5.53e+04 8321 1.92e+04 1137 0 0 -number of processes/call 1.33e+00 1.56e+00 1.79e+00 2.32e+00 0.00e+00 -bytes total: 2.63e+07 1.33e+07 7.24e+06 1.11e+05 0.00e+00 0.00e+00 -bytes remote: 6.86e+06 1.88e+06 4.43e+06 -1.82e+05 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 54648 bytes - +calls: 8386 8386 7.40e+04 8973 2.09e+04 1115 0 5173 +number of processes/call 1.14e+00 1.45e+00 1.30e+00 1.70e+00 0.00e+00 +bytes total: 2.69e+07 1.07e+07 5.84e+06 2.19e+05 0.00e+00 4.14e+04 +bytes remote: 6.09e+06 1.91e+06 3.08e+06 -2.38e+05 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 57032 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -2291,41 +2249,40 @@ MA usage statistics: maximum total M-bytes 2 23 + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 5.0" (2006), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - E. Apra, T. L. Windus, T. P. Straatsma, E. J. Bylaska, W. de Jong, K. Kowalski - S. Hirata, M. Valiev, M. T. Hackler, Y. Zhao, - R. J. Harrison, M. Dupuis, D. M. A. Smith, J. Nieplocha, - V. Tipparaju, M. Krishnan, A. A. Auer, E. Brown, G. Cisneros, - G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, - J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, - P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, - D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, - J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, - B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, - M. Stave, H. Taylor, G. Thomas, J. van Lenthe, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 5.0" (2006), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - - Total times cpu: 7.0s wall: 34.0s + Total times cpu: 2.2s wall: 2.8s diff --git a/QA/tests/scf_feco5/scf_feco5.out b/QA/tests/scf_feco5/scf_feco5.out index b034b7d772..ac6d385fab 100644 --- a/QA/tests/scf_feco5/scf_feco5.out +++ b/QA/tests/scf_feco5/scf_feco5.out @@ -1,12 +1,5 @@ argument 1 = scf_feco5.nw - argument 2 = -master - argument 3 = cagle.emsl.pnl.gov - argument 4 = 53359 - argument 5 = 1 - argument 6 = 2 - argument 7 = 0 - argument 8 = 0 - + ============================== echo of input deck ============================== @@ -67,88 +60,53 @@ task scf - - - Northwest Computational Chemistry Package (NWChem) 3.3.1 - -------------------------------------------------------- - - + + + Northwest Computational Chemistry Package (NWChem) 6.0 + ------------------------------------------------------ + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = cagle - program = /scratch/windus/nwchem/bin/SOLARIS/nwchem - date = Thu Jun 15 12:27:25 2000 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:21:26 2010 - compiled = Wed Jun 14 11:41:32 PDT 2000 - source = /scratch/windus/nwchem + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = scf_feco5.nw prefix = scf_feco5. - data base = ./scf_feco5.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/scf_feco5.db status = startup - nproc = 2 + nproc = 4 time left = -1s @@ -156,39 +114,42 @@ task scf Memory information ------------------ - heap = 7077889 doubles = 56.6 Mbytes - stack = 7077889 doubles = 56.6 Mbytes - global = 14155776 doubles = 113.2 Mbytes (distinct from heap & stack) - total = 28311554 doubles = 226.5 Mbytes - verify = yes - hardfail = no + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + + Turning off AUTOSYM since + SYMMETRY directive was detected! + ------ auto-z ------ Looking for out-of-plane bends - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 fe 26.0000 0.00000000 0.00000000 0.00000000 @@ -202,14 +163,14 @@ task scf 9 o 8.0000 3.98105520 3.98105520 0.00000000 10 o 8.0000 -5.43822254 1.45716734 0.00000000 11 o 8.0000 1.45716734 -5.43822254 0.00000000 - + Atomic Mass ----------- - + fe 55.934900 c 12.000000 o 15.994910 - + Effective nuclear repulsion energy (a.u.) 798.4956180942 @@ -218,26 +179,26 @@ task scf X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name D3h Group number 27 Group order 12 No. of unique centers 5 - + Symmetry unique atoms - + 1 2 4 6 9 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.80680 @@ -284,18 +245,35 @@ task scf 42 Torsion 1 3 7 10 -180.00000 43 Torsion 1 3 8 11 180.00000 44 Torsion 1 6 2 4 180.00000 - 45 Torsion 1 6 3 5 180.00000 + 45 Torsion 1 6 3 5 -180.00000 46 Torsion 1 6 7 10 180.00000 47 Torsion 1 6 8 11 180.00000 - 48 Torsion 1 7 2 4 180.00000 - 49 Torsion 1 7 3 5 -180.00000 + 48 Torsion 1 7 2 4 -180.00000 + 49 Torsion 1 7 3 5 180.00000 50 Torsion 1 7 6 9 180.00000 51 Torsion 1 7 8 11 180.00000 - 52 Torsion 1 8 2 4 -180.00000 - 53 Torsion 1 8 3 5 180.00000 + 52 Torsion 1 8 2 4 180.00000 + 53 Torsion 1 8 3 5 -180.00000 54 Torsion 1 8 6 9 180.00000 55 Torsion 1 8 7 10 180.00000 - + + + XYZ format geometry + ------------------- + 11 + geometry + fe 0.00000000 0.00000000 0.00000000 + c 0.00000000 0.00000000 1.80680057 + c 0.00000000 0.00000000 -1.80680057 + o 0.00000000 0.00000000 2.95880092 + o 0.00000000 0.00000000 -2.95880092 + c 1.29209669 1.29209669 0.00000000 + c -1.76503691 0.47294021 0.00000000 + c 0.47294021 -1.76503691 0.00000000 + o 2.10668384 2.10668384 0.00000000 + o -2.87778364 0.77109980 0.00000000 + o 0.77109980 -2.87778364 0.00000000 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -344,18 +322,17 @@ task scf library name resolved from: .nwchemrc - library file name is: + library file name is: - case s2: fe(co)5 --- Default SCF ... usually disk resident - ----------------------------------------------------------- - + case s2: fe(co)5 --- Default SCF ... usually disk resident + ----------------------------------------------------------- NWChem SCF Module ----------------- - - + + case s2: fe(co)5 --- Default SCF ... usually disk resident - - + + ao basis = "ao basis" functions = 119 @@ -365,7 +342,7 @@ task scf charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./scf_feco5.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/scf_feco5.movecs use symmetry = T symmetry adapt = T @@ -381,23 +358,23 @@ task scf Symmetry analysis of basis -------------------------- - + a1' 29 a1" 0 a2' 4 a2" 18 e' 48 e" 20 - - Forming initial guess at 5.0s - + Forming initial guess at 0.1s + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -1815.24436401 - + Non-variational initial energy ------------------------------ @@ -406,18 +383,18 @@ task scf 2-e energy = 1477.435746 HOMO = -0.233831 LUMO = -0.015291 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' 6 e" - + Orbital symmetries: - + 1 a1' 2 a1' 3 a2" 4 e' 5 e' 6 a1' 7 a1' 8 a2" 9 e' 10 e' 11 a1' 12 a2" 13 a1' 14 e' 15 e' @@ -430,9 +407,9 @@ task scf 46 e" 47 e' 48 e' 49 a1' 50 e" 51 e" 52 e' 53 e' 54 a2" 55 a2' 56 e' 57 e' 58 a1' - - Starting SCF solution at 11.1s + + Starting SCF solution at 0.3s @@ -440,56 +417,56 @@ task scf Quadratically convergent ROHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- - Integral file = ./scf_feco5.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/scf_feco5.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 44 Max. records in file = 560 + Max. records in memory = 23 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.440D+04 #integrals = 2.023D+06 #direct = 0.0% #cached =100.0% -File balance: exchanges= 1 moved= 2 time= 0.1 +File balance: exchanges= 0 moved= 0 time= 0.0 iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -1816.3884271991 1.87D+00 5.01D-01 13.0 - 2 -1816.6015405399 7.93D-01 2.38D-01 16.2 - 3 -1816.6471676247 5.87D-01 2.10D-01 17.9 - 4 -1816.6610428678 3.06D-01 9.19D-02 22.0 - 5 -1816.6770947119 7.76D-02 3.82D-02 29.4 - 6 -1816.6775042719 4.06D-03 1.48D-03 34.5 - 7 -1816.6775076986 2.04D-05 7.55D-06 44.3 + 1 -1816.3884272072 1.87D+00 5.01D-01 0.5 + 2 -1816.6015405480 7.93D-01 2.38D-01 0.6 + 3 -1816.6471676329 5.87D-01 2.10D-01 0.6 + 4 -1816.6610428754 3.06D-01 7.90D-02 0.8 + 5 -1816.6770947192 7.76D-02 3.82D-02 1.0 + 6 -1816.6775042792 4.06D-03 1.41D-03 1.2 + 7 -1816.6775077060 2.04D-05 7.55D-06 1.5 Final RHF results ------------------ - Total SCF energy = -1816.677507698624 - One-electron energy = -4092.290739066468 - Two-electron energy = 1477.117613273654 + Total SCF energy = -1816.677507705952 + One-electron energy = -4092.290739090937 + Two-electron energy = 1477.117613290794 Nuclear repulsion energy = 798.495618094190 - Time for solution = 38.1s + Time for solution = 1.3s + - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' 6 e" - + Orbital symmetries: - + 1 a1' 2 a1' 3 a2" 4 e' 5 e' 6 a1' 7 a2" 8 a1' 9 e' 10 e' 11 a2" 12 a1' 13 a1' 14 e' 15 e' @@ -502,7 +479,7 @@ File balance: exchanges= 1 moved= 2 time= 0.1 46 e" 47 e' 48 e' 49 e" 50 e" 51 a1' 52 a2" 53 e' 54 e' 55 a2' 56 e' 57 e' 58 a2" - + Final eigenvalues ----------------- @@ -565,123 +542,727 @@ File balance: exchanges= 1 moved= 2 time= 0.1 56 0.1242 57 0.1242 58 0.1382 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 25 Occ=2.000000D+00 E=-8.706148D-01 Symmetry=a1' Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.302347 2 C ls 44 0.302347 3 C ls - 6 -0.211002 1 Fe ls 62 -0.208837 5 O ls - 53 -0.208837 4 O ls 71 0.206865 6 C ls + 6 -0.211002 1 Fe ls 53 -0.208837 4 O ls + 62 -0.208837 5 O ls 71 0.206865 6 C ls 80 0.206865 7 C ls 89 0.206865 8 C ls - + Vector 26 Occ=2.000000D+00 E=-8.227910D-01 Symmetry=a2" Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.357608 3 C ls 35 -0.357608 2 C ls - 53 0.332295 4 O ls 62 -0.332295 5 O ls - 52 0.244330 4 O lz 61 0.244330 5 O lz - 56 0.216737 4 O lz 65 0.216737 5 O lz - + 35 0.357608 2 C ls 44 -0.357608 3 C ls + 53 -0.332295 4 O ls 62 0.332295 5 O ls + 52 -0.244330 4 O lz 61 -0.244330 5 O lz + 56 -0.216737 4 O lz 65 -0.216737 5 O lz + Vector 27 Occ=2.000000D+00 E=-8.007896D-01 Symmetry=e' Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.374094 6 C ls 98 -0.372114 9 O ls - 95 -0.195219 9 O lx 96 -0.195202 9 O ly - 89 -0.192134 8 C ls 116 0.191118 11 O ls - 80 -0.181959 7 C ls 107 0.180997 10 O ls - 100 -0.178381 9 O ly 99 -0.178303 9 O lx - + 89 0.359549 8 C ls 116 -0.357646 11 O ls + 80 -0.269380 7 C ls 107 0.267955 10 O ls + 114 0.256348 11 O ly 118 0.233895 11 O ly + 104 -0.192157 10 O lx 108 -0.174793 10 O lx + 85 0.158762 8 C ls + Vector 28 Occ=2.000000D+00 E=-8.007896D-01 Symmetry=e' Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 80 0.326912 7 C ls 107 -0.325182 10 O ls - 89 -0.321037 8 C ls 116 0.319339 11 O ls - 104 0.233126 10 O lx 114 -0.228944 11 O ly - 108 0.212449 10 O lx 118 -0.208599 11 O ly - + 71 0.363112 6 C ls 98 -0.361191 9 O ls + 80 -0.259644 7 C ls 107 0.258270 10 O ls + 96 -0.189609 9 O ly 95 -0.189350 9 O lx + 104 -0.184938 10 O lx 99 -0.173708 9 O lx + 100 -0.172505 9 O ly 108 -0.169745 10 O lx + Vector 29 Occ=2.000000D+00 E=-7.991258D-01 Symmetry=a1' Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 62 0.210119 5 O ls 53 0.210119 4 O ls - 61 -0.195828 5 O lz 52 0.195828 4 O lz - 89 0.195231 8 C ls 71 0.195231 6 C ls - 80 0.195231 7 C ls 65 -0.184963 5 O lz - 56 0.184963 4 O lz 116 -0.178899 11 O ls - + 53 0.210119 4 O ls 62 0.210119 5 O ls + 52 0.195828 4 O lz 61 -0.195828 5 O lz + 71 0.195231 6 C ls 80 0.195231 7 C ls + 89 0.195231 8 C ls 56 0.184963 4 O lz + 65 -0.184963 5 O lz 98 -0.178899 9 O ls + Vector 30 Occ=2.000000D+00 E=-7.302356D-01 Symmetry=a1' Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 43 0.202702 3 C lz 34 -0.202702 2 C lz - 61 -0.195104 5 O lz 52 0.195104 4 O lz + 34 -0.202702 2 C lz 43 0.202702 3 C lz + 52 0.195104 4 O lz 61 -0.195104 5 O lz 65 -0.179477 5 O lz 56 0.179477 4 O lz - 104 -0.164057 10 O lx 114 -0.164057 11 O ly - 6 -0.152768 1 Fe ls 108 -0.152329 10 O lx - + 114 -0.164057 11 O ly 104 -0.164057 10 O lx + 6 -0.152768 1 Fe ls 118 -0.152329 11 O ly + Vector 31 Occ=2.000000D+00 E=-6.833726D-01 Symmetry=e" Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.266360 1 Fe dyz 14 0.260329 1 Fe dyz - 55 0.253544 4 O ly 64 -0.253544 5 O ly - 51 0.248096 4 O ly 60 -0.248096 5 O ly - 33 0.169941 2 C ly 42 -0.169941 3 C ly - 37 0.162695 2 C ly 46 -0.162695 3 C ly - + 26 0.265015 1 Fe dxz 20 0.259014 1 Fe dxz + 54 0.252264 4 O lx 63 -0.252264 5 O lx + 59 -0.246843 5 O lx 50 0.246843 4 O lx + 32 0.169083 2 C lx 41 -0.169083 3 C lx + 36 0.161874 2 C lx 45 -0.161874 3 C lx + Vector 32 Occ=2.000000D+00 E=-6.833726D-01 Symmetry=e" Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.266360 1 Fe dxz 12 0.260329 1 Fe dxz - 54 0.253544 4 O lx 63 -0.253544 5 O lx - 59 -0.248096 5 O lx 50 0.248096 4 O lx - 32 0.169941 2 C lx 41 -0.169941 3 C lx - 36 0.162695 2 C lx 45 -0.162695 3 C lx - + 28 0.265015 1 Fe dyz 22 0.259014 1 Fe dyz + 55 0.252264 4 O ly 64 -0.252264 5 O ly + 60 -0.246843 5 O ly 51 0.246843 4 O ly + 33 0.169083 2 C ly 42 -0.169083 3 C ly + 46 -0.161874 3 C ly 37 0.161874 2 C ly + + Vector 33 Occ=2.000000D+00 E=-6.769748D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.332188 2 C ls 44 0.332188 3 C ls + 43 0.228306 3 C lz 34 0.228306 2 C lz + 52 -0.174131 4 O lz 61 -0.174131 5 O lz + 9 0.169746 1 Fe lz 38 0.160559 2 C lz + 47 0.160559 3 C lz 56 -0.158358 4 O lz + + Vector 34 Occ=2.000000D+00 E=-6.764663D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.231548 4 O lx 63 0.231548 5 O lx + 59 0.222977 5 O lx 50 0.222977 4 O lx + 71 0.211422 6 C ls 80 -0.172713 7 C ls + + Vector 35 Occ=2.000000D+00 E=-6.764663D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.231548 4 O ly 64 0.231548 5 O ly + 60 0.222977 5 O ly 51 0.222977 4 O ly + 89 -0.221780 8 C ls 87 -0.175379 8 C ly + + Vector 36 Occ=2.000000D+00 E=-6.546476D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.243481 9 O lx 95 0.236320 9 O lx + 109 -0.223254 10 O ly 100 -0.217264 9 O ly + 105 -0.215579 10 O ly 96 -0.209734 9 O ly + 78 -0.162009 7 C ly 69 -0.160520 6 C ly + + Vector 37 Occ=2.000000D+00 E=-6.546476D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.321805 11 O lx 113 0.311738 11 O lx + 109 0.240023 10 O ly 105 0.232946 10 O ly + 25 -0.194185 1 Fe dxy 86 0.186515 8 C lx + 90 0.176026 8 C lx 19 -0.172518 1 Fe dxy + + Vector 38 Occ=2.000000D+00 E=-6.417544D-01 Symmetry=a2' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 -0.267422 10 O ly 117 0.267422 11 O lx + 105 -0.250407 10 O ly 113 0.250407 11 O lx + 100 0.195767 9 O ly 99 -0.195767 9 O lx + 96 0.183310 9 O ly 95 -0.183310 9 O lx + + Vector 39 Occ=2.000000D+00 E=-6.322426D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.295059 11 O lz 115 0.277669 11 O lz + 110 -0.269686 10 O lz 106 -0.253792 10 O lz + 88 0.170378 8 C lz 92 0.165063 8 C lz + 79 -0.155727 7 C lz 83 -0.150869 7 C lz + + Vector 40 Occ=2.000000D+00 E=-6.322426D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 0.326056 9 O lz 97 0.306839 9 O lz + 70 0.188277 6 C lz 110 -0.185001 10 O lz + 74 0.182403 6 C lz 106 -0.174098 10 O lz + + Vector 41 Occ=2.000000D+00 E=-6.288249D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.385858 6 C ls 89 -0.309134 8 C ls + 25 0.211848 1 Fe dxy 19 0.189113 1 Fe dxy + 55 -0.186089 4 O ly 64 -0.186089 5 O ly + 68 -0.184353 6 C lx 87 -0.177771 8 C ly + 51 -0.169198 4 O ly 60 -0.169198 5 O ly + + Vector 42 Occ=2.000000D+00 E=-6.288249D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.401254 7 C ls 89 -0.267072 8 C ls + 77 0.245942 7 C lx 54 0.186089 4 O lx + 63 0.186089 5 O lx 81 0.182403 7 C lx + 87 -0.172960 8 C ly 50 0.169198 4 O lx + 59 0.169198 5 O lx 104 -0.151703 10 O lx + + Vector 43 Occ=2.000000D+00 E=-6.193138D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.347211 2 C ls 44 0.347211 3 C ls + 71 -0.268284 6 C ls 80 -0.268284 7 C ls + 89 -0.268284 8 C ls 43 0.198417 3 C lz + 34 -0.198417 2 C lz 29 0.195139 1 Fe dzz + 77 -0.177195 7 C lx 87 -0.177195 8 C ly + + Vector 44 Occ=2.000000D+00 E=-6.050385D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.284854 2 C ls 44 -0.284854 3 C ls + 110 -0.227715 10 O lz 101 -0.227715 9 O lz + 119 -0.227715 11 O lz 106 -0.210987 10 O lz + 97 -0.210987 9 O lz 115 -0.210987 11 O lz + 43 -0.185392 3 C lz 34 -0.185392 2 C lz + + Vector 45 Occ=2.000000D+00 E=-4.815081D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.915814 1 Fe dxz 20 0.893172 1 Fe dxz + 63 0.171279 5 O lx 54 -0.171279 4 O lx + 110 0.165586 10 O lz + + Vector 46 Occ=2.000000D+00 E=-4.815081D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.915814 1 Fe dyz 22 0.893172 1 Fe dyz + 64 0.171279 5 O ly 55 -0.171279 4 O ly + 119 0.170984 11 O lz + + Vector 47 Occ=2.000000D+00 E=-3.311261D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.694035 1 Fe dxy 11 -0.666274 1 Fe lx + 19 0.653559 1 Fe dxy 12 -0.481542 1 Fe ly + 71 0.209072 6 C ls 117 0.207868 11 O lx + 109 0.177632 10 O ly 113 0.150789 11 O lx + + Vector 48 Occ=2.000000D+00 E=-3.311261D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.666274 1 Fe ly 11 -0.481542 1 Fe lx + 24 -0.347017 1 Fe dxx 27 0.347017 1 Fe dyy + 18 -0.326780 1 Fe dxx 21 0.326780 1 Fe dyy + 89 0.197886 8 C ls 80 -0.164237 7 C ls + 99 0.163188 9 O lx + + Vector 49 Occ=0.000000D+00 E= 7.628334D-02 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.368848 1 Fe dxz 26 0.351891 1 Fe dxz + 74 -0.309858 6 C lz 45 0.272164 3 C lx + 36 -0.272164 2 C lx 101 0.253712 9 O lz + 22 0.248166 1 Fe dyz 28 0.236757 1 Fe dyz + 63 -0.208700 5 O lx 54 0.208700 4 O lx + + Vector 50 Occ=0.000000D+00 E= 7.628334D-02 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.368848 1 Fe dyz 28 0.351891 1 Fe dyz + 92 0.298648 8 C lz 46 0.272164 3 C ly + 37 -0.272164 2 C ly 20 -0.248166 1 Fe dxz + 119 -0.244533 11 O lz 83 -0.238042 7 C lz + 26 -0.236757 1 Fe dxz 64 -0.208700 5 O ly + + Vector 51 Occ=0.000000D+00 E= 9.863511D-02 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.202280 1 Fe ls 10 -1.364425 1 Fe ls + 89 -0.224506 8 C ls 71 -0.224506 6 C ls + 80 -0.224506 7 C ls 44 -0.170321 3 C ls + 35 -0.170321 2 C ls + + Vector 52 Occ=0.000000D+00 E= 1.049466D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.309584 1 Fe lz 13 -0.400108 1 Fe lz + 35 -0.341399 2 C ls 44 0.341399 3 C ls + 110 -0.179072 10 O lz 101 -0.179072 9 O lz + 119 -0.179072 11 O lz + + Vector 53 Occ=0.000000D+00 E= 1.093125D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.317569 1 Fe ly 12 -0.694436 1 Fe ly + 89 0.297756 8 C ls 71 -0.251983 6 C ls + 19 0.224025 1 Fe dxy 25 0.215731 1 Fe dxy + 55 -0.198677 4 O ly 64 -0.198677 5 O ly + 46 0.190267 3 C ly 37 0.190267 2 C ly + + Vector 54 Occ=0.000000D+00 E= 1.093125D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.317569 1 Fe lx 11 -0.694436 1 Fe lx + 80 0.317392 7 C ls 63 -0.198677 5 O lx + 54 -0.198677 4 O lx 71 -0.198337 6 C ls + 36 0.190267 2 C lx 45 0.190267 3 C lx + 19 0.176331 1 Fe dxy 81 -0.171582 7 C lx + + Vector 55 Occ=0.000000D+00 E= 1.213409D-01 Symmetry=a2' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 0.403846 8 C lx 82 -0.403846 7 C ly + 73 0.295635 6 C ly 72 -0.295635 6 C lx + 117 -0.285720 11 O lx 109 0.285720 10 O ly + 86 0.260069 8 C lx 78 -0.260069 7 C ly + 99 0.209162 9 O lx 100 -0.209162 9 O ly + + Vector 56 Occ=0.000000D+00 E= 1.241828D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.589933 1 Fe ly 15 0.545782 1 Fe lx + 37 -0.340529 2 C ly 46 -0.340529 3 C ly + 45 -0.315043 3 C lx 36 -0.315043 2 C lx + 12 -0.309187 1 Fe ly 11 -0.286047 1 Fe lx + 64 0.212587 5 O ly 55 0.212587 4 O ly + + Vector 57 Occ=0.000000D+00 E= 1.241828D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.589933 1 Fe lx 16 -0.545782 1 Fe ly + 36 -0.340529 2 C lx 45 -0.340529 3 C lx + 46 0.315043 3 C ly 37 0.315043 2 C ly + 11 -0.309187 1 Fe lx 12 0.286047 1 Fe ly + 54 0.212587 4 O lx 63 0.212587 5 O lx + + Vector 58 Occ=0.000000D+00 E= 1.381889D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.419024 1 Fe lz 17 -1.157077 1 Fe lz + 44 0.491321 3 C ls 35 -0.491321 2 C ls + 38 0.388577 2 C lz 47 0.388577 3 C lz + 83 0.272236 7 C lz 74 0.272236 6 C lz + 92 0.272236 8 C lz 79 0.231566 7 C lz + + Vector 59 Occ=0.000000D+00 E= 1.555099D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.494825 1 Fe ly 25 -0.434194 1 Fe dxy + 82 -0.415712 7 C ly 19 -0.412887 1 Fe dxy + 12 -0.304070 1 Fe ly 89 -0.283796 8 C ls + 78 -0.277234 7 C ly 109 0.276630 10 O ly + 72 0.234408 6 C lx 116 0.219450 11 O ls + + Vector 60 Occ=0.000000D+00 E= 1.555099D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.494825 1 Fe lx 25 -0.418207 1 Fe dxy + 90 -0.411243 8 C lx 19 -0.397684 1 Fe dxy + 11 -0.304070 1 Fe lx 80 -0.286663 7 C ls + 86 -0.274702 8 C lx 117 0.274674 11 O lx + 73 0.242177 6 C ly 107 0.221667 10 O ls + + Vector 61 Occ=0.000000D+00 E= 2.046553D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.423641 7 C lz 74 -0.422851 6 C lz + 45 -0.357206 3 C lx 36 0.357206 2 C lx + 110 -0.287286 10 O lz 101 0.286750 9 O lz + 79 0.282358 7 C lz 70 -0.281832 6 C lz + 41 -0.251837 3 C lx 32 0.251837 2 C lx + + Vector 62 Occ=0.000000D+00 E= 2.046553D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.488723 8 C lz 46 -0.357206 3 C ly + 37 0.357206 2 C ly 119 -0.331419 11 O lz + 88 0.325735 8 C lz 33 0.251837 2 C ly + 42 -0.251837 3 C ly 74 -0.245046 6 C lz + 83 -0.243677 7 C lz 64 0.232702 5 O ly + + Vector 63 Occ=0.000000D+00 E= 2.805607D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.523678 1 Fe dzz 35 -0.509030 2 C ls + 44 -0.509030 3 C ls 62 0.493866 5 O ls + 53 0.493866 4 O ls 23 0.472782 1 Fe dzz + 10 -0.427693 1 Fe ls 47 0.426300 3 C lz + 38 -0.426300 2 C lz 71 0.357230 6 C ls + + Vector 64 Occ=0.000000D+00 E= 4.961050D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.252689 1 Fe lz 47 1.887975 3 C lz + 38 1.887975 2 C lz 17 -1.310401 1 Fe lz + 53 -1.054872 4 O ls 62 1.054872 5 O ls + 44 0.974399 3 C ls 35 -0.974399 2 C ls + 83 -0.408066 7 C lz 92 -0.408066 8 C lz + + Vector 65 Occ=0.000000D+00 E= 5.028699D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.389091 1 Fe ls 35 -1.201632 2 C ls + 44 -1.201632 3 C ls 89 -1.074803 8 C ls + 71 -1.074803 6 C ls 80 -1.074803 7 C ls + 62 0.626843 5 O ls 53 0.626843 4 O ls + 14 0.578790 1 Fe ls 107 0.484533 10 O ls + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 2255.012792094188 0.000000000000 0.000000000000 + 0.000000000000 2255.012792094188 0.000000000000 + 0.000000000000 0.000000000000 1950.260605202691 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 Fe 26 25.25 1.99 8.00 7.65 0.94 0.21 3.00 3.45 + 2 C 6 5.71 1.99 1.78 1.94 + 3 C 6 5.71 1.99 1.78 1.94 + 4 O 8 8.47 1.99 2.51 3.98 + 5 O 8 8.47 1.99 2.51 3.98 + 6 C 6 5.63 1.99 1.77 1.87 + 7 C 6 5.63 1.99 1.77 1.87 + 8 C 6 5.63 1.99 1.77 1.87 + 9 O 8 8.50 1.99 2.51 4.00 + 10 O 8 8.50 1.99 2.51 4.00 + 11 O 8 8.50 1.99 2.51 4.00 + + Parallel integral file used 49 records with 0 large values + + + Task times cpu: 1.5s wall: 1.6s + + + NWChem Input Module + ------------------- + + + case s3a: fe(co)5 --- Semi-direct SCF ... 75% caching + ----------------------------------------------------- + NWChem SCF Module + ----------------- + + + case s3a: fe(co)5 --- Semi-direct SCF ... 75% caching + + + + ao basis = "ao basis" + functions = 119 + atoms = 11 + closed shells = 48 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/scf_feco5.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + fe 3-21g 7 29 5s4p2d + o 3-21g 3 9 3s2p + c 3-21g 3 9 3s2p + + + Symmetry analysis of basis + -------------------------- + + a1' 29 + a1" 0 + a2' 4 + a2" 18 + e' 48 + e" 20 + + + Forming initial guess at 1.7s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -1815.24436401 + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/scf_feco5.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 65534 + Max. records in memory = 0 Max. records in file = 3 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 2.042D+04 #integrals = 1.481D+06 #direct = 32.9% #cached = 67.1% + + + Non-variational initial energy + ------------------------------ + + Total energy = -1818.607109 + 1-e energy = -4094.538473 + 2-e energy = 1477.435746 + HOMO = -0.233831 + LUMO = -0.015290 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 a2" 4 e' 5 e' + 6 a1' 7 a1' 8 a2" 9 e' 10 e' + 11 a1' 12 a2" 13 a1' 14 e' 15 e' + 16 a1' 17 a2" 18 e' 19 e' 20 a1' + 21 a2" 22 e' 23 e' 24 a1' 25 a1' + 26 a2" 27 e' 28 e' 29 a1' 30 a1' + 31 e" 32 e" 33 a2" 34 e' 35 e' + 36 e' 37 e' 38 a2' 39 e" 40 e" + 41 a1' 42 e' 43 e' 44 a2" 45 e" + 46 e" 47 e' 48 e' 49 a1' 50 e" + 51 e" 52 e' 53 e' 54 a2" 55 a2' + 56 e' 57 e' 58 a1' + + + Starting SCF solution at 2.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1816.3884286943 1.87D+00 5.01D-01 1.9 + 2 -1816.6015418484 7.93D-01 2.38D-01 2.1 + 3 -1816.6471691708 5.87D-01 2.10D-01 2.1 + 4 -1816.6610445015 3.06D-01 8.68D-02 2.3 + 5 -1816.6770962185 7.76D-02 3.82D-02 2.7 + 6 -1816.6775059877 4.06D-03 1.52D-03 2.9 + 7 -1816.6775094116 2.04D-05 7.54D-06 3.4 + + + Final RHF results + ------------------ + + Total SCF energy = -1816.677509411562 + One-electron energy = -4092.290745047753 + Two-electron energy = 1477.117617542000 + Nuclear repulsion energy = 798.495618094190 + + Time for solution = 1.6s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 a2" 4 e' 5 e' + 6 a1' 7 a2" 8 a1' 9 e' 10 e' + 11 a2" 12 a1' 13 a1' 14 e' 15 e' + 16 a1' 17 a2" 18 e' 19 e' 20 a1' + 21 a2" 22 a1' 23 e' 24 e' 25 a1' + 26 a2" 27 e' 28 e' 29 a1' 30 a1' + 31 e" 32 e" 33 a2" 34 e' 35 e' + 36 e' 37 e' 38 a2' 39 e" 40 e" + 41 e' 42 e' 43 a1' 44 a2" 45 e" + 46 e" 47 e' 48 e' 49 e" 50 e" + 51 a1' 52 a2" 53 e' 54 e' 55 a2' + 56 e' 57 e' 58 a2" + + Final eigenvalues + ----------------- + + 1 + 1 -259.8147 + 2 -31.8753 + 3 -27.3166 + 4 -27.3115 + 5 -27.3115 + 6 -20.6092 + 7 -20.6087 + 8 -20.5806 + 9 -20.5801 + 10 -20.5801 + 11 -11.3717 + 12 -11.3710 + 13 -11.3538 + 14 -11.3529 + 15 -11.3529 + 16 -4.1718 + 17 -2.7392 + 18 -2.7276 + 19 -2.7276 + 20 -1.5608 + 21 -1.5603 + 22 -1.5360 + 23 -1.5350 + 24 -1.5350 + 25 -0.8706 + 26 -0.8228 + 27 -0.8008 + 28 -0.8008 + 29 -0.7991 + 30 -0.7302 + 31 -0.6834 + 32 -0.6834 + 33 -0.6770 + 34 -0.6765 + 35 -0.6765 + 36 -0.6546 + 37 -0.6546 + 38 -0.6418 + 39 -0.6322 + 40 -0.6322 + 41 -0.6288 + 42 -0.6288 + 43 -0.6193 + 44 -0.6050 + 45 -0.4815 + 46 -0.4815 + 47 -0.3311 + 48 -0.3311 + 49 0.0763 + 50 0.0763 + 51 0.0986 + 52 0.1049 + 53 0.1093 + 54 0.1093 + 55 0.1213 + 56 0.1242 + 57 0.1242 + 58 0.1382 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 25 Occ=2.000000D+00 E=-8.706148D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.302347 2 C ls 44 0.302347 3 C ls + 6 -0.211001 1 Fe ls 53 -0.208837 4 O ls + 62 -0.208837 5 O ls 71 0.206865 6 C ls + 80 0.206865 7 C ls 89 0.206865 8 C ls + + Vector 26 Occ=2.000000D+00 E=-8.227912D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 0.357609 3 C ls 35 -0.357609 2 C ls + 62 -0.332295 5 O ls 53 0.332295 4 O ls + 61 0.244330 5 O lz 52 0.244330 4 O lz + 56 0.216736 4 O lz 65 0.216736 5 O lz + + Vector 27 Occ=2.000000D+00 E=-8.007896D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.373275 6 C ls 98 -0.371300 9 O ls + 80 -0.208660 7 C ls 107 0.207556 10 O ls + 96 -0.194819 9 O ly 95 -0.194746 9 O lx + 99 -0.178121 9 O lx 100 -0.177782 9 O ly + 67 0.164823 6 C ls 89 -0.164615 8 C ls + + Vector 28 Occ=2.000000D+00 E=-8.007896D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.335981 8 C ls 116 -0.334202 11 O ls + 80 -0.310551 7 C ls 107 0.308908 10 O ls + 114 0.239580 11 O ly 104 -0.221477 10 O lx + 118 0.218397 11 O ly 108 -0.201729 10 O lx + + Vector 29 Occ=2.000000D+00 E=-7.991258D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 0.210119 4 O ls 62 0.210119 5 O ls + 52 0.195828 4 O lz 61 -0.195828 5 O lz + 71 0.195230 6 C ls 89 0.195230 8 C ls + 80 0.195230 7 C ls 56 0.184963 4 O lz + 65 -0.184963 5 O lz 98 -0.178899 9 O ls + + Vector 30 Occ=2.000000D+00 E=-7.302358D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.202702 3 C lz 34 -0.202702 2 C lz + 52 0.195104 4 O lz 61 -0.195104 5 O lz + 65 -0.179477 5 O lz 56 0.179477 4 O lz + 104 -0.164057 10 O lx 114 -0.164057 11 O ly + 6 -0.152768 1 Fe ls 108 -0.152329 10 O lx + + Vector 31 Occ=2.000000D+00 E=-6.833727D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.236504 1 Fe dxz 20 0.231149 1 Fe dxz + 63 -0.225124 5 O lx 54 0.225124 4 O lx + 59 -0.220287 5 O lx 50 0.220287 4 O lx + 32 0.150892 2 C lx 41 -0.150892 3 C lx + + Vector 32 Occ=2.000000D+00 E=-6.833727D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.236504 1 Fe dyz 22 0.231149 1 Fe dyz + 55 0.225124 4 O ly 64 -0.225124 5 O ly + 60 -0.220287 5 O ly 51 0.220287 4 O ly + 33 0.150892 2 C ly 42 -0.150892 3 C ly + Vector 33 Occ=2.000000D+00 E=-6.769748D-01 Symmetry=a2" Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.332188 2 C ls 44 -0.332188 3 C ls - 34 -0.228306 2 C lz 43 -0.228306 3 C lz + 43 -0.228306 3 C lz 34 -0.228306 2 C lz 52 0.174131 4 O lz 61 0.174131 5 O lz - 9 -0.169746 1 Fe lz 38 -0.160559 2 C lz - 47 -0.160559 3 C lz 56 0.158358 4 O lz - + 9 -0.169746 1 Fe lz 38 -0.160558 2 C lz + 47 -0.160558 3 C lz 65 0.158358 5 O lz + Vector 34 Occ=2.000000D+00 E=-6.764663D-01 Symmetry=e' Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.224690 6 C ls 54 0.191474 4 O lx - 63 0.191474 5 O lx 50 0.184387 4 O lx - 59 0.184387 5 O lx 64 0.168833 5 O ly - 55 0.168833 4 O ly 60 0.162583 5 O ly - 51 0.162583 4 O ly - + 54 0.255277 4 O lx 63 0.255277 5 O lx + 50 0.245828 4 O lx 59 0.245828 5 O lx + 80 -0.217635 7 C ls 77 -0.169246 7 C lx + 32 0.159350 2 C lx 41 0.159350 3 C lx + 71 0.158718 6 C ls + Vector 35 Occ=2.000000D+00 E=-6.764663D-01 Symmetry=e' Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.201647 8 C ls 64 -0.191474 5 O ly - 55 -0.191474 4 O ly 80 -0.187527 7 C ls - 60 -0.184387 5 O ly 51 -0.184387 4 O ly - 54 0.168833 4 O lx 63 0.168833 5 O lx - 50 0.162583 4 O lx 59 0.162583 5 O lx - - Vector 36 Occ=2.000000D+00 E=-6.546476D-01 Symmetry=e' + 64 0.255277 5 O ly 55 0.255277 4 O ly + 60 0.245828 5 O ly 51 0.245828 4 O ly + 89 -0.217287 8 C ls 87 -0.168934 8 C ly + 71 0.159667 6 C ls 42 0.159350 3 C ly + 33 0.159350 2 C ly + + Vector 36 Occ=2.000000D+00 E=-6.546475D-01 Symmetry=e' Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 117 0.327286 11 O lx 113 0.316938 11 O lx - 109 0.207659 10 O ly 105 0.201684 10 O ly - 86 0.194886 8 C lx 17 -0.184894 1 Fe dxy - 90 0.182405 8 C lx 11 -0.164264 1 Fe dxy - - Vector 37 Occ=2.000000D+00 E=-6.546476D-01 Symmetry=e' + 117 0.303570 11 O lx 113 0.294232 11 O lx + 109 0.278793 10 O ly 105 0.270360 10 O ly + 25 -0.201283 1 Fe dxy 19 -0.178824 1 Fe dxy + 86 0.168486 8 C lx 90 0.161194 8 C lx + + Vector 37 Occ=2.000000D+00 E=-6.546475D-01 Symmetry=e' Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 109 0.253636 10 O ly 105 0.245075 10 O ly - 99 -0.238525 9 O lx 95 -0.231801 9 O lx - 100 0.200175 9 O ly 96 0.192911 9 O ly - 78 0.176571 7 C ly 69 0.163277 6 C ly - 82 0.157987 7 C ly - + 99 0.242765 9 O lx 95 0.235206 9 O lx + 100 -0.234821 9 O ly 96 -0.227151 9 O ly + 109 -0.172419 10 O ly 105 -0.166263 10 O ly + 69 -0.151391 6 C ly + Vector 38 Occ=2.000000D+00 E=-6.417544D-01 Symmetry=a2' Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -689,1868 +1270,52 @@ File balance: exchanges= 1 moved= 2 time= 0.1 105 0.250407 10 O ly 113 -0.250407 11 O lx 99 0.195767 9 O lx 100 -0.195767 9 O ly 95 0.183310 9 O lx 96 -0.183310 9 O ly - + Vector 39 Occ=2.000000D+00 E=-6.322426D-01 Symmetry=e" Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 119 0.319899 11 O lz 115 0.301045 11 O lz - 110 -0.218820 10 O lz 106 -0.205924 10 O lz - 88 0.184722 8 C lz 92 0.178959 8 C lz - 55 0.157072 4 O ly 64 -0.157072 5 O ly - + 110 0.315202 10 O lz 106 0.296625 10 O lz + 101 -0.233118 9 O lz 97 -0.219379 9 O lz + 79 0.182010 7 C lz 83 0.176331 7 C lz + 63 -0.176275 5 O lx 54 0.176275 4 O lx + 59 -0.162733 5 O lx 50 0.162733 4 O lx + Vector 40 Occ=2.000000D+00 E=-6.322426D-01 Symmetry=e" Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 101 0.311030 9 O lz 97 0.292698 9 O lz - 110 -0.243051 10 O lz 106 -0.228727 10 O lz - 70 0.179600 6 C lz 74 0.173997 6 C lz - 63 0.157072 5 O lx 54 -0.157072 4 O lx - + 119 0.316573 11 O lz 115 0.297915 11 O lz + 101 -0.229374 9 O lz 97 -0.215855 9 O lz + 88 0.182801 8 C lz 92 0.177098 8 C lz + 64 -0.176275 5 O ly 55 0.176275 4 O ly + 60 -0.162733 5 O ly 51 0.162733 4 O ly + Vector 41 Occ=2.000000D+00 E=-6.288249D-01 Symmetry=e' Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 71 0.396184 6 C ls 80 -0.284388 7 C ls - 17 0.217518 1 Fe dxy 11 0.194174 1 Fe dxy - 69 -0.185548 6 C ly 63 -0.177426 5 O lx - 54 -0.177426 4 O lx 68 -0.166006 6 C lx - 77 -0.161833 7 C lx 59 -0.161322 5 O lx - + 71 0.394236 6 C ls 89 -0.289868 8 C ls + 25 0.216448 1 Fe dxy 19 0.193219 1 Fe dxy + 68 -0.185414 6 C lx 64 -0.179395 5 O ly + 55 -0.179395 4 O ly 87 -0.165348 8 C ly + 69 -0.164411 6 C ly 60 -0.163112 5 O ly + Vector 42 Occ=2.000000D+00 E=-6.288249D-01 Symmetry=e' Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 89 0.392929 8 C ls 80 -0.293283 7 C ls - 87 0.242155 8 C ly 77 -0.187957 7 C lx - 91 0.179803 8 C ly 55 0.177426 4 O ly - 64 0.177426 5 O ly 51 0.161322 4 O ly - 60 0.161322 5 O ly - + 80 0.394967 7 C ls 89 -0.287869 8 C ls + 77 0.243124 7 C lx 87 -0.184873 8 C ly + 81 0.180477 7 C lx 54 0.179395 4 O lx + 63 0.179395 5 O lx 50 0.163112 4 O lx + 59 0.163112 5 O lx + Vector 43 Occ=2.000000D+00 E=-6.193138D-01 Symmetry=a1' Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 44 0.347211 3 C ls 35 0.347211 2 C ls - 71 -0.268284 6 C ls 80 -0.268284 7 C ls - 89 -0.268284 8 C ls 34 -0.198417 2 C lz - 43 0.198417 3 C lz 21 0.195139 1 Fe dzz + 35 0.347213 2 C ls 44 0.347213 3 C ls + 71 -0.268283 6 C ls 80 -0.268283 7 C ls + 89 -0.268283 8 C ls 34 -0.198417 2 C lz + 43 0.198417 3 C lz 29 0.195139 1 Fe dzz 77 -0.177195 7 C lx 87 -0.177195 8 C ly - - Vector 44 Occ=2.000000D+00 E=-6.050385D-01 Symmetry=a2" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.284854 3 C ls 35 -0.284854 2 C ls - 101 0.227715 9 O lz 110 0.227715 10 O lz - 119 0.227715 11 O lz 97 0.210987 9 O lz - 115 0.210987 11 O lz 106 0.210987 10 O lz - 43 0.185392 3 C lz 34 0.185392 2 C lz - - Vector 45 Occ=2.000000D+00 E=-4.815081D-01 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.851213 1 Fe dxz 12 0.830169 1 Fe dxz - 20 -0.342280 1 Fe dyz 14 -0.333818 1 Fe dyz - 110 0.173267 10 O lz 54 -0.159197 4 O lx - 63 0.159197 5 O lx - - Vector 46 Occ=2.000000D+00 E=-4.815081D-01 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.851213 1 Fe dyz 14 0.830169 1 Fe dyz - 18 0.342280 1 Fe dxz 12 0.333818 1 Fe dxz - 101 -0.160546 9 O lz 55 -0.159197 4 O ly - 64 0.159197 5 O ly - - Vector 47 Occ=2.000000D+00 E=-3.311261D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.702928 1 Fe dxy 11 0.661933 1 Fe dxy - 24 -0.587338 1 Fe ly 23 -0.575185 1 Fe lx - 71 0.211750 6 C ls 109 0.196214 10 O ly - 117 0.194225 11 O lx - - Vector 48 Occ=2.000000D+00 E=-3.311261D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 23 0.587338 1 Fe lx 24 -0.575185 1 Fe ly - 16 0.351464 1 Fe dxx 19 -0.351464 1 Fe dyy - 13 -0.330967 1 Fe dyy 10 0.330967 1 Fe dxx - 80 0.184488 7 C ls 89 -0.182274 8 C ls - 100 0.159022 9 O ly 99 -0.158152 9 O lx - - Vector 49 Occ=0.000000D+00 E= 7.628334D-02 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.380742 1 Fe dyz 20 0.363238 1 Fe dyz - 92 0.303376 8 C lz 46 0.280941 3 C ly - 37 -0.280941 2 C ly 119 -0.248404 11 O lz - 12 -0.229501 1 Fe dxz 83 -0.227424 7 C lz - 18 -0.218950 1 Fe dxz 55 0.215430 4 O ly - - Vector 50 Occ=0.000000D+00 E= 7.628334D-02 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.380742 1 Fe dxz 18 0.363238 1 Fe dxz - 74 -0.306458 6 C lz 36 -0.280941 2 C lx - 45 0.280941 3 C lx 101 0.250928 9 O lz - 14 0.229501 1 Fe dyz 83 0.219005 7 C lz - 20 0.218950 1 Fe dyz 54 0.215430 4 O lx - - Vector 51 Occ=0.000000D+00 E= 9.863511D-02 Symmetry=a1' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 2.202280 1 Fe ls 22 -1.364425 1 Fe ls - 80 -0.224506 7 C ls 71 -0.224506 6 C ls - 89 -0.224506 8 C ls 35 -0.170321 2 C ls - 44 -0.170321 3 C ls - - Vector 52 Occ=0.000000D+00 E= 1.049466D-01 Symmetry=a2" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.309584 1 Fe lz 25 -0.400108 1 Fe lz - 35 -0.341399 2 C ls 44 0.341399 3 C ls - 101 -0.179072 9 O lz 119 -0.179072 11 O lz - 110 -0.179072 10 O lz - - Vector 53 Occ=0.000000D+00 E= 1.093125D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.105682 1 Fe ly 27 0.733547 1 Fe lx - 24 -0.582759 1 Fe ly 23 -0.386622 1 Fe lx - 71 -0.314306 6 C ls 11 0.279433 1 Fe dxy - 17 0.269088 1 Fe dxy 89 0.212228 8 C ls - 55 -0.166727 4 O ly 64 -0.166727 5 O ly - - Vector 54 Occ=0.000000D+00 E= 1.093125D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 1.105682 1 Fe lx 28 -0.733547 1 Fe ly - 23 -0.582759 1 Fe lx 24 0.386622 1 Fe ly - 80 0.303995 7 C ls 89 -0.240400 8 C ls - 63 -0.166727 5 O lx 54 -0.166727 4 O lx - 81 -0.164551 7 C lx 45 0.159669 3 C lx - - Vector 55 Occ=0.000000D+00 E= 1.213409D-01 Symmetry=a2' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 82 0.403846 7 C ly 90 -0.403846 8 C lx - 72 0.295635 6 C lx 73 -0.295635 6 C ly - 109 -0.285720 10 O ly 117 0.285720 11 O lx - 78 0.260069 7 C ly 86 -0.260069 8 C lx - 99 -0.209162 9 O lx 100 0.209162 9 O ly - - Vector 56 Occ=0.000000D+00 E= 1.241828D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.627973 1 Fe ly 27 0.501546 1 Fe lx - 46 -0.362487 3 C ly 37 -0.362487 2 C ly - 24 -0.329124 1 Fe ly 45 -0.289509 3 C lx - 36 -0.289509 2 C lx 23 -0.262863 1 Fe lx - 55 0.226295 4 O ly 64 0.226295 5 O ly - - Vector 57 Occ=0.000000D+00 E= 1.241828D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.627973 1 Fe lx 28 -0.501546 1 Fe ly - 45 -0.362487 3 C lx 36 -0.362487 2 C lx - 23 -0.329124 1 Fe lx 37 0.289509 2 C ly - 46 0.289509 3 C ly 24 0.262863 1 Fe ly - 63 0.226295 5 O lx 54 0.226295 4 O lx - - Vector 58 Occ=0.000000D+00 E= 1.381889D-01 Symmetry=a2" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.419024 1 Fe lz 29 -1.157077 1 Fe lz - 35 -0.491321 2 C ls 44 0.491321 3 C ls - 47 0.388577 3 C lz 38 0.388577 2 C lz - 83 0.272236 7 C lz 92 0.272236 8 C lz - 74 0.272236 6 C lz 88 0.231566 8 C lz - - Vector 59 Occ=0.000000D+00 E= 1.555099D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.355230 1 Fe ly 27 -0.344601 1 Fe lx - 72 0.315301 6 C lx 73 -0.314631 6 C ly - 16 -0.301388 1 Fe dxx 19 0.301388 1 Fe dyy - 10 -0.286597 1 Fe dxx 13 0.286597 1 Fe dyy - 89 -0.257988 8 C ls 80 0.253503 7 C ls - - Vector 60 Occ=0.000000D+00 E= 1.555099D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.602775 1 Fe dxy 11 0.573195 1 Fe dxy - 90 0.379806 8 C lx 82 0.373484 7 C ly - 27 -0.355230 1 Fe lx 28 -0.344601 1 Fe ly - 71 -0.295309 6 C ls 86 0.245114 8 C lx - 78 0.240636 7 C ly 117 -0.234203 11 O lx - - Vector 61 Occ=0.000000D+00 E= 2.046553D-01 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 92 0.456552 8 C lz 83 -0.379300 7 C lz - 119 -0.309603 11 O lz 88 0.304293 8 C lz - 46 -0.299410 3 C ly 37 0.299410 2 C ly - 110 0.257216 10 O lz 79 -0.252805 7 C lz - 45 0.216778 3 C lx 36 -0.216778 2 C lx - - Vector 62 Occ=0.000000D+00 E= 2.046553D-01 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 74 0.482579 6 C lz 101 -0.327253 9 O lz - 70 0.321640 6 C lz 83 -0.308192 7 C lz - 36 -0.299410 2 C lx 45 0.299410 3 C lx - 46 0.216778 3 C ly 37 -0.216778 2 C ly - 32 -0.211090 2 C lx 41 0.211090 3 C lx - - Vector 63 Occ=0.000000D+00 E= 2.805607D-01 Symmetry=a1' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.523678 1 Fe dzz 44 -0.509030 3 C ls - 35 -0.509030 2 C ls 53 0.493866 4 O ls - 62 0.493866 5 O ls 15 0.472782 1 Fe dzz - 22 -0.427693 1 Fe ls 47 0.426300 3 C lz - 38 -0.426300 2 C lz 89 0.357230 8 C ls - - Vector 64 Occ=0.000000D+00 E= 4.961050D-01 Symmetry=a2" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 4.252691 1 Fe lz 47 1.887975 3 C lz - 38 1.887975 2 C lz 29 -1.310401 1 Fe lz - 62 1.054871 5 O ls 53 -1.054871 4 O ls - 44 0.974400 3 C ls 35 -0.974400 2 C ls - 74 -0.408066 6 C lz 83 -0.408066 7 C lz - - Vector 65 Occ=0.000000D+00 E= 5.028699D-01 Symmetry=a1' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.389093 1 Fe ls 44 -1.201632 3 C ls - 35 -1.201632 2 C ls 89 -1.074803 8 C ls - 71 -1.074803 6 C ls 80 -1.074803 7 C ls - 62 0.626843 5 O ls 53 0.626843 4 O ls - 26 0.578790 1 Fe ls 116 0.484533 11 O ls - - - Mulliken analysis of the total density - -------------------------------------- - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 Fe 26 25.25 1.99 8.00 7.65 3.00 3.45 0.94 0.21 - 2 C 6 5.71 1.99 1.78 1.94 - 3 C 6 5.71 1.99 1.78 1.94 - 4 O 8 8.47 1.99 2.51 3.98 - 5 O 8 8.47 1.99 2.51 3.98 - 6 C 6 5.63 1.99 1.77 1.87 - 7 C 6 5.63 1.99 1.77 1.87 - 8 C 6 5.63 1.99 1.77 1.87 - 9 O 8 8.50 1.99 2.51 4.00 - 10 O 8 8.50 1.99 2.51 4.00 - 11 O 8 8.50 1.99 2.51 4.00 - - Parallel integral file used 48 records with 0 large values - - - Task times cpu: 44.8s wall: 65.2s - - - NWChem Input Module - ------------------- - - - case s3a: fe(co)5 --- Semi-direct SCF ... 75% caching - ----------------------------------------------------- - - NWChem SCF Module - ----------------- - - - case s3a: fe(co)5 --- Semi-direct SCF ... 75% caching - - - - ao basis = "ao basis" - functions = 119 - atoms = 11 - closed shells = 48 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./scf_feco5.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - fe 3-21g 7 29 5s4p2d - o 3-21g 3 9 3s2p - c 3-21g 3 9 3s2p - - - Symmetry analysis of basis - -------------------------- - - a1' 29 - a1" 0 - a2' 4 - a2" 18 - e' 48 - e" 20 - - - Forming initial guess at 69.5s - - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -1815.24436401 - - Integral file = ./scf_feco5.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 65534 - Max. records in memory = 0 Max. records in file = 3 - No. of bits per label = 8 No. of bits per value = 32 - - - #quartets = 1.772D+04 #integrals = 1.304D+06 #direct = 62.8% #cached = 37.2% - - - Non-variational initial energy - ------------------------------ - - Total energy = -1818.607109 - 1-e energy = -4094.538473 - 2-e energy = 1477.435746 - HOMO = -0.233831 - LUMO = -0.015290 - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1' 2 a1" 3 a2' 4 a2" 5 e' - 6 e" - - Orbital symmetries: - - 1 a1' 2 a1' 3 a2" 4 e' 5 e' - 6 a1' 7 a1' 8 a2" 9 e' 10 e' - 11 a1' 12 a2" 13 a1' 14 e' 15 e' - 16 a1' 17 a2" 18 e' 19 e' 20 a1' - 21 a2" 22 e' 23 e' 24 a1' 25 a1' - 26 a2" 27 e' 28 e' 29 a1' 30 a1' - 31 e" 32 e" 33 a2" 34 e' 35 e' - 36 e' 37 e' 38 a2' 39 e" 40 e" - 41 a1' 42 e' 43 e' 44 a2" 45 e" - 46 e" 47 e' 48 e' 49 a1' 50 e" - 51 e" 52 e' 53 e' 54 a2" 55 a2' - 56 e' 57 e' 58 a1' - - - Starting SCF solution at 76.9s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -1816.3884279781 1.87D+00 5.01D-01 56.1 - 2 -1816.6015409948 7.93D-01 2.38D-01 63.4 - 3 -1816.6471682458 5.87D-01 2.10D-01 66.9 - 4 -1816.6610435613 3.06D-01 8.99D-02 76.9 - 5 -1816.6770950256 7.77D-02 3.83D-02 91.5 - 6 -1816.6775049789 4.06D-03 1.47D-03 102.1 - 7 -1816.6775084072 2.04D-05 7.57D-06 124.1 - - - Final RHF results - ------------------ - - Total SCF energy = -1816.677508407169 - One-electron energy = -4092.290745648292 - Two-electron energy = 1477.117619146932 - Nuclear repulsion energy = 798.495618094190 - - Time for solution = 71.7s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1' 2 a1" 3 a2' 4 a2" 5 e' - 6 e" - - Orbital symmetries: - - 1 a1' 2 a1' 3 a2" 4 e' 5 e' - 6 a1' 7 a2" 8 a1' 9 e' 10 e' - 11 a2" 12 a1' 13 a1' 14 e' 15 e' - 16 a1' 17 a2" 18 e' 19 e' 20 a1' - 21 a2" 22 a1' 23 e' 24 e' 25 a1' - 26 a2" 27 e' 28 e' 29 a1' 30 a1' - 31 e" 32 e" 33 a2" 34 e' 35 e' - 36 e' 37 e' 38 a2' 39 e" 40 e" - 41 e' 42 e' 43 a1' 44 a2" 45 e" - 46 e" 47 e' 48 e' 49 e" 50 e" - 51 a1' 52 a2" 53 e' 54 e' 55 a2' - 56 e' 57 e' 58 a2" - - Final eigenvalues - ----------------- - - 1 - 1 -259.8147 - 2 -31.8753 - 3 -27.3166 - 4 -27.3115 - 5 -27.3115 - 6 -20.6092 - 7 -20.6087 - 8 -20.5806 - 9 -20.5801 - 10 -20.5801 - 11 -11.3717 - 12 -11.3710 - 13 -11.3538 - 14 -11.3529 - 15 -11.3529 - 16 -4.1718 - 17 -2.7392 - 18 -2.7276 - 19 -2.7276 - 20 -1.5608 - 21 -1.5603 - 22 -1.5360 - 23 -1.5350 - 24 -1.5350 - 25 -0.8706 - 26 -0.8228 - 27 -0.8008 - 28 -0.8008 - 29 -0.7991 - 30 -0.7302 - 31 -0.6834 - 32 -0.6834 - 33 -0.6770 - 34 -0.6765 - 35 -0.6765 - 36 -0.6546 - 37 -0.6546 - 38 -0.6418 - 39 -0.6322 - 40 -0.6322 - 41 -0.6288 - 42 -0.6288 - 43 -0.6193 - 44 -0.6050 - 45 -0.4815 - 46 -0.4815 - 47 -0.3311 - 48 -0.3311 - 49 0.0763 - 50 0.0763 - 51 0.0986 - 52 0.1049 - 53 0.1093 - 54 0.1093 - 55 0.1213 - 56 0.1242 - 57 0.1242 - 58 0.1382 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 25 Occ=2.000000D+00 E=-8.706148D-01 Symmetry=a1' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.302346 2 C ls 44 0.302346 3 C ls - 6 -0.211001 1 Fe ls 62 -0.208838 5 O ls - 53 -0.208838 4 O ls 71 0.206864 6 C ls - 80 0.206864 7 C ls 89 0.206864 8 C ls - - Vector 26 Occ=2.000000D+00 E=-8.227912D-01 Symmetry=a2" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 -0.357609 2 C ls 44 0.357609 3 C ls - 53 0.332295 4 O ls 62 -0.332295 5 O ls - 61 0.244330 5 O lz 52 0.244330 4 O lz - 56 0.216736 4 O lz 65 0.216736 5 O lz - - Vector 27 Occ=2.000000D+00 E=-8.007896D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.374135 6 C ls 98 -0.372155 9 O ls - 96 -0.195234 9 O ly 95 -0.195229 9 O lx - 80 -0.188790 7 C ls 107 0.187791 10 O ls - 89 -0.185345 8 C ls 116 0.184364 11 O ls - 99 -0.178374 9 O lx 100 -0.178348 9 O ly - - Vector 28 Occ=2.000000D+00 E=-8.007896D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.325005 8 C ls 116 -0.323285 11 O ls - 80 -0.323016 7 C ls 107 0.321307 10 O ls - 114 0.231768 11 O ly 104 -0.230352 10 O lx - 118 0.211198 11 O ly 108 -0.209895 10 O lx - - Vector 29 Occ=2.000000D+00 E=-7.991257D-01 Symmetry=a1' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.210119 5 O ls 53 0.210119 4 O ls - 52 0.195828 4 O lz 61 -0.195828 5 O lz - 80 0.195230 7 C ls 71 0.195230 6 C ls - 89 0.195230 8 C ls 56 0.184963 4 O lz - 65 -0.184963 5 O lz 107 -0.178899 10 O ls - - Vector 30 Occ=2.000000D+00 E=-7.302357D-01 Symmetry=a1' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.202702 2 C lz 43 -0.202702 3 C lz - 52 -0.195104 4 O lz 61 0.195104 5 O lz - 56 -0.179477 4 O lz 65 0.179477 5 O lz - 114 0.164057 11 O ly 104 0.164057 10 O lx - 6 0.152767 1 Fe ls 118 0.152329 11 O ly - - Vector 31 Occ=2.000000D+00 E=-6.833726D-01 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.222045 1 Fe dxz 12 0.217017 1 Fe dxz - 63 -0.211361 5 O lx 54 0.211361 4 O lx - 59 -0.206819 5 O lx 50 0.206819 4 O lx - - Vector 32 Occ=2.000000D+00 E=-6.833726D-01 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.222045 1 Fe dyz 14 0.217017 1 Fe dyz - 64 -0.211361 5 O ly 55 0.211361 4 O ly - 60 -0.206819 5 O ly 51 0.206819 4 O ly - - Vector 33 Occ=2.000000D+00 E=-6.769748D-01 Symmetry=a2" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.332188 3 C ls 35 -0.332188 2 C ls - 43 0.228306 3 C lz 34 0.228306 2 C lz - 61 -0.174131 5 O lz 52 -0.174131 4 O lz - 9 0.169746 1 Fe lz 47 0.160558 3 C lz - 38 0.160558 2 C lz 65 -0.158358 5 O lz - - Vector 34 Occ=2.000000D+00 E=-6.764663D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 80 0.207277 7 C ls 63 -0.201235 5 O lx - 54 -0.201235 4 O lx 59 -0.193786 5 O lx - 50 -0.193786 4 O lx 89 -0.179736 8 C ls - 77 0.165453 7 C lx 64 0.157072 5 O ly - 55 0.157072 4 O ly 60 0.151257 5 O ly - - Vector 35 Occ=2.000000D+00 E=-6.764663D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.223442 6 C ls 55 0.201235 4 O ly - 64 0.201235 5 O ly 51 0.193786 4 O ly - 60 0.193786 5 O ly 54 0.157072 4 O lx - 63 0.157072 5 O lx 50 0.151257 4 O lx - 59 0.151257 5 O lx - - Vector 36 Occ=2.000000D+00 E=-6.546475D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 109 0.327123 10 O ly 105 0.316786 10 O ly - 117 0.209762 11 O lx 113 0.203716 11 O lx - 78 0.194473 7 C ly 17 -0.185564 1 Fe dxy - 82 0.182109 7 C ly 11 -0.164859 1 Fe dxy - - Vector 37 Occ=2.000000D+00 E=-6.546475D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 0.251900 11 O lx 113 0.243388 11 O lx - 100 -0.238956 9 O ly 96 -0.232202 9 O ly - 99 0.201334 9 O lx 95 0.194050 9 O lx - 86 0.175768 8 C lx 68 0.163194 6 C lx - 90 0.157170 8 C lx - - Vector 38 Occ=2.000000D+00 E=-6.417544D-01 Symmetry=a2' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 0.267422 11 O lx 109 -0.267422 10 O ly - 113 0.250407 11 O lx 105 -0.250407 10 O ly - 99 -0.195767 9 O lx 100 0.195767 9 O ly - 95 -0.183310 9 O lx 96 0.183310 9 O ly - - Vector 39 Occ=2.000000D+00 E=-6.322426D-01 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 101 0.302392 9 O lz 97 0.284570 9 O lz - 119 -0.259069 11 O lz 115 -0.243800 11 O lz - 70 0.174612 6 C lz 74 0.169165 6 C lz - 64 0.162730 5 O ly 55 -0.162730 4 O ly - 60 0.150228 5 O ly 51 -0.150228 4 O ly - - Vector 40 Occ=2.000000D+00 E=-6.322426D-01 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 110 0.324160 10 O lz 106 0.305055 10 O lz - 119 -0.199598 11 O lz 115 -0.187835 11 O lz - 79 0.187182 7 C lz 83 0.181342 7 C lz - 54 0.162730 4 O lx 63 -0.162730 5 O lx - 50 0.150228 4 O lx 59 -0.150228 5 O lx - - Vector 41 Occ=2.000000D+00 E=-6.288249D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.396955 6 C ls 89 -0.282074 8 C ls - 17 0.217941 1 Fe dxy 11 0.194552 1 Fe dxy - 68 -0.185585 6 C lx 64 -0.176587 5 O ly - 55 -0.176587 4 O ly 69 -0.166654 6 C ly - 60 -0.160558 5 O ly 51 -0.160558 4 O ly - - Vector 42 Occ=2.000000D+00 E=-6.288249D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 80 0.392038 7 C ls 89 -0.295509 8 C ls - 77 0.241726 7 C lx 87 -0.189224 8 C ly - 81 0.179503 7 C lx 63 0.176587 5 O lx - 54 0.176587 4 O lx 59 0.160558 5 O lx - 50 0.160558 4 O lx - - Vector 43 Occ=2.000000D+00 E=-6.193137D-01 Symmetry=a1' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.347212 3 C ls 35 0.347212 2 C ls - 89 -0.268284 8 C ls 80 -0.268284 7 C ls - 71 -0.268284 6 C ls 43 0.198417 3 C lz - 34 -0.198417 2 C lz 21 0.195139 1 Fe dzz - 87 -0.177195 8 C ly 77 -0.177195 7 C lx - - Vector 44 Occ=2.000000D+00 E=-6.050384D-01 Symmetry=a2" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.284852 2 C ls 44 -0.284852 3 C ls - 110 -0.227715 10 O lz 101 -0.227715 9 O lz - 119 -0.227715 11 O lz 97 -0.210987 9 O lz - 115 -0.210987 11 O lz 106 -0.210987 10 O lz - 34 -0.185392 2 C lz 43 -0.185392 3 C lz - - Vector 45 Occ=2.000000D+00 E=-4.815082D-01 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.838470 1 Fe dyz 14 0.817741 1 Fe dyz - 18 0.372408 1 Fe dxz 12 0.363201 1 Fe dxz - 101 -0.162884 9 O lz 55 -0.156814 4 O ly - 64 0.156814 5 O ly - - Vector 46 Occ=2.000000D+00 E=-4.815082D-01 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.838470 1 Fe dxz 12 0.817741 1 Fe dxz - 20 -0.372408 1 Fe dyz 14 -0.363201 1 Fe dyz - 110 0.172409 10 O lz 63 0.156814 5 O lx - 54 -0.156814 4 O lx - - Vector 47 Occ=2.000000D+00 E=-3.311260D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.702957 1 Fe dxy 11 0.661961 1 Fe dxy - 23 -0.584186 1 Fe lx 24 -0.578385 1 Fe ly - 71 0.211759 6 C ls 117 0.195703 11 O lx - 109 0.194753 10 O ly - - Vector 48 Occ=2.000000D+00 E=-3.311260D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.584186 1 Fe ly 23 -0.578385 1 Fe lx - 16 -0.351479 1 Fe dxx 19 0.351479 1 Fe dyy - 10 -0.330981 1 Fe dxx 13 0.330981 1 Fe dyy - 89 0.183917 8 C ls 80 -0.182860 7 C ls - 99 0.158801 9 O lx 100 -0.158386 9 O ly - - Vector 49 Occ=0.000000D+00 E= 7.628334D-02 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.374973 1 Fe dxz 18 0.357734 1 Fe dxz - 74 -0.308236 6 C lz 45 0.276684 3 C lx - 36 -0.276684 2 C lx 101 0.252384 9 O lz - 14 0.238810 1 Fe dyz 20 0.227831 1 Fe dyz - 83 0.213337 7 C lz 54 0.212166 4 O lx - - Vector 50 Occ=0.000000D+00 E= 7.628334D-02 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.374973 1 Fe dyz 20 0.357734 1 Fe dyz - 92 0.301130 8 C lz 46 0.276684 3 C ly - 37 -0.276684 2 C ly 119 -0.246565 11 O lz - 12 -0.238810 1 Fe dxz 83 -0.232750 7 C lz - 18 -0.227831 1 Fe dxz 64 -0.212166 5 O ly - - Vector 51 Occ=0.000000D+00 E= 9.863430D-02 Symmetry=a1' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 2.202292 1 Fe ls 22 -1.364470 1 Fe ls - 80 -0.224499 7 C ls 89 -0.224499 8 C ls - 71 -0.224499 6 C ls 44 -0.170316 3 C ls - 35 -0.170316 2 C ls - - Vector 52 Occ=0.000000D+00 E= 1.049468D-01 Symmetry=a2" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.309584 1 Fe lz 25 -0.400106 1 Fe lz - 35 -0.341400 2 C ls 44 0.341400 3 C ls - 119 -0.179072 11 O lz 101 -0.179072 9 O lz - 110 -0.179072 10 O lz - - Vector 53 Occ=0.000000D+00 E= 1.093123D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 1.115531 1 Fe ly 27 -0.718481 1 Fe lx - 24 -0.587950 1 Fe ly 23 0.378681 1 Fe lx - 89 0.305352 8 C ls 80 -0.237500 7 C ls - 55 -0.168212 4 O ly 64 -0.168212 5 O ly - 91 -0.165280 8 C ly 37 0.161092 2 C ly - - Vector 54 Occ=0.000000D+00 E= 1.093123D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 1.115531 1 Fe lx 28 0.718481 1 Fe ly - 23 -0.587950 1 Fe lx 24 -0.378681 1 Fe ly - 71 -0.313416 6 C ls 11 0.278640 1 Fe dxy - 17 0.268324 1 Fe dxy 80 0.215470 7 C ls - 63 -0.168212 5 O lx 54 -0.168212 4 O lx - - Vector 55 Occ=0.000000D+00 E= 1.213409D-01 Symmetry=a2' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 82 0.403846 7 C ly 90 -0.403846 8 C lx - 72 0.295635 6 C lx 73 -0.295635 6 C ly - 117 0.285720 11 O lx 109 -0.285720 10 O ly - 86 -0.260070 8 C lx 78 0.260070 7 C ly - 99 -0.209162 9 O lx 100 0.209162 9 O ly - - Vector 56 Occ=0.000000D+00 E= 1.241828D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.778814 1 Fe ly 37 -0.449557 2 C ly - 46 -0.449557 3 C ly 24 -0.408179 1 Fe ly - 55 0.280651 4 O ly 64 0.280651 5 O ly - 33 -0.279544 2 C ly 42 -0.279544 3 C ly - 27 0.198364 1 Fe lx 51 0.165724 4 O ly - - Vector 57 Occ=0.000000D+00 E= 1.241828D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.778814 1 Fe lx 36 -0.449557 2 C lx - 45 -0.449557 3 C lx 23 -0.408179 1 Fe lx - 54 0.280651 4 O lx 63 0.280651 5 O lx - 32 -0.279544 2 C lx 41 -0.279544 3 C lx - 28 -0.198364 1 Fe ly 50 0.165724 4 O lx - - Vector 58 Occ=0.000000D+00 E= 1.381889D-01 Symmetry=a2" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.419031 1 Fe lz 29 -1.157078 1 Fe lz - 44 0.491324 3 C ls 35 -0.491324 2 C ls - 38 0.388578 2 C lz 47 0.388578 3 C lz - 74 0.272235 6 C lz 92 0.272235 8 C lz - 83 0.272235 7 C lz 70 0.231566 6 C lz - - Vector 59 Occ=0.000000D+00 E= 1.555099D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.353730 1 Fe lx 28 -0.346139 1 Fe ly - 73 0.315223 6 C ly 72 -0.314745 6 C lx - 16 0.301404 1 Fe dxx 19 -0.301404 1 Fe dyy - 10 0.286613 1 Fe dxx 13 -0.286613 1 Fe dyy - 80 -0.257362 7 C ls 89 0.254159 8 C ls - - Vector 60 Occ=0.000000D+00 E= 1.555099D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.602809 1 Fe dxy 11 0.573227 1 Fe dxy - 82 0.378924 7 C ly 90 0.374409 8 C lx - 28 -0.353730 1 Fe ly 27 -0.346139 1 Fe lx - 71 -0.295327 6 C ls 78 0.244487 7 C ly - 86 0.241289 8 C lx 109 -0.233530 10 O ly - - Vector 61 Occ=0.000000D+00 E= 2.046552D-01 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 92 0.481766 8 C lz 37 0.335884 2 C ly - 46 -0.335884 3 C ly 119 -0.326702 11 O lz - 88 0.321099 8 C lz 83 -0.312043 7 C lz - 33 0.236805 2 C ly 42 -0.236805 3 C ly - 64 0.218812 5 O ly 55 -0.218812 4 O ly - - Vector 62 Occ=0.000000D+00 E= 2.046552D-01 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 74 0.458306 6 C lz 83 -0.376138 7 C lz - 45 0.335884 3 C lx 36 -0.335884 2 C lx - 101 -0.310793 9 O lz 70 0.305462 6 C lz - 110 0.255072 10 O lz 79 -0.250697 7 C lz - 41 0.236805 3 C lx 32 -0.236805 2 C lx - - Vector 63 Occ=0.000000D+00 E= 2.805609D-01 Symmetry=a1' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.523679 1 Fe dzz 35 -0.509025 2 C ls - 44 -0.509025 3 C ls 62 0.493868 5 O ls - 53 0.493868 4 O ls 15 0.472782 1 Fe dzz - 22 -0.427724 1 Fe ls 47 0.426305 3 C lz - 38 -0.426305 2 C lz 89 0.357233 8 C ls - - Vector 64 Occ=0.000000D+00 E= 4.961046D-01 Symmetry=a2" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 4.252668 1 Fe lz 38 1.887975 2 C lz - 47 1.887975 3 C lz 29 -1.310400 1 Fe lz - 53 -1.054876 4 O ls 62 1.054876 5 O ls - 44 0.974384 3 C ls 35 -0.974384 2 C ls - 74 -0.408062 6 C lz 83 -0.408062 7 C lz - - Vector 65 Occ=0.000000D+00 E= 5.028705D-01 Symmetry=a1' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.389185 1 Fe ls 35 -1.201644 2 C ls - 44 -1.201644 3 C ls 80 -1.074807 7 C ls - 89 -1.074807 8 C ls 71 -1.074807 6 C ls - 53 0.626842 4 O ls 62 0.626842 5 O ls - 26 0.578760 1 Fe ls 116 0.484514 11 O ls - - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 Fe 26 25.25 1.99 8.00 7.65 3.00 3.45 0.94 0.21 - 2 C 6 5.71 1.99 1.78 1.94 - 3 C 6 5.71 1.99 1.78 1.94 - 4 O 8 8.47 1.99 2.51 3.98 - 5 O 8 8.47 1.99 2.51 3.98 - 6 C 6 5.63 1.99 1.77 1.87 - 7 C 6 5.63 1.99 1.77 1.87 - 8 C 6 5.63 1.99 1.77 1.87 - 9 O 8 8.50 1.99 2.51 4.00 - 10 O 8 8.50 1.99 2.51 4.00 - 11 O 8 8.50 1.99 2.51 4.00 - ------------------------------------------------------------- -EAF file 0: "./scf_feco5.aoints.0" size=2097152 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 4 104 0 0 0 - data(b): 2.10e+06 5.45e+07 0.00e+00 0.00e+00 - time(s): 5.23e-02 4.72e-01 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 4.01e+01 1.16e+02 ------------------------------------------------------------- - - - Parallel integral file used 7 records with 0 large values - - - Task times cpu: 79.7s wall: 97.2s - - - NWChem Input Module - ------------------- - - - case s3b: fe(co)5 --- Semi-direct SCF ... 50% caching - ----------------------------------------------------- - - NWChem SCF Module - ----------------- - - - case s3b: fe(co)5 --- Semi-direct SCF ... 50% caching - - - - ao basis = "ao basis" - functions = 119 - atoms = 11 - closed shells = 48 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./scf_feco5.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - fe 3-21g 7 29 5s4p2d - o 3-21g 3 9 3s2p - c 3-21g 3 9 3s2p - - - Symmetry analysis of basis - -------------------------- - - a1' 29 - a1" 0 - a2' 4 - a2" 18 - e' 48 - e" 20 - - - Forming initial guess at 166.8s - - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -1815.24436401 - - Integral file = ./scf_feco5.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 65534 - Max. records in memory = 0 Max. records in file = 2 - No. of bits per label = 8 No. of bits per value = 32 - - - #quartets = 1.697D+04 #integrals = 1.251D+06 #direct = 75.2% #cached = 24.8% - - - Non-variational initial energy - ------------------------------ - - Total energy = -1818.607109 - 1-e energy = -4094.538473 - 2-e energy = 1477.435746 - HOMO = -0.233831 - LUMO = -0.015290 - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1' 2 a1" 3 a2' 4 a2" 5 e' - 6 e" - - Orbital symmetries: - - 1 a1' 2 a1' 3 a2" 4 e' 5 e' - 6 a1' 7 a1' 8 a2" 9 e' 10 e' - 11 a1' 12 a2" 13 a1' 14 e' 15 e' - 16 a1' 17 a2" 18 e' 19 e' 20 a1' - 21 a2" 22 e' 23 e' 24 a1' 25 a1' - 26 a2" 27 e' 28 e' 29 a1' 30 a1' - 31 e" 32 e" 33 a2" 34 e' 35 e' - 36 e' 37 e' 38 a2' 39 e" 40 e" - 41 a1' 42 e' 43 e' 44 a2" 45 e" - 46 e" 47 e' 48 e' 49 a1' 50 e" - 51 e" 52 e' 53 e' 54 a2" 55 a2' - 56 e' 57 e' 58 a1' - - - Starting SCF solution at 174.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -1816.3884269594 1.87D+00 5.01D-01 135.8 - 2 -1816.6015399843 7.93D-01 2.38D-01 144.9 - 3 -1816.6471671012 5.87D-01 2.10D-01 149.3 - 4 -1816.6610424608 3.06D-01 7.84D-02 162.1 - 5 -1816.6770940450 7.76D-02 3.83D-02 182.5 - 6 -1816.6775038412 4.07D-03 1.41D-03 196.6 - 7 -1816.6775072762 2.04D-05 7.60D-06 227.7 - - - Final RHF results - ------------------ - - Total SCF energy = -1816.677507276158 - One-electron energy = -4092.290739434097 - Two-electron energy = 1477.117614063749 - Nuclear repulsion energy = 798.495618094190 - - Time for solution = 96.6s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1' 2 a1" 3 a2' 4 a2" 5 e' - 6 e" - - Orbital symmetries: - - 1 a1' 2 a1' 3 a2" 4 e' 5 e' - 6 a1' 7 a2" 8 a1' 9 e' 10 e' - 11 a2" 12 a1' 13 a1' 14 e' 15 e' - 16 a1' 17 a2" 18 e' 19 e' 20 a1' - 21 a2" 22 a1' 23 e' 24 e' 25 a1' - 26 a2" 27 e' 28 e' 29 a1' 30 a1' - 31 e" 32 e" 33 a2" 34 e' 35 e' - 36 e' 37 e' 38 a2' 39 e" 40 e" - 41 e' 42 e' 43 a1' 44 a2" 45 e" - 46 e" 47 e' 48 e' 49 e" 50 e" - 51 a1' 52 a2" 53 e' 54 e' 55 a2' - 56 e' 57 e' 58 a2" - - Final eigenvalues - ----------------- - - 1 - 1 -259.8147 - 2 -31.8753 - 3 -27.3166 - 4 -27.3115 - 5 -27.3115 - 6 -20.6092 - 7 -20.6087 - 8 -20.5806 - 9 -20.5801 - 10 -20.5801 - 11 -11.3717 - 12 -11.3710 - 13 -11.3538 - 14 -11.3529 - 15 -11.3529 - 16 -4.1718 - 17 -2.7392 - 18 -2.7276 - 19 -2.7276 - 20 -1.5608 - 21 -1.5603 - 22 -1.5360 - 23 -1.5350 - 24 -1.5350 - 25 -0.8706 - 26 -0.8228 - 27 -0.8008 - 28 -0.8008 - 29 -0.7991 - 30 -0.7302 - 31 -0.6834 - 32 -0.6834 - 33 -0.6770 - 34 -0.6765 - 35 -0.6765 - 36 -0.6546 - 37 -0.6546 - 38 -0.6418 - 39 -0.6322 - 40 -0.6322 - 41 -0.6288 - 42 -0.6288 - 43 -0.6193 - 44 -0.6050 - 45 -0.4815 - 46 -0.4815 - 47 -0.3311 - 48 -0.3311 - 49 0.0763 - 50 0.0763 - 51 0.0986 - 52 0.1049 - 53 0.1093 - 54 0.1093 - 55 0.1213 - 56 0.1242 - 57 0.1242 - 58 0.1382 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 25 Occ=2.000000D+00 E=-8.706148D-01 Symmetry=a1' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.302347 2 C ls 44 0.302347 3 C ls - 6 -0.211002 1 Fe ls 62 -0.208837 5 O ls - 53 -0.208837 4 O ls 71 0.206865 6 C ls - 80 0.206865 7 C ls 89 0.206865 8 C ls - - Vector 26 Occ=2.000000D+00 E=-8.227911D-01 Symmetry=a2" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 -0.357608 2 C ls 44 0.357608 3 C ls - 53 0.332295 4 O ls 62 -0.332295 5 O ls - 52 0.244330 4 O lz 61 0.244330 5 O lz - 56 0.216736 4 O lz 65 0.216736 5 O lz - - Vector 27 Occ=2.000000D+00 E=-8.007896D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.372109 6 C ls 98 -0.370140 9 O ls - 89 -0.219774 8 C ls 116 0.218611 11 O ls - 95 -0.194230 9 O lx 96 -0.194118 9 O ly - 100 -0.177655 9 O ly 99 -0.177135 9 O lx - 67 0.164308 6 C ls 114 -0.156500 11 O ly - - Vector 28 Occ=2.000000D+00 E=-8.007896D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 80 0.341724 7 C ls 107 -0.339916 10 O ls - 89 -0.302788 8 C ls 116 0.301186 11 O ls - 104 0.243668 10 O lx 108 0.222167 10 O lx - 114 -0.215949 11 O ly 118 -0.196646 11 O ly - 76 0.150891 7 C ls - - Vector 29 Occ=2.000000D+00 E=-7.991257D-01 Symmetry=a1' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 53 0.210119 4 O ls 62 0.210119 5 O ls - 52 0.195828 4 O lz 61 -0.195828 5 O lz - 71 0.195230 6 C ls 80 0.195230 7 C ls - 89 0.195230 8 C ls 65 -0.184963 5 O lz - 56 0.184963 4 O lz 107 -0.178899 10 O ls - - Vector 30 Occ=2.000000D+00 E=-7.302356D-01 Symmetry=a1' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 43 0.202702 3 C lz 34 -0.202702 2 C lz - 52 0.195104 4 O lz 61 -0.195104 5 O lz - 56 0.179478 4 O lz 65 -0.179478 5 O lz - 104 -0.164057 10 O lx 114 -0.164057 11 O ly - 6 -0.152766 1 Fe ls 118 -0.152329 11 O ly - - Vector 31 Occ=2.000000D+00 E=-6.833726D-01 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.262024 1 Fe dyz 14 0.256091 1 Fe dyz - 64 -0.249417 5 O ly 55 0.249417 4 O ly - 51 0.244057 4 O ly 60 -0.244057 5 O ly - 33 0.167175 2 C ly 42 -0.167175 3 C ly - 37 0.160047 2 C ly 46 -0.160047 3 C ly - - Vector 32 Occ=2.000000D+00 E=-6.833726D-01 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.262024 1 Fe dxz 12 0.256091 1 Fe dxz - 63 -0.249417 5 O lx 54 0.249417 4 O lx - 59 -0.244057 5 O lx 50 0.244057 4 O lx - 32 0.167175 2 C lx 41 -0.167175 3 C lx - 36 0.160047 2 C lx 45 -0.160047 3 C lx - - Vector 33 Occ=2.000000D+00 E=-6.769748D-01 Symmetry=a2" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.332188 3 C ls 35 -0.332188 2 C ls - 43 0.228306 3 C lz 34 0.228306 2 C lz - 61 -0.174131 5 O lz 52 -0.174131 4 O lz - 9 0.169746 1 Fe lz 47 0.160558 3 C lz - 38 0.160558 2 C lz 56 -0.158358 4 O lz - - Vector 34 Occ=2.000000D+00 E=-6.764663D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 54 0.225343 4 O lx 63 0.225343 5 O lx - 59 0.217002 5 O lx 50 0.217002 4 O lx - 71 0.215326 6 C ls 80 -0.164582 7 C ls - - Vector 35 Occ=2.000000D+00 E=-6.764663D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 55 0.225343 4 O ly 64 0.225343 5 O ly - 89 -0.219340 8 C ls 60 0.217002 5 O ly - 51 0.217002 4 O ly 87 -0.173821 8 C ly - 80 0.153615 7 C ls - - Vector 36 Occ=2.000000D+00 E=-6.546476D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 0.303888 11 O lx 113 0.294538 11 O lx - 109 0.278347 10 O ly 105 0.269931 10 O ly - 17 -0.201238 1 Fe dxy 11 -0.178784 1 Fe dxy - 86 0.168768 8 C lx 90 0.161431 8 C lx - - Vector 37 Occ=2.000000D+00 E=-6.546476D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 99 0.242835 9 O lx 95 0.235280 9 O lx - 100 -0.234647 9 O ly 96 -0.226977 9 O ly - 109 -0.173138 10 O ly 105 -0.166960 10 O ly - 69 -0.151550 6 C ly - - Vector 38 Occ=2.000000D+00 E=-6.417544D-01 Symmetry=a2' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 109 0.267422 10 O ly 117 -0.267422 11 O lx - 105 0.250407 10 O ly 113 -0.250407 11 O lx - 99 0.195767 9 O lx 100 -0.195767 9 O ly - 96 -0.183310 9 O ly 95 0.183310 9 O lx - - Vector 39 Occ=2.000000D+00 E=-6.322427D-01 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 101 0.320403 9 O lz 97 0.301519 9 O lz - 110 -0.216981 10 O lz 106 -0.204193 10 O lz - 70 0.185013 6 C lz 74 0.179240 6 C lz - - Vector 40 Occ=2.000000D+00 E=-6.322427D-01 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.310258 11 O lz 115 0.291973 11 O lz - 110 -0.244695 10 O lz 106 -0.230274 10 O lz - 88 0.179155 8 C lz 92 0.173566 8 C lz - - Vector 41 Occ=2.000000D+00 E=-6.288249D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.402682 8 C ls 71 -0.260956 6 C ls - 87 0.241584 8 C ly 64 0.205853 5 O ly - 55 0.205853 4 O ly 51 0.187168 4 O ly - 60 0.187168 5 O ly 91 0.178343 8 C ly - 114 -0.163150 11 O ly 118 -0.154714 11 O ly - - Vector 42 Occ=2.000000D+00 E=-6.288249D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 80 0.383152 7 C ls 71 -0.314314 6 C ls - 77 0.227131 7 C lx 54 0.205853 4 O lx - 63 0.205853 5 O lx 50 0.187168 4 O lx - 59 0.187168 5 O lx 17 -0.172569 1 Fe dxy - 81 0.167231 7 C lx 69 0.165042 6 C ly - - Vector 43 Occ=2.000000D+00 E=-6.193137D-01 Symmetry=a1' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.347212 2 C ls 44 0.347212 3 C ls - 89 -0.268284 8 C ls 80 -0.268284 7 C ls - 71 -0.268284 6 C ls 34 -0.198417 2 C lz - 43 0.198417 3 C lz 21 0.195139 1 Fe dzz - 87 -0.177195 8 C ly 77 -0.177195 7 C lx - - Vector 44 Occ=2.000000D+00 E=-6.050384D-01 Symmetry=a2" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.284852 3 C ls 35 -0.284852 2 C ls - 119 0.227715 11 O lz 101 0.227715 9 O lz - 110 0.227715 10 O lz 115 0.210987 11 O lz - 106 0.210987 10 O lz 97 0.210987 9 O lz - 34 0.185392 2 C lz 43 0.185392 3 C lz - - Vector 45 Occ=2.000000D+00 E=-4.815080D-01 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.917136 1 Fe dyz 14 0.894462 1 Fe dyz - 64 0.171527 5 O ly 55 -0.171527 4 O ly - 119 0.169715 11 O lz - - Vector 46 Occ=2.000000D+00 E=-4.815080D-01 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.917136 1 Fe dxz 12 0.894462 1 Fe dxz - 54 -0.171527 4 O lx 63 0.171527 5 O lx - 110 0.167341 10 O lz - - Vector 47 Occ=2.000000D+00 E=-3.311261D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.702947 1 Fe dxy 11 0.661952 1 Fe dxy - 23 -0.585519 1 Fe lx 24 -0.577038 1 Fe ly - 71 0.211756 6 C ls 117 0.195919 11 O lx - 109 0.194531 10 O ly - - Vector 48 Occ=2.000000D+00 E=-3.311261D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 24 0.585519 1 Fe ly 23 -0.577038 1 Fe lx - 16 -0.351474 1 Fe dxx 19 0.351474 1 Fe dyy - 10 -0.330976 1 Fe dxx 13 0.330976 1 Fe dyy - 89 0.184159 8 C ls 80 -0.182614 7 C ls - 99 0.158895 9 O lx 100 -0.158288 9 O ly - - Vector 49 Occ=0.000000D+00 E= 7.628338D-02 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 14 0.432394 1 Fe dyz 20 0.412515 1 Fe dyz - 37 -0.319053 2 C ly 46 0.319053 3 C ly - 92 0.315612 8 C lz 119 -0.258423 11 O lz - 55 0.244656 4 O ly 64 -0.244656 5 O ly - 33 -0.186689 2 C ly 42 0.186689 3 C ly - - Vector 50 Occ=0.000000D+00 E= 7.628338D-02 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 12 0.432394 1 Fe dxz 18 0.412515 1 Fe dxz - 36 -0.319053 2 C lx 45 0.319053 3 C lx - 83 0.277636 7 C lz 74 -0.269020 6 C lz - 54 0.244656 4 O lx 63 -0.244656 5 O lx - 110 -0.227328 10 O lz 101 0.220274 9 O lz - - Vector 51 Occ=0.000000D+00 E= 9.863495D-02 Symmetry=a1' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 26 2.202285 1 Fe ls 22 -1.364444 1 Fe ls - 89 -0.224503 8 C ls 80 -0.224503 7 C ls - 71 -0.224503 6 C ls 35 -0.170320 2 C ls - 44 -0.170320 3 C ls - - Vector 52 Occ=0.000000D+00 E= 1.049467D-01 Symmetry=a2" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 29 1.309589 1 Fe lz 25 -0.400116 1 Fe lz - 35 -0.341395 2 C ls 44 0.341395 3 C ls - 101 -0.179071 9 O lz 110 -0.179071 10 O lz - 119 -0.179071 11 O lz - - Vector 53 Occ=0.000000D+00 E= 1.093123D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.990472 1 Fe ly 27 -0.882945 1 Fe lx - 24 -0.522038 1 Fe ly 23 0.465365 1 Fe lx - 89 0.286444 8 C ls 80 -0.268069 7 C ls - 91 -0.155122 8 C ly - - Vector 54 Occ=0.000000D+00 E= 1.093123D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.990472 1 Fe lx 28 0.882945 1 Fe ly - 23 -0.522038 1 Fe lx 24 -0.465365 1 Fe ly - 71 -0.320148 6 C ls 11 0.284627 1 Fe dxy - 17 0.274089 1 Fe dxy 80 0.175988 7 C ls - - Vector 55 Occ=0.000000D+00 E= 1.213409D-01 Symmetry=a2' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 82 -0.403846 7 C ly 90 0.403846 8 C lx - 72 -0.295635 6 C lx 73 0.295635 6 C ly - 109 0.285720 10 O ly 117 -0.285720 11 O lx - 86 0.260070 8 C lx 78 -0.260070 7 C ly - 99 0.209162 9 O lx 100 -0.209162 9 O ly - - Vector 56 Occ=0.000000D+00 E= 1.241828D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.661756 1 Fe lx 28 0.456045 1 Fe ly - 45 -0.381987 3 C lx 36 -0.381987 2 C lx - 23 -0.346830 1 Fe lx 46 -0.263244 3 C ly - 37 -0.263244 2 C ly 24 -0.239016 1 Fe ly - 63 0.238469 5 O lx 54 0.238469 4 O lx - - Vector 57 Occ=0.000000D+00 E= 1.241828D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 28 0.661756 1 Fe ly 27 -0.456045 1 Fe lx - 46 -0.381987 3 C ly 37 -0.381987 2 C ly - 24 -0.346830 1 Fe ly 45 0.263244 3 C lx - 36 0.263244 2 C lx 23 0.239016 1 Fe lx - 64 0.238469 5 O ly 55 0.238469 4 O ly - - Vector 58 Occ=0.000000D+00 E= 1.381888D-01 Symmetry=a2" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 1.419037 1 Fe lz 29 -1.157075 1 Fe lz - 44 0.491329 3 C ls 35 -0.491329 2 C ls - 38 0.388580 2 C lz 47 0.388580 3 C lz - 83 0.272234 7 C lz 74 0.272234 6 C lz - 92 0.272234 8 C lz 79 0.231567 7 C lz - - Vector 59 Occ=0.000000D+00 E= 1.555098D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 27 0.350968 1 Fe lx 28 -0.348939 1 Fe ly - 73 0.315065 6 C ly 72 -0.314937 6 C lx - 16 0.301421 1 Fe dxx 19 -0.301421 1 Fe dyy - 10 0.286629 1 Fe dxx 13 -0.286629 1 Fe dyy - 80 -0.256203 7 C ls 89 0.255347 8 C ls - - Vector 60 Occ=0.000000D+00 E= 1.555098D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 17 0.602842 1 Fe dxy 11 0.573258 1 Fe dxy - 82 0.377290 7 C ly 90 0.376084 8 C lx - 28 -0.350968 1 Fe ly 27 -0.348939 1 Fe lx - 71 -0.295343 6 C ls 78 0.243329 7 C ly - 86 0.242474 8 C lx 109 -0.232287 10 O ly - - Vector 61 Occ=0.000000D+00 E= 2.046551D-01 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 92 0.484939 8 C lz 46 -0.342405 3 C ly - 37 0.342405 2 C ly 119 -0.328854 11 O lz - 88 0.323213 8 C lz 83 -0.295035 7 C lz - 42 -0.241402 3 C ly 33 0.241402 2 C ly - 64 0.223060 5 O ly 55 -0.223060 4 O ly - - Vector 62 Occ=0.000000D+00 E= 2.046551D-01 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 74 0.450319 6 C lz 83 -0.389621 7 C lz - 36 -0.342405 2 C lx 45 0.342405 3 C lx - 101 -0.305376 9 O lz 70 0.300139 6 C lz - 110 0.264215 10 O lz 79 -0.259683 7 C lz - 32 -0.241402 2 C lx 41 0.241402 3 C lx - - Vector 63 Occ=0.000000D+00 E= 2.805606D-01 Symmetry=a1' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 21 0.523678 1 Fe dzz 44 -0.509027 3 C ls - 35 -0.509027 2 C ls 62 0.493867 5 O ls - 53 0.493867 4 O ls 15 0.472782 1 Fe dzz - 22 -0.427719 1 Fe ls 38 -0.426304 2 C lz - 47 0.426304 3 C lz 89 0.357232 8 C ls - - Vector 64 Occ=0.000000D+00 E= 4.961038D-01 Symmetry=a2" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 25 4.252684 1 Fe lz 47 1.887974 3 C lz - 38 1.887974 2 C lz 29 -1.310399 1 Fe lz - 62 1.054872 5 O ls 53 -1.054872 4 O ls - 35 -0.974397 2 C ls 44 0.974397 3 C ls - 74 -0.408065 6 C lz 83 -0.408065 7 C lz - - Vector 65 Occ=0.000000D+00 E= 5.028706D-01 Symmetry=a1' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 22 1.389141 1 Fe ls 44 -1.201638 3 C ls - 35 -1.201638 2 C ls 89 -1.074803 8 C ls - 71 -1.074803 6 C ls 80 -1.074803 7 C ls - 53 0.626845 4 O ls 62 0.626845 5 O ls - 26 0.578772 1 Fe ls 116 0.484520 11 O ls - - - Mulliken analysis of the total density - -------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 Fe 26 25.25 1.99 8.00 7.65 3.00 3.45 0.94 0.21 - 2 C 6 5.71 1.99 1.78 1.94 - 3 C 6 5.71 1.99 1.78 1.94 - 4 O 8 8.47 1.99 2.51 3.98 - 5 O 8 8.47 1.99 2.51 3.98 - 6 C 6 5.63 1.99 1.77 1.87 - 7 C 6 5.63 1.99 1.77 1.87 - 8 C 6 5.63 1.99 1.77 1.87 - 9 O 8 8.50 1.99 2.51 4.00 - 10 O 8 8.50 1.99 2.51 4.00 - 11 O 8 8.50 1.99 2.51 4.00 - ------------------------------------------------------------- -EAF file 0: "./scf_feco5.aoints.0" size=1572864 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 3 78 0 0 0 - data(b): 1.57e+06 4.09e+07 0.00e+00 0.00e+00 - time(s): 3.25e-02 3.12e-01 0.00e+00 0.00e+00 0.00e+00 -rate(mb/s): 4.84e+01 1.31e+02 ------------------------------------------------------------- - - - Parallel integral file used 4 records with 0 large values - - - Task times cpu: 103.6s wall: 126.5s - - - NWChem Input Module - ------------------- - - - case s4: fe(co)5 --- Fully-direct SCF - ------------------------------------- - - NWChem SCF Module - ----------------- - - - case s4: fe(co)5 --- Fully-direct SCF - - - - ao basis = "ao basis" - functions = 119 - atoms = 11 - closed shells = 48 - open shells = 0 - charge = 0.00 - wavefunction = RHF - input vectors = atomic - output vectors = ./scf_feco5.movecs - use symmetry = T - symmetry adapt = T - - - Summary of "ao basis" -> "ao basis" (cartesian) - ------------------------------------------------------------------------------ - Tag Description Shells Functions and Types - ---------------- ------------------------------ ------ --------------------- - fe 3-21g 7 29 5s4p2d - o 3-21g 3 9 3s2p - c 3-21g 3 9 3s2p - - - Symmetry analysis of basis - -------------------------- - - a1' 29 - a1" 0 - a2' 4 - a2" 18 - e' 48 - e" 20 - - - Forming initial guess at 293.3s - - - Superposition of Atomic Density Guess - ------------------------------------- - - Sum of atomic energies: -1815.24436401 - - Non-variational initial energy - ------------------------------ - - Total energy = -1818.607108 - 1-e energy = -4094.538473 - 2-e energy = 1477.435746 - HOMO = -0.233831 - LUMO = -0.015291 - - - Symmetry analysis of molecular orbitals - initial - ------------------------------------------------- - - Numbering of irreducible representations: - - 1 a1' 2 a1" 3 a2' 4 a2" 5 e' - 6 e" - - Orbital symmetries: - - 1 a1' 2 a1' 3 a2" 4 e' 5 e' - 6 a1' 7 a1' 8 a2" 9 e' 10 e' - 11 a1' 12 a2" 13 a1' 14 e' 15 e' - 16 a1' 17 a2" 18 e' 19 e' 20 a1' - 21 a2" 22 e' 23 e' 24 a1' 25 a1' - 26 a2" 27 e' 28 e' 29 a1' 30 a1' - 31 e" 32 e" 33 a2" 34 e' 35 e' - 36 e' 37 e' 38 a2' 39 e" 40 e" - 41 a1' 42 e' 43 e' 44 a2" 45 e" - 46 e" 47 e' 48 e' 49 a1' 50 e" - 51 e" 52 e' 53 e' 54 a2" 55 a2' - 56 e' 57 e' 58 a1' - - - Starting SCF solution at 299.0s - - - - ---------------------------------------------- - Quadratically convergent ROHF - - Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 - Final Fock-matrix accuracy: 1.000E-07 - ---------------------------------------------- - - - iter energy gnorm gmax time - ----- ------------------- --------- --------- -------- - 1 -1816.3884267081 1.87D+00 5.01D-01 239.8 - 2 -1816.6015398224 7.93D-01 2.38D-01 250.4 - 3 -1816.6471669688 5.87D-01 2.10D-01 255.9 - 4 -1816.6610423037 3.06D-01 7.38D-02 270.9 - 5 -1816.6770937830 7.76D-02 3.83D-02 294.0 - 6 -1816.6775036890 4.07D-03 1.31D-03 310.3 - 7 -1816.6775071253 2.04D-05 7.60D-06 345.8 - - - Final RHF results - ------------------ - - Total SCF energy = -1816.677507125291 - One-electron energy = -4092.290740605550 - Two-electron energy = 1477.117615386069 - Nuclear repulsion energy = 798.495618094190 - - Time for solution = 111.7s - - - - Symmetry analysis of molecular orbitals - final - ----------------------------------------------- - - Numbering of irreducible representations: - - 1 a1' 2 a1" 3 a2' 4 a2" 5 e' - 6 e" - - Orbital symmetries: - - 1 a1' 2 a1' 3 a2" 4 e' 5 e' - 6 a1' 7 a2" 8 a1' 9 e' 10 e' - 11 a2" 12 a1' 13 a1' 14 e' 15 e' - 16 a1' 17 a2" 18 e' 19 e' 20 a1' - 21 a2" 22 a1' 23 e' 24 e' 25 a1' - 26 a2" 27 e' 28 e' 29 a1' 30 a1' - 31 e" 32 e" 33 a2" 34 e' 35 e' - 36 e' 37 e' 38 a2' 39 e" 40 e" - 41 e' 42 e' 43 a1' 44 a2" 45 e" - 46 e" 47 e' 48 e' 49 e" 50 e" - 51 a1' 52 a2" 53 e' 54 e' 55 a2' - 56 e' 57 e' 58 a2" - - Final eigenvalues - ----------------- - - 1 - 1 -259.8147 - 2 -31.8753 - 3 -27.3166 - 4 -27.3115 - 5 -27.3115 - 6 -20.6092 - 7 -20.6087 - 8 -20.5806 - 9 -20.5801 - 10 -20.5801 - 11 -11.3717 - 12 -11.3710 - 13 -11.3538 - 14 -11.3529 - 15 -11.3529 - 16 -4.1718 - 17 -2.7392 - 18 -2.7276 - 19 -2.7276 - 20 -1.5608 - 21 -1.5603 - 22 -1.5360 - 23 -1.5350 - 24 -1.5350 - 25 -0.8706 - 26 -0.8228 - 27 -0.8008 - 28 -0.8008 - 29 -0.7991 - 30 -0.7302 - 31 -0.6834 - 32 -0.6834 - 33 -0.6770 - 34 -0.6765 - 35 -0.6765 - 36 -0.6546 - 37 -0.6546 - 38 -0.6418 - 39 -0.6322 - 40 -0.6322 - 41 -0.6288 - 42 -0.6288 - 43 -0.6193 - 44 -0.6050 - 45 -0.4815 - 46 -0.4815 - 47 -0.3311 - 48 -0.3311 - 49 0.0763 - 50 0.0763 - 51 0.0986 - 52 0.1049 - 53 0.1093 - 54 0.1093 - 55 0.1213 - 56 0.1242 - 57 0.1242 - 58 0.1382 - - ROHF Final Molecular Orbital Analysis - ------------------------------------- - - Vector 25 Occ=2.000000D+00 E=-8.706148D-01 Symmetry=a1' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.302347 2 C ls 44 0.302347 3 C ls - 6 -0.211003 1 Fe ls 62 -0.208837 5 O ls - 53 -0.208837 4 O ls 89 0.206865 8 C ls - 71 0.206865 6 C ls 80 0.206865 7 C ls - - Vector 26 Occ=2.000000D+00 E=-8.227910D-01 Symmetry=a2" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.357608 2 C ls 44 -0.357608 3 C ls - 53 -0.332295 4 O ls 62 0.332295 5 O ls - 52 -0.244330 4 O lz 61 -0.244330 5 O lz - 56 -0.216736 4 O lz 65 -0.216736 5 O lz - - Vector 27 Occ=2.000000D+00 E=-8.007897D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.353398 6 C ls 98 -0.351528 9 O ls - 80 -0.283086 7 C ls 107 0.281588 10 O ls - 104 -0.201661 10 O lx 108 -0.184950 10 O lx - 96 -0.184587 9 O ly 95 -0.184233 9 O lx - 99 -0.169295 9 O lx 100 -0.167655 9 O ly - - Vector 28 Occ=2.000000D+00 E=-8.007897D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.367474 8 C ls 116 -0.365530 11 O ls - 114 0.261980 11 O ly 80 -0.244629 7 C ls - 107 0.243334 10 O ls 118 0.239136 11 O ly - 104 -0.174526 10 O lx 85 0.162262 8 C ls - 108 -0.158617 10 O lx - - Vector 29 Occ=2.000000D+00 E=-7.991257D-01 Symmetry=a1' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 62 0.210119 5 O ls 53 0.210119 4 O ls - 61 -0.195828 5 O lz 52 0.195828 4 O lz - 89 0.195230 8 C ls 71 0.195230 6 C ls - 80 0.195230 7 C ls 65 -0.184963 5 O lz - 56 0.184963 4 O lz 116 -0.178899 11 O ls - - Vector 30 Occ=2.000000D+00 E=-7.302356D-01 Symmetry=a1' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 34 0.202702 2 C lz 43 -0.202702 3 C lz - 52 -0.195104 4 O lz 61 0.195104 5 O lz - 56 -0.179478 4 O lz 65 0.179478 5 O lz - 104 0.164057 10 O lx 114 0.164057 11 O ly - 6 0.152766 1 Fe ls 108 0.152329 10 O lx - - Vector 31 Occ=2.000000D+00 E=-6.833726D-01 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 18 0.238279 1 Fe dxz 12 0.232884 1 Fe dxz - 54 0.226814 4 O lx 63 -0.226814 5 O lx - 50 0.221940 4 O lx 59 -0.221940 5 O lx - 41 -0.152025 3 C lx 32 0.152025 2 C lx - - Vector 32 Occ=2.000000D+00 E=-6.833726D-01 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 20 0.238279 1 Fe dyz 14 0.232884 1 Fe dyz - 55 0.226814 4 O ly 64 -0.226814 5 O ly - 60 -0.221940 5 O ly 51 0.221940 4 O ly - 42 -0.152025 3 C ly 33 0.152025 2 C ly - - Vector 33 Occ=2.000000D+00 E=-6.769747D-01 Symmetry=a2" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 44 0.332188 3 C ls 35 -0.332188 2 C ls - 43 0.228306 3 C lz 34 0.228306 2 C lz - 52 -0.174131 4 O lz 61 -0.174131 5 O lz - 9 0.169746 1 Fe lz 47 0.160559 3 C lz - 38 0.160559 2 C lz 56 -0.158358 4 O lz - - Vector 34 Occ=2.000000D+00 E=-6.764663D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 71 0.225063 6 C ls 63 0.184977 5 O lx - 54 0.184977 4 O lx 59 0.178130 5 O lx - 50 0.178130 4 O lx 64 0.175927 5 O ly - 55 0.175927 4 O ly 60 0.169415 5 O ly - 51 0.169415 4 O ly - - Vector 35 Occ=2.000000D+00 E=-6.764663D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.197732 8 C ls 80 -0.192088 7 C ls - 55 -0.184977 4 O ly 64 -0.184977 5 O ly - 51 -0.178130 4 O ly 60 -0.178130 5 O ly - 54 0.175927 4 O lx 63 0.175927 5 O lx - 50 0.169415 4 O lx 59 0.169415 5 O lx - - Vector 36 Occ=2.000000D+00 E=-6.546476D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 109 0.292282 10 O ly 117 0.292116 11 O lx - 105 0.283363 10 O ly 113 0.283202 11 O lx - 17 -0.201986 1 Fe dxy 11 -0.179449 1 Fe dxy - 78 0.158847 7 C ly 86 0.158709 8 C lx - 82 0.153003 7 C ly 90 0.152885 8 C lx - - Vector 37 Occ=2.000000D+00 E=-6.546476D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 100 0.239654 9 O ly 99 -0.239601 9 O lx - 96 0.232014 9 O ly 95 -0.231960 9 O lx - - Vector 38 Occ=2.000000D+00 E=-6.417544D-01 Symmetry=a2' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 117 0.267422 11 O lx 109 -0.267422 10 O ly - 113 0.250407 11 O lx 105 -0.250407 10 O ly - 100 0.195767 9 O ly 99 -0.195767 9 O lx - 96 0.183310 9 O ly 95 -0.183310 9 O lx - - Vector 39 Occ=2.000000D+00 E=-6.322427D-01 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 119 0.297689 11 O lz 115 0.280144 11 O lz - 101 -0.266118 9 O lz 97 -0.250434 9 O lz - 64 -0.173884 5 O ly 55 0.173884 4 O ly - 88 0.171897 8 C lz 92 0.166534 8 C lz - 60 -0.160525 5 O ly 51 0.160525 4 O ly - - Vector 40 Occ=2.000000D+00 E=-6.322427D-01 Symmetry=e" - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 110 0.325514 10 O lz 106 0.306330 10 O lz - 101 -0.190098 9 O lz 79 0.187964 7 C lz - 83 0.182100 7 C lz 97 -0.178895 9 O lz - 63 -0.173884 5 O lx 54 0.173884 4 O lx - 59 -0.160525 5 O lx 50 0.160525 4 O lx - - Vector 41 Occ=2.000000D+00 E=-6.288249D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 89 0.375633 8 C ls 71 -0.326898 6 C ls - 87 0.221896 8 C ly 64 0.204649 5 O ly - 55 0.204649 4 O ly 60 0.186074 5 O ly - 51 0.186074 4 O ly 17 -0.179478 1 Fe dxy - 68 0.169061 6 C lx 91 0.163250 8 C ly - - Vector 42 Occ=2.000000D+00 E=-6.288249D-01 Symmetry=e' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 80 0.405606 7 C ls 71 -0.245009 6 C ls - 77 0.244077 7 C lx 54 0.204649 4 O lx - 63 0.204649 5 O lx 50 0.186074 4 O lx - 59 0.186074 5 O lx 81 0.180303 7 C lx - 104 -0.162794 10 O lx 89 -0.160598 8 C ls - - Vector 43 Occ=2.000000D+00 E=-6.193137D-01 Symmetry=a1' - Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function - ----- ------------ --------------- ----- ------------ --------------- - 35 0.347212 2 C ls 44 0.347212 3 C ls - 80 -0.268284 7 C ls 71 -0.268284 6 C ls - 89 -0.268284 8 C ls 34 -0.198417 2 C lz - 43 0.198417 3 C lz 21 0.195139 1 Fe dzz - 77 -0.177195 7 C lx 87 -0.177195 8 C ly - Vector 44 Occ=2.000000D+00 E=-6.050384D-01 Symmetry=a2" Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -2559,196 +1324,219 @@ rate(mb/s): 4.84e+01 1.31e+02 101 -0.227715 9 O lz 106 -0.210987 10 O lz 115 -0.210987 11 O lz 97 -0.210987 9 O lz 34 -0.185392 2 C lz 43 -0.185392 3 C lz - - Vector 45 Occ=2.000000D+00 E=-4.815080D-01 Symmetry=e" + + Vector 45 Occ=2.000000D+00 E=-4.815085D-01 Symmetry=e" Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 20 0.905640 1 Fe dyz 14 0.883251 1 Fe dyz - 64 0.169377 5 O ly 55 -0.169377 4 O ly - 119 0.159190 11 O lz - - Vector 46 Occ=2.000000D+00 E=-4.815080D-01 Symmetry=e" + 28 0.913601 1 Fe dyz 22 0.891015 1 Fe dyz + 119 0.172013 11 O lz 64 0.170865 5 O ly + 55 -0.170865 4 O ly + + Vector 46 Occ=2.000000D+00 E=-4.815085D-01 Symmetry=e" Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 0.905640 1 Fe dxz 12 0.883251 1 Fe dxz - 110 0.173641 10 O lz 63 0.169377 5 O lx - 54 -0.169377 4 O lx - - Vector 47 Occ=2.000000D+00 E=-3.311261D-01 Symmetry=e' + 26 0.913601 1 Fe dxz 20 0.891015 1 Fe dxz + 54 -0.170865 4 O lx 63 0.170865 5 O lx + 110 0.163743 10 O lz + + Vector 47 Occ=2.000000D+00 E=-3.311260D-01 Symmetry=e' Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.702922 1 Fe dxy 11 0.661928 1 Fe dxy - 24 -0.587754 1 Fe ly 23 -0.574761 1 Fe lx - 71 0.211749 6 C ls 109 0.196282 10 O ly - 117 0.194155 11 O lx - - Vector 48 Occ=2.000000D+00 E=-3.311261D-01 Symmetry=e' + 25 0.694157 1 Fe dxy 11 -0.665748 1 Fe lx + 19 0.653674 1 Fe dxy 12 -0.482271 1 Fe ly + 71 0.209109 6 C ls 117 0.207799 11 O lx + 109 0.177769 10 O ly 113 0.150740 11 O lx + + Vector 48 Occ=2.000000D+00 E=-3.311260D-01 Symmetry=e' Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 0.587754 1 Fe lx 24 -0.574761 1 Fe ly - 16 0.351461 1 Fe dxx 19 -0.351461 1 Fe dyy - 10 0.330964 1 Fe dxx 13 -0.330964 1 Fe dyy - 80 0.184563 7 C ls 89 -0.182196 8 C ls - 100 0.159050 9 O ly 99 -0.158121 9 O lx - - Vector 49 Occ=0.000000D+00 E= 7.628334D-02 Symmetry=e" + 12 0.665748 1 Fe ly 11 -0.482271 1 Fe lx + 24 -0.347078 1 Fe dxx 27 0.347078 1 Fe dyy + 18 -0.326837 1 Fe dxx 21 0.326837 1 Fe dyy + 89 0.197803 8 C ls 80 -0.164383 7 C ls + 99 0.163170 9 O lx 100 -0.150046 9 O ly + + Vector 49 Occ=0.000000D+00 E= 7.628324D-02 Symmetry=e" Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 0.394052 1 Fe dxz 18 0.375936 1 Fe dxz - 74 -0.301245 6 C lz 45 0.290761 3 C lx - 36 -0.290761 2 C lx 101 0.246660 9 O lz - 83 0.232490 7 C lz 54 0.222961 4 O lx - 63 -0.222961 5 O lx 14 0.205812 1 Fe dyz - - Vector 50 Occ=0.000000D+00 E= 7.628334D-02 Symmetry=e" + 20 0.443616 1 Fe dxz 26 0.423221 1 Fe dxz + 36 -0.327334 2 C lx 45 0.327334 3 C lx + 83 0.309649 7 C lz 110 -0.253541 10 O lz + 54 0.251006 4 O lx 63 -0.251006 5 O lx + 74 -0.208230 6 C lz 32 -0.191535 2 C lx + + Vector 50 Occ=0.000000D+00 E= 7.628324D-02 Symmetry=e" Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 14 0.394052 1 Fe dyz 20 0.375936 1 Fe dyz - 92 0.308152 8 C lz 37 -0.290761 2 C ly - 46 0.290761 3 C ly 119 -0.252315 11 O lz - 64 -0.222961 5 O ly 55 0.222961 4 O ly - 83 -0.213620 7 C lz 12 -0.205812 1 Fe dxz - - Vector 51 Occ=0.000000D+00 E= 9.863503D-02 Symmetry=a1' + 22 0.443616 1 Fe dyz 28 0.423221 1 Fe dyz + 37 -0.327334 2 C ly 46 0.327334 3 C ly + 92 0.298997 8 C lz 64 -0.251006 5 O ly + 55 0.251006 4 O ly 119 -0.244819 11 O lz + 74 -0.237330 6 C lz 101 0.194326 9 O lz + + Vector 51 Occ=0.000000D+00 E= 9.863462D-02 Symmetry=a1' Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 26 2.202281 1 Fe ls 22 -1.364430 1 Fe ls - 80 -0.224505 7 C ls 89 -0.224505 8 C ls - 71 -0.224505 6 C ls 44 -0.170321 3 C ls + 14 2.202288 1 Fe ls 10 -1.364447 1 Fe ls + 71 -0.224503 6 C ls 89 -0.224503 8 C ls + 80 -0.224503 7 C ls 44 -0.170321 3 C ls 35 -0.170321 2 C ls - - Vector 52 Occ=0.000000D+00 E= 1.049466D-01 Symmetry=a2" + + Vector 52 Occ=0.000000D+00 E= 1.049468D-01 Symmetry=a2" Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 29 1.309588 1 Fe lz 25 -0.400112 1 Fe lz - 44 0.341398 3 C ls 35 -0.341398 2 C ls - 110 -0.179071 10 O lz 119 -0.179071 11 O lz - 101 -0.179071 9 O lz - + 17 1.309582 1 Fe lz 13 -0.400102 1 Fe lz + 44 0.341402 3 C ls 35 -0.341402 2 C ls + 110 -0.179072 10 O lz 119 -0.179072 11 O lz + 101 -0.179072 9 O lz + Vector 53 Occ=0.000000D+00 E= 1.093124D-01 Symmetry=e' Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 1.028760 1 Fe ly 27 -0.838023 1 Fe lx - 24 -0.542217 1 Fe ly 23 0.441688 1 Fe lx - 89 0.292572 8 C ls 80 -0.259977 7 C ls - 91 -0.158418 8 C ly 64 -0.155127 5 O ly - 55 -0.155127 4 O ly - + 15 1.123191 1 Fe lx 16 -0.706448 1 Fe ly + 11 -0.591987 1 Fe lx 12 0.372339 1 Fe ly + 80 0.306387 7 C ls 89 -0.235170 8 C ls + 54 -0.169367 4 O lx 63 -0.169367 5 O lx + 81 -0.165834 7 C lx 45 0.162197 3 C lx + Vector 54 Occ=0.000000D+00 E= 1.093124D-01 Symmetry=e' Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 1.028760 1 Fe lx 28 0.838023 1 Fe ly - 23 -0.542217 1 Fe lx 24 -0.441688 1 Fe ly - 71 -0.319015 6 C ls 11 0.283619 1 Fe dxy - 17 0.273118 1 Fe dxy 80 0.187735 7 C ls - 54 -0.155127 4 O lx 63 -0.155127 5 O lx - + 16 1.123191 1 Fe ly 15 0.706448 1 Fe lx + 12 -0.591987 1 Fe ly 11 -0.372339 1 Fe lx + 71 -0.312668 6 C ls 19 0.277976 1 Fe dxy + 25 0.267684 1 Fe dxy 89 0.218010 8 C ls + 55 -0.169367 4 O ly 64 -0.169367 5 O ly + Vector 55 Occ=0.000000D+00 E= 1.213409D-01 Symmetry=a2' Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 82 0.403846 7 C ly 90 -0.403846 8 C lx - 72 0.295635 6 C lx 73 -0.295635 6 C ly + 72 0.295636 6 C lx 73 -0.295636 6 C ly 109 -0.285720 10 O ly 117 0.285720 11 O lx - 86 -0.260070 8 C lx 78 0.260070 7 C ly + 78 0.260069 7 C ly 86 -0.260069 8 C lx 99 -0.209162 9 O lx 100 0.209162 9 O ly - + Vector 56 Occ=0.000000D+00 E= 1.241828D-01 Symmetry=e' Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.593743 1 Fe lx 28 0.541631 1 Fe ly - 45 -0.342729 3 C lx 36 -0.342729 2 C lx - 46 -0.312648 3 C ly 37 -0.312648 2 C ly - 23 -0.311185 1 Fe lx 24 -0.283873 1 Fe ly - 63 0.213961 5 O lx 54 0.213961 4 O lx - + 15 0.786945 1 Fe lx 45 -0.454251 3 C lx + 36 -0.454251 2 C lx 11 -0.412440 1 Fe lx + 54 0.283582 4 O lx 63 0.283582 5 O lx + 41 -0.282462 3 C lx 32 -0.282462 2 C lx + 50 0.167455 4 O lx 59 0.167455 5 O lx + Vector 57 Occ=0.000000D+00 E= 1.241828D-01 Symmetry=e' Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.593743 1 Fe ly 27 -0.541631 1 Fe lx - 46 -0.342729 3 C ly 37 -0.342729 2 C ly - 45 0.312648 3 C lx 36 0.312648 2 C lx - 24 -0.311185 1 Fe ly 23 0.283873 1 Fe lx - 55 0.213961 4 O ly 64 0.213961 5 O ly - - Vector 58 Occ=0.000000D+00 E= 1.381889D-01 Symmetry=a2" + 16 0.786945 1 Fe ly 46 -0.454251 3 C ly + 37 -0.454251 2 C ly 12 -0.412440 1 Fe ly + 64 0.283582 5 O ly 55 0.283582 4 O ly + 42 -0.282462 3 C ly 33 -0.282462 2 C ly + 51 0.167455 4 O ly 60 0.167455 5 O ly + + Vector 58 Occ=0.000000D+00 E= 1.381890D-01 Symmetry=a2" Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 1.419028 1 Fe lz 29 -1.157073 1 Fe lz - 44 0.491325 3 C ls 35 -0.491325 2 C ls - 38 0.388578 2 C lz 47 0.388578 3 C lz - 83 0.272235 7 C lz 74 0.272235 6 C lz - 92 0.272235 8 C lz 79 0.231567 7 C lz - - Vector 59 Occ=0.000000D+00 E= 1.555098D-01 Symmetry=e' + 13 1.419021 1 Fe lz 17 -1.157077 1 Fe lz + 35 -0.491320 2 C ls 44 0.491320 3 C ls + 38 0.388576 2 C lz 47 0.388576 3 C lz + 74 0.272236 6 C lz 83 0.272236 7 C lz + 92 0.272236 8 C lz 79 0.231566 7 C lz + + Vector 59 Occ=0.000000D+00 E= 1.555100D-01 Symmetry=e' Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 27 0.350950 1 Fe lx 28 -0.348957 1 Fe ly - 73 0.315064 6 C ly 72 -0.314939 6 C lx - 19 -0.301421 1 Fe dyy 16 0.301421 1 Fe dxx - 13 -0.286629 1 Fe dyy 10 0.286629 1 Fe dxx - 80 -0.256195 7 C ls 89 0.255354 8 C ls - - Vector 60 Occ=0.000000D+00 E= 1.555098D-01 Symmetry=e' + 25 0.521119 1 Fe dxy 19 0.495546 1 Fe dxy + 15 -0.478450 1 Fe lx 90 0.430274 8 C lx + 11 0.294006 1 Fe lx 86 0.284100 8 C lx + 117 -0.279870 11 O lx 80 0.256243 7 C ls + 71 -0.255305 6 C ls 82 0.220970 7 C ly + + Vector 60 Occ=0.000000D+00 E= 1.555100D-01 Symmetry=e' Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 17 0.602842 1 Fe dxy 11 0.573258 1 Fe dxy - 82 0.377280 7 C ly 90 0.376094 8 C lx - 28 -0.350950 1 Fe ly 27 -0.348957 1 Fe lx - 71 -0.295343 6 C ls 78 0.243322 7 C ly - 86 0.242482 8 C lx 109 -0.232278 10 O ly - - Vector 61 Occ=0.000000D+00 E= 2.046551D-01 Symmetry=e" + 16 0.478450 1 Fe ly 82 -0.369319 7 C ly + 25 -0.303079 1 Fe dxy 89 -0.295343 8 C ls + 12 -0.294006 1 Fe ly 19 -0.288206 1 Fe dxy + 72 0.283387 6 C lx 73 -0.261210 6 C ly + 24 -0.260559 1 Fe dxx 27 0.260559 1 Fe dyy + + Vector 61 Occ=0.000000D+00 E= 2.046554D-01 Symmetry=e" Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 92 0.471198 8 C lz 83 -0.347925 7 C lz - 119 -0.319535 11 O lz 46 -0.318858 3 C ly - 37 0.318858 2 C ly 88 0.314055 8 C lz - 110 0.235939 10 O lz 79 -0.231893 7 C lz - 33 0.224801 2 C ly 42 -0.224801 3 C ly - - Vector 62 Occ=0.000000D+00 E= 2.046551D-01 Symmetry=e" + 83 0.477906 7 C lz 45 -0.369166 3 C lx + 36 0.369166 2 C lx 74 -0.327508 6 C lz + 110 -0.324084 10 O lz 79 0.318526 7 C lz + 41 -0.260270 3 C lx 32 0.260270 2 C lx + 54 -0.240493 4 O lx 63 0.240493 5 O lx + + Vector 62 Occ=0.000000D+00 E= 2.046554D-01 Symmetry=e" Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 74 0.472921 6 C lz 83 -0.343218 7 C lz - 101 -0.320704 9 O lz 45 0.318858 3 C lx - 36 -0.318858 2 C lx 70 0.315203 6 C lz - 110 0.232748 10 O lz 79 -0.228756 7 C lz - 41 0.224801 3 C lx 32 -0.224801 2 C lx - - Vector 63 Occ=0.000000D+00 E= 2.805607D-01 Symmetry=a1' + 92 0.465006 8 C lz 37 0.369166 2 C ly + 46 -0.369166 3 C ly 74 -0.362751 6 C lz + 119 -0.315336 11 O lz 88 0.309928 8 C lz + 42 -0.260270 3 C ly 33 0.260270 2 C ly + 101 0.245994 9 O lz 70 -0.241775 6 C lz + + Vector 63 Occ=0.000000D+00 E= 2.805610D-01 Symmetry=a1' Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 21 0.523679 1 Fe dzz 35 -0.509029 2 C ls - 44 -0.509029 3 C ls 53 0.493866 4 O ls - 62 0.493866 5 O ls 15 0.472782 1 Fe dzz - 22 -0.427700 1 Fe ls 47 0.426300 3 C lz - 38 -0.426300 2 C lz 71 0.357229 6 C ls - - Vector 64 Occ=0.000000D+00 E= 4.961045D-01 Symmetry=a2" + 29 0.523678 1 Fe dzz 44 -0.509027 3 C ls + 35 -0.509027 2 C ls 53 0.493872 4 O ls + 62 0.493872 5 O ls 23 0.472781 1 Fe dzz + 10 -0.427730 1 Fe ls 38 -0.426309 2 C lz + 47 0.426309 3 C lz 89 0.357234 8 C ls + + Vector 64 Occ=0.000000D+00 E= 4.961053D-01 Symmetry=a2" Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 25 4.252669 1 Fe lz 47 1.887975 3 C lz - 38 1.887975 2 C lz 29 -1.310400 1 Fe lz - 62 1.054876 5 O ls 53 -1.054876 4 O ls - 35 -0.974385 2 C ls 44 0.974385 3 C ls - 74 -0.408062 6 C lz 83 -0.408062 7 C lz - - Vector 65 Occ=0.000000D+00 E= 5.028709D-01 Symmetry=a1' + 13 4.252680 1 Fe lz 38 1.887976 2 C lz + 47 1.887976 3 C lz 17 -1.310402 1 Fe lz + 53 -1.054874 4 O ls 62 1.054874 5 O ls + 44 0.974392 3 C ls 35 -0.974392 2 C ls + 92 -0.408064 8 C lz 83 -0.408064 7 C lz + + Vector 65 Occ=0.000000D+00 E= 5.028703D-01 Symmetry=a1' Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 22 1.389149 1 Fe ls 35 -1.201637 2 C ls - 44 -1.201637 3 C ls 71 -1.074805 6 C ls - 89 -1.074805 8 C ls 80 -1.074805 7 C ls - 62 0.626842 5 O ls 53 0.626842 4 O ls - 26 0.578770 1 Fe ls 98 0.484521 9 O ls - - + 10 1.389121 1 Fe ls 35 -1.201638 2 C ls + 44 -1.201638 3 C ls 71 -1.074801 6 C ls + 80 -1.074801 7 C ls 89 -1.074801 8 C ls + 62 0.626850 5 O ls 53 0.626850 4 O ls + 14 0.578778 1 Fe ls 98 0.484522 9 O ls + + +------------------------------------------------------------ +EAF file 0: "/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/scf_feco5.aoints.0" size=2097152 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 4 26 0 78 78 + data(b): 2.10e+06 1.36e+07 0.00e+00 4.09e+07 + time(s): 2.87e-03 1.56e-02 0.00e+00 2.77e-02 4.00e-05 +rate(mb/s): 7.31e+02 8.73e+02 0.00e+00* 1.47e+03* +------------------------------------------------------------ +* = Effective rate. Full wait time used for read and write. + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 2255.012792094188 0.000000000000 0.000000000000 + 0.000000000000 2255.012792094188 0.000000000000 + 0.000000000000 0.000000000000 1950.260605202691 + Mulliken analysis of the total density -------------------------------------- Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- - 1 Fe 26 25.25 1.99 8.00 7.65 3.00 3.45 0.94 0.21 + 1 Fe 26 25.25 1.99 8.00 7.65 0.94 0.21 3.00 3.45 2 C 6 5.71 1.99 1.78 1.94 3 C 6 5.71 1.99 1.78 1.94 4 O 8 8.47 1.99 2.51 3.98 @@ -2760,13 +1548,1232 @@ rate(mb/s): 4.84e+01 1.31e+02 10 O 8 8.50 1.99 2.51 4.00 11 O 8 8.50 1.99 2.51 4.00 - Task times cpu: 118.2s wall: 139.6s - - + Parallel integral file used 16 records with 0 large values + + + Task times cpu: 1.9s wall: 2.0s + + NWChem Input Module ------------------- - - + + + case s3b: fe(co)5 --- Semi-direct SCF ... 50% caching + ----------------------------------------------------- + NWChem SCF Module + ----------------- + + + case s3b: fe(co)5 --- Semi-direct SCF ... 50% caching + + + + ao basis = "ao basis" + functions = 119 + atoms = 11 + closed shells = 48 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/scf_feco5.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + fe 3-21g 7 29 5s4p2d + o 3-21g 3 9 3s2p + c 3-21g 3 9 3s2p + + + Symmetry analysis of basis + -------------------------- + + a1' 29 + a1" 0 + a2' 4 + a2" 18 + e' 48 + e" 20 + + + Forming initial guess at 3.8s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -1815.24436401 + + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/scf_feco5.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 65534 + Max. records in memory = 0 Max. records in file = 2 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 1.919D+04 #integrals = 1.375D+06 #direct = 44.8% #cached = 55.2% + + + Non-variational initial energy + ------------------------------ + + Total energy = -1818.607109 + 1-e energy = -4094.538473 + 2-e energy = 1477.435746 + HOMO = -0.233831 + LUMO = -0.015290 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 a2" 4 e' 5 e' + 6 a1' 7 a1' 8 a2" 9 e' 10 e' + 11 a1' 12 a2" 13 a1' 14 e' 15 e' + 16 a1' 17 a2" 18 e' 19 e' 20 a1' + 21 a2" 22 e' 23 e' 24 a1' 25 a1' + 26 a2" 27 e' 28 e' 29 a1' 30 a1' + 31 e" 32 e" 33 a2" 34 e' 35 e' + 36 e' 37 e' 38 a2' 39 e" 40 e" + 41 a1' 42 e' 43 e' 44 a2" 45 e" + 46 e" 47 e' 48 e' 49 a1' 50 e" + 51 e" 52 e' 53 e' 54 a2" 55 a2' + 56 e' 57 e' 58 a1' + + + Starting SCF solution at 4.0s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1816.3884288098 1.87D+00 5.01D-01 3.8 + 2 -1816.6015419919 7.93D-01 2.38D-01 4.0 + 3 -1816.6471693215 5.87D-01 2.10D-01 4.1 + 4 -1816.6610446000 3.06D-01 8.16D-02 4.3 + 5 -1816.6770962736 7.76D-02 3.82D-02 4.7 + 6 -1816.6775060747 4.06D-03 1.37D-03 5.0 + 7 -1816.6775095025 2.04D-05 7.56D-06 5.6 + + + Final RHF results + ------------------ + + Total SCF energy = -1816.677509502545 + One-electron energy = -4092.290743898799 + Two-electron energy = 1477.117616302064 + Nuclear repulsion energy = 798.495618094190 + + Time for solution = 1.9s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 a2" 4 e' 5 e' + 6 a1' 7 a2" 8 a1' 9 e' 10 e' + 11 a2" 12 a1' 13 a1' 14 e' 15 e' + 16 a1' 17 a2" 18 e' 19 e' 20 a1' + 21 a2" 22 a1' 23 e' 24 e' 25 a1' + 26 a2" 27 e' 28 e' 29 a1' 30 a1' + 31 e" 32 e" 33 a2" 34 e' 35 e' + 36 e' 37 e' 38 a2' 39 e" 40 e" + 41 e' 42 e' 43 a1' 44 a2" 45 e" + 46 e" 47 e' 48 e' 49 e" 50 e" + 51 a1' 52 a2" 53 e' 54 e' 55 a2' + 56 e' 57 e' 58 a2" + + Final eigenvalues + ----------------- + + 1 + 1 -259.8147 + 2 -31.8753 + 3 -27.3166 + 4 -27.3115 + 5 -27.3115 + 6 -20.6092 + 7 -20.6087 + 8 -20.5806 + 9 -20.5801 + 10 -20.5801 + 11 -11.3717 + 12 -11.3710 + 13 -11.3538 + 14 -11.3529 + 15 -11.3529 + 16 -4.1718 + 17 -2.7392 + 18 -2.7276 + 19 -2.7276 + 20 -1.5608 + 21 -1.5603 + 22 -1.5360 + 23 -1.5350 + 24 -1.5350 + 25 -0.8706 + 26 -0.8228 + 27 -0.8008 + 28 -0.8008 + 29 -0.7991 + 30 -0.7302 + 31 -0.6834 + 32 -0.6834 + 33 -0.6770 + 34 -0.6765 + 35 -0.6765 + 36 -0.6546 + 37 -0.6546 + 38 -0.6418 + 39 -0.6322 + 40 -0.6322 + 41 -0.6288 + 42 -0.6288 + 43 -0.6193 + 44 -0.6050 + 45 -0.4815 + 46 -0.4815 + 47 -0.3311 + 48 -0.3311 + 49 0.0763 + 50 0.0763 + 51 0.0986 + 52 0.1049 + 53 0.1093 + 54 0.1093 + 55 0.1213 + 56 0.1242 + 57 0.1242 + 58 0.1382 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 25 Occ=2.000000D+00 E=-8.706149D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.302347 2 C ls 44 0.302347 3 C ls + 6 -0.211001 1 Fe ls 62 -0.208837 5 O ls + 53 -0.208837 4 O ls 71 0.206865 6 C ls + 80 0.206865 7 C ls 89 0.206865 8 C ls + + Vector 26 Occ=2.000000D+00 E=-8.227912D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.357609 2 C ls 44 0.357609 3 C ls + 53 0.332295 4 O ls 62 -0.332295 5 O ls + 61 0.244330 5 O lz 52 0.244330 4 O lz + 65 0.216736 5 O lz 56 0.216736 4 O lz + + Vector 27 Occ=2.000000D+00 E=-8.007896D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.368659 8 C ls 116 -0.366708 11 O ls + 114 0.262754 11 O ly 118 0.240236 11 O ly + 71 -0.239590 6 C ls 98 0.238322 9 O ls + 85 0.162785 8 C ls + + Vector 28 Occ=2.000000D+00 E=-8.007896D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.351173 7 C ls 107 -0.349314 10 O ls + 71 -0.287364 6 C ls 98 0.285843 9 O ls + 104 0.250255 10 O lx 108 0.229007 10 O lx + 76 0.155063 7 C ls 96 0.150297 9 O ly + + Vector 29 Occ=2.000000D+00 E=-7.991258D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 0.210119 5 O ls 53 0.210119 4 O ls + 61 -0.195828 5 O lz 52 0.195828 4 O lz + 80 0.195231 7 C ls 89 0.195231 8 C ls + 71 0.195231 6 C ls 56 0.184963 4 O lz + 65 -0.184963 5 O lz 107 -0.178899 10 O ls + + Vector 30 Occ=2.000000D+00 E=-7.302358D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 -0.202702 2 C lz 43 0.202702 3 C lz + 52 0.195104 4 O lz 61 -0.195104 5 O lz + 56 0.179477 4 O lz 65 -0.179477 5 O lz + 104 -0.164057 10 O lx 114 -0.164057 11 O ly + 6 -0.152767 1 Fe ls 118 -0.152329 11 O ly + + Vector 31 Occ=2.000000D+00 E=-6.833727D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.255477 1 Fe dyz 22 0.249692 1 Fe dyz + 55 0.243184 4 O ly 64 -0.243184 5 O ly + 60 -0.237959 5 O ly 51 0.237959 4 O ly + 33 0.162997 2 C ly 42 -0.162997 3 C ly + 37 0.156047 2 C ly 46 -0.156047 3 C ly + + Vector 32 Occ=2.000000D+00 E=-6.833727D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.255477 1 Fe dxz 20 0.249692 1 Fe dxz + 54 0.243184 4 O lx 63 -0.243184 5 O lx + 59 -0.237959 5 O lx 50 0.237959 4 O lx + 32 0.162997 2 C lx 41 -0.162997 3 C lx + 36 0.156047 2 C lx 45 -0.156047 3 C lx + + Vector 33 Occ=2.000000D+00 E=-6.769748D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.332188 2 C ls 44 -0.332188 3 C ls + 43 -0.228306 3 C lz 34 -0.228306 2 C lz + 61 0.174131 5 O lz 52 0.174131 4 O lz + 9 -0.169746 1 Fe lz 38 -0.160559 2 C lz + 47 -0.160559 3 C lz 65 0.158358 5 O lz + + Vector 34 Occ=2.000000D+00 E=-6.764663D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.220357 4 O ly 64 0.220357 5 O ly + 71 0.217786 6 C ls 51 0.212200 4 O ly + 60 0.212200 5 O ly 89 -0.158296 8 C ls + + Vector 35 Occ=2.000000D+00 E=-6.764663D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.220357 4 O lx 63 0.220357 5 O lx + 80 -0.217131 7 C ls 59 0.212200 5 O lx + 50 0.212200 4 O lx 77 -0.172346 7 C lx + 89 0.160086 8 C ls + + Vector 36 Occ=2.000000D+00 E=-6.546475D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.320299 11 O lx 113 0.310297 11 O lx + 109 0.245050 10 O ly 105 0.237800 10 O ly + 25 -0.195402 1 Fe dxy 86 0.184766 8 C lx + 90 0.174631 8 C lx 19 -0.173599 1 Fe dxy + + Vector 37 Occ=2.000000D+00 E=-6.546475D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.243878 9 O lx 95 0.236656 9 O lx + 100 -0.219755 9 O ly 109 -0.217725 10 O ly + 96 -0.212193 9 O ly 105 -0.210213 10 O ly + 69 -0.159764 6 C ly 78 -0.159259 7 C ly + + Vector 38 Occ=2.000000D+00 E=-6.417544D-01 Symmetry=a2' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 0.267422 10 O ly 117 -0.267422 11 O lx + 113 -0.250407 11 O lx 105 0.250407 10 O ly + 99 0.195767 9 O lx 100 -0.195767 9 O ly + 95 0.183310 9 O lx 96 -0.183310 9 O ly + + Vector 39 Occ=2.000000D+00 E=-6.322426D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.325003 11 O lz 115 0.305848 11 O lz + 101 -0.194079 9 O lz 88 0.187669 8 C lz + 97 -0.182640 9 O lz 92 0.181814 8 C lz + 64 -0.174300 5 O ly 55 0.174300 4 O ly + 60 -0.160909 5 O ly 51 0.160909 4 O ly + + Vector 40 Occ=2.000000D+00 E=-6.322426D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.299692 10 O lz 106 0.282029 10 O lz + 101 -0.263229 9 O lz 97 -0.247715 9 O lz + 54 0.174300 4 O lx 63 -0.174300 5 O lx + 79 0.173053 7 C lz 83 0.167654 7 C lz + 59 -0.160909 5 O lx 50 0.160909 4 O lx + + Vector 41 Occ=2.000000D+00 E=-6.288249D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 0.388605 7 C ls 89 -0.303427 8 C ls + 77 0.240045 7 C lx 87 -0.193716 8 C ly + 81 0.178323 7 C lx 54 0.173451 4 O lx + 63 0.173451 5 O lx 50 0.157708 4 O lx + 59 0.157708 5 O lx + + Vector 42 Occ=2.000000D+00 E=-6.288249D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.399545 6 C ls 89 -0.273539 8 C ls + 25 0.219363 1 Fe dxy 19 0.195821 1 Fe dxy + 68 -0.185621 6 C lx 55 -0.173451 4 O ly + 64 -0.173451 5 O ly 69 -0.168916 6 C ly + 51 -0.157708 4 O ly 60 -0.157708 5 O ly + + Vector 43 Occ=2.000000D+00 E=-6.193138D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.347212 2 C ls 44 0.347212 3 C ls + 71 -0.268284 6 C ls 80 -0.268284 7 C ls + 89 -0.268284 8 C ls 43 0.198417 3 C lz + 34 -0.198417 2 C lz 29 0.195139 1 Fe dzz + 87 -0.177195 8 C ly 77 -0.177195 7 C lx + + Vector 44 Occ=2.000000D+00 E=-6.050384D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.284853 2 C ls 44 -0.284853 3 C ls + 101 -0.227715 9 O lz 110 -0.227715 10 O lz + 119 -0.227715 11 O lz 106 -0.210987 10 O lz + 97 -0.210987 9 O lz 115 -0.210987 11 O lz + 34 -0.185392 2 C lz 43 -0.185392 3 C lz + + Vector 45 Occ=2.000000D+00 E=-4.815085D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.648904 1 Fe dyz 26 0.648570 1 Fe dxz + 22 0.632862 1 Fe dyz 20 0.632536 1 Fe dxz + 101 -0.174533 9 O lz + + Vector 46 Occ=2.000000D+00 E=-4.815085D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.648904 1 Fe dxz 28 -0.648570 1 Fe dyz + 20 0.632862 1 Fe dxz 22 -0.632536 1 Fe dyz + 110 0.151173 10 O lz 119 -0.151128 11 O lz + + Vector 47 Occ=2.000000D+00 E=-3.311260D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.793158 1 Fe lx 25 -0.610264 1 Fe dxy + 19 -0.574674 1 Fe dxy 117 -0.216708 11 O lx + 12 0.216118 1 Fe ly 71 -0.183837 6 C ls + 80 0.182943 7 C ls 24 0.174455 1 Fe dxx + 27 -0.174455 1 Fe dyy 18 0.164281 1 Fe dxx + + Vector 48 Occ=2.000000D+00 E=-3.311260D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.793158 1 Fe ly 25 -0.348911 1 Fe dxy + 19 -0.328562 1 Fe dxy 24 -0.305132 1 Fe dxx + 27 0.305132 1 Fe dyy 21 0.287337 1 Fe dyy + 18 -0.287337 1 Fe dxx 11 -0.216118 1 Fe lx + 89 0.211761 8 C ls 109 -0.179496 10 O ly + + Vector 49 Occ=0.000000D+00 E= 7.628322D-02 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.442713 1 Fe dyz 28 0.422360 1 Fe dyz + 37 -0.326668 2 C ly 46 0.326668 3 C ly + 92 0.296260 8 C lz 64 -0.250495 5 O ly + 55 0.250495 4 O ly 74 -0.242663 6 C lz + 119 -0.242578 11 O lz 101 0.198692 9 O lz + + Vector 50 Occ=0.000000D+00 E= 7.628322D-02 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.442713 1 Fe dxz 26 0.422360 1 Fe dxz + 36 -0.326668 2 C lx 45 0.326668 3 C lx + 83 0.311147 7 C lz 110 -0.254767 10 O lz + 54 0.250495 4 O lx 63 -0.250495 5 O lx + 74 -0.201990 6 C lz 32 -0.191145 2 C lx + + Vector 51 Occ=0.000000D+00 E= 9.863430D-02 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.202290 1 Fe ls 10 -1.364456 1 Fe ls + 71 -0.224502 6 C ls 89 -0.224502 8 C ls + 80 -0.224502 7 C ls 44 -0.170320 3 C ls + 35 -0.170320 2 C ls + + Vector 52 Occ=0.000000D+00 E= 1.049468D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.309580 1 Fe lz 13 -0.400100 1 Fe lz + 44 0.341403 3 C ls 35 -0.341403 2 C ls + 110 -0.179072 10 O lz 101 -0.179072 9 O lz + 119 -0.179072 11 O lz + + Vector 53 Occ=0.000000D+00 E= 1.093124D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.206435 1 Fe ly 12 -0.635862 1 Fe ly + 15 -0.552396 1 Fe lx 89 0.316184 8 C ls + 11 0.291145 1 Fe lx 80 -0.204415 7 C ls + 55 -0.181919 4 O ly 64 -0.181919 5 O ly + 46 0.174218 3 C ly 37 0.174218 2 C ly + + Vector 54 Occ=0.000000D+00 E= 1.093124D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.206435 1 Fe lx 11 -0.635862 1 Fe lx + 16 0.552396 1 Fe ly 71 -0.300568 6 C ls + 12 -0.291145 1 Fe ly 19 0.267218 1 Fe dxy + 25 0.257325 1 Fe dxy 80 0.247079 7 C ls + 54 -0.181919 4 O lx 63 -0.181919 5 O lx + + Vector 55 Occ=0.000000D+00 E= 1.213410D-01 Symmetry=a2' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 0.403846 8 C lx 82 -0.403846 7 C ly + 72 -0.295635 6 C lx 73 0.295635 6 C ly + 109 0.285720 10 O ly 117 -0.285720 11 O lx + 86 0.260070 8 C lx 78 -0.260070 7 C ly + 100 -0.209162 9 O ly 99 0.209162 9 O lx + + Vector 56 Occ=0.000000D+00 E= 1.241828D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.596771 1 Fe ly 15 0.538296 1 Fe lx + 46 -0.344476 3 C ly 37 -0.344476 2 C ly + 12 -0.312770 1 Fe ly 45 -0.310722 3 C lx + 36 -0.310722 2 C lx 11 -0.282123 1 Fe lx + 55 0.215051 4 O ly 64 0.215051 5 O ly + + Vector 57 Occ=0.000000D+00 E= 1.241828D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.596771 1 Fe lx 16 -0.538296 1 Fe ly + 45 -0.344476 3 C lx 36 -0.344476 2 C lx + 11 -0.312770 1 Fe lx 37 0.310722 2 C ly + 46 0.310722 3 C ly 12 0.282123 1 Fe ly + 63 0.215051 5 O lx 54 0.215051 4 O lx + + Vector 58 Occ=0.000000D+00 E= 1.381890D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.419030 1 Fe lz 17 -1.157081 1 Fe lz + 35 -0.491322 2 C ls 44 0.491322 3 C ls + 38 0.388579 2 C lz 47 0.388579 3 C lz + 92 0.272235 8 C lz 83 0.272235 7 C lz + 74 0.272235 6 C lz 88 0.231566 8 C lz + + Vector 59 Occ=0.000000D+00 E= 1.555099D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.492069 1 Fe lx 90 -0.398430 8 C lx + 25 -0.378231 1 Fe dxy 19 -0.359670 1 Fe dxy + 11 -0.302376 1 Fe lx 80 -0.291821 7 C ls + 117 0.268540 11 O lx 86 -0.267213 8 C lx + 73 0.259127 6 C ly 27 -0.234714 1 Fe dyy + + Vector 60 Occ=0.000000D+00 E= 1.555099D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.492069 1 Fe ly 25 -0.469428 1 Fe dxy + 19 -0.446392 1 Fe dxy 82 -0.423925 7 C ly + 12 -0.302376 1 Fe ly 78 -0.281653 7 C ly + 109 0.279698 10 O ly 89 -0.275467 8 C ls + 71 0.229981 6 C ls 72 0.214810 6 C lx + + Vector 61 Occ=0.000000D+00 E= 2.046553D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 0.427538 8 C lz 74 -0.418821 6 C lz + 46 -0.358701 3 C ly 37 0.358701 2 C ly + 119 -0.289928 11 O lz 88 0.284955 8 C lz + 101 0.284016 9 O lz 70 -0.279145 6 C lz + 42 -0.252892 3 C ly 33 0.252892 2 C ly + + Vector 62 Occ=0.000000D+00 E= 2.046553D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.488646 7 C lz 45 -0.358701 3 C lx + 36 0.358701 2 C lx 110 -0.331367 10 O lz + 79 0.325684 7 C lz 41 -0.252892 3 C lx + 32 0.252892 2 C lx 74 -0.251873 6 C lz + 92 -0.236773 8 C lz 63 0.233676 5 O lx + + Vector 63 Occ=0.000000D+00 E= 2.805609D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.523678 1 Fe dzz 35 -0.509026 2 C ls + 44 -0.509026 3 C ls 53 0.493871 4 O ls + 62 0.493871 5 O ls 23 0.472781 1 Fe dzz + 10 -0.427733 1 Fe ls 38 -0.426309 2 C lz + 47 0.426309 3 C lz 71 0.357234 6 C ls + + Vector 64 Occ=0.000000D+00 E= 4.961037D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.252701 1 Fe lz 47 1.887977 3 C lz + 38 1.887977 2 C lz 17 -1.310402 1 Fe lz + 53 -1.054870 4 O ls 62 1.054870 5 O ls + 44 0.974408 3 C ls 35 -0.974408 2 C ls + 92 -0.408068 8 C lz 83 -0.408068 7 C lz + + Vector 65 Occ=0.000000D+00 E= 5.028704D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.389146 1 Fe ls 44 -1.201642 3 C ls + 35 -1.201642 2 C ls 71 -1.074803 6 C ls + 80 -1.074803 7 C ls 89 -1.074803 8 C ls + 53 0.626849 4 O ls 62 0.626849 5 O ls + 14 0.578771 1 Fe ls 98 0.484518 9 O ls + + +------------------------------------------------------------ +EAF file 0: "/home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/scf_feco5.aoints.0" size=1572864 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 3 26 0 52 52 + data(b): 1.57e+06 1.36e+07 0.00e+00 2.73e+07 + time(s): 2.16e-03 1.55e-02 0.00e+00 4.94e-02 2.40e-05 +rate(mb/s): 7.27e+02 8.78e+02 0.00e+00* 5.51e+02* +------------------------------------------------------------ +* = Effective rate. Full wait time used for read and write. + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 2255.012792094188 0.000000000000 0.000000000000 + 0.000000000000 2255.012792094188 0.000000000000 + 0.000000000000 0.000000000000 1950.260605202691 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 Fe 26 25.25 1.99 8.00 7.65 0.94 0.21 3.00 3.45 + 2 C 6 5.71 1.99 1.78 1.94 + 3 C 6 5.71 1.99 1.78 1.94 + 4 O 8 8.47 1.99 2.51 3.98 + 5 O 8 8.47 1.99 2.51 3.98 + 6 C 6 5.63 1.99 1.77 1.87 + 7 C 6 5.63 1.99 1.77 1.87 + 8 C 6 5.63 1.99 1.77 1.87 + 9 O 8 8.50 1.99 2.51 4.00 + 10 O 8 8.50 1.99 2.51 4.00 + 11 O 8 8.50 1.99 2.51 4.00 + + Parallel integral file used 12 records with 0 large values + + + Task times cpu: 2.2s wall: 2.3s + + + NWChem Input Module + ------------------- + + + case s4: fe(co)5 --- Fully-direct SCF + ------------------------------------- + NWChem SCF Module + ----------------- + + + case s4: fe(co)5 --- Fully-direct SCF + + + + ao basis = "ao basis" + functions = 119 + atoms = 11 + closed shells = 48 + open shells = 0 + charge = 0.00 + wavefunction = RHF + input vectors = atomic + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/scf_feco5.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + fe 3-21g 7 29 5s4p2d + o 3-21g 3 9 3s2p + c 3-21g 3 9 3s2p + + + Symmetry analysis of basis + -------------------------- + + a1' 29 + a1" 0 + a2' 4 + a2" 18 + e' 48 + e" 20 + + + Forming initial guess at 6.0s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -1815.24436401 + + Non-variational initial energy + ------------------------------ + + Total energy = -1818.607108 + 1-e energy = -4094.538473 + 2-e energy = 1477.435746 + HOMO = -0.233831 + LUMO = -0.015291 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 a2" 4 e' 5 e' + 6 a1' 7 a1' 8 a2" 9 e' 10 e' + 11 a1' 12 a2" 13 a1' 14 e' 15 e' + 16 a1' 17 a2" 18 e' 19 e' 20 a1' + 21 a2" 22 e' 23 e' 24 a1' 25 a1' + 26 a2" 27 e' 28 e' 29 a1' 30 a1' + 31 e" 32 e" 33 a2" 34 e' 35 e' + 36 e' 37 e' 38 a2' 39 e" 40 e" + 41 a1' 42 e' 43 e' 44 a2" 45 e" + 46 e" 47 e' 48 e' 49 a1' 50 e" + 51 e" 52 e' 53 e' 54 a2" 55 a2' + 56 e' 57 e' 58 a1' + + + Starting SCF solution at 6.2s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 30 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1816.3884267161 1.87D+00 5.01D-01 6.1 + 2 -1816.6015398306 7.93D-01 2.38D-01 6.4 + 3 -1816.6471669771 5.87D-01 2.10D-01 6.6 + 4 -1816.6610423113 3.06D-01 7.19D-02 7.2 + 5 -1816.6770937903 7.76D-02 3.83D-02 8.1 + 6 -1816.6775036963 4.07D-03 1.46D-03 8.8 + 7 -1816.6775071326 2.04D-05 7.60D-06 10.2 + + + Final RHF results + ------------------ + + Total SCF energy = -1816.677507132625 + One-electron energy = -4092.290740630024 + Two-electron energy = 1477.117615403209 + Nuclear repulsion energy = 798.495618094190 + + Time for solution = 4.4s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 a2" 4 e' 5 e' + 6 a1' 7 a2" 8 a1' 9 e' 10 e' + 11 a2" 12 a1' 13 a1' 14 e' 15 e' + 16 a1' 17 a2" 18 e' 19 e' 20 a1' + 21 a2" 22 a1' 23 e' 24 e' 25 a1' + 26 a2" 27 e' 28 e' 29 a1' 30 a1' + 31 e" 32 e" 33 a2" 34 e' 35 e' + 36 e' 37 e' 38 a2' 39 e" 40 e" + 41 e' 42 e' 43 a1' 44 a2" 45 e" + 46 e" 47 e' 48 e' 49 e" 50 e" + 51 a1' 52 a2" 53 e' 54 e' 55 a2' + 56 e' 57 e' 58 a2" + + Final eigenvalues + ----------------- + + 1 + 1 -259.8147 + 2 -31.8753 + 3 -27.3166 + 4 -27.3115 + 5 -27.3115 + 6 -20.6092 + 7 -20.6087 + 8 -20.5806 + 9 -20.5801 + 10 -20.5801 + 11 -11.3717 + 12 -11.3710 + 13 -11.3538 + 14 -11.3529 + 15 -11.3529 + 16 -4.1718 + 17 -2.7392 + 18 -2.7276 + 19 -2.7276 + 20 -1.5608 + 21 -1.5603 + 22 -1.5360 + 23 -1.5350 + 24 -1.5350 + 25 -0.8706 + 26 -0.8228 + 27 -0.8008 + 28 -0.8008 + 29 -0.7991 + 30 -0.7302 + 31 -0.6834 + 32 -0.6834 + 33 -0.6770 + 34 -0.6765 + 35 -0.6765 + 36 -0.6546 + 37 -0.6546 + 38 -0.6418 + 39 -0.6322 + 40 -0.6322 + 41 -0.6288 + 42 -0.6288 + 43 -0.6193 + 44 -0.6050 + 45 -0.4815 + 46 -0.4815 + 47 -0.3311 + 48 -0.3311 + 49 0.0763 + 50 0.0763 + 51 0.0986 + 52 0.1049 + 53 0.1093 + 54 0.1093 + 55 0.1213 + 56 0.1242 + 57 0.1242 + 58 0.1382 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 25 Occ=2.000000D+00 E=-8.706148D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.302347 2 C ls 44 0.302347 3 C ls + 6 -0.211003 1 Fe ls 62 -0.208837 5 O ls + 53 -0.208837 4 O ls 80 0.206865 7 C ls + 89 0.206865 8 C ls 71 0.206865 6 C ls + + Vector 26 Occ=2.000000D+00 E=-8.227910D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.357607 2 C ls 44 0.357607 3 C ls + 53 0.332295 4 O ls 62 -0.332295 5 O ls + 61 0.244330 5 O lz 52 0.244330 4 O lz + 65 0.216736 5 O lz 56 0.216736 4 O lz + + Vector 27 Occ=2.000000D+00 E=-8.007897D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.348071 6 C ls 98 -0.346229 9 O ls + 80 -0.292866 7 C ls 107 0.291317 10 O ls + 104 -0.208638 10 O lx 108 -0.191290 10 O lx + 96 -0.181828 9 O ly 95 -0.181433 9 O lx + 99 -0.166851 9 O lx 100 -0.165020 9 O ly + + Vector 28 Occ=2.000000D+00 E=-8.007897D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.370045 8 C ls 116 -0.368087 11 O ls + 114 0.263805 11 O ly 118 0.240848 11 O ly + 80 -0.232831 7 C ls 107 0.231599 10 O ls + 104 -0.166121 10 O lx 85 0.163397 8 C ls + 108 -0.150910 10 O lx + + Vector 29 Occ=2.000000D+00 E=-7.991257D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 0.210119 4 O ls 62 0.210119 5 O ls + 61 -0.195828 5 O lz 52 0.195828 4 O lz + 71 0.195230 6 C ls 80 0.195230 7 C ls + 89 0.195230 8 C ls 65 -0.184963 5 O lz + 56 0.184963 4 O lz 98 -0.178899 9 O ls + + Vector 30 Occ=2.000000D+00 E=-7.302356D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 0.202702 3 C lz 34 -0.202702 2 C lz + 61 -0.195104 5 O lz 52 0.195104 4 O lz + 65 -0.179478 5 O lz 56 0.179478 4 O lz + 104 -0.164057 10 O lx 114 -0.164057 11 O ly + 6 -0.152766 1 Fe ls 108 -0.152329 10 O lx + + Vector 31 Occ=2.000000D+00 E=-6.833726D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.266151 1 Fe dyz 22 0.260125 1 Fe dyz + 64 -0.253345 5 O ly 55 0.253345 4 O ly + 60 -0.247901 5 O ly 51 0.247901 4 O ly + 42 -0.169808 3 C ly 33 0.169808 2 C ly + 46 -0.162568 3 C ly 37 0.162568 2 C ly + + Vector 32 Occ=2.000000D+00 E=-6.833726D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.266151 1 Fe dxz 20 0.260125 1 Fe dxz + 63 -0.253345 5 O lx 54 0.253345 4 O lx + 59 -0.247901 5 O lx 50 0.247901 4 O lx + 41 -0.169808 3 C lx 32 0.169808 2 C lx + 45 -0.162568 3 C lx 36 0.162568 2 C lx + + Vector 33 Occ=2.000000D+00 E=-6.769747D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 -0.332188 2 C ls 44 0.332188 3 C ls + 43 0.228306 3 C lz 34 0.228306 2 C lz + 52 -0.174131 4 O lz 61 -0.174131 5 O lz + 9 0.169746 1 Fe lz 47 0.160559 3 C lz + 38 0.160559 2 C lz 56 -0.158358 4 O lz + + Vector 34 Occ=2.000000D+00 E=-6.764663D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.238242 4 O ly 64 0.238242 5 O ly + 51 0.229424 4 O ly 60 0.229424 5 O ly + 89 -0.223879 8 C ls 87 -0.176581 8 C ly + + Vector 35 Occ=2.000000D+00 E=-6.764663D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.238242 4 O lx 63 0.238242 5 O lx + 50 0.229424 4 O lx 59 0.229424 5 O lx + 71 0.205750 6 C ls 80 -0.182021 7 C ls + + Vector 36 Occ=2.000000D+00 E=-6.546476D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 0.313825 11 O lx 113 0.304090 11 O lx + 109 0.261408 10 O ly 105 0.253590 10 O ly + 25 -0.198818 1 Fe dxy 86 0.177996 8 C lx + 19 -0.176634 1 Fe dxy 90 0.169125 8 C lx + + Vector 37 Occ=2.000000D+00 E=-6.546476D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 99 0.244272 9 O lx 95 0.236869 9 O lx + 100 -0.227468 9 O ly 96 -0.219829 9 O ly + 109 -0.197786 10 O ly 105 -0.190867 10 O ly + 69 -0.156522 6 C ly + + Vector 38 Occ=2.000000D+00 E=-6.417544D-01 Symmetry=a2' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 -0.267422 10 O ly 117 0.267422 11 O lx + 113 0.250407 11 O lx 105 -0.250407 10 O ly + 99 -0.195767 9 O lx 100 0.195767 9 O ly + 95 -0.183310 9 O lx 96 0.183310 9 O ly + + Vector 39 Occ=2.000000D+00 E=-6.322427D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 0.308313 11 O lz 115 0.290142 11 O lz + 101 -0.248626 9 O lz 97 -0.233972 9 O lz + 88 0.178032 8 C lz 64 -0.175742 5 O ly + 55 0.175742 4 O ly 92 0.172478 8 C lz + 51 0.162240 4 O ly 60 -0.162240 5 O ly + + Vector 40 Occ=2.000000D+00 E=-6.322427D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 0.321549 10 O lz 106 0.302598 10 O lz + 101 -0.212466 9 O lz 97 -0.199943 9 O lz + 79 0.185675 7 C lz 83 0.179882 7 C lz + 54 0.175742 4 O lx 63 -0.175742 5 O lx + 59 -0.162240 5 O lx 50 0.162240 4 O lx + + Vector 41 Occ=2.000000D+00 E=-6.288249D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 0.403102 6 C ls 80 -0.258998 7 C ls + 25 0.221316 1 Fe dxy 19 0.197565 1 Fe dxy + 69 -0.185351 6 C ly 68 -0.172342 6 C lx + 54 -0.167982 4 O lx 63 -0.167982 5 O lx + 59 -0.152734 5 O lx 50 -0.152734 4 O lx + + Vector 42 Occ=2.000000D+00 E=-6.288249D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 0.382264 8 C ls 80 -0.315929 7 C ls + 87 0.236851 8 C ly 77 -0.200772 7 C lx + 91 0.176064 8 C ly 55 0.167982 4 O ly + 64 0.167982 5 O ly 60 0.152734 5 O ly + 51 0.152734 4 O ly 81 -0.150030 7 C lx + + Vector 43 Occ=2.000000D+00 E=-6.193137D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.347212 2 C ls 44 0.347212 3 C ls + 80 -0.268284 7 C ls 71 -0.268284 6 C ls + 89 -0.268284 8 C ls 34 -0.198417 2 C lz + 43 0.198417 3 C lz 29 0.195139 1 Fe dzz + 87 -0.177195 8 C ly 77 -0.177195 7 C lx + + Vector 44 Occ=2.000000D+00 E=-6.050384D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.284853 2 C ls 44 -0.284853 3 C ls + 119 -0.227715 11 O lz 110 -0.227715 10 O lz + 101 -0.227715 9 O lz 115 -0.210987 11 O lz + 106 -0.210987 10 O lz 97 -0.210987 9 O lz + 34 -0.185392 2 C lz 43 -0.185392 3 C lz + + Vector 45 Occ=2.000000D+00 E=-4.815080D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 0.915322 1 Fe dyz 22 0.892693 1 Fe dyz + 119 0.171271 11 O lz 64 0.171187 5 O ly + 55 -0.171187 4 O ly + + Vector 46 Occ=2.000000D+00 E=-4.815080D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 0.915322 1 Fe dxz 20 0.892693 1 Fe dxz + 54 -0.171187 4 O lx 63 0.171187 5 O lx + 110 0.165118 10 O lz + + Vector 47 Occ=2.000000D+00 E=-3.311261D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 0.786872 1 Fe ly 25 -0.331889 1 Fe dxy + 19 -0.312534 1 Fe dxy 24 -0.309843 1 Fe dxx + 27 0.309843 1 Fe dyy 21 0.291773 1 Fe dyy + 18 -0.291773 1 Fe dxx 11 -0.237983 1 Fe lx + 89 0.211654 8 C ls 109 -0.176044 10 O ly + + Vector 48 Occ=2.000000D+00 E=-3.311261D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 11 0.786872 1 Fe lx 25 -0.619686 1 Fe dxy + 19 -0.583546 1 Fe dxy 12 0.237983 1 Fe ly + 117 -0.217021 11 O lx 71 -0.186674 6 C ls + 80 0.179921 7 C ls 27 -0.165945 1 Fe dyy + 24 0.165945 1 Fe dxx 113 -0.157186 11 O lx + + Vector 49 Occ=0.000000D+00 E= 7.628334D-02 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 0.441657 1 Fe dyz 28 0.421352 1 Fe dyz + 46 0.325888 3 C ly 37 -0.325888 2 C ly + 92 0.293651 8 C lz 64 -0.249897 5 O ly + 55 0.249897 4 O ly 74 -0.247278 6 C lz + 119 -0.240442 11 O lz 101 0.202471 9 O lz + + Vector 50 Occ=0.000000D+00 E= 7.628334D-02 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 0.441657 1 Fe dxz 26 0.421352 1 Fe dxz + 36 -0.325888 2 C lx 45 0.325888 3 C lx + 83 0.312305 7 C lz 110 -0.255716 10 O lz + 54 0.249897 4 O lx 63 -0.249897 5 O lx + 74 -0.196313 6 C lz 32 -0.190689 2 C lx + + Vector 51 Occ=0.000000D+00 E= 9.863503D-02 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 2.202281 1 Fe ls 10 -1.364429 1 Fe ls + 89 -0.224505 8 C ls 71 -0.224505 6 C ls + 80 -0.224505 7 C ls 44 -0.170321 3 C ls + 35 -0.170321 2 C ls + + Vector 52 Occ=0.000000D+00 E= 1.049466D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.309588 1 Fe lz 13 -0.400112 1 Fe lz + 35 -0.341398 2 C ls 44 0.341398 3 C ls + 101 -0.179071 9 O lz 110 -0.179071 10 O lz + 119 -0.179071 11 O lz + + Vector 53 Occ=0.000000D+00 E= 1.093124D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 1.277846 1 Fe lx 11 -0.673500 1 Fe lx + 16 -0.357407 1 Fe ly 80 0.320656 7 C ls + 54 -0.192687 4 O lx 63 -0.192687 5 O lx + 12 0.188374 1 Fe ly 45 0.184530 3 C lx + 36 0.184530 2 C lx 81 -0.173420 7 C lx + + Vector 54 Occ=0.000000D+00 E= 1.093124D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.277846 1 Fe ly 12 -0.673500 1 Fe ly + 15 0.357407 1 Fe lx 71 -0.279449 6 C ls + 89 0.275945 8 C ls 19 0.248443 1 Fe dxy + 25 0.239244 1 Fe dxy 64 -0.192687 5 O ly + 55 -0.192687 4 O ly 11 -0.188374 1 Fe lx + + Vector 55 Occ=0.000000D+00 E= 1.213409D-01 Symmetry=a2' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 0.403846 7 C ly 90 -0.403846 8 C lx + 73 -0.295635 6 C ly 72 0.295635 6 C lx + 117 0.285720 11 O lx 109 -0.285720 10 O ly + 86 -0.260070 8 C lx 78 0.260070 7 C ly + 100 0.209162 9 O ly 99 -0.209162 9 O lx + + Vector 56 Occ=0.000000D+00 E= 1.241828D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.790022 1 Fe ly 46 -0.456028 3 C ly + 37 -0.456028 2 C ly 12 -0.414056 1 Fe ly + 64 0.284692 5 O ly 55 0.284692 4 O ly + 42 -0.283568 3 C ly 33 -0.283568 2 C ly + 60 0.168110 5 O ly 51 0.168110 4 O ly + + Vector 57 Occ=0.000000D+00 E= 1.241828D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 15 0.790022 1 Fe lx 45 -0.456028 3 C lx + 36 -0.456028 2 C lx 11 -0.414056 1 Fe lx + 54 0.284692 4 O lx 63 0.284692 5 O lx + 32 -0.283568 2 C lx 41 -0.283568 3 C lx + 59 0.168110 5 O lx 50 0.168110 4 O lx + + Vector 58 Occ=0.000000D+00 E= 1.381889D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 1.419028 1 Fe lz 17 -1.157073 1 Fe lz + 44 0.491325 3 C ls 35 -0.491325 2 C ls + 47 0.388578 3 C lz 38 0.388578 2 C lz + 74 0.272235 6 C lz 83 0.272235 7 C lz + 92 0.272235 8 C lz 70 0.231567 6 C lz + + Vector 59 Occ=0.000000D+00 E= 1.555098D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 0.456717 1 Fe ly 82 -0.335730 7 C ly + 72 0.299738 6 C lx 89 -0.292711 8 C ls + 73 -0.282970 6 C ly 12 -0.280653 1 Fe ly + 24 -0.278793 1 Fe dxx 27 0.278793 1 Fe dyy + 18 -0.265112 1 Fe dxx 21 0.265112 1 Fe dyy + + Vector 60 Occ=0.000000D+00 E= 1.555098D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 0.557586 1 Fe dxy 19 0.530223 1 Fe dxy + 15 -0.456717 1 Fe lx 90 0.427540 8 C lx + 86 0.280717 8 C lx 11 0.280653 1 Fe lx + 117 -0.274515 11 O lx 71 -0.273172 6 C ls + 82 0.269277 7 C ly 80 0.233819 7 C ls + + Vector 61 Occ=0.000000D+00 E= 2.046551D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 0.470516 6 C lz 92 -0.349709 8 C lz + 37 -0.322322 2 C ly 46 0.322322 3 C ly + 101 -0.319073 9 O lz 70 0.313600 6 C lz + 119 0.237149 11 O lz 88 -0.233082 8 C lz + 42 0.227244 3 C ly 33 -0.227244 2 C ly + + Vector 62 Occ=0.000000D+00 E= 2.046551D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 0.473557 7 C lz 92 -0.341400 8 C lz + 45 -0.322322 3 C lx 36 0.322322 2 C lx + 110 -0.321135 10 O lz 79 0.315627 7 C lz + 119 0.231515 11 O lz 88 -0.227544 8 C lz + 41 -0.227244 3 C lx 32 0.227244 2 C lx + + Vector 63 Occ=0.000000D+00 E= 2.805607D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.523679 1 Fe dzz 35 -0.509029 2 C ls + 44 -0.509029 3 C ls 62 0.493866 5 O ls + 53 0.493866 4 O ls 23 0.472782 1 Fe dzz + 10 -0.427700 1 Fe ls 47 0.426300 3 C lz + 38 -0.426300 2 C lz 71 0.357229 6 C ls + + Vector 64 Occ=0.000000D+00 E= 4.961045D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 13 4.252668 1 Fe lz 38 1.887975 2 C lz + 47 1.887975 3 C lz 17 -1.310400 1 Fe lz + 62 1.054876 5 O ls 53 -1.054876 4 O ls + 35 -0.974384 2 C ls 44 0.974384 3 C ls + 83 -0.408062 7 C lz 92 -0.408062 8 C lz + + Vector 65 Occ=0.000000D+00 E= 5.028709D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 1.389147 1 Fe ls 35 -1.201637 2 C ls + 44 -1.201637 3 C ls 71 -1.074804 6 C ls + 89 -1.074804 8 C ls 80 -1.074804 7 C ls + 53 0.626842 4 O ls 62 0.626842 5 O ls + 14 0.578770 1 Fe ls 98 0.484521 9 O ls + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.00000000 + + moments of inertia (a.u.) + ------------------ + 2255.012792094188 0.000000000000 0.000000000000 + 0.000000000000 2255.012792094188 0.000000000000 + 0.000000000000 0.000000000000 1950.260605202691 + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 Fe 26 25.25 1.99 8.00 7.65 0.94 0.21 3.00 3.45 + 2 C 6 5.71 1.99 1.78 1.94 + 3 C 6 5.71 1.99 1.78 1.94 + 4 O 8 8.47 1.99 2.51 3.98 + 5 O 8 8.47 1.99 2.51 3.98 + 6 C 6 5.63 1.99 1.77 1.87 + 7 C 6 5.63 1.99 1.77 1.87 + 8 C 6 5.63 1.99 1.77 1.87 + 9 O 8 8.50 1.99 2.51 4.00 + 10 O 8 8.50 1.99 2.51 4.00 + 11 O 8 8.50 1.99 2.51 4.00 + + Task times cpu: 4.6s wall: 4.7s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -2777,11 +2784,11 @@ rate(mb/s): 4.84e+01 1.31e+02 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 2492 2492 6.82e+04 2.48e+04 9.87e+04 0 0 0 -bytes total: 2.90e+08 9.77e+07 1.79e+08 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 9.83e+07 0.00e+00 4.26e+07 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 1242040 bytes - +calls: 2739 2739 4.54e+04 1.53e+04 6.34e+04 0 0 5000 +number of processes/call 1.32e+00 1.25e+00 1.02e+00 0.00e+00 0.00e+00 +bytes total: 1.82e+08 4.97e+07 6.73e+07 0.00e+00 0.00e+00 4.00e+04 +bytes remote: 1.06e+08 1.63e+07 4.58e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 404736 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -2792,65 +2799,45 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 18 14 current total bytes 0 0 - maximum total bytes 23089788 14489392 - maximum total K-bytes 23090 14490 - maximum total M-bytes 24 15 + maximum total bytes 12146056 22511960 + maximum total K-bytes 12147 22512 + maximum total M-bytes 13 23 + + + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 3.3.1" (1999), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - Anchell, J.; Apra, E.; Bernholdt, D.; Borowski, P.; Bylaska, E.; - Clark, T.; Clerc, D.; Dachsel, H.; de Jong, W.A.; Deegan, M.; - Dupuis, M.; Dyall, K.; Elwood, D.; Fann, G.; Fruchtl, H.; - Glendenning, E.; Gutowski, M.; Harrison, R.; Hess, A.; - Jaffe, J.; Johnson, B.; Ju, J.; Kendall, R.; Kobayashi, R.; - Kutteh, R.; Lin, Z.; Littlefield, R.; Long, X.; Meng, B.; - Nichols, J.; Nieplocha, J.; Rendall, A.; Rosing, M.;Sandrone, G; - Stave, M.; Straatsma, T.;Taylor, H.; Thomas, G.; van Lenthe, J.; - Windus, T; Wolinski, K.; Wong, A.; Zhang, Z.; "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 3.3.1" (1999), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - REFERENCES - ---------- - - Where appropriate, please cite the following reference(s) - when publishing results obtained with NWChem: - - - 1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison, - R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, - H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha, - "Parallel Computational Chemistry Made Easier: The Development of NWChem," - Int. J. Quantum Chem. Symposium 29, 475-483 (1995). - - - - Total times cpu: 347.4s wall: 432.1s - Creating: host=cagle, user=windus, - file=/scratch/windus/nwchem/bin/SOLARIS/nwchem, port=53359 - - Note: Nonstandard floating-point mode enabled - See the Numerical Computation Guide, ieee_sun(3M) - Note: Nonstandard floating-point mode enabled - See the Numerical Computation Guide, ieee_sun(3M) + Total times cpu: 10.3s wall: 10.6s diff --git a/QA/tests/si2cl6_gc/si2cl6_gc.nw b/QA/tests/si2cl6_gc/si2cl6_gc.nw index 88a125261d..75f1796bba 100644 --- a/QA/tests/si2cl6_gc/si2cl6_gc.nw +++ b/QA/tests/si2cl6_gc/si2cl6_gc.nw @@ -1,3 +1,4 @@ +echo start si2cl6 diff --git a/QA/tests/small_intchk/small_intchk.out b/QA/tests/small_intchk/small_intchk.out index 2000b86f97..bbc697d475 100644 --- a/QA/tests/small_intchk/small_intchk.out +++ b/QA/tests/small_intchk/small_intchk.out @@ -1,201 +1,559 @@ argument 1 = small_intchk.nw + + + +============================== echo of input deck ============================== +echo +# +# June 1997; RAK +# This test case does the energy and gradient of H2CO in a dz+++ like +# basis set. The goal of this test case is that all valid integral and +# integral derivative paths are checked. As integral pathways open up +# new specific test cases should be added to the input/output. +# +# July 1997; RAK +# this is a subset of the full intchk test +# +# What works in NWCHEM +# energy derivatives +# 1e 2e(McDav) 2e(texas) 1e 2e(McDav) 2e(texas) +# sp shells yes no yes no no no +# spherical yes yes yes yes yes yes +# general cont. yes no yes no no yes +# +# not sp shells and general contractions do not work together in texas +# +# test cases this input covers +# +# sp shells spherical general contractions test case basis set name +# no no no nsp_cart_ngc +# no no yes nsp_cart_gc +# no yes no nsp_sph_ngc +# no yes yes nsp_sph_gc +# yes no no sp_cart_ngc +# yes no not with sp sp_cart_gc +# yes yes no sp_sph_ngc +# yes yes not with sp sp_sph_gc +# +# test case basis set name energy gradient (both txs/McDav) tasks +# nsp_cart_ngc yes yes yes 2 grad 1,2 +# nsp_cart_gc yes no no 1 energy 3 +# nsp_sph_ngc yes yes yes 2 grad 4,5 +# nsp_sph_gc yes no no 1 energy 6 +# sp_cart_ngc yes no no 1 energy 7 +# sp_cart_gc no no no +# sp_sph_ngc yes no no 1 energy 8 +# sp_sph_gc no no no +# +# total of 8 tasks +# + +title "test case for integral methods" + +start small_intchk + +memory heap 30 mb stack 60 mb global 20 mb + +basis "nsp_cart_ngc" segment cartesian +C S + 0.1675097360D+02 0.56376 -0.14469 + 0.2888377460D+01 0.69771 -0.31014 + 0.6904575040D+00 -0.27058 0.37936 +C S + 0.1813976910D+00 1.0 +C P + 0.1675097360D+02 0.01728 0.56124 + 0.2888377460D+01 0.12274 0.14810 + 0.6904575040D+00 0.46512 0.02086 +C P + 0.1813976910D+00 1.0 +C D + 0.8000000000D+00 0.60130 -0.59826 + 0.41 -4.46009 2.22179 +C F + 0.1000000000D+01 1.0 +C G + 0.610000000 1.0 +O S + 0.1842936330D+02 0.74080 -0.22131 + 0.4047420810D+01 0.32649 -0.18875 + 0.1093836980D+01 -0.01862 -0.32132 +O S + 0.2906290230D+00 1.0 +O P + 0.1842936330D+02 0.03817 0.40991 + 0.4047420810D+01 0.19664 0.18120 + 0.1093836980D+01 0.44177 0.03455 +O P + 0.2906290230D+00 1.0 +O D + 0.8000000000D+00 0.01199 0.69309 + 0.42 0.17729 0.05585 +O F + 0.1100000000D+01 1.0 +O G + 0.620000000 1.0 +H S + 0.1873113696D+02 0.01273 0.02297 + 0.2825394365D+01 0.09086 -0.00804 + 0.6401216923D+00 0.37128 1.35954 +H S + 0.1612777588D+00 1.0 +H P + 0.6401216923D+00 1.0 +end + +basis "nsp_cart_gc" nosegment cartesian +C S + 0.1675097360D+02 0.56376 -0.14469 + 0.2888377460D+01 0.69771 -0.31014 + 0.6904575040D+00 -0.27058 0.37936 +C S + 0.1813976910D+00 1.0 +C P + 0.1675097360D+02 0.01728 0.56124 + 0.2888377460D+01 0.12274 0.14810 + 0.6904575040D+00 0.46512 0.02086 +C P + 0.1813976910D+00 1.0 +C D + 0.8000000000D+00 0.60130 -0.59826 + 0.41 -4.46009 2.22179 +C F + 0.1000000000D+01 1.0 +C G + 0.610000000 1.0 +O S + 0.1842936330D+02 0.74080 -0.22131 + 0.4047420810D+01 0.32649 -0.18875 + 0.1093836980D+01 -0.01862 -0.32132 +O S + 0.2906290230D+00 1.0 +O P + 0.1842936330D+02 0.03817 0.40991 + 0.4047420810D+01 0.19664 0.18120 + 0.1093836980D+01 0.44177 0.03455 +O P + 0.2906290230D+00 1.0 +O D + 0.8000000000D+00 0.01199 0.69309 + 0.42 0.17729 0.05585 +O F + 0.1100000000D+01 1.0 +O G + 0.620000000 1.0 +H S + 0.1873113696D+02 0.01273 0.02297 + 0.2825394365D+01 0.09086 -0.00804 + 0.6401216923D+00 0.37128 1.35954 +H S + 0.1612777588D+00 1.0 +H P + 0.6401216923D+00 1.0 +end + +basis "nsp_sph_ngc" segment spherical +C S + 0.1675097360D+02 0.56376 -0.14469 + 0.2888377460D+01 0.69771 -0.31014 + 0.6904575040D+00 -0.27058 0.37936 +C S + 0.1813976910D+00 1.0 +C P + 0.1675097360D+02 0.01728 0.56124 + 0.2888377460D+01 0.12274 0.14810 + 0.6904575040D+00 0.46512 0.02086 +C P + 0.1813976910D+00 1.0 +C D + 0.8000000000D+00 0.60130 -0.59826 + 0.41 -4.46009 2.22179 +C F + 0.1000000000D+01 1.0 +C G + 0.610000000 1.0 +O S + 0.1842936330D+02 0.74080 -0.22131 + 0.4047420810D+01 0.32649 -0.18875 + 0.1093836980D+01 -0.01862 -0.32132 +O S + 0.2906290230D+00 1.0 +O P + 0.1842936330D+02 0.03817 0.40991 + 0.4047420810D+01 0.19664 0.18120 + 0.1093836980D+01 0.44177 0.03455 +O P + 0.2906290230D+00 1.0 +O D + 0.8000000000D+00 0.01199 0.69309 + 0.42 0.17729 0.05585 +O F + 0.1100000000D+01 1.0 +O G + 0.620000000 1.0 +H S + 0.1873113696D+02 0.01273 0.02297 + 0.2825394365D+01 0.09086 -0.00804 + 0.6401216923D+00 0.37128 1.35954 +H S + 0.1612777588D+00 1.0 +H P + 0.6401216923D+00 1.0 +end + + +basis "nsp_sph_gc" nosegment spherical +C S + 0.1675097360D+02 0.56376 -0.14469 + 0.2888377460D+01 0.69771 -0.31014 + 0.6904575040D+00 -0.27058 0.37936 +C S + 0.1813976910D+00 1.0 +C P + 0.1675097360D+02 0.01728 0.56124 + 0.2888377460D+01 0.12274 0.14810 + 0.6904575040D+00 0.46512 0.02086 +C P + 0.1813976910D+00 1.0 +C D + 0.8000000000D+00 0.60130 -0.59826 + 0.41 -4.46009 2.22179 +C F + 0.1000000000D+01 1.0 +C G + 0.610000000 1.0 +O S + 0.1842936330D+02 0.74080 -0.22131 + 0.4047420810D+01 0.32649 -0.18875 + 0.1093836980D+01 -0.01862 -0.32132 +O S + 0.2906290230D+00 1.0 +O P + 0.1842936330D+02 0.03817 0.40991 + 0.4047420810D+01 0.19664 0.18120 + 0.1093836980D+01 0.44177 0.03455 +O P + 0.2906290230D+00 1.0 +O D + 0.8000000000D+00 0.01199 0.69309 + 0.42 0.17729 0.05585 +O F + 0.1100000000D+01 1.0 +O G + 0.620000000 1.0 +H S + 0.1873113696D+02 0.01273 0.02297 + 0.2825394365D+01 0.09086 -0.00804 + 0.6401216923D+00 0.37128 1.35954 +H S + 0.1612777588D+00 1.0 +H P + 0.6401216923D+00 1.0 +end + +basis "sp_cart_ngc" nosegment cartesian +C SP + 0.1675097360D+02 0.56376 0.01728 + 0.2888377460D+01 0.69771 0.12274 + 0.6904575040D+00 -0.27058 0.46512 +C SP + 0.1675097360D+02 -0.14469 0.56124 + 0.2888377460D+01 -0.31014 0.14810 + 0.6904575040D+00 0.37936 0.02086 +C SP + 0.1813976910D+00 1.0 1.0 +C D + 0.8000000000D+00 0.60130 + 0.41 -4.46009 +C D + 0.8000000000D+00 -0.59826 + 0.41 2.22179 +C F + 0.1000000000D+01 1.0 +C G + 0.610000000 1.0 +O SP + 0.1842936330D+02 0.74080 0.03817 + 0.4047420810D+01 0.32649 0.19664 + 0.1093836980D+01 -0.01862 0.44177 +O SP + 0.1842936330D+02 -0.22131 0.40991 + 0.4047420810D+01 -0.18875 0.18120 + 0.1093836980D+01 -0.32132 0.03455 +O SP + 0.2906290230D+00 1.0 1.0 +O D + 0.8000000000D+00 0.01199 + 0.42 0.17729 +O D + 0.8000000000D+00 0.69309 + 0.42 0.05585 +O F + 0.1100000000D+01 1.0 +O G + 0.620000000 1.0 +H S + 0.1873113696D+02 0.01273 + 0.2825394365D+01 0.09086 + 0.6401216923D+00 0.37128 +H S + 0.1873113696D+02 0.02297 + 0.2825394365D+01 -0.00804 + 0.6401216923D+00 1.35954 +H S + 0.1612777588D+00 1.0 +H P + 0.6401216923D+00 1.0 +end +basis "sp_sph_ngc" nosegment spherical +C SP + 0.1675097360D+02 0.56376 0.01728 + 0.2888377460D+01 0.69771 0.12274 + 0.6904575040D+00 -0.27058 0.46512 +C SP + 0.1675097360D+02 -0.14469 0.56124 + 0.2888377460D+01 -0.31014 0.14810 + 0.6904575040D+00 0.37936 0.02086 +C SP + 0.1813976910D+00 1.0 1.0 +C D + 0.8000000000D+00 0.60130 + 0.41 -4.46009 +C D + 0.8000000000D+00 -0.59826 + 0.41 2.22179 +C F + 0.1000000000D+01 1.0 +C G + 0.610000000 1.0 +O SP + 0.1842936330D+02 0.74080 0.03817 + 0.4047420810D+01 0.32649 0.19664 + 0.1093836980D+01 -0.01862 0.44177 +O SP + 0.1842936330D+02 -0.22131 0.40991 + 0.4047420810D+01 -0.18875 0.18120 + 0.1093836980D+01 -0.32132 0.03455 +O SP + 0.2906290230D+00 1.0 1.0 +O D + 0.8000000000D+00 0.01199 + 0.42 0.17729 +O D + 0.8000000000D+00 0.69309 + 0.42 0.05585 +O F + 0.1100000000D+01 1.0 +O G + 0.620000000 1.0 +H S + 0.1873113696D+02 0.01273 + 0.2825394365D+01 0.09086 + 0.6401216923D+00 0.37128 +H S + 0.1873113696D+02 0.02297 + 0.2825394365D+01 -0.00804 + 0.6401216923D+00 1.35954 +H S + 0.1612777588D+00 1.0 +H P + 0.6401216923D+00 1.0 +end + +geometry +C 0.00000000 0.00000000 -0.49605616 +O 0.00000000 0.00000000 0.68022911 +H 0.00000000 0.92724885 -1.08515798 +H 0.00000000 -0.92724885 -1.08515798 +end + +task version +#mytask 4 of 10: nsp_sph_ngc with texas +unset int:* +unset scf:* +set "ao basis" "nsp_sph_ngc" +set int:txs:limxmem integer 4000000 +scf;thresh 1.0e-6;vectors input atomic;end +task scf energy + +#mytask 5 of 10: nsp_sph_ngc wihtout texas +unset int:* +unset scf:* +scf;thresh 1.0e-6;vectors input atomic;end +set "int:cando_txs" logical false +task scf energy + +================================================================================ + + - - - Northwest Computational Chemistry Package (NWChem) 3.0 + + + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. - Job information - --------------- + Job information + --------------- - hostname = cagle - program = /files/home/users/d3e129/nwchem/bin/SOLARIS/nwchem - date = Tue Jul 15 15:32:14 1997 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Tue Oct 26 11:07:04 2010 - compiled = Tue Jul 15 14:54:30 PDT 1997 - source = /files/home/users/d3e129/nwchem - input = small_intchk.nw - prefix = small_intchk. - data base = ./small_intchk.db - status = startup - nproc = 1 + compiled = Tue_Oct_26_11:04:45_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev + nwchem branch = Development + input = small_intchk.nw + prefix = small_intchk. + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/small_intchk.db + status = startup + nproc = 4 + time left = -1s - Memory information - ------------------ - heap = 3932161 doubles - stack = 7864321 doubles - global = 2621440 doubles (allocated separately from heap & stack) - total = 14417922 doubles - verify = yes - hardfail = no + Memory information + ------------------ + + heap = 3932161 doubles = 30.0 Mbytes + stack = 7864321 doubles = 60.0 Mbytes + global = 2621440 doubles = 20.0 Mbytes (distinct from heap & stack) + total = 14417922 doubles = 110.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - NWCHEM Input Module + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + + NWChem Input Module ------------------- - - + + test case for integral methods ------------------------------ - + library name resolved from: .nwchemrc + library file name is: + Basis "nsp_cart_ngc" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 16.750974 0.563760 - 1 S 2.888377 0.697710 - 1 S 0.690458 -0.270580 - - 2 S 16.750974 -0.144690 - 2 S 2.888377 -0.310140 - 2 S 0.690458 0.379360 - - 3 S 0.181398 1.000000 - - 4 P 16.750974 0.017280 - 4 P 2.888377 0.122740 - 4 P 0.690458 0.465120 - - 5 P 16.750974 0.561240 - 5 P 2.888377 0.148100 - 5 P 0.690458 0.020860 - - 6 P 0.181398 1.000000 - - 7 D 0.800000 0.601300 - 7 D 0.410000 -4.460090 - - 8 D 0.800000 -0.598260 - 8 D 0.410000 2.221790 - - 9 F 1.000000 1.000000 - - 10 G 0.610000 1.000000 - + 1 S 1.67509736E+01 0.563760 + 1 S 2.88837746E+00 0.697710 + 1 S 6.90457504E-01 -0.270580 + + 2 S 1.67509736E+01 -0.144690 + 2 S 2.88837746E+00 -0.310140 + 2 S 6.90457504E-01 0.379360 + + 3 S 1.81397691E-01 1.000000 + + 4 P 1.67509736E+01 0.017280 + 4 P 2.88837746E+00 0.122740 + 4 P 6.90457504E-01 0.465120 + + 5 P 1.67509736E+01 0.561240 + 5 P 2.88837746E+00 0.148100 + 5 P 6.90457504E-01 0.020860 + + 6 P 1.81397691E-01 1.000000 + + 7 D 8.00000000E-01 0.601300 + 7 D 4.10000000E-01 -4.460090 + + 8 D 8.00000000E-01 -0.598260 + 8 D 4.10000000E-01 2.221790 + + 9 F 1.00000000E+00 1.000000 + + 10 G 6.10000000E-01 1.000000 + O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 18.429363 0.740800 - 1 S 4.047421 0.326490 - 1 S 1.093837 -0.018620 - - 2 S 18.429363 -0.221310 - 2 S 4.047421 -0.188750 - 2 S 1.093837 -0.321320 - - 3 S 0.290629 1.000000 - - 4 P 18.429363 0.038170 - 4 P 4.047421 0.196640 - 4 P 1.093837 0.441770 - - 5 P 18.429363 0.409910 - 5 P 4.047421 0.181200 - 5 P 1.093837 0.034550 - - 6 P 0.290629 1.000000 - - 7 D 0.800000 0.011990 - 7 D 0.420000 0.177290 - - 8 D 0.800000 0.693090 - 8 D 0.420000 0.055850 - - 9 F 1.100000 1.000000 - - 10 G 0.620000 1.000000 - + 1 S 1.84293633E+01 0.740800 + 1 S 4.04742081E+00 0.326490 + 1 S 1.09383698E+00 -0.018620 + + 2 S 1.84293633E+01 -0.221310 + 2 S 4.04742081E+00 -0.188750 + 2 S 1.09383698E+00 -0.321320 + + 3 S 2.90629023E-01 1.000000 + + 4 P 1.84293633E+01 0.038170 + 4 P 4.04742081E+00 0.196640 + 4 P 1.09383698E+00 0.441770 + + 5 P 1.84293633E+01 0.409910 + 5 P 4.04742081E+00 0.181200 + 5 P 1.09383698E+00 0.034550 + + 6 P 2.90629023E-01 1.000000 + + 7 D 8.00000000E-01 0.011990 + 7 D 4.20000000E-01 0.177290 + + 8 D 8.00000000E-01 0.693090 + 8 D 4.20000000E-01 0.055850 + + 9 F 1.10000000E+00 1.000000 + + 10 G 6.20000000E-01 1.000000 + H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 18.731137 0.012730 - 1 S 2.825394 0.090860 - 1 S 0.640122 0.371280 - - 2 S 18.731137 0.022970 - 2 S 2.825394 -0.008040 - 2 S 0.640122 1.359540 - - 3 S 0.161278 1.000000 - - 4 P 0.640122 1.000000 - + 1 S 1.87311370E+01 0.012730 + 1 S 2.82539437E+00 0.090860 + 1 S 6.40121692E-01 0.371280 + + 2 S 1.87311370E+01 0.022970 + 2 S 2.82539437E+00 -0.008040 + 2 S 6.40121692E-01 1.359540 + + 3 S 1.61277759E-01 1.000000 + + 4 P 6.40121692E-01 1.000000 + Summary of "nsp_cart_ngc" -> "" (cartesian) @@ -207,163 +565,169 @@ H user specified 4 6 3s1p + library name resolved from: .nwchemrc + library file name is: + Basis "nsp_cart_gc" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 16.750974 0.563760 -0.144690 - 1 S 2.888377 0.697710 -0.310140 - 1 S 0.690458 -0.270580 0.379360 - - 2 S 0.181398 1.000000 - - 3 P 16.750974 0.017280 0.561240 - 3 P 2.888377 0.122740 0.148100 - 3 P 0.690458 0.465120 0.020860 - - 4 P 0.181398 1.000000 - - 5 D 0.800000 0.601300 -0.598260 - 5 D 0.410000 -4.460090 2.221790 - - 6 F 1.000000 1.000000 - - 7 G 0.610000 1.000000 - + 1 S 1.67509736E+01 0.563760 -0.144690 + 1 S 2.88837746E+00 0.697710 -0.310140 + 1 S 6.90457504E-01 -0.270580 0.379360 + + 2 S 1.81397691E-01 1.000000 + + 3 P 1.67509736E+01 0.017280 0.561240 + 3 P 2.88837746E+00 0.122740 0.148100 + 3 P 6.90457504E-01 0.465120 0.020860 + + 4 P 1.81397691E-01 1.000000 + + 5 D 8.00000000E-01 0.601300 -0.598260 + 5 D 4.10000000E-01 -4.460090 2.221790 + + 6 F 1.00000000E+00 1.000000 + + 7 G 6.10000000E-01 1.000000 + O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 18.429363 0.740800 -0.221310 - 1 S 4.047421 0.326490 -0.188750 - 1 S 1.093837 -0.018620 -0.321320 - - 2 S 0.290629 1.000000 - - 3 P 18.429363 0.038170 0.409910 - 3 P 4.047421 0.196640 0.181200 - 3 P 1.093837 0.441770 0.034550 - - 4 P 0.290629 1.000000 - - 5 D 0.800000 0.011990 0.693090 - 5 D 0.420000 0.177290 0.055850 - - 6 F 1.100000 1.000000 - - 7 G 0.620000 1.000000 - + 1 S 1.84293633E+01 0.740800 -0.221310 + 1 S 4.04742081E+00 0.326490 -0.188750 + 1 S 1.09383698E+00 -0.018620 -0.321320 + + 2 S 2.90629023E-01 1.000000 + + 3 P 1.84293633E+01 0.038170 0.409910 + 3 P 4.04742081E+00 0.196640 0.181200 + 3 P 1.09383698E+00 0.441770 0.034550 + + 4 P 2.90629023E-01 1.000000 + + 5 D 8.00000000E-01 0.011990 0.693090 + 5 D 4.20000000E-01 0.177290 0.055850 + + 6 F 1.10000000E+00 1.000000 + + 7 G 6.20000000E-01 1.000000 + H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 18.731137 0.012730 0.022970 - 1 S 2.825394 0.090860 -0.008040 - 1 S 0.640122 0.371280 1.359540 - - 2 S 0.161278 1.000000 - - 3 P 0.640122 1.000000 - + 1 S 1.87311370E+01 0.012730 0.022970 + 1 S 2.82539437E+00 0.090860 -0.008040 + 1 S 6.40121692E-01 0.371280 1.359540 + + 2 S 1.61277759E-01 1.000000 + + 3 P 6.40121692E-01 1.000000 + Summary of "nsp_cart_gc" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - C user specified 7 49 2s2p1d1f1g - O user specified 7 49 2s2p1d1f1g - H user specified 3 6 2s1p + C user specified 7 49 3s3p2d1f1g + O user specified 7 49 3s3p2d1f1g + H user specified 3 6 3s1p + library name resolved from: .nwchemrc + library file name is: + Basis "nsp_sph_ngc" -> "" (spherical) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 16.750974 0.563760 - 1 S 2.888377 0.697710 - 1 S 0.690458 -0.270580 - - 2 S 16.750974 -0.144690 - 2 S 2.888377 -0.310140 - 2 S 0.690458 0.379360 - - 3 S 0.181398 1.000000 - - 4 P 16.750974 0.017280 - 4 P 2.888377 0.122740 - 4 P 0.690458 0.465120 - - 5 P 16.750974 0.561240 - 5 P 2.888377 0.148100 - 5 P 0.690458 0.020860 - - 6 P 0.181398 1.000000 - - 7 D 0.800000 0.601300 - 7 D 0.410000 -4.460090 - - 8 D 0.800000 -0.598260 - 8 D 0.410000 2.221790 - - 9 F 1.000000 1.000000 - - 10 G 0.610000 1.000000 - + 1 S 1.67509736E+01 0.563760 + 1 S 2.88837746E+00 0.697710 + 1 S 6.90457504E-01 -0.270580 + + 2 S 1.67509736E+01 -0.144690 + 2 S 2.88837746E+00 -0.310140 + 2 S 6.90457504E-01 0.379360 + + 3 S 1.81397691E-01 1.000000 + + 4 P 1.67509736E+01 0.017280 + 4 P 2.88837746E+00 0.122740 + 4 P 6.90457504E-01 0.465120 + + 5 P 1.67509736E+01 0.561240 + 5 P 2.88837746E+00 0.148100 + 5 P 6.90457504E-01 0.020860 + + 6 P 1.81397691E-01 1.000000 + + 7 D 8.00000000E-01 0.601300 + 7 D 4.10000000E-01 -4.460090 + + 8 D 8.00000000E-01 -0.598260 + 8 D 4.10000000E-01 2.221790 + + 9 F 1.00000000E+00 1.000000 + + 10 G 6.10000000E-01 1.000000 + O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 18.429363 0.740800 - 1 S 4.047421 0.326490 - 1 S 1.093837 -0.018620 - - 2 S 18.429363 -0.221310 - 2 S 4.047421 -0.188750 - 2 S 1.093837 -0.321320 - - 3 S 0.290629 1.000000 - - 4 P 18.429363 0.038170 - 4 P 4.047421 0.196640 - 4 P 1.093837 0.441770 - - 5 P 18.429363 0.409910 - 5 P 4.047421 0.181200 - 5 P 1.093837 0.034550 - - 6 P 0.290629 1.000000 - - 7 D 0.800000 0.011990 - 7 D 0.420000 0.177290 - - 8 D 0.800000 0.693090 - 8 D 0.420000 0.055850 - - 9 F 1.100000 1.000000 - - 10 G 0.620000 1.000000 - + 1 S 1.84293633E+01 0.740800 + 1 S 4.04742081E+00 0.326490 + 1 S 1.09383698E+00 -0.018620 + + 2 S 1.84293633E+01 -0.221310 + 2 S 4.04742081E+00 -0.188750 + 2 S 1.09383698E+00 -0.321320 + + 3 S 2.90629023E-01 1.000000 + + 4 P 1.84293633E+01 0.038170 + 4 P 4.04742081E+00 0.196640 + 4 P 1.09383698E+00 0.441770 + + 5 P 1.84293633E+01 0.409910 + 5 P 4.04742081E+00 0.181200 + 5 P 1.09383698E+00 0.034550 + + 6 P 2.90629023E-01 1.000000 + + 7 D 8.00000000E-01 0.011990 + 7 D 4.20000000E-01 0.177290 + + 8 D 8.00000000E-01 0.693090 + 8 D 4.20000000E-01 0.055850 + + 9 F 1.10000000E+00 1.000000 + + 10 G 6.20000000E-01 1.000000 + H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 18.731137 0.012730 - 1 S 2.825394 0.090860 - 1 S 0.640122 0.371280 - - 2 S 18.731137 0.022970 - 2 S 2.825394 -0.008040 - 2 S 0.640122 1.359540 - - 3 S 0.161278 1.000000 - - 4 P 0.640122 1.000000 - + 1 S 1.87311370E+01 0.012730 + 1 S 2.82539437E+00 0.090860 + 1 S 6.40121692E-01 0.371280 + + 2 S 1.87311370E+01 0.022970 + 2 S 2.82539437E+00 -0.008040 + 2 S 6.40121692E-01 1.359540 + + 3 S 1.61277759E-01 1.000000 + + 4 P 6.40121692E-01 1.000000 + Summary of "nsp_sph_ngc" -> "" (spherical) @@ -375,143 +739,149 @@ H user specified 4 6 3s1p + library name resolved from: .nwchemrc + library file name is: + Basis "nsp_sph_gc" -> "" (spherical) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 16.750974 0.563760 -0.144690 - 1 S 2.888377 0.697710 -0.310140 - 1 S 0.690458 -0.270580 0.379360 - - 2 S 0.181398 1.000000 - - 3 P 16.750974 0.017280 0.561240 - 3 P 2.888377 0.122740 0.148100 - 3 P 0.690458 0.465120 0.020860 - - 4 P 0.181398 1.000000 - - 5 D 0.800000 0.601300 -0.598260 - 5 D 0.410000 -4.460090 2.221790 - - 6 F 1.000000 1.000000 - - 7 G 0.610000 1.000000 - + 1 S 1.67509736E+01 0.563760 -0.144690 + 1 S 2.88837746E+00 0.697710 -0.310140 + 1 S 6.90457504E-01 -0.270580 0.379360 + + 2 S 1.81397691E-01 1.000000 + + 3 P 1.67509736E+01 0.017280 0.561240 + 3 P 2.88837746E+00 0.122740 0.148100 + 3 P 6.90457504E-01 0.465120 0.020860 + + 4 P 1.81397691E-01 1.000000 + + 5 D 8.00000000E-01 0.601300 -0.598260 + 5 D 4.10000000E-01 -4.460090 2.221790 + + 6 F 1.00000000E+00 1.000000 + + 7 G 6.10000000E-01 1.000000 + O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 18.429363 0.740800 -0.221310 - 1 S 4.047421 0.326490 -0.188750 - 1 S 1.093837 -0.018620 -0.321320 - - 2 S 0.290629 1.000000 - - 3 P 18.429363 0.038170 0.409910 - 3 P 4.047421 0.196640 0.181200 - 3 P 1.093837 0.441770 0.034550 - - 4 P 0.290629 1.000000 - - 5 D 0.800000 0.011990 0.693090 - 5 D 0.420000 0.177290 0.055850 - - 6 F 1.100000 1.000000 - - 7 G 0.620000 1.000000 - + 1 S 1.84293633E+01 0.740800 -0.221310 + 1 S 4.04742081E+00 0.326490 -0.188750 + 1 S 1.09383698E+00 -0.018620 -0.321320 + + 2 S 2.90629023E-01 1.000000 + + 3 P 1.84293633E+01 0.038170 0.409910 + 3 P 4.04742081E+00 0.196640 0.181200 + 3 P 1.09383698E+00 0.441770 0.034550 + + 4 P 2.90629023E-01 1.000000 + + 5 D 8.00000000E-01 0.011990 0.693090 + 5 D 4.20000000E-01 0.177290 0.055850 + + 6 F 1.10000000E+00 1.000000 + + 7 G 6.20000000E-01 1.000000 + H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 18.731137 0.012730 0.022970 - 1 S 2.825394 0.090860 -0.008040 - 1 S 0.640122 0.371280 1.359540 - - 2 S 0.161278 1.000000 - - 3 P 0.640122 1.000000 - + 1 S 1.87311370E+01 0.012730 0.022970 + 1 S 2.82539437E+00 0.090860 -0.008040 + 1 S 6.40121692E-01 0.371280 1.359540 + + 2 S 1.61277759E-01 1.000000 + + 3 P 6.40121692E-01 1.000000 + Summary of "nsp_sph_gc" -> "" (spherical) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- - C user specified 7 38 2s2p1d1f1g - O user specified 7 38 2s2p1d1f1g - H user specified 3 6 2s1p + C user specified 7 38 3s3p2d1f1g + O user specified 7 38 3s3p2d1f1g + H user specified 3 6 3s1p + library name resolved from: .nwchemrc + library file name is: + Basis "sp_cart_ngc" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 SP 16.750974 0.563760 0.017280 - 1 SP 2.888377 0.697710 0.122740 - 1 SP 0.690458 -0.270580 0.465120 - - 2 SP 16.750974 -0.144690 0.561240 - 2 SP 2.888377 -0.310140 0.148100 - 2 SP 0.690458 0.379360 0.020860 - - 3 SP 0.181398 1.000000 1.000000 - - 4 D 0.800000 0.601300 - 4 D 0.410000 -4.460090 - - 5 D 0.800000 -0.598260 - 5 D 0.410000 2.221790 - - 6 F 1.000000 1.000000 - - 7 G 0.610000 1.000000 - + 1 SP 1.67509736E+01 0.563760 0.017280 + 1 SP 2.88837746E+00 0.697710 0.122740 + 1 SP 6.90457504E-01 -0.270580 0.465120 + + 2 SP 1.67509736E+01 -0.144690 0.561240 + 2 SP 2.88837746E+00 -0.310140 0.148100 + 2 SP 6.90457504E-01 0.379360 0.020860 + + 3 SP 1.81397691E-01 1.000000 1.000000 + + 4 D 8.00000000E-01 0.601300 + 4 D 4.10000000E-01 -4.460090 + + 5 D 8.00000000E-01 -0.598260 + 5 D 4.10000000E-01 2.221790 + + 6 F 1.00000000E+00 1.000000 + + 7 G 6.10000000E-01 1.000000 + O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 SP 18.429363 0.740800 0.038170 - 1 SP 4.047421 0.326490 0.196640 - 1 SP 1.093837 -0.018620 0.441770 - - 2 SP 18.429363 -0.221310 0.409910 - 2 SP 4.047421 -0.188750 0.181200 - 2 SP 1.093837 -0.321320 0.034550 - - 3 SP 0.290629 1.000000 1.000000 - - 4 D 0.800000 0.011990 - 4 D 0.420000 0.177290 - - 5 D 0.800000 0.693090 - 5 D 0.420000 0.055850 - - 6 F 1.100000 1.000000 - - 7 G 0.620000 1.000000 - + 1 SP 1.84293633E+01 0.740800 0.038170 + 1 SP 4.04742081E+00 0.326490 0.196640 + 1 SP 1.09383698E+00 -0.018620 0.441770 + + 2 SP 1.84293633E+01 -0.221310 0.409910 + 2 SP 4.04742081E+00 -0.188750 0.181200 + 2 SP 1.09383698E+00 -0.321320 0.034550 + + 3 SP 2.90629023E-01 1.000000 1.000000 + + 4 D 8.00000000E-01 0.011990 + 4 D 4.20000000E-01 0.177290 + + 5 D 8.00000000E-01 0.693090 + 5 D 4.20000000E-01 0.055850 + + 6 F 1.10000000E+00 1.000000 + + 7 G 6.20000000E-01 1.000000 + H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 18.731137 0.012730 - 1 S 2.825394 0.090860 - 1 S 0.640122 0.371280 - - 2 S 18.731137 0.022970 - 2 S 2.825394 -0.008040 - 2 S 0.640122 1.359540 - - 3 S 0.161278 1.000000 - - 4 P 0.640122 1.000000 - + 1 S 1.87311370E+01 0.012730 + 1 S 2.82539437E+00 0.090860 + 1 S 6.40121692E-01 0.371280 + + 2 S 1.87311370E+01 0.022970 + 2 S 2.82539437E+00 -0.008040 + 2 S 6.40121692E-01 1.359540 + + 3 S 1.61277759E-01 1.000000 + + 4 P 6.40121692E-01 1.000000 + Summary of "sp_cart_ngc" -> "" (cartesian) @@ -523,72 +893,75 @@ H user specified 4 6 3s1p + library name resolved from: .nwchemrc + library file name is: + Basis "sp_sph_ngc" -> "" (spherical) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 SP 16.750974 0.563760 0.017280 - 1 SP 2.888377 0.697710 0.122740 - 1 SP 0.690458 -0.270580 0.465120 - - 2 SP 16.750974 -0.144690 0.561240 - 2 SP 2.888377 -0.310140 0.148100 - 2 SP 0.690458 0.379360 0.020860 - - 3 SP 0.181398 1.000000 1.000000 - - 4 D 0.800000 0.601300 - 4 D 0.410000 -4.460090 - - 5 D 0.800000 -0.598260 - 5 D 0.410000 2.221790 - - 6 F 1.000000 1.000000 - - 7 G 0.610000 1.000000 - + 1 SP 1.67509736E+01 0.563760 0.017280 + 1 SP 2.88837746E+00 0.697710 0.122740 + 1 SP 6.90457504E-01 -0.270580 0.465120 + + 2 SP 1.67509736E+01 -0.144690 0.561240 + 2 SP 2.88837746E+00 -0.310140 0.148100 + 2 SP 6.90457504E-01 0.379360 0.020860 + + 3 SP 1.81397691E-01 1.000000 1.000000 + + 4 D 8.00000000E-01 0.601300 + 4 D 4.10000000E-01 -4.460090 + + 5 D 8.00000000E-01 -0.598260 + 5 D 4.10000000E-01 2.221790 + + 6 F 1.00000000E+00 1.000000 + + 7 G 6.10000000E-01 1.000000 + O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 SP 18.429363 0.740800 0.038170 - 1 SP 4.047421 0.326490 0.196640 - 1 SP 1.093837 -0.018620 0.441770 - - 2 SP 18.429363 -0.221310 0.409910 - 2 SP 4.047421 -0.188750 0.181200 - 2 SP 1.093837 -0.321320 0.034550 - - 3 SP 0.290629 1.000000 1.000000 - - 4 D 0.800000 0.011990 - 4 D 0.420000 0.177290 - - 5 D 0.800000 0.693090 - 5 D 0.420000 0.055850 - - 6 F 1.100000 1.000000 - - 7 G 0.620000 1.000000 - + 1 SP 1.84293633E+01 0.740800 0.038170 + 1 SP 4.04742081E+00 0.326490 0.196640 + 1 SP 1.09383698E+00 -0.018620 0.441770 + + 2 SP 1.84293633E+01 -0.221310 0.409910 + 2 SP 4.04742081E+00 -0.188750 0.181200 + 2 SP 1.09383698E+00 -0.321320 0.034550 + + 3 SP 2.90629023E-01 1.000000 1.000000 + + 4 D 8.00000000E-01 0.011990 + 4 D 4.20000000E-01 0.177290 + + 5 D 8.00000000E-01 0.693090 + 5 D 4.20000000E-01 0.055850 + + 6 F 1.10000000E+00 1.000000 + + 7 G 6.20000000E-01 1.000000 + H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 18.731137 0.012730 - 1 S 2.825394 0.090860 - 1 S 0.640122 0.371280 - - 2 S 18.731137 0.022970 - 2 S 2.825394 -0.008040 - 2 S 0.640122 1.359540 - - 3 S 0.161278 1.000000 - - 4 P 0.640122 1.000000 - + 1 S 1.87311370E+01 0.012730 + 1 S 2.82539437E+00 0.090860 + 1 S 6.40121692E-01 0.371280 + + 2 S 1.87311370E+01 0.022970 + 2 S 2.82539437E+00 -0.008040 + 2 S 6.40121692E-01 1.359540 + + 3 S 1.61277759E-01 1.000000 + + 4 P 6.40121692E-01 1.000000 + Summary of "sp_sph_ngc" -> "" (spherical) @@ -604,27 +977,33 @@ Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + C2V symmetry detected + + ------ + auto-z + ------ + Looking for out-of-plane bends + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 0.00000000 0.00000000 -0.51450491 2 O 8.0000 0.00000000 0.00000000 0.66178036 3 H 1.0000 0.00000000 0.92724885 -1.10360673 4 H 1.0000 0.00000000 -0.92724885 -1.10360673 - + Atomic Mass ----------- - + C 12.000000 O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 31.9055692073 @@ -633,22 +1012,23138 @@ X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - - util_version: stubbed out. Use 'make version' - in the util directory to build version info - - - NWCHEM Input Module + + Symmetry information + -------------------- + + Group name C2v + Group number 16 + Group order 4 + No. of unique centers 3 + + Symmetry unique atoms + + 1 2 3 + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 1.17629 + 2 Stretch 1 3 1.09856 + 3 Stretch 1 4 1.09856 + 4 Bend 2 1 3 122.42870 + 5 Bend 2 1 4 122.42870 + 6 Bend 3 1 4 115.14259 + 7 Torsion 2 1 3 4 180.00000 + 8 Torsion 2 1 4 3 180.00000 + 9 Torsion 3 1 2 4 180.00000 + 10 Torsion 2 4 1 3 180.00000 + 11 Torsion 3 2 1 4 180.00000 + 12 Torsion 2 3 1 4 180.00000 + + + XYZ format geometry + ------------------- + 4 + geometry + C 0.00000000 0.00000000 -0.51450491 + O 0.00000000 0.00000000 0.66178036 + H 0.00000000 0.92724885 -1.10360673 + H 0.00000000 -0.92724885 -1.10360673 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 O | 1 C | 2.22286 | 1.17629 + 3 H | 1 C | 2.07598 | 1.09856 + 4 H | 1 C | 2.07598 | 1.09856 + ------------------------------------------------------------------------------ + number of included internuclear distances: 3 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 O | 1 C | 3 H | 122.43 + 2 O | 1 C | 4 H | 122.43 + 3 H | 1 C | 4 H | 115.14 + ------------------------------------------------------------------------------ + number of included internuclear angles: 3 + ============================================================================== + + + + + Software version information + ---------------------------- + + module nwchem.F + ---------------- + nwchem.F,v 1.163 2009-03-09 22:03:48 d3p307 + + module config + -------------- + depend.c,v 1.6 2003-10-21 00:39:03 edo + makefile.h,v 1.579 2009-02-22 20:58:48 jhammond + da_rec_size.f,v 1.3 1995-07-17 01:03:33 gg502 + NTmakefile.h,v 1.12 2004-08-31 16:45:21 edo + nwchem_config_win32.h,v 1.24 2004-11-03 00:45:55 edo + TokenList.h,v 1.1 2000-07-27 15:54:43 bjohnson + NTmakelib.h,v 1.8 2000-11-25 15:34:51 bjohnson + makelib.h,v 1.51 2007-10-24 16:33:24 d3p852 + + module tools + ------------- + shared.files.c,v 1.14 2002-11-09 06:05:40 sohirata + stat.c,v 1.20.10.3 2007-08-30 18:19:44 manoj + ffflush.F,v 1.2 2002-10-07 16:51:51 d3h325 + disk.arrays.c,v 1.79.2.2 2007-03-24 01:19:28 manoj + env.c,v 1.1 1997-12-07 11:14:18 d3e129 + DistArrayDescrFactoryPort.h,v 1.1 2003-08-01 00:41:5 + DADFAxisInfo.h,v 1.1 2003-08-01 00:41:53 manoj + DADFDescriptor.h,v 1.1 2003-08-01 00:41:53 manoj + DistArrayDescriptor.h,v 1.1 2003-08-01 00:41:53 mano + DADFRegionInfo.h,v 1.1 2003-08-01 00:41:53 manoj + DADFTemplate.h,v 1.1 2003-08-01 00:41:53 manoj + DistArrayTemplate.h,v 1.1 2003-08-01 00:41:54 manoj + DistArrayTemplFactoryPort.h,v 1.1 2003-08-01 00:41:5 + test.F,v 1.64.2.11 2007-04-06 22:37:35 d3g293 + mir_perf1.F,v 1.1 2003-02-26 15:33:38 d3g293 + ghosts.F,v 1.1.2.1 2007-05-07 19:02:02 d3g293 + testmatmult.F,v 1.6 2005-11-23 10:25:18 manoj + ffflush.F,v 1.2 2002-10-07 16:50:05 d3h325 + pgtest.F,v 1.9 2005-11-23 10:25:18 manoj + merge.F,v 1.4 2000-05-25 01:09:19 d3h325 + testeig.F,v 1.10 2004-11-13 02:49:18 edo + pg2testmatmult.F,v 1.3.6.1 2007-04-25 21:49:59 manoj + perform.F,v 1.9 2000-05-25 01:09:20 d3h325 + mulmatpatch.F,v 1.6 2005-11-23 10:25:18 manoj + mir_perf2.F,v 1.1 2003-02-26 15:33:38 d3g293 + pg2test.F,v 1.6 2004-12-01 22:39:46 manoj + perfmod.F,v 1.4 2000-05-25 01:09:20 d3h325 + jacobi.F,v 1.9 2003-06-24 19:01:59 d3h325 + testspd.F,v 1.8 2004-11-12 22:19:10 edo + pgtestmatmult.F,v 1.2.6.1 2007-04-25 21:49:59 manoj + ndim.F,v 1.7 2005-11-23 10:25:18 manoj + perf.F,v 1.8 2005-01-12 02:07:10 manoj + testsolve.F,v 1.11 2006/03/20 20:02:29 manoj + scf.F,v 1.18 2007/03/23 19:24:36 d3g293 + timer.F,v 1.1 2005-03-08 23:58:03 d3g293 + ft-scf.F,v 1.1 2005-07-07 17:41:07 vinod + integ.F,v 1.1 2005-03-08 23:58:03 d3g293 + output.F,v 1.1 2005/03/08 23:58:03 d3g293 + adjust.c,v 1.10 2003-06-22 07:19:31 d3h325 + onesided.c,v 1.80.2.18 2007/12/18 22:22:27 d3g293 + base.h,v 1.40.2.4 2007/12/18 18:41:27 d3g293 + ga_dgemm.F,v 1.29 2000/11/04 01:46:31 d3h325 + ga_vampir.c,v 1.11.2.1 2006-12-22 13:05:21 manoj + DP.c,v 1.14 2003-02-18 00:24:32 manoj + matmul.c,v 1.60.4.1 2006-12-22 13:05:22 manoj + base.c,v 1.149.2.19 2007/12/18 18:42:20 d3g293 + global.util.c,v 1.48.6.6 2007-05-18 08:19:23 manoj + ga_vampir.fh,v 1.4 2004-08-17 07:50:03 manoj + ghosts.c,v 1.47.4.2 2007-05-02 16:23:39 d3g293 + decomp.c,v 1.9.6.2 2007-07-04 00:50:06 manoj + ga_profile.c,v 1.5 2005-07-21 08:13:26 manoj + rsg.f,v 1.7 2004-07-29 08:37:12 manoj + rsg.f,v 1.7 2004-07-29 08:37:12 manoj + datatypes.c,v 1.9.10.1 2006-12-14 13:24:47 manoj + matmul.h,v 1.15.4.1 2006-12-22 13:05:22 manoj + ga_vampir.h,v 1.8.2.2 2007-09-25 22:39:44 d3g293 + collect.c,v 1.23.2.5 2007-08-03 19:52:28 manoj + ga_diag.F,v 1.26 2004-10-19 22:39:20 edo + ga.h,v 1.60.2.8 2007-10-10 21:11:04 manoj + ga_lock.c,v 1.6 2002-01-18 19:52:12 vinod + scalapack.F,v 1.11 2006/10/13 16:15:17 d3g293 + matrix.c,v 1.7.8.11 2007/12/18 18:49:36 d3g293 + ga_profile.h,v 1.3 2005-07-21 08:14:30 manoj + nxtval.shm.c,v 1.9 2005-02-21 21:51:40 manoj + signals.c,v 1.3 2000-11-14 20:43:56 d3h325 + dscal.f,v 1.2 1995-02-02 23:24:08 d3g681 + daxpy.f,v 1.2 1995-02-02 23:24:05 d3g681 + blkdat240lin.f,v 1.2 1995-02-02 23:23:48 d3g681 + timer.f,v 1.2 1995-02-02 23:24:33 d3g681 + cscf.h,v 1.3 1995-02-02 23:23:54 d3g681 + grid.c,v 1.2 1995-02-02 23:24:11 d3g681 + cscf15.h,v 1.2 1995-02-02 23:23:56 d3g681 + cscf60lin.h,v 1.2 1995-02-02 23:24:04 d3g681 + scfblas.f,v 1.2 1995-02-02 23:24:29 d3g681 + output.f,v 1.2 1995-02-02 23:24:22 d3g681 + blkdat15.f,v 1.2 1995-02-02 23:23:47 d3g681 + blkdat60.f,v 1.2 1995-02-02 23:23:50 d3g681 + scf.f,v 1.3 1997-03-04 06:17:21 d3e129 + md.f,v 1.2 1995-02-02 23:24:18 d3g681 + diagon.f,v 1.2 1995-02-02 23:24:07 d3g681 + mxv_daxpy1.f,v 1.2 1995-02-02 23:24:19 d3g681 + random.c,v 1.2 1995-02-02 23:24:25 d3g681 + blkdat30.f,v 1.2 1995-02-02 23:23:49 d3g681 + blkdat120lin.f,v 1.2 1995-02-02 23:23:46 d3g681 + prtri.f,v 1.2 1995-02-02 23:24:24 d3g681 + cscf30.h,v 1.2 1995-02-02 23:23:59 d3g681 + mxv_fortran.f,v 1.2 1995-02-02 23:24:21 d3g681 + getmem.c,v 1.2 1995-02-02 23:24:10 d3g681 + mxv_dgemv.f,v 1.2 1995-02-02 23:24:20 d3g681 + cscf120lin.h,v 1.2 1995-02-02 23:23:55 d3g681 + cscf60.h,v 1.2 1995-02-02 23:24:02 d3g681 + ddot.f,v 1.2 1995-02-02 23:24:06 d3g681 + integ.f,v 1.2 1995-02-02 23:24:14 d3g681 + mc.f,v 1.2 1995-02-02 23:24:16 d3g681 + cscf240lin.h,v 1.2 1995-02-02 23:23:57 d3g681 + blkdat60lin.f,v 1.2 1995-02-02 23:23:52 d3g681 + jacobi.f,v 1.2 1995-02-02 23:24:15 d3g681 + ieeetrap.c,v 1.2 1995-02-02 23:24:12 d3g681 + maf.F,v 1.14 2003-07-10 19:19:28 d3h325 + string-util.c,v 1.2 1995-02-02 23:18:32 d3g681 + table.c,v 1.6 2000-10-13 23:18:18 d3h325 + maf2c.fh,v 1.6 2002-09-14 05:40:30 d3g001 + testc.c,v 1.5 1999-05-27 16:31:16 d3h325 + testf.F,v 1.6 1997-02-26 20:39:23 d3h325 + test-inquire.c,v 1.1 2002-09-14 05:40:30 d3g001 + test-coalesce.c,v 1.4 2002-09-14 05:40:30 d3g001 + fence.c,v 1.25.4.6 2007-08-30 19:17:02 manoj + armci_profile.h,v 1.5 2005-11-30 10:20:53 vinod + memlock.c,v 1.24.2.3 2007-08-29 17:32:32 manoj + armci_profile.c,v 1.8 2005-11-30 10:20:53 vinod + gpc.c,v 1.7.4.4 2007-06-13 00:44:01 vinod + semaphores.c,v 1.12 2005-03-10 19:11:23 vinodtippara + buffers.c,v 1.29.6.9 2007-07-02 05:16:50 d3p687 + armci.c,v 1.114.2.17 2007-08-30 22:58:18 manoj + acc.c,v 1.13 2006-09-13 23:43:36 andriy + mutex.c,v 1.24.10.1 2006-12-21 23:50:48 manoj + threads.c,v 1.1.2.5 2007-08-28 21:29:46 manoj + pack.c,v 1.36.10.1 2006-12-14 13:24:37 manoj + armcip.h,v 1.82.2.9 2007-08-29 17:32:31 manoj + shmalloc.c,v 1.10 2002-06-20 23:34:17 vinod + timer.c,v 1.3 2004-04-09 22:03:51 manoj + clusterinfo.c,v 1.36.2.3 2007-06-13 00:46:13 vinod + utils.h,v 1.1.2.3 2007-07-02 05:35:31 d3p687 + signaltrap.c,v 1.28 2005-05-13 19:06:40 vinod + aggregate.c,v 1.6 2003-10-22 22:12:14 d3h325 + memory.c,v 1.56.2.3 2007-04-25 23:49:55 d3p687 + message.c,v 1.58.6.4 2007-04-24 10:08:26 vinod + locks.h,v 1.28.2.4 2006-12-21 23:50:48 manoj + rmw.c,v 1.24.2.5 2007-08-29 17:32:47 manoj + vector.c,v 1.32.6.4 2007-08-29 17:32:32 manoj + bufalloc.c,v 1.2 2001-06-07 23:23:23 d3h325 + shmlimit.c,v 1.13 2000-10-11 21:37:01 d3h325 + groups.c,v 1.4.6.2 2007-08-15 08:37:16 manoj + kr_malloc.c,v 1.24 2006-09-12 23:21:21 andriy + shmem.c,v 1.87.2.2 2007-09-10 23:31:32 manoj + locks.c,v 1.15.6.1 2006-12-14 13:24:36 manoj + rtinfo.c,v 1.1 2003-03-20 00:57:27 d3h325 + request.c,v 1.74.2.11 2007-10-18 06:09:37 d3h325 + copy.h,v 1.86.2.6 2007-08-29 17:32:32 manoj + memlock.h,v 1.18 2004-09-21 17:26:23 manoj + shmtest.c,v 1.6 2003-10-22 22:12:21 d3h325 + ipctest.c,v 1.2 1999-07-28 00:47:55 d3h325 + test2.c,v 1.1.4.1 2007-05-29 19:36:23 manoj + perf_nb.c,v 1.3 2004-03-29 19:14:51 vinod + test_mt.c,v 1.1.2.1 2007-07-02 05:34:13 d3p687 + perf_aggr.c,v 1.7 2004-07-21 00:23:06 manoj + test_groups.c,v 1.3 2004-11-22 20:29:53 manoj + test.c,v 1.43.6.6 2007-08-30 22:59:27 manoj + gpctest.c,v 1.2.4.1 2007-06-13 00:44:01 vinod + testnotify.c,v 1.4 2003-08-21 22:51:12 d3h325 + perf.c,v 1.21 2006-09-12 23:21:21 andriy + shmtest.c,v 1.6 2003-10-22 22:12:21 d3h325 + ipctest.c,v 1.2 1999-07-28 00:47:55 d3h325 + test2.c,v 1.1.4.1 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2004-06-28 17:38:11 manoj + test.c,v 1.43.6.6 2007-08-30 22:59:27 manoj + groups.c,v 1.4.6.2 2007-08-15 08:37:16 manoj + kr_malloc.c,v 1.24 2006-09-12 23:21:21 andriy + gpctest.c,v 1.2.4.1 2007-06-13 00:44:01 vinod + testnotify.c,v 1.4 2003-08-21 22:51:12 d3h325 + shmem.c,v 1.87.2.2 2007-09-10 23:31:32 manoj + locks.c,v 1.15.6.1 2006-12-14 13:24:36 manoj + request.c,v 1.74.2.11 2007-10-18 06:09:37 d3h325 + pgs.c,v 1.17.2.1 2007-05-04 22:04:32 manoj + copy.h,v 1.86.2.6 2007-08-29 17:32:32 manoj + dataserv.c,v 1.30.8.5 2007-07-02 05:18:13 d3p687 + perf.c,v 1.21 2006-09-12 23:21:21 andriy + memlock.h,v 1.18 2004-09-21 17:26:23 manoj + armci-vapi.h,v 1.21.2.1 2007-03-06 19:50:24 vinod + dlacpy.f,v 1.1.1.1 1999-05-28 00:46:53 d3h325 + makefile.h,v 1.144.2.24 2007-10-19 00:43:08 manoj + cg.c,v 1.1.2.2 2007-07-05 15:29:56 vinod + perf_nb.c,v 1.3 2004-03-29 19:14:51 vinod + perf_aggr.c,v 1.7 2004-07-21 00:23:06 manoj + perf.c,v 1.21 2006-09-12 23:21:21 andriy + testnotify.c,v 1.1.2.1 2007-06-20 17:42:09 vinod + simple.c,v 1.1.2.1 2007-06-20 17:41:40 vinod + simple.c,v 1.1.2.1 2007-06-20 17:42:20 vinod + gpctest.c,v 1.1.2.1 2007-06-20 17:41:57 vinod + multidma.c,v 1.1.2.1 2007-06-20 17:41:46 vinod + comdegree.c,v 1.1.2.1 2007-06-20 17:41:49 vinod + computation_impact.c,v 1.1.2.1 2007-06-20 17:42:13 v + typesf2c.h,v 1.1.12.2 2006-12-22 13:05:36 manoj + clustercheck.c,v 1.5 2001-11-30 00:40:34 d3h325 + test.c,v 1.9 2003-11-06 07:02:52 edo + + module include + --------------- + context.h,v 1.4 1999-11-13 03:00:36 bjohnson + bas.fh,v 1.28 2002-02-01 00:50:49 windus + crohf.fh,v 1.3 2004-07-21 16:35:24 bert + ecp_nwc.fh,v 1.4 1999-07-29 01:03:34 d3e129 + rel_nwc.fh,v 1.2 1999-12-30 22:00:32 mg201 + pstat_consts.fh,v 1.1 1994-07-14 21:33:29 gg502 + hnd_tol.fh,v 1.2 1999-01-22 19:01:18 windus + paw_comp_charge_matrix.fh,v 1.3 2003-01-30 20:50:39 + basP.fh,v 1.14 1999-12-30 21:58:17 mg201 + paw_proj.fh,v 1.5 2003-01-28 02:03:40 marat + cint2efile.fh,v 1.16 1999-09-01 21:48:07 d3g681 + paw_ovlp.fh,v 1.7 2003-03-11 00:55:29 marat + cfockmul.fh,v 1.4 2000-07-14 23:47:57 bert + hdbm.h,v 1.2 1997-10-31 23:51:45 d3e129 + frac_occ.fh,v 1.1 2004-03-04 15:12:21 bylaska + checksum.h,v 1.2 1997-10-31 20:45:41 d3e129 + paw_pot_comp_data.fh,v 1.1 2003-02-15 00:24:29 marat + paw_gaunt.fh,v 1.2 2006-02-11 02:50:47 bylaska + bgj.fh,v 1.5 2000-09-20 14:10:34 bjohnson + paw_matrix_kin_data.fh,v 1.1 2003-02-11 00:48:17 mar + paw_utils.fh,v 1.2 2003-01-24 20:28:02 marat + paw_energy_ion_atom.fh,v 1.1 2003-02-11 21:11:30 mar + int_tim.fh,v 1.4 1994-09-25 08:03:56 d3e129 + geomP.fh,v 1.32 2009-01-12 19:20:07 bert + cuhf.fh,v 1.3 2004-12-03 22:39:55 bert + paw_ma.fh,v 1.1 2003-01-24 20:28:55 marat + paw_double_factorial.fh,v 1.1 2003-02-19 23:41:16 ma + paw_energy_hartree_atom.fh,v 1.1 2003-02-20 01:00:11 + hess_info.fh,v 1.13 2008-05-13 21:29:35 niri + paw_comp_charge_data.fh,v 1.7 2006-01-12 00:54:01 by + bas_exndcf_dec.fh,v 1.2 1996-01-23 08:34:09 d3e129 + pstat.fh,v 1.1 1994-07-14 21:33:26 gg502 + util_sgroup.fh,v 1.18 2007-08-16 19:30:31 d3p852 + cscf.fh,v 1.13 2002-04-08 19:52:06 edo + constants.fh,v 1.1 2000-04-04 18:08:17 d3j191 + stupid_mpi4.fh,v 1.4 2008-11-17 17:25:42 bylaska + int_nbf.fh,v 1.2 1999-07-14 00:28:40 d3e129 + bitops_funcs.fh,v 1.12 2005-05-26 00:23:57 edo + cscfps.fh,v 1.13 1997-04-25 00:00:46 d3g681 + hnd_pointers.fh,v 1.3 2006-11-16 18:22:19 jochen + paw_energy_vloc_atom.fh,v 1.1 2003-02-11 20:46:11 ma + paw_xc.fh,v 1.1 2003-02-21 21:09:38 marat + spcartP.fh,v 1.4 1997-11-07 01:46:08 d3e129 + stdio.fh,v 1.9 2004-12-01 01:59:04 edo + rel_consts.fh,v 1.3 1999-07-29 01:05:02 d3e129 + printlevels.fh,v 1.4 1995-02-02 18:09:48 d3g681 + numerical_constants.fh,v 1.4 1995-12-15 21:51:29 d3g + dftps.fh,v 1.4 2006-04-14 22:39:41 edo + integrate.fh,v 1.4 2005-01-30 07:16:18 bylaska + bas_exndcf_sfn.fh,v 1.2 1996-01-23 08:34:10 d3e129 + paw_force_data.fh,v 1.4 2003-03-17 23:13:18 marat + msgids.fh,v 1.153 2008-04-23 16:54:37 marat + geom.fh,v 1.46 2008-03-13 17:00:54 marat + itri.fh,v 1.4 1995-02-02 18:09:40 d3g681 + paw_gamma_function.fh,v 1.1 2003-02-19 23:41:16 mara + sym.fh,v 1.6 1997-03-23 23:07:16 d3g681 + paw_mult_data.fh,v 1.5 2003-02-27 02:19:25 bylaska + cosmo.fh,v 1.3 2004-07-23 21:22:35 bert + basdeclsP.fh,v 1.8 1999-12-30 21:58:17 mg201 + md_common.fh,v 1.88 2008-07-03 18:05:48 d3j191 + hnd_wleg.fh,v 1.1 2004-12-03 22:36:11 bert + bas_staticP.fh,v 1.10 1999-07-14 00:28:50 d3e129 + bas_ibs_sfn.fh,v 1.3 1999-07-08 19:10:50 d3e129 + bas_exndcf.fh,v 1.2 1996-01-23 08:34:07 d3e129 + util.fh,v 1.14 2008-02-12 17:56:24 marat + bq_params.fh,v 1.2 2008-04-22 21:59:58 niri + bitops.fh,v 1.2 1997-10-31 20:45:29 d3e129 + prop.fh,v 1.3 2004-12-08 23:57:39 bert + cint2esave.fh,v 1.3 2000-08-01 18:04:30 d3g681 + bas_ibs_dec.fh,v 1.3 1999-07-08 19:10:50 d3e129 + bgj_common.fh,v 1.1 1998-09-14 23:10:47 d3e129 + paw_energy_kin_atom.fh,v 1.1 2003-02-11 00:48:17 mar + paw_geom.fh,v 1.3 2003-02-21 02:32:38 bylaska + rtdb.cray.h,v 1.5 2004-01-19 19:08:36 edo + sh_order.fh,v 1.4 2004-12-03 22:36:52 bert + paw_ovlp_data.fh,v 1.11 2006-02-11 02:50:48 bylaska + context.fh,v 1.2 1995-02-02 23:21:58 d3g681 + moints_stats.fh,v 1.5 1997-08-08 07:15:35 rg240 + bitops_decls.fh,v 1.11 2005-05-26 00:23:57 edo + screened_op.fh,v 1.1 2001-08-19 21:11:18 bjohnson + candoP.fh,v 1.7 1998-10-20 23:44:23 windus + paw_hypergeom.fh,v 1.1 2003-02-19 23:41:16 marat + paw_energy_core_atom.fh,v 1.2 2003-02-21 18:38:45 ma + paw_matrix_comp_pot.fh,v 1.1 2003-02-14 19:55:07 mar + rtdb.fh,v 1.8 2008-05-06 19:32:42 marat + hnd_whermt.fh,v 1.3 2004-12-03 22:36:11 bert + atomdata.fh,v 1.1 2004-12-03 21:50:19 bert + dft_fdist.fh,v 1.1 2006-05-19 01:04:46 edo + rtdb.h,v 1.7 2004-08-13 11:23:27 edo + nwc_const.fh,v 1.9 2007-01-17 01:30:43 bert + geobasmapP.fh,v 1.4 1998-04-29 07:29:54 d3e129 + paw_spher_func.fh,v 1.2 2006-02-11 02:50:48 bylaska + cfock.fh,v 1.17 1996-09-19 01:09:15 d3g681 + schwarz.fh,v 1.3 1995-11-02 21:27:41 gg502 + apiP.fh,v 1.23 2000-05-23 21:59:09 d3g681 + bas_ibs.fh,v 1.3 1999-07-08 19:10:50 d3e129 + hnd_rys.fh,v 1.3 2004-07-21 16:24:36 bert + + module basis + ------------- + bas_input.F,v 1.67 2008-01-18 22:01:14 bert + bas.fh,v 1.28 2002-02-01 00:50:49 windus + testbasis.F,v 1.22 2003-10-17 22:54:18 carlfahl + basP.fh,v 1.14 1999-12-30 21:58:17 mg201 + bas_checksum.F,v 1.3 1999-07-14 00:28:50 d3e129 + ecpso_sfnP.fh,v 1.3 1999-07-27 18:25:33 windus + bas_contrib.F,v 1.3 2003-10-17 22:54:17 carlfahl + basis.F,v 1.125 2004-04-29 03:33:55 edo + bas_exndcf_dec.fh,v 1.2 1996-01-23 08:34:09 d3e129 + bas_exndcf_sfn.fh,v 1.2 1996-01-23 08:34:10 d3e129 + basdeclsP.fh,v 1.8 1999-12-30 21:58:17 mg201 + bas_blasP.F,v 1.12 2003-10-17 22:54:17 carlfahl + bas_staticP.fh,v 1.10 1999-07-14 00:28:50 d3e129 + bas_starP.fh,v 1.1 2001-12-05 21:26:29 bert + bas_ibs_sfn.fh,v 1.3 1999-07-08 19:10:50 d3e129 + bas_exndcf.fh,v 1.2 1996-01-23 08:34:07 d3e129 + newbasis.F,v 1.2 1995-02-02 23:09:33 d3g681 + bas_blas.F,v 1.4 2004-03-15 20:28:16 edo + libcheck.F,v 1.5 2001-12-14 19:20:35 bert + bas_ibs_dec.fh,v 1.3 1999-07-08 19:10:50 d3e129 + basisP.F,v 1.24 2003-10-17 22:54:18 carlfahl + baslibraryP.fh,v 1.3 1998-02-12 22:27:35 d3e129 + compare.F,v 1.3 2002-01-02 21:54:04 bert + ecpso_decP.fh,v 1.3 1999-07-27 18:25:32 windus + geobasmapP.fh,v 1.4 1998-04-29 07:29:54 d3e129 + bas_vec_info.F,v 1.7 2003-10-17 22:54:17 carlfahl + bas_ibs.fh,v 1.3 1999-07-08 19:10:50 d3e129 + + module geom + ------------ + geom_numcore.F,v 1.7 2003-02-20 17:22:00 edo + geom_3d.F,v 1.10 2004-11-29 15:58:51 bylaska + geomP.fh,v 1.32 2009-01-12 19:20:07 bert + geom_print_ecce.F,v 1.6 2003-10-17 22:55:06 carlfahl + geom_2d.F,v 1.5 1999-07-14 00:28:57 d3e129 + geom_1d.F,v 1.7 2003-10-27 23:24:04 marat + geom_input.F,v 1.191 2009-03-09 21:47:38 d3p307 + geom.fh,v 1.46 2008-03-13 17:00:54 marat + geom_hnd.F,v 1.48 2009-01-12 19:20:08 bert + geom_getsym.F,v 1.2 2006-06-06 01:30:37 edo + geom.F,v 1.149 2008-08-03 00:27:45 jhammond + geom_checksum.F,v 1.3 1999-07-14 00:28:58 d3e129 + geom_input2.F,v 1.8 1999-07-28 00:41:33 d3e129 + geomhnd.fh,v 1.2 1999-07-28 00:41:33 d3e129 + geom_fragment.fh,v 1.1 2004-02-01 22:03:50 sohirata + geom_fragment.F,v 1.5 2005-12-20 18:59:53 edo + geom_fragment.F,v 1.5 2005-12-20 18:59:53 edo + geom_fragment.F,v 1.5 2005-12-20 18:59:53 edo + geom_fragment.F,v 1.5 2005-12-20 18:59:53 edo + + module inp + ----------- + test.F,v 1.3 1995-04-17 21:32:52 gg502 + inp_irange.F,v 1.5 1997-11-04 10:02:28 d3e129 + inpP.fh,v 1.8 1999-07-08 19:10:55 d3e129 + c_inp.c,v 1.7 2003-08-13 16:45:43 edo + hnd_rdfree.F,v 1.5 2003-10-17 22:55:17 carlfahl + test_ilist.F,v 1.1 1995-04-17 23:39:14 gg502 + inp.F,v 1.50 2008-10-23 20:19:43 d3p307 + inp_ilist.F,v 1.4 2004-01-14 00:25:07 marat + + module input + ------------- + get_inp_file.F,v 1.17 2007-12-05 01:31:40 d3p307 + input_parse.F,v 1.88 2009/02/03 22:49:53 niri + input_mem.F,v 1.5 2000-04-13 17:32:05 hvd + input_set.F,v 1.16 2003-10-17 22:55:18 carlfahl + memory_input.F,v 1.9 2003-10-17 22:55:18 carlfahl + input_title.F,v 1.9 2004-08-25 01:08:47 marat + speech_input.F,v 1.3 2003-10-17 22:55:18 carlfahl + memory_def.F,v 1.29 2008-06-20 20:22:35 d3p307 + + module pstat + ------------- + pstat_free.F,v 1.7 2005-08-19 19:17:39 edo + pstat_consts.fh,v 1.1 1994-07-14 21:33:29 gg502 + pstat.fh,v 1.1 1994-07-14 21:33:26 gg502 + pstat_pr_han.F,v 1.2 2004-12-01 02:15:26 edo + pstat_alloc.F,v 1.2 1996-10-22 08:31:14 d3g681 + pstatP.fh,v 1.3 2004-10-15 01:59:42 edo + pstat_init.F,v 1.3 1995-02-02 23:20:56 d3g681 + pstat_off.F,v 1.11 2004-10-15 01:59:42 edo + pstat_on.F,v 1.11 2004-10-15 01:59:42 edo + pstat_pr_all.F,v 1.8 2004-12-16 23:02:14 edo + pstat_term.F,v 1.1 1995-12-13 01:36:36 d3g681 + pstat_pr_det.F,v 1.4 2004-12-01 02:15:26 edo + + module rtdb + ------------ + context.h,v 1.4 1999-11-13 03:00:36 bjohnson + test.F,v 1.6 2004-08-13 11:23:27 edo + davetest.F,v 1.5 2003-10-17 22:58:15 carlfahl + cntx.F,v 1.3 1995-02-02 23:21:56 d3g681 + rtdb_f2c.c,v 1.26 2008-05-19 17:16:38 marat + rtdb_seq.c,v 1.26 2008-08-19 00:12:17 d3p307 + mpool.h,v 1.1 1995-03-31 01:55:32 d3g681 + memmove.c,v 1.1 1995-03-31 01:55:27 d3g681 + ipsc_lseek.c,v 1.1 1995-03-31 01:55:23 d3g681 + hash.c,v 1.1 1995-03-31 01:55:03 d3g681 + hash.h,v 1.1 1995-03-31 01:55:06 d3g681 + compat.h,v 1.1 1995-03-31 01:54:50 d3g681 + page.h,v 1.1 1995-03-31 01:55:34 d3g681 + hash_buf.c,v 1.1 1995-03-31 01:55:12 d3g681 + hash_log2.c,v 1.1 1995-03-31 01:55:16 d3g681 + db.c,v 1.1 1995-03-31 01:54:52 d3g681 + realloc.c,v 1.1 1995-03-31 01:55:36 d3g681 + mkstemp.c,v 1.1 1995-03-31 01:55:30 d3g681 + db.h,v 1.1 1995-03-31 01:54:54 d3g681 + extern.h,v 1.1 1995-03-31 01:54:59 d3g681 + hsearch.c,v 1.1 1995-03-31 01:55:21 d3g681 + search.h,v 1.1 1995-03-31 01:55:43 d3g681 + hash_page.c,v 1.1 1995-03-31 01:55:18 d3g681 + hash_bigkey.c,v 1.1 1995-03-31 01:55:09 d3g681 + rjhtest.c,v 1.1 1995-03-31 01:55:40 d3g681 + cdefs.h,v 1.1 1995-03-31 01:54:48 d3g681 + rjhmisc.h,v 1.1 1995-03-31 01:55:38 d3g681 + hash_func.c,v 1.1 1995-03-31 01:55:14 d3g681 + misc.h,v 1.2 1995-02-02 23:22:03 d3g681 + context.c,v 1.5 1995-02-02 23:21:57 d3g681 + rtdb.c,v 1.24 2008-05-19 17:16:38 marat + rtdbtest.c,v 1.6 2004-08-12 15:26:24 edo + context_f2c.c,v 1.9 2003-08-13 17:11:35 edo + hdbm.c,v 1.8 2004-02-11 02:27:36 edo + hdbm.h,v 1.2 1997-10-31 23:51:45 d3e129 + primes.c,v 1.2 1997-10-31 23:51:45 d3e129 + test.c,v 1.3 1997-10-31 23:51:46 d3e129 + words.c,v 1.2 1997-10-31 23:51:46 d3e129 + interact.c,v 1.4 1995-02-02 23:22:02 d3g681 + testgr.F,v 1.1 2004-10-27 22:58:50 edo + rtdb.cray.h,v 1.5 2004-01-19 19:08:36 edo + context.fh,v 1.2 1995-02-02 23:21:58 d3g681 + rtdb.fh,v 1.8 2008-05-06 19:32:42 marat + rtdb.h,v 1.7 2004-08-13 11:23:27 edo + + module task + ------------ + task_input.F,v 1.57 2009/02/04 06:23:53 niri + task.F,v 1.96 2009/03/05 18:10:29 d3p975 + task_save_state.F,v 1.10 2003-10-17 22:58:26 carlfah + task_num_grad.F,v 1.40 2008-03-03 20:09:05 niri + task_hessian.F,v 1.26 2008-09-29 20:28:16 edo + task_dntmc.F,v 1.1 2006-03-10 01:24:48 windus + task_freq.F,v 1.18 2003-10-17 22:58:26 carlfahl + task_optimize.F,v 1.31 2009/02/03 22:50:20 niri + task_optimize.F,v 1.31 2009/02/03 22:50:20 niri + task_optimize.F,v 1.31 2009/02/03 22:50:20 niri + task_thermo.F,v 1.5 2003-10-17 22:58:26 carlfahl + task_et.F,v 1.14 2004-12-18 00:56:10 bert + task_energy.F,v 1.53 2009-02-04 01:17:17 niri + task_dynamics.F,v 1.11 2008-07-18 00:34:29 jhammond + task_gradient.F,v 1.61 2009-02-04 01:17:18 niri + task_gradient.F,v 1.61 2009-02-04 01:17:18 niri + task_vscf.F,v 1.5 2006-02-14 00:14:49 bert + task_rfcf.F 2009/05/20 bojana + + module symmetry + ---------------- + sym_op_cname.F,v 1.5 2000-11-05 19:23:14 d3g681 + deter3.F,v 1.1 1995-10-10 06:17:35 d3g681 + sym_g_sym.F,v 1.5 2003-10-17 22:58:25 carlfahl + sym_g_sym.F,v 1.5 2003-10-17 22:58:25 carlfahl + sym_g_sym.F,v 1.5 2003-10-17 22:58:25 carlfahl + sym_num_ops.F,v 1.2 1999-07-14 00:29:11 d3e129 + sym_get_cart.F,v 1.2 1999-07-14 00:29:11 d3e129 + sym_irrepname.F,v 1.2 2003-10-27 23:18:59 marat + sym_map.F,v 1.9 2003-10-17 22:58:25 carlfahl + gensym.f,v 1.9 2000-10-23 23:37:50 windus + wrcell.F,v 1.1 2003-10-17 22:37:08 carlfahl + spgen.F,v 1.5 2003-10-17 22:58:24 carlfahl + cross_prod.F,v 1.1 1995-12-13 01:28:02 d3g681 + sym_pr_ctab.F,v 1.2 2003-10-17 22:58:25 carlfahl + sym_tr_bs_op.F,v 1.1 1995-12-13 01:28:46 d3g681 + sym_mo_adapt.F,v 1.17 2003-10-17 22:58:25 carlfahl + sym_sh_pair.F,v 1.6 2003-10-17 22:58:25 carlfahl + sym_sh_pair.F,v 1.6 2003-10-17 22:58:25 carlfahl + sym_inv_op.F,v 1.5 2003-10-17 22:58:25 carlfahl + sym_grp_name.F,v 1.3 2003-10-17 22:58:25 carlfahl + sym_ops_get.F,v 1.5 1999-07-14 00:29:11 d3e129 + sym_op_type.F,v 1.5 2003-10-17 22:58:25 carlfahl + sym.fh,v 1.6 1997-03-23 23:07:16 d3g681 + sym_char_tab.F,v 1.7 2003-10-17 22:58:24 carlfahl + sym_op_clsfy.F,v 1.4 2003-10-17 22:58:25 carlfahl + sym_apply_op.F,v 1.8 1999-07-14 00:29:10 d3e129 + sym_bs_irrep.F,v 1.4 2003-10-17 22:58:24 carlfahl + sym_nwc.F,v 1.21 2006-06-06 01:30:41 edo + dctr.f,v 1.2 1999-07-27 21:06:57 d3e129 + sym_cent_map.F,v 1.3 2003-10-17 22:58:24 carlfahl + sym_geom_prj.F,v 1.5 2003-10-17 22:58:25 carlfahl + sym_pr_ops.F,v 1.2 2003-10-17 22:58:25 carlfahl + dosymops.F,v 1.7 2003-10-17 22:58:24 carlfahl + sym_pr_all.F,v 1.3 1999-07-14 00:29:12 d3e129 + sym_abelian.F,v 1.9 2008-09-26 12:07:36 jhammond + sym_put_geom.F,v 1.7 2003-10-17 22:58:25 carlfahl + ludcmp.F,v 1.1 2003-10-17 22:38:35 carlfahl + sym_op_mtab.F,v 1.1 1995-12-13 01:28:33 d3g681 + sym_bas_op.F,v 1.8 2003-10-17 22:58:24 carlfahl + sym_sym.F,v 1.9 2004-09-07 06:11:52 windus + opprint.f,v 1.4 1995-12-15 12:13:04 d3g681 + mprint.f,v 1.3 1995-12-15 12:13:03 d3g681 + sym_mo_ap_op.F,v 1.3 2003-10-17 22:58:25 carlfahl + graveyard.F,v 1.1 1995-10-10 06:17:36 d3g681 + sym_vec_sym.F,v 1.6 2003-10-28 19:51:26 edo + sym_ap_cart.F,v 1.2 1999-07-14 00:29:10 d3e129 + + module util + ------------ + ga_it_orth.F,v 1.7 2003-10-17 22:58:34 carlfahl + line_search.F,v 1.13 2003-10-17 22:58:35 carlfahl + ga_iter_diag.F,v 1.11 2003-10-17 22:58:34 carlfahl + util_allocga.F,v 1.1 2006-09-28 17:42:34 edo + util_test.F,v 1.1 2003-03-08 01:58:14 sohirata + sgi_flush6.c,v 1.2 1999-07-27 21:00:19 d3e129 + util_rtdb_speak.F,v 1.2 1997-10-31 20:45:38 d3e129 + ibm_cputime.c,v 1.3 1995-07-10 22:47:37 d3e129 + nxtask.F,v 1.2 2004-10-21 01:36:52 edo + util_getarg.F,v 1.10 2005-05-26 00:23:57 edo + ga_matpow.F,v 1.12 2005-10-27 00:15:15 edo + nw_inp_from_file.F,v 1.13 2007-08-21 17:20:07 d3p852 + gather.f,v 1.2 1997-10-31 20:45:32 d3e129 + mk_fit_xf.F,v 1.7 2003-10-17 22:58:35 carlfahl + print_center.F,v 1.3 1995-02-02 18:09:46 d3g681 + util_io.F,v 1.3 2008-04-14 22:04:21 marat + stpr_sjacobi.F,v 1.3 2007-02-24 17:33:43 edo + util_patch_test.F,v 1.1 2003-03-08 01:58:13 sohirata + util_nwchemrc.F,v 1.6 2000-10-17 23:12:15 edo + icopy.f,v 1.3 1997-10-31 20:45:33 d3e129 + bgj.fh,v 1.5 2000-09-20 14:10:34 bjohnson + input_echo.F,v 1.1 1996-07-26 16:43:39 d3g681 + util_wallsec.F,v 1.7 2004-02-10 17:34:18 edo + util_cpusec.F,v 1.29 2008-10-23 20:19:08 d3p307 + speechclient.c,v 1.2 1997-10-31 20:45:35 d3e129 + ftest.F,v 1.2 1997-10-31 20:45:42 d3e129 + md5.c,v 1.2 1997-10-31 20:45:42 d3e129 + checksum.h,v 1.2 1997-10-31 20:45:41 d3e129 + mdglobal.h,v 1.2 1997-10-31 20:45:44 d3e129 + mddriver.c,v 1.2 1997-10-31 20:45:43 d3e129 + md5.h,v 1.2 1997-10-31 20:45:43 d3e129 + md5wrap.c,v 1.7 2003-08-13 18:06:11 edo + scatter.f,v 1.2 1997-10-31 20:45:34 d3e129 + util_gnxtval.c,v 1.1 2004-03-27 01:33:27 edo + linux_cpu.c,v 1.4 1999-11-30 21:37:04 edo + bgj.F,v 1.9 2003-10-17 22:58:34 carlfahl + linux_random.c,v 1.1 1997-05-03 18:45:31 d3e129 + ffflush.F,v 1.4 2005-05-26 00:23:57 edo + ga_orthog.F,v 1.14 2007-10-15 23:32:44 bert + util_md.F,v 1.47 2007-04-26 23:24:40 d3j191 + util_cflush.c,v 1.1 2004-10-06 05:16:45 edo + atoi.F,v 1.1 1997-03-24 02:00:35 gg502 + util_job.F,v 1.5 1999-06-10 16:52:59 d3g681 + util_jacobi.F,v 1.5 2003-10-17 22:58:35 carlfahl + util_jacobi.F,v 1.5 2003-10-17 22:58:35 carlfahl + output.f,v 1.9 2000-10-23 23:37:51 windus + output.f,v 1.9 2000-10-23 23:37:51 windus + output.f,v 1.9 2000-10-23 23:37:51 windus + dfill.f,v 1.3 1995-02-02 18:09:20 d3g681 + linux_gnu_trap.c,v 1.1 1999-07-01 09:30:39 d3e129 + util_sgroup.fh,v 1.18 2007-08-16 19:30:31 d3p852 + util_legal.F,v 1.54 2009-03-09 22:30:58 niri + error.F,v 1.9 2000-04-10 12:05:34 hvd + bitops_funcs.fh,v 1.12 2005-05-26 00:23:57 edo + util_speak.c,v 1.10 2003-08-13 18:06:11 edo + ga_it_lsolve.F,v 1.16 2008-11-06 20:01:42 jhammond + ga_ran_fill.F,v 1.4 2002-01-30 01:10:38 windus + ga_mat2col.F,v 1.5 2003-10-17 22:58:34 carlfahl + int_2c_ga.F,v 1.5 2003-10-17 22:58:35 carlfahl + stdio.fh,v 1.9 2004-12-01 01:59:04 edo + sread.F,v 1.2 2006-01-10 01:06:29 edo + seq_output.F,v 1.3 2003-10-17 22:58:35 carlfahl + seq_output.F,v 1.3 2003-10-17 22:58:35 carlfahl + seq_output.F,v 1.3 2003-10-17 22:58:35 carlfahl + util_pack.F,v 1.17 2003-10-17 22:58:35 carlfahl + printlevels.fh,v 1.4 1995-02-02 18:09:48 d3g681 + util_getenv.F,v 1.7 2004-01-19 18:19:11 edo + dec_fpe.f,v 1.2 1997-10-31 20:45:31 d3e129 + numerical_constants.fh,v 1.4 1995-12-15 21:51:29 d3g + ecce_print.h,v 1.4 2002-09-24 16:45:50 windus + ifill.f,v 1.4 1995-02-02 18:09:39 d3g681 + msgids.fh,v 1.153 2008-04-23 16:54:37 marat + util_wall_remain.c,v 1.16 2008-07-22 18:07:22 bert + dabssum.F,v 1.1 1995-04-11 19:00:10 rg240 + ga_get_diag.F,v 1.6 2003-10-17 22:58:34 carlfahl + ga_list.F,v 1.5 2004-01-31 22:44:56 d3j191 + mabyte_fill.F,v 1.1 1997-04-29 18:04:54 d3e129 + util_ndim_test.F,v 1.2 2003-03-08 02:09:16 sohirata + itri.fh,v 1.4 1995-02-02 18:09:40 d3g681 + util_test_lu.F,v 1.1 2003-03-08 01:58:14 sohirata + ga_mix.F,v 1.5 2003-10-17 22:58:34 carlfahl + ceccemoprint.fh,v 1.2 1999-07-27 21:00:18 d3e129 + nxtval_ga.F,v 1.4 2003-10-17 22:58:35 carlfahl + udp.c,v 1.2 1997-10-31 20:45:36 d3e129 + idamin.f,v 1.1 1998-04-26 18:59:35 bernhold + ga_extra.F,v 1.2 2003-10-27 23:21:00 marat + ga_orth_vec.F,v 1.1 1995-12-13 01:37:32 d3g681 + util.fh,v 1.14 2008-02-12 17:56:24 marat + util_sleep.c,v 1.5 2003-08-13 20:22:23 edo + linux_shift.F,v 1.4 2005-05-26 00:23:57 edo + get_density.F,v 1.2 2003-10-17 22:58:35 carlfahl + ecce_print.c,v 1.18 2003-08-13 18:06:11 edo + movecs_ecce.F,v 1.2 2003-10-17 22:58:35 carlfahl + util_file_copy.c,v 1.12 2003-08-13 18:06:11 edo + corr_mk_ref.F,v 1.15 2009-02-06 14:37:45 jhammond + bitops.fh,v 1.2 1997-10-31 20:45:29 d3e129 + ma_print.F,v 1.1 2003-01-30 19:34:17 edo + banner.f,v 1.3 1995-02-02 18:09:16 d3g681 + util_pname.F,v 1.7 2008-05-13 16:19:09 jhammond + util_pname.F,v 1.7 2008-05-13 16:19:09 jhammond + speechserver.c,v 1.2 1997-10-31 20:45:35 d3e129 + util_system.c,v 1.13 2006-10-27 17:53:15 edo + cfileprefix.fh,v 1.4 2002-08-30 00:57:53 edo + two_ind_trn.F,v 1.3 2003-10-17 22:58:35 carlfahl + util_perf_test.F,v 1.3 2005-05-26 00:23:57 edo + util_date.c,v 1.8 2003-08-13 18:06:11 edo + macx_trapfpe.c,v 1.2 2006-08-28 22:36:18 edo + bgj_common.fh,v 1.1 1998-09-14 23:10:47 d3e129 + ga_normf.F,v 1.1 1998-02-02 15:57:40 bernhold + util_file_name.F,v 1.40 2008-05-20 17:46:34 marat + ga_it_proj.F,v 1.3 2003-10-17 22:58:34 carlfahl + dsum.f,v 1.2 2003-03-20 19:53:05 edo + ga_complex_diag.F,v 1.6 1999-07-27 21:00:18 d3e129 + ga_asymmetr.c,v 1.3 2004-12-08 23:49:10 bert + dgefa.f,v 1.1 2003-03-20 20:45:30 edo + util_mirror.F,v 1.5 2006-04-04 23:26:47 d3p307 + util_rtdb_state.F,v 1.2 2003-10-17 22:58:35 carlfahl + freeze_input.F,v 1.5 2003-10-25 16:23:19 edo + ga_screen.F,v 1.7 2000-11-03 00:43:28 edo + win32_cpu.c,v 1.2 2001-06-28 00:16:13 edo + testecce.F,v 1.2 1997-10-31 20:45:36 d3e129 + swrite.F,v 1.1 2003-10-17 21:58:52 carlfahl + util_file_unlink.c,v 1.6 2003-08-13 18:06:11 edo + util_print.F,v 1.16 2003-10-17 22:58:35 carlfahl + bitops_decls.fh,v 1.11 2005-05-26 00:23:57 edo + ga_it2.F,v 1.15 2008-08-18 03:08:45 jhammond + moeig_read.F,v 1.2 1999-08-06 21:35:36 d3g681 + dgewr.F,v 1.3 2003-10-17 22:58:34 carlfahl + cproject.fh,v 1.4 1995-02-02 18:09:18 d3g681 + fortchar.c,v 1.9 2003-08-13 18:06:11 edo + util_flush.F,v 1.22 2005-05-27 01:51:05 edo + util_ma.F,v 1.2 2008-08-03 00:24:59 jhammond + testsolve.F,v 1.13 2003-10-17 22:58:35 carlfahl + util_md_sockets.c,v 1.12 2006-12-01 18:59:33 edo + ksr_cputime.c,v 1.1 1995-07-10 17:02:12 d3e129 + linux_setfpucw.c,v 1.12 2005-10-11 23:53:46 edo + nwc_const.fh,v 1.9 2007-01-17 01:30:43 bert + smd_data.fh,v 1.1 2008/10/01 22:32:29 marat + util_md_c.c,v 1.2 2007-08-17 22:36:35 d3p852 + ga_local_mdot.F,v 1.12 2008-11-06 21:37:36 jhammond + util_dra_test.F,v 1.4 2007-10-30 22:04:25 bylaska + ga_maxelt.F,v 1.9 2000-11-03 00:43:27 edo + util_ch_brd.F,v 1.5 2005-07-21 01:59:35 edo + printcommon.fh,v 1.6 1997-04-23 01:29:34 d3g681 + ga_lkain_2cpl3.F,v 1.4 2007-10-31 18:58:18 bert + indint.F,v 1.1 1997-03-24 02:00:36 gg502 + util_host.c,v 1.6 2003-08-13 18:06:11 edo + util_random.F,v 1.21 2003-10-17 22:58:35 carlfahl + ga_trace_dg.F,v 1.3 2003-10-17 22:58:34 carlfahl + util_sgroup.F,v 1.48 2009/04/13 22:13:17 d3p852 + util_test_eig.F,v 1.1 2003-03-08 01:58:14 sohirata + ga_pcg_min.F,v 1.4 2006-07-14 19:26:00 edo + util_ga_test.F,v 1.2 2007-10-30 18:15:34 d3p307 + util_transpose.F,v 1.1 2003-10-17 21:57:16 carlfahl + errquit.F,v 1.21 2008-02-12 17:56:24 marat + errquit.F,v 1.21 2008-02-12 17:56:24 marat + dabsmax.F,v 1.4 1997-06-03 21:45:37 d3e129 + ieeetrap.c,v 1.7 2000-01-06 20:13:00 d3g681 + + module peigs + ------------- + teslamch.f,v 1.3 1999-07-28 00:39:15 d3e129 + xerbla.f,v 1.2 1999-07-28 00:39:16 d3e129 + xerbla.f,v 1.2 1999-07-28 00:39:16 d3e129 + p_copy_matrix.c,v 1.2 1999-07-28 00:39:12 d3e129 + wilk3.c,v 1.2 1999-07-28 00:39:15 d3e129 + wilk2.c,v 1.5 1999-11-04 22:43:39 d3g270 + geneig_la.c,v 1.2 1999-07-28 00:39:11 d3e129 + tsterr.c,v 1.2 1999-07-28 00:39:15 d3e129 + tri_test.c,v 1.6 1999-11-04 22:43:38 d3g270 + slamch.f,v 1.2 1999-07-28 00:39:15 d3e129 + geneig2.c,v 1.6 1999-07-28 00:39:11 d3e129 + dlamch.f,v 1.2 1999-07-28 00:39:11 d3e129 + tim_com.c,v 1.2 1999-07-28 00:39:15 d3e129 + gendrv.F,v 1.3 1999-07-28 00:39:11 d3e129 + lsame.f,v 1.2 1999-07-28 00:39:11 d3e129 + p_copy_col.c,v 1.2 1999-07-28 00:39:11 d3e129 + cmbbfr1.h,v 1.8 1999-07-28 00:39:02 d3e129 + datasizes.h,v 1.2 1999-07-28 00:39:02 d3e129 + mxcombv1.F,v 1.9 1999-07-28 00:39:03 d3e129 + mxbrod.F,v 1.4 1999-07-28 00:39:02 d3e129 + defines.h,v 1.2 1999-07-28 00:39:02 d3e129 + maxx.F,v 1.2 1999-07-28 00:39:02 d3e129 + mxsubs.h,v 1.2 1999-07-28 00:39:03 d3e129 + sum.F,v 1.4 1999-07-28 00:39:06 d3e129 + peigs_dgop.F,v 1.5 1999-07-28 00:39:03 d3e129 + mxsubs.F,v 1.15 2003-10-29 04:49:31 edo + clustr_inv.h,v 1.2 1999-07-28 00:39:17 d3e129 + defines.h,v 1.2 1999-07-28 00:39:17 d3e129 + timing.h,v 1.2 1999-07-28 00:39:18 d3e129 + blas_lapack.h,v 1.25 2005-07-26 06:06:52 edo + globalp.c.h,v 1.4 2000-02-28 21:56:02 d3g270 + peigs_types.h,v 1.7 2005-10-16 19:43:57 edo + blas_lapackf.h,v 1.9 2002-04-23 18:37:22 edo + mxm5x_f.c,v 1.2 1999-07-28 00:39:07 d3e129 + pdsptri_f.c,v 1.3 1999-07-28 00:39:09 d3e129 + sonenorm_f.c,v 1.2 1999-07-28 00:39:09 d3e129 + ortho_f.c,v 1.3 2004-10-20 16:25:55 edo + choleski_f.c,v 1.3 2005-10-16 19:43:50 edo + mxm25_f.c,v 1.3 1999-07-28 00:39:07 d3e129 + bortho_f.c,v 1.3 2004-10-20 16:25:55 edo + inverse_f.c,v 1.2 1999-07-28 00:39:07 d3e129 + onenorm_f.c,v 1.2 1999-07-28 00:39:08 d3e129 + mxm88_f.c,v 1.2 1999-07-28 00:39:08 d3e129 + pdspgv_f.c,v 1.3 1999-07-28 00:39:08 d3e129 + pdspev_f.c,v 1.3 1999-07-28 00:39:08 d3e129 + pdspgvx_f.c,v 1.3 1999-07-28 00:39:09 d3e129 + pdspevx_f.c,v 1.3 1999-07-28 00:39:08 d3e129 + residual_f.c,v 1.2 1999-07-28 00:39:09 d3e129 + tresid_f.c,v 1.2 1999-07-28 00:39:09 d3e129 + resid_f.c,v 1.2 1999-07-28 00:39:09 d3e129 + ga_pdspev.F,v 1.2 1999-07-28 00:39:18 d3e129 + neblw2.F,v 1.4 1999-07-28 00:39:50 d3e129 + sheapsort.f,v 1.4 1999-07-28 00:39:50 d3e129 + damax.f,v 1.4 1999-07-28 00:39:44 d3e129 + samax.f,v 1.4 1999-07-28 00:39:50 d3e129 + dgetavec4.F,v 1.1 2000-02-28 21:43:14 d3g270 + dgetavec.F,v 1.17 2000-10-24 18:41:39 d3g270 + dspgv2.f,v 1.4 1999-07-28 00:39:49 d3e129 + types1.f,v 1.3 2000-10-24 18:41:40 d3g270 + types.f,v 1.2 1999-07-28 00:39:51 d3e129 + dgetavec3.f,v 1.3 2000-10-24 18:41:39 d3g270 + slaebz.F,v 1.3 2003-09-05 22:24:32 edo + dlaebz2.F,v 1.4 2003-09-05 22:24:32 edo + dcmpgamma.f,v 1.2 1999-07-28 00:39:44 d3e129 + slaebz2.F,v 1.3 2003-09-05 22:24:32 edo + dqdbisec.f,v 1.2 1999-07-28 00:39:49 d3e129 + sneblw2.F,v 1.4 1999-07-28 00:39:51 d3e129 + xstop.f,v 1.4 1999-07-28 00:39:51 d3e129 + dgetavec2.f,v 1.3 2000-10-24 18:41:39 d3g270 + dstebz3.F,v 1.9 2002-04-23 18:37:22 edo + sstebz3.F,v 1.10 2003-09-05 22:24:32 edo + dspevx2.F,v 1.7 2002-04-18 20:34:31 d3g270 + xerbl2.f,v 1.4 1999-07-28 00:39:51 d3e129 + pairup.f,v 1.5 1999-07-28 00:39:50 d3e129 + menode.f,v 1.3 1999-07-28 00:39:50 d3e129 + heapsort.f,v 1.3 1999-07-28 00:39:50 d3e129 + clustrf3.c,v 1.3 1999-07-28 00:39:20 d3e129 + tresid.c,v 1.9 1999-11-05 06:47:05 d3g270 + clustrxx30.c,v 1.3 1999-07-28 00:39:21 d3e129 + ortho2.c,v 1.1 2000-03-22 20:00:26 d3g270 + ortho.c,v 1.6 2004-10-20 16:25:58 edo + pstein44.c,v 1.3 1999-07-28 00:39:35 d3e129 + pdsptri.c,v 1.6 2000-10-24 18:25:52 d3g270 + inv_it3.c,v 1.9 2000-05-22 23:11:06 d3g270 + clustrf5.c,v 1.16 2003-12-31 02:14:32 nwchem + sort.c,v 1.3 2000-10-24 18:25:55 d3g270 + reducemap.c,v 1.3 2000-02-28 21:41:48 d3g270 + mxm5x.c,v 1.5 2005-10-16 19:43:57 edo + mapchk.c,v 1.2 1999-07-28 00:39:25 d3e129 + choleski9.c,v 1.8 2005-10-16 19:43:57 edo + pstein5.c,v 1.15 2000-10-24 18:25:54 d3g270 + forLU.c,v 1.2 1999-07-28 00:39:23 d3e129 + mapdif1.c,v 1.3 2004-10-20 18:05:34 edo + pdspev_c.c,v 1.9 2000-10-24 18:25:51 d3g270 + conjug22.c,v 1.5 2000-10-24 18:25:48 d3g270 + memreq_f.c,v 1.7 1999-10-28 17:11:13 d3g270 + lu_mxm2.c,v 1.4 2005-10-16 19:43:57 edo + pstein3.c,v 1.3 1999-07-28 00:39:34 d3e129 + mgs5.c,v 1.12 2000-10-24 18:25:49 d3g270 + util.c,v 1.5 2002-05-17 19:10:01 d3g270 + exit.c,v 1.6 2000-10-24 18:25:48 d3g270 + sorteig.c,v 1.4 2000-02-28 21:41:48 d3g270 + mdiff1.c,v 1.2 1999-07-28 00:39:26 d3e129 + resid.c,v 1.4 1999-07-28 00:39:35 d3e129 + ci_entry.c,v 1.5 2000-10-24 18:25:47 d3g270 + de_sym.c,v 1.6 2000-10-24 18:25:48 d3g270 + onenorm.c,v 1.2 1999-07-28 00:39:28 d3e129 + gmax.c,v 1.3 2000-10-24 18:25:48 d3g270 + matmax.c,v 1.2 1999-07-28 00:39:26 d3e129 + clustrf4.c,v 1.10 1999-07-28 00:39:21 d3e129 + pdspevx.c,v 1.43 2004-10-26 15:48:58 edo + pscale.c,v 1.8 2004-10-20 17:52:26 edo + pstebz11.c,v 1.7 2004-10-20 17:52:26 edo + pdspeval.c,v 1.4 2004-10-19 21:55:10 edo + clustrfix.c,v 1.11 2003-12-31 02:14:32 nwchem + mdif2b.c,v 1.2 1999-07-28 00:39:26 d3e129 + peigs_cmod.f,v 1.4 1999-07-28 00:39:31 d3e129 + soluf.c,v 1.4 2000-10-24 18:25:54 d3g270 + clustrxx33.c,v 1.3 1999-07-28 00:39:22 d3e129 + pmmLUL.c,v 1.2 1999-07-28 00:39:33 d3e129 + qsort.c,v 1.2 1999-07-28 00:39:35 d3e129 + pipe_fut.c,v 1.3 2000-10-24 18:25:52 d3g270 + mgscs.c,v 1.13 2005-10-16 19:43:57 edo + pxerbla.c,v 1.4 2005-10-16 19:43:57 edo + treesort3.c,v 1.3 2000-10-24 18:25:55 d3g270 + pmmlsl2.c,v 1.3 2000-10-24 18:25:53 d3g270 + pstein4.c,v 1.16 2000-10-24 18:25:53 d3g270 + tred22.c,v 1.8 2005-10-16 19:43:57 edo + peigs_dlasq1.c,v 1.9 2000-10-24 21:23:14 d3g270 + pdspgv_c.c,v 1.6 2000-10-24 18:25:51 d3g270 + mxm25.c,v 1.5 2000-10-24 18:25:50 d3g270 + mxm88.c,v 1.4 2005-10-16 19:43:57 edo + pgexit.c,v 1.3 1999-07-28 00:39:33 d3e129 + exit2.c,v 1.2 1999-07-28 00:39:23 d3e129 + shellsort.c,v 1.3 2000-02-28 21:41:48 d3g270 + chol_bcst.c,v 1.5 2000-02-28 21:41:43 d3g270 + mapdif.c,v 1.3 2004-10-20 18:05:34 edo + peigs_tldlfact.c,v 1.8 2004-10-20 17:52:26 edo + xerbla.c,v 1.3 2004-10-20 16:25:58 edo + b_ortho.c,v 1.7 2004-10-20 16:25:58 edo + clustrxx31.c,v 1.3 1999-07-28 00:39:22 d3e129 + pstebz10.c,v 1.31 2004-10-20 17:52:26 edo + pdcomplex.c,v 1.3 1999-07-28 00:39:29 d3e129 + residual.c,v 1.4 2000-10-24 18:25:54 d3g270 + clustrxx99.c,v 1.3 1999-07-28 00:39:23 d3e129 + inv_it44.c,v 1.3 1999-07-28 00:39:24 d3e129 + pdsptri2.c,v 1.3 1999-07-28 00:39:31 d3e129 + memreq.c,v 1.21 2000-02-28 21:41:45 d3g270 + mgs4.c,v 1.3 2000-02-28 21:41:45 d3g270 + clustrxx3.c,v 1.6 1999-07-28 00:39:21 d3e129 + sfnorm.c,v 1.6 2000-10-24 18:25:54 d3g270 + inverse.c,v 1.6 2005-10-16 19:43:57 edo + inv_it6.c,v 1.3 1999-07-28 00:39:25 d3e129 + pdspgvx.c,v 1.9 2000-10-24 18:25:52 d3g270 + pmmLSL.c,v 1.4 2000-10-24 18:25:52 d3g270 + sonenorm.c,v 1.5 1999-07-28 00:39:36 d3e129 + mdiff2.c,v 1.2 1999-07-28 00:39:26 d3e129 + mxm_ll1.c,v 1.4 2005-10-16 19:43:57 edo + forLL.c,v 1.2 1999-07-28 00:39:23 d3e129 + memreq2.c,v 1.3 1999-07-28 00:39:26 d3e129 + pstebz9.c,v 1.9 1999-07-28 00:39:34 d3e129 + soort.c,v 1.2 1999-07-28 00:39:36 d3e129 + memreq_eval.c,v 1.3 1999-07-28 00:39:27 d3e129 + pdiff.c,v 1.3 1999-07-28 00:39:29 d3e129 + + module perfm + ------------- + perfm_end.F,v 1.7 2006-05-12 00:10:58 edo + perfm_flop.F,v 1.2 2004-10-18 20:32:06 edo + perfm_start.F,v 1.7 2006-05-19 01:04:49 edo + perfm.fh,v 1.4 2006-04-26 00:04:52 edo + + module bq + ---------- + bq_data.fh,v 1.2 2005-04-13 02:02:01 marat + bq_rtdb.F,v 1.3 2005-04-06 19:53:06 edo + bq_main.F,v 1.6 2008-04-22 21:59:58 niri + bq_input.F,v 1.8 2006-10-06 06:56:59 marat + bq_params.fh,v 1.2 2008-04-22 21:59:58 niri + bq_data.F,v 1.12 2008-03-18 18:10:11 marat + + module cons + ------------ + cons_params.fh,v 1.1 2004-04-02 02:36:16 marat + cons_data.F,v 1.3 2004-09-21 19:12:09 marat + cons_data.fh,v 1.7 2004-09-21 19:12:09 marat + cons_rtdb.F,v 1.4 2005-11-22 20:28:02 marat + cons_utils.F,v 1.18 2004-11-29 22:16:58 marat + cons_input.F,v 1.14 2004-09-21 19:12:09 marat + + module blas + ------------ + dscal.f,v 1.3 1997-03-17 21:21:02 d3e129 + dger.f,v 1.3 1997-03-17 21:20:58 d3e129 + daxpy.f,v 1.3 1997-03-17 21:20:45 d3e129 + ztrmv.f,v 1.3 2000-10-25 22:50:08 windus + zher2.f,v 1.3 2000-10-25 22:50:08 windus + zgemv.f,v 1.2 1997-03-17 21:21:51 d3e129 + zgeru.f,v 1.1 2002-01-19 04:49:57 edo + ztrsv.f,v 1.3 2000-10-25 22:50:08 windus + dtrsv.f,v 1.3 2000-10-25 22:50:08 windus + dcabs1.f,v 1.2 1997-03-17 21:20:46 d3e129 + dgemm.orig.f,v 1.2 1997-03-17 21:20:53 d3e129 + dsyr2k.f,v 1.2 1997-03-17 21:21:23 d3e129 + zdotu.f,v 1.2 2002-01-19 04:49:57 edo + dsyr2.f,v 1.3 2000-10-25 22:50:08 windus + dsyr.f,v 1.1 2004-11-14 04:43:34 edo + zher2k.f,v 1.2 1997-03-17 21:22:01 d3e129 + dznrm2.f,v 1.2 1997-03-17 21:21:35 d3e129 + zhemm.f,v 1.2 1997-03-17 21:21:55 d3e129 + dsymm.f,v 1.2 1997-03-17 21:21:18 d3e129 + dzasum.f,v 1.1 2002-01-19 04:49:57 edo + ztrsm.f,v 1.2 1997-03-17 21:22:12 d3e129 + zdscal.f,v 1.2 1997-03-17 21:21:47 d3e129 + zswap.f,v 1.2 1997-03-17 21:22:06 d3e129 + dsyrk.f,v 1.5 1997-03-17 21:21:25 d3e129 + zgemm.f,v 1.2 1997-03-17 21:21:48 d3e129 + zcopy.f,v 1.2 1997-03-17 21:21:44 d3e129 + dgemm.F,v 1.1 2006-05-03 23:56:45 edo + dspr.f,v 1.4 2000-10-25 22:50:08 windus + zherk.f,v 1.2 1997-03-17 21:22:03 d3e129 + dnrm2.f,v 1.3 1997-03-17 21:21:00 d3e129 + dsymv.f,v 1.2 1997-03-17 21:21:20 d3e129 + zaxpy.f,v 1.2 1997-03-17 21:21:42 d3e129 + xerbla.F,v 1.1 2003-10-17 21:41:15 carlfahl + zdotc.f,v 1.2 1997-03-17 21:21:46 d3e129 + dspmv.f,v 1.3 1997-03-17 21:21:04 d3e129 + dasum.f,v 1.3 1997-03-17 21:20:44 d3e129 + dswap.f,v 1.3 1997-03-17 21:21:16 d3e129 + ddot.f,v 1.3 1997-03-17 21:20:51 d3e129 + zhemv.f,v 1.2 1997-03-17 21:21:57 d3e129 + zgerc.f,v 1.2 1997-03-17 21:21:53 d3e129 + ztrmm.f,v 1.2 1997-03-17 21:22:07 d3e129 + idamax.f,v 1.3 1997-03-17 21:21:38 d3e129 + lsame.f,v 1.3 1997-03-17 21:21:40 d3e129 + zscal.f,v 1.2 1997-03-17 21:22:05 d3e129 + drot.f,v 1.3 1997-03-17 21:21:01 d3e129 + dgemv.f,v 1.3 1997-03-17 21:20:55 d3e129 + dtrmm.f,v 1.3 1997-03-17 21:21:27 d3e129 + dcopy.f,v 1.3 1997-03-17 21:20:49 d3e129 + dtrmv.f,v 1.4 2000-10-25 22:50:08 windus + dtrsm.f,v 1.3 1997-03-17 21:21:32 d3e129 + saxpy.f,v 1.3 1997-03-17 21:22:22 d3e129 + strmm.f,v 1.3 1997-03-17 21:23:00 d3e129 + cher2.f,v 1.1 1997-03-17 21:41:15 d3e129 + ssymm.f,v 1.2 1997-03-17 21:22:45 d3e129 + strsv.f,v 1.2 1997-03-17 21:23:07 d3e129 + cherk.f,v 1.1 1997-03-17 21:41:26 d3e129 + csscal.f,v 1.1 1997-03-17 21:41:38 d3e129 + sasum.f,v 1.3 1997-03-17 21:22:19 d3e129 + chemv.f,v 1.1 1997-03-17 21:41:14 d3e129 + ccopy.f,v 1.1 1997-03-17 21:40:59 d3e129 + scnrm2.f,v 1.1 1997-03-17 21:41:41 d3e129 + chemm.f,v 1.1 1997-03-17 21:41:07 d3e129 + sspr.f,v 1.3 1997-03-17 21:22:41 d3e129 + ctrsv.f,v 1.1 1997-03-17 21:41:36 d3e129 + scasum.f,v 1.1 2002-01-19 04:49:57 edo + sgemm.f,v 1.3 1997-03-17 21:22:28 d3e129 + cdotc.f,v 1.1 1997-03-17 21:41:01 d3e129 + sger.f,v 1.3 1997-03-17 21:22:31 d3e129 + ssymv.f,v 1.2 1997-03-17 21:22:47 d3e129 + sspmv.f,v 1.3 1997-03-17 21:22:40 d3e129 + ctrmm.f,v 1.1 1997-03-17 21:41:32 d3e129 + ctrmv.f,v 1.1 1997-03-17 21:41:33 d3e129 + cgeru.f,v 1.1 2002-01-19 04:49:57 edo + isamax.f,v 1.3 1997-03-17 21:22:16 d3e129 + scopy.f,v 1.3 1997-03-17 21:22:24 d3e129 + ssyrk.f,v 1.4 1997-03-17 21:22:53 d3e129 + sgemv.f,v 1.3 1997-03-17 21:22:29 d3e129 + ctrsm.f,v 1.1 1997-03-17 21:41:34 d3e129 + cswap.f,v 1.1 1997-03-17 21:41:30 d3e129 + srot.f,v 1.3 1997-03-17 21:22:36 d3e129 + cdotu.f,v 1.1 2002-01-19 04:49:57 edo + sscal.f,v 1.3 1997-03-17 21:22:38 d3e129 + cgerc.f,v 1.1 1997-03-17 21:41:06 d3e129 + ssyr2k.f,v 1.2 1997-03-17 21:22:50 d3e129 + ssyr2.f,v 1.2 1997-03-17 21:22:49 d3e129 + cscal.f,v 1.1 1997-03-17 21:41:28 d3e129 + ssyr.f,v 1.1 2004-11-14 04:43:42 edo + xerbla.F,v 1.1 2003-10-17 21:52:16 carlfahl + sswap.f,v 1.3 1997-03-17 21:22:42 d3e129 + strsm.f,v 1.3 1997-03-17 21:23:05 d3e129 + strmv.f,v 1.3 1997-03-17 21:23:03 d3e129 + cgemv.f,v 1.1 1997-03-17 21:41:05 d3e129 + cher2k.f,v 1.1 1997-03-17 21:41:23 d3e129 + sdot.f,v 1.3 1997-03-17 21:22:26 d3e129 + cgemm.f,v 1.1 1997-03-17 21:41:03 d3e129 + snrm2.f,v 1.3 1997-03-17 21:22:34 d3e129 + lsame.f,v 1.3 1997-03-17 21:22:17 d3e129 + caxpy.f,v 1.1 1997-03-17 21:40:56 d3e129 + + module lapack + -------------- + dhseqr.f,v 1.1 2002-04-12 22:59:23 sohirata + dsygs2.f,v 1.2 1997-03-17 21:25:19 d3e129 + zgebak.f,v 1.1 2002-01-19 05:30:59 edo + dlahqr.f,v 1.1 2002-04-12 22:59:23 sohirata + dpotrf.f,v 1.3 1997-03-17 21:25:02 d3e129 + zunghr.f,v 1.1 2002-01-19 05:31:00 edo + zgetrs.f,v 1.1 2002-01-19 05:31:00 edo + lsamen.f,v 1.2 1997-03-17 21:25:33 d3e129 + zspsvx.f,v 1.1 2000-04-18 00:22:39 edo + zspmv.f,v 1.1 2000-04-18 00:22:39 edo + dorgtr.f,v 1.2 1997-03-17 21:24:48 d3e129 + zlarft.f,v 1.2 1997-03-17 21:25:57 d3e129 + dormbr.f,v 1.3 1997-03-17 21:24:52 d3e129 + dlabad.f,v 1.1 2002-01-19 05:30:59 edo + zlange.f,v 1.1 2002-01-19 05:31:00 edo + dlanst.f,v 1.2 1997-03-17 21:23:53 d3e129 + zungql.f,v 1.2 1997-03-17 21:26:23 d3e129 + dlascl.f,v 1.3 1997-03-17 21:24:15 d3e129 + dorg2l.f,v 1.2 1997-03-17 21:24:34 d3e129 + ztrevc.f,v 1.1 2002-01-19 05:31:00 edo + dlauum.f,v 1.3 1997-03-17 21:24:33 d3e129 + zhegst.f,v 1.2 1997-03-17 21:25:40 d3e129 + zgeev.f,v 1.1 2002-01-19 05:30:59 edo + dpotrs.f,v 1.1 2003-04-04 01:42:14 edo + dlaev2.f,v 1.3 1997-03-17 21:23:43 d3e129 + dsptrf.f,v 1.4 2000-10-25 22:50:12 windus + zhseqr.f,v 1.1 2002-01-19 05:31:00 edo + dorg2r.f,v 1.3 1997-03-17 21:24:35 d3e129 + dlassq.f,v 1.3 1997-03-17 21:24:22 d3e129 + dsteqr.f,v 1.2 1997-03-17 21:25:15 d3e129 + dgelq2.f,v 1.3 1997-03-17 21:23:15 d3e129 + dsptrs.f,v 1.3 1997-03-17 21:25:13 d3e129 + dlapy2.f,v 1.3 1997-03-17 21:23:57 d3e129 + zhetd2.f,v 1.2 1997-03-17 21:25:44 d3e129 + zsprfs.f,v 1.1 2000-04-18 00:22:39 edo + dgebal.f,v 1.1 2002-04-12 22:59:22 sohirata + dsygv.f,v 1.2 1997-03-17 21:25:24 d3e129 + zspcon.f,v 1.1 2000-04-18 00:22:39 edo + zgebal.f,v 1.1 2002-01-19 05:30:59 edo + zpotrf.f,v 1.2 1997-03-17 21:26:16 d3e129 + zgehrd.f,v 1.1 2002-01-19 05:30:59 edo + dlas2.f,v 1.3 1997-03-17 21:24:13 d3e129 + zlarfg.f,v 1.2 1997-03-17 21:25:56 d3e129 + dorgql.f,v 1.2 1997-03-17 21:24:43 d3e129 + ieeeck.f,v 1.1 2004-11-16 23:03:44 edo + dgetrf.f,v 1.3 1997-03-17 21:23:29 d3e129 + dlae2.f,v 1.3 1997-03-17 21:23:41 d3e129 + dorghr.f,v 1.1 2002-04-12 22:59:24 sohirata + dlaruv.f,v 1.4 2000-10-25 22:50:11 windus + dgebrd.f,v 1.3 1997-03-17 21:23:13 d3e129 + dgetrs.f,v 1.3 1997-03-17 21:23:31 d3e129 + dlansp.f,v 1.3 1997-03-17 21:23:52 d3e129 + zlasr.f,v 1.2 1997-03-17 21:26:04 d3e129 + dlasrt.f,v 1.2 1997-03-17 21:24:20 d3e129 + zlacon.f,v 1.1 2000-04-18 00:22:38 edo + zhetrd.f,v 1.2 1997-03-17 21:25:46 d3e129 + zlarfb.f,v 1.2 1997-03-17 21:25:55 d3e129 + dgeqr2.f,v 1.3 1997-03-17 21:23:19 d3e129 + zlascl.f,v 1.2 1997-03-17 21:26:00 d3e129 + zsptrs.f,v 1.1 2000-04-18 00:22:40 edo + zlanhs.f,v 1.1 2002-01-19 05:31:00 edo + dlasq3.f,v 1.1 2001-10-09 00:19:29 edo + zlacgv.f,v 1.2 1997-03-17 21:25:47 d3e129 + dlarft.f,v 1.3 1997-03-17 21:24:05 d3e129 + dlahrd.f,v 1.1 2002-04-12 22:59:23 sohirata + zgetrf.f,v 1.1 2002-01-19 05:31:00 edo + zhegs2.f,v 1.2 1997-03-17 21:25:39 d3e129 + dposv.f,v 1.1 2001-10-09 00:19:29 edo + dlasv2.f,v 1.3 1997-03-17 21:24:24 d3e129 + dorgqr.f,v 1.4 2000-10-25 22:50:12 windus + dtrtri.f,v 1.4 1997-03-17 21:25:28 d3e129 + dlatrd.f,v 1.2 1997-03-17 21:24:29 d3e129 + dtrevc.f,v 1.1 2002-04-12 22:59:24 sohirata + dgehd2.f,v 1.1 2002-04-12 22:59:23 sohirata + dsyev.f,v 1.2 1997-03-17 21:25:18 d3e129 + zungtr.f,v 1.2 1997-03-17 21:26:26 d3e129 + zgesv.f,v 1.1 2002-01-19 05:31:00 edo + dorglq.f,v 1.4 2000-10-25 22:50:12 windus + zungqr.f,v 1.3 2000-10-25 22:50:12 windus + dlaln2.f,v 1.1 2002-04-12 22:59:23 sohirata + dlarfg.f,v 1.3 1997-03-17 21:24:04 d3e129 + zlarf.f,v 1.2 1997-03-17 21:25:53 d3e129 + ilaenv.f,v 1.4 2004-11-16 23:03:44 edo + zlansp.f,v 1.1 2000-04-18 00:22:39 edo + zladiv.f,v 1.2 1997-03-17 21:25:48 d3e129 + zlahqr.f,v 1.1 2002-01-19 05:31:00 edo + zlatrs.f,v 1.1 2002-01-19 05:31:00 edo + dorm2r.f,v 1.4 2000-10-25 22:50:12 windus + dlagtf.f,v 1.3 1997-03-17 21:23:45 d3e129 + dspcon.f,v 1.3 1997-03-17 21:25:06 d3e129 + dtrti2.f,v 1.1 1997-03-17 21:42:28 d3e129 + zlaset.f,v 1.2 1997-03-17 21:26:02 d3e129 + dlanhs.f,v 1.1 2002-04-12 22:59:23 sohirata + dpotri.f,v 1.3 1997-03-17 21:25:03 d3e129 + zgehd2.f,v 1.1 2002-01-19 05:30:59 edo + dsygst.f,v 1.2 1997-03-17 21:25:22 d3e129 + dlarfx.f,v 1.1 2002-04-12 22:59:24 sohirata + dgebd2.f,v 1.3 1997-03-17 21:23:11 d3e129 + dlange.f,v 1.3 1997-03-17 21:23:51 d3e129 + dlasq5.f,v 1.1 2001-10-09 00:19:29 edo + dlaswp.f,v 1.3 1997-03-17 21:24:27 d3e129 + dbdsqr.f,v 1.4 2000-10-25 22:50:11 windus + dormlq.f,v 1.5 2000-10-25 22:50:12 windus + dspsvx.f,v 1.3 1997-03-17 21:25:10 d3e129 + dpotf2.f,v 1.3 1997-03-17 21:25:00 d3e129 + dladiv.f,v 1.2 1997-03-17 21:23:39 d3e129 + zpotf2.f,v 1.2 1997-03-17 21:26:14 d3e129 + dlasq4.f,v 1.1 2001-10-09 00:19:29 edo + dsytrd.f,v 1.2 1997-03-17 21:25:27 d3e129 + dgeev.f,v 1.1 2002-04-12 22:59:22 sohirata + dlasq1.f,v 1.1 2001-10-09 00:19:29 edo + dlacpy.f,v 1.3 1997-03-17 21:23:36 d3e129 + dlansy.f,v 1.2 1997-03-17 21:23:54 d3e129 + dlasr.f,v 1.3 1997-03-17 21:24:17 d3e129 + zsteqr.f,v 1.2 1997-03-17 21:26:17 d3e129 + dgebak.f,v 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2002-01-19 05:31:01 edo + ilaenv.f,v 1.4 2004-11-16 23:03:46 edo + cgebak.f,v 1.1 2002-01-19 05:31:01 edo + sorgqr.f,v 1.3 1997-03-17 21:28:05 d3e129 + sladiv.f,v 1.1 1997-03-17 21:43:43 d3e129 + slapy3.f,v 1.1 1997-03-17 21:43:45 d3e129 + sorml2.f,v 1.3 1997-03-17 21:28:13 d3e129 + spotf2.f,v 1.3 1997-03-17 21:28:19 d3e129 + sorm2r.f,v 1.3 1997-03-17 21:28:10 d3e129 + ssytrd.f,v 1.2 1997-03-17 21:28:46 d3e129 + cungqr.f,v 1.1 1997-03-17 21:44:31 d3e129 + sspcon.f,v 1.3 1997-03-17 21:28:24 d3e129 + spotrf.f,v 1.3 1997-03-17 21:28:21 d3e129 + sgebak.f,v 1.1 2004-05-14 15:43:08 edo + sorgtr.f,v 1.2 1997-03-17 21:28:08 d3e129 + strtri.f,v 1.3 1997-03-17 21:28:48 d3e129 + sorgl2.f,v 1.3 1997-03-17 21:28:01 d3e129 + claset.f,v 1.1 1997-03-17 21:44:13 d3e129 + clarfx.f,v 1.1 2002-01-19 05:31:01 edo + sgetf2.f,v 1.3 1997-03-17 21:26:51 d3e129 + slansy.f,v 1.2 1997-03-17 21:27:17 d3e129 + ssygv.f,v 1.2 1997-03-17 21:28:42 d3e129 + sormlq.f,v 1.3 1997-03-17 21:28:14 d3e129 + slabad.f,v 1.1 2002-01-19 05:31:01 edo + ssyev.f,v 1.2 1997-03-17 21:28:37 d3e129 + sormbr.f,v 1.3 1997-03-17 21:28:12 d3e129 + slarfb.f,v 1.3 1997-03-17 21:27:22 d3e129 + ssterf.f,v 1.2 1997-03-17 21:28:35 d3e129 + sgelqf.f,v 1.3 1997-03-17 21:26:40 d3e129 + slaev2.f,v 1.3 1997-03-17 21:27:04 d3e129 + sbdsqr.f,v 1.3 1997-03-17 21:26:32 d3e129 + slaset.f,v 1.3 1997-03-17 21:27:38 d3e129 + sgelq2.f,v 1.3 1997-03-17 21:26:38 d3e129 + slasq1.f,v 1.1 2001-10-09 00:19:29 edo + slacon.f,v 1.3 1997-03-17 21:26:58 d3e129 + slabrd.f,v 1.3 1997-03-17 21:26:56 d3e129 + clanhe.f,v 1.1 1997-03-17 21:44:04 d3e129 + ssygs2.f,v 1.2 1997-03-17 21:28:39 d3e129 + sgebal.f,v 1.1 2004-05-14 15:43:08 edo + slasrt.f,v 1.1 1997-03-17 21:43:46 d3e129 + slauu2.f,v 1.3 1997-03-17 21:27:51 d3e129 + slassq.f,v 1.3 1997-03-17 21:27:42 d3e129 + slansp.f,v 1.3 1997-03-17 21:27:15 d3e129 + clasr.f,v 1.1 1997-03-17 21:44:16 d3e129 + strti2.f,v 1.1 1997-03-17 21:44:35 d3e129 + chetd2.f,v 1.1 1997-03-17 21:43:57 d3e129 + sgetrf.f,v 1.3 1997-03-17 21:26:52 d3e129 + sgeqr2.f,v 1.3 1997-03-17 21:26:41 d3e129 + ssteqr.f,v 1.2 1997-03-17 21:28:32 d3e129 + cpotrf.f,v 1.1 1997-03-17 21:44:21 d3e129 + cladiv.f,v 1.1 1997-03-17 21:44:03 d3e129 + sorglq.f,v 1.3 1997-03-17 21:28:03 d3e129 + sorg2r.f,v 1.3 1997-03-17 21:27:56 d3e129 + ssygst.f,v 1.2 1997-03-17 21:28:41 d3e129 + sorg2l.f,v 1.2 1997-03-17 21:27:55 d3e129 + sgesv.f,v 1.3 1997-03-17 21:26:45 d3e129 + shseqr.f,v 1.1 2004-05-14 15:43:08 edo + clarfg.f,v 1.1 1997-03-17 21:44:07 d3e129 + slaruv.f,v 1.3 1997-03-17 21:27:33 d3e129 + chseqr.f,v 1.1 2002-01-19 05:31:01 edo + + module NWints + -------------- + intp_2e2c.F,v 1.9 2003-10-17 22:53:42 carlfahl + intbdd_init4c.F,v 1.2 2000-06-06 20:27:25 windus + intd_1e3ov.F,v 1.8 2008-11-11 17:49:23 jhammond + int_l1e3ov.F,v 1.13 2003-10-17 22:53:42 carlfahl + intp_txyz.F,v 1.5 2004-12-03 22:34:32 bert + intp_mpole.F,v 1.10 2003-10-17 22:53:42 carlfahl + int_giaoh11.F,v 1.2 2004-12-03 22:34:31 bert + int_pgen1e.F,v 1.10 2003-10-17 22:53:42 carlfahl + int_mem.F,v 1.12 2003-10-17 22:53:42 carlfahl + intdd_2e4c.F,v 1.9 2004-12-03 22:34:32 bert + intpd_2e2c.F,v 1.5 2004-12-03 22:34:32 bert + int_func_c.F,v 1.7 2003-10-17 22:53:41 carlfahl + int_acc.F,v 1.15 2003-02-07 22:52:24 edo + intd_1eh1.F,v 1.19 2003-10-17 22:53:42 carlfahl + int_vstat1e.F,v 1.2 2003-10-17 22:53:42 carlfahl + int_1eelec.F,v 1.3 2004-12-03 22:34:31 bert + int_l1eke.F,v 1.11 2003-10-17 22:53:42 carlfahl + intp_mpolel.F,v 1.5 2003-10-17 22:53:42 carlfahl + int_tim.fh,v 1.4 1994-09-25 08:03:56 d3e129 + int_1er.F,v 1.2 2003-10-17 22:53:41 carlfahl + int_angmom.F,v 1.1 2006-11-16 18:21:36 jochen + int_projpole.F,v 1.13 2003-10-17 22:53:42 carlfahl + intd_1eov.F,v 1.16 2003-10-17 22:53:42 carlfahl + intbdd_2e4c.F,v 1.4 2004-12-03 22:34:31 bert + intpd_1eov.F,v 1.6 2004-12-03 22:34:32 bert + int_init.F,v 1.68 2007-08-14 22:50:11 niri + intd_init.F,v 1.32 2004-12-03 22:34:31 bert + apispP.fh,v 1.3 1996-10-11 10:10:15 d3e129 + int_nbf.fh,v 1.2 1999-07-14 00:28:40 d3e129 + intd_2e2c.F,v 1.10 2004-12-03 22:34:31 bert + int_giaos10.F,v 1.2 2004-12-03 22:34:31 bert + intp_1e1cpe.F,v 1.10 2003-10-17 22:53:42 carlfahl + intpd_1e1cpe.F,v 1.6 2003-10-17 22:53:43 carlfahl + int_1epxvpe.F,v 1.3 2003-10-17 22:53:41 carlfahl + int_1estv.F,v 1.12 2005-04-01 02:44:45 marat + int_l1eall.F,v 1.18 2003-10-17 22:53:42 carlfahl + int_l1eh1.F,v 1.9 2003-10-17 22:53:42 carlfahl + int_giaos100.F,v 1.1 2006-11-16 18:21:36 jochen + intp_1eov.F,v 1.12 2003-10-17 22:53:42 carlfahl + intd_2e3c.F,v 1.9 2004-12-03 22:34:31 bert + intpd_mpolel.F,v 1.6 2004-12-03 22:34:32 bert + int_l1eov.F,v 1.10 2003-10-17 22:53:42 carlfahl + intbd_init4c.F,v 1.2 1997-06-26 00:36:32 d3e129 + int_chk_sh.F,v 1.8 1999-07-14 00:28:39 d3e129 + int_veloc.F,v 1.1 2006-11-16 18:21:36 jochen + int_l2e3c.F,v 1.16 2008-11-11 17:49:22 jhammond + int_mpolel.F,v 1.5 2003-10-17 22:53:42 carlfahl + intd_1eke.F,v 1.7 2003-10-17 22:53:42 carlfahl + intdd_2e2c.F,v 1.4 2004-12-03 22:34:32 bert + intp_2e3ct.F,v 1.5 2003-10-17 22:53:42 carlfahl + int_giao_2e.F,v 1.2 2007-10-15 23:36:52 bert + int_giaotv10.F,v 1.2 2005-07-19 17:48:14 bert + int_2e3c.F,v 1.23 2008-11-11 17:49:21 jhammond + int_hf1sp.F,v 1.19 2003-10-17 22:53:42 carlfahl + intpd_1epe.F,v 1.5 2003-10-17 22:53:43 carlfahl + intbd_2e4c.F,v 1.14 2004-12-03 22:34:31 bert + intdd_2e3c.F,v 1.4 2004-12-03 22:34:32 bert + int_dso.F,v 1.1 2004-12-03 22:34:31 bert + int_canon.F,v 1.4 1998-12-10 23:48:09 d3e129 + intd_mpolel.F,v 1.6 2004-12-03 22:34:31 bert + intp_1epe.F,v 1.11 2003-10-17 22:53:42 carlfahl + intdd_1eov.F,v 1.7 2003-10-17 22:53:42 carlfahl + int_giaoh01.F,v 1.2 2004-12-03 22:34:31 bert + intp_2e3c.F,v 1.10 2003-10-17 22:53:42 carlfahl + int_term.F,v 1.20 2003-10-17 22:53:42 carlfahl + int_pso.F,v 1.1 2004-12-03 22:34:31 bert + numb_qP.fh,v 1.7 1997-06-17 19:25:58 d3e129 + int_mpole.F,v 1.15 2003-10-17 22:53:42 carlfahl + intpd_1eke.F,v 1.6 2004-12-03 22:34:32 bert + exact_mem.F,v 1.48 2008-02-01 17:27:40 jhammond + exactd_mem.F,v 1.39 2005-04-05 19:32:58 marat + int_2e2c.F,v 1.20 2003-10-21 23:22:24 edo + cando_sp.F,v 1.41 2003-10-17 22:53:41 carlfahl + int_1cg.F,v 1.14 2003-10-17 22:53:41 carlfahl + intd_1eso.F,v 1.4 2003-10-17 22:53:42 carlfahl + intso_1e.F,v 1.4 2003-10-17 22:53:43 carlfahl + int_l2e4c.F,v 1.24 2008-11-11 17:49:22 jhammond + int_l2e2c.F,v 1.15 2008-10-14 15:43:49 jhammond + int_2e4c.F,v 1.42 2008-11-11 17:49:21 jhammond + int_1e3ov.F,v 1.18 2003-10-17 22:53:41 carlfahl + int_dipvel.F,v 1.1 2006-11-16 18:21:36 jochen + int_giaol10.F,v 1.2 2004-12-03 22:34:31 bert + candoP.fh,v 1.7 1998-10-20 23:44:23 windus + int_1epvpe.F,v 1.3 2003-10-17 22:53:41 carlfahl + intpd_2e3ct.F,v 1.6 2004-12-03 22:34:32 bert + intd_2e4c.F,v 1.21 2005-07-01 00:02:47 bert + int_chk_init.F,v 1.4 1998-12-10 23:48:10 d3e129 + intdd_init.F,v 1.13 2005-03-07 23:52:14 edo + intb_2e4c.F,v 1.27 2008-11-11 17:49:23 jhammond + intb_init4c.F,v 1.11 1999-07-14 00:28:40 d3e129 + intd_1epot.F,v 1.2 2005-04-04 23:33:51 marat + int_l1epe.F,v 1.10 2003-10-17 22:53:42 carlfahl + int_lgen1e.F,v 1.16 2003-10-17 22:53:42 carlfahl + int_nint.F,v 1.7 2003-10-17 22:53:42 carlfahl + intpd_2e3c.F,v 1.6 2004-12-03 22:34:32 bert + intdd_1eecp1.F,v 1.5 2003-10-21 23:22:24 edo + apiP.fh,v 1.23 2000-05-23 21:59:09 d3g681 + intdd_1eh1.F,v 1.12 2003-10-17 22:53:42 carlfahl + intp_1eke.F,v 1.11 2003-10-17 22:53:42 carlfahl + conbuf2_der.F,v 1.3 2003-10-17 22:54:11 carlfahl + shells.f,v 1.4 2004-09-13 19:50:47 edo + big_service.F,v 1.1 2003-10-17 22:22:15 carlfahl + derivat.f,v 1.7 2005-02-23 00:58:23 edo + convert.f,v 1.2 1999-07-29 01:05:48 d3e129 + gencon.f,v 1.9 2004-09-13 19:50:47 edo + prepint.f,v 1.18 2007-01-22 18:46:28 bert + precalc2.F,v 1.34 2008-10-23 02:18:26 niri + d_datlog.F,v 1.1 2003-10-17 22:23:20 carlfahl + time.f,v 1.7 1999-07-29 01:05:50 d3e129 + trobsa.F,v 1.7 2004-09-13 19:50:48 edo + rt123.F,v 1.9 2003-10-17 22:54:11 carlfahl + transfor.F,v 1.1 2003-10-17 22:25:40 carlfahl + assemblx.f,v 1.13 2004-09-13 19:50:47 edo + spec_destiny.F,v 1.17 2000-10-23 23:37:43 windus + cshneg.f,v 1.1 1995-10-30 20:57:36 d3e129 + texas_face.F,v 1.76 2007-01-17 01:29:25 bert + num_diff.f,v 1.2 1999-07-29 01:05:48 d3e129 + amshift.f,v 1.9 2004-09-13 19:50:47 edo + texas_stubs.F,v 1.5 2003-10-17 22:54:12 carlfahl + screened_op.F,v 1.2 2003-10-17 22:54:11 carlfahl + spec_calcint.F,v 1.2 2004-09-13 19:50:47 edo + destdul.f,v 1.2 1999-07-29 01:05:48 d3e129 + test_calc2.f,v 1.10 2000-10-25 22:50:07 windus + lab_reorder.f,v 1.9 1998-07-31 21:27:52 d3g681 + screened_op.fh,v 1.1 2001-08-19 21:11:18 bjohnson + spec_block.F,v 1.34 2004-09-13 19:50:47 edo + memoha.f,v 1.9 2004-09-13 19:50:47 edo + abcd.F,v 1.2 2003-04-22 16:43:14 edo + getmem.F,v 1.8 2005-07-01 00:44:22 edo + uniq_pairs.F,v 1.11 1999-07-29 01:05:50 d3e129 + zeroint.f,v 1.5 2004-09-13 19:50:48 edo + missing.f,v 1.2 1997-06-06 21:12:12 pg481 + texas_hf.F,v 1.38 2004-09-13 19:50:47 edo + hnd_txyz.F,v 1.3 2004-07-21 16:24:36 bert + hnd_init_1eelec.F,v 1.2 2005-04-27 00:23:52 marat + hnd_whermt.F,v 1.3 2004-12-03 22:36:11 bert + hnd_initdd.F,v 1.4 2004-07-21 16:24:35 bert + hnd_tol.fh,v 1.2 1999-01-22 19:01:18 windus + hnd_elfder.F,v 1.3 2004-12-03 22:36:10 bert + hnd_sd_ij.F,v 1.4 2004-07-21 16:24:36 bert + hnd_oechrg.F,v 1.2 2007-10-15 23:37:24 bert + hnd_jkbcdf.F,v 1.2 2007-10-15 23:37:24 bert + hnd_sxyz.F,v 1.4 2004-12-03 22:36:11 bert + hnd_dipxyz.F,v 1.1 2006-11-16 18:22:19 jochen + hnd_init_dip.F,v 1.1 2006-11-16 18:22:19 jochen + hnd_giaoh01.F,v 1.2 2004-12-03 22:36:10 bert + hnd_pso.F,v 1.1 2004-12-03 22:36:11 bert + hnd_giagnm.F,v 1.2 2007-10-15 23:37:24 bert + hnd_giahnd.F,v 1.2 2007-10-15 23:37:24 bert + hnd_tvd_ij.F,v 1.6 2004-07-22 16:31:41 edo + hnd_init_pso.F,v 1.2 2005-07-05 19:31:41 bert + hnd_pointers.fh,v 1.3 2006-11-16 18:22:19 jochen + hnd_dd1emem.F,v 1.7 2004-07-21 16:24:33 bert + hnd_giao_1emem.F,v 1.2 2005-07-05 19:31:41 bert + hnd_wleg.F,v 1.1 2004-12-03 22:36:11 bert + hnd_initd.F,v 1.2 2004-07-21 16:24:35 bert + hnd_dipder.F,v 1.5 2004-12-03 22:36:10 bert + hnd_giaos100.F,v 1.1 2006-11-16 18:22:19 jochen + hnd_1emem.F,v 1.5 2004-07-21 16:24:33 bert + hnd_stvint.F,v 1.8 2004-12-03 22:36:11 bert + hnd_d1emem.F,v 1.2 2004-07-21 16:24:33 bert + hnd_giao_init.F,v 1.1 2004-07-21 16:24:34 bert + hnd_wleg.fh,v 1.1 2004-12-03 22:36:11 bert + hnd_init_1emtpl.F,v 1.1 2004-12-03 22:36:10 bert + hnd_giaol10.F,v 1.2 2004-12-03 22:36:10 bert + hnd_giaspd.F,v 1.2 2007-10-15 23:37:24 bert + hnd_dderij.F,v 1.4 2004-07-21 16:24:33 bert + hnd_init.F,v 1.4 2004-12-03 22:36:10 bert + hnd_giaotv10.F,v 1.2 2004-12-03 22:36:10 bert + hnd_rt123.F,v 1.2 2004-07-21 16:24:36 bert + hnd_init_dso.F,v 1.3 2005-07-05 19:31:41 bert + hnd_giaoh11.F,v 1.3 2007-10-15 23:37:24 bert + hnd_spdgia.F,v 1.1 2004-07-21 16:24:36 bert + hnd_jkwrys.F,v 1.1 2004-07-21 16:24:36 bert + hnd_giaxyz.F,v 1.3 2007-10-15 23:37:24 bert + hnd_dervxyz.F,v 1.2 2004-12-03 22:36:10 bert + hnd_ddtxyz.F,v 1.3 2004-07-21 16:24:33 bert + hnd_root5.F,v 1.2 2004-07-21 16:24:36 bert + hnd_giaos10.F,v 1.2 2004-12-03 22:36:10 bert + hnd_stvintdd.F,v 1.9 2004-12-03 22:36:11 bert + hnd_vstat.F,v 1.5 2004-12-03 22:36:11 bert + hnd_terminate.F,v 1.2 1999-01-22 19:01:17 windus + hnd_hlf_ij.F,v 1.5 2004-07-22 16:31:41 edo + hnd_whermt.fh,v 1.3 2004-12-03 22:36:11 bert + hnd_hlfd_ij.F,v 1.7 2004-07-22 16:31:41 edo + hnd_herxyz.F,v 1.2 2007-08-24 17:27:15 d3p852 + hnd_root4.F,v 1.2 2004-07-21 16:24:36 bert + hnd_set_acc.F,v 1.2 1999-01-22 19:01:17 windus + hnd_giao_2emem.F,v 1.2 2007-10-15 23:37:24 bert + hnd_deriaj.F,v 1.2 2004-07-21 16:24:34 bert + hnd_stvintd.F,v 1.6 2004-12-03 22:36:11 bert + hnd_dso.F,v 1.2 2007-08-24 17:27:15 d3p852 + hnd_rys.fh,v 1.3 2004-07-21 16:24:36 bert + sp1111.F,v 1.5 1997-03-04 06:06:15 d3e129 + spgeom.fh,v 1.1 1995-12-15 21:53:04 d3g681 + qout70.F,v 1.1 1994-04-06 23:52:02 d3e129 + ginf.fh,v 1.1 1994-04-06 23:51:54 d3e129 + pgeom.fh,v 1.2 1994-07-15 18:53:23 d3g681 + sp0011.F,v 1.4 1997-03-04 06:06:14 d3e129 + init70.F,v 1.3 1994-08-15 04:47:55 d3e129 + init70.F,v 1.3 1994-08-15 04:47:55 d3e129 + sp0001.F,v 1.4 1997-03-04 06:06:13 d3e129 + qgeom.fh,v 1.1 1994-04-06 23:52:01 d3e129 + picon.fh,v 1.1 1994-04-06 23:52:00 d3e129 + sinfo.F,v 1.6 2003-10-17 22:54:05 carlfahl + shllfo.fh,v 1.2 1994-07-15 18:53:24 d3g681 + tabgen.f,v 1.3 2000-05-05 20:41:51 edo + sp0111.F,v 1.4 1997-03-04 06:06:14 d3e129 + maxc.fh,v 1.2 1994-07-15 18:53:22 d3g681 + miscg.fh,v 1.1 1994-04-06 23:51:57 d3e129 + sp0000.F,v 1.5 1997-03-04 06:06:13 d3e129 + auxvar.fh,v 1.1 1994-04-06 23:51:49 d3e129 + sp0101.F,v 1.4 1997-03-04 06:06:14 d3e129 + const.fh,v 1.2 1994-07-15 18:53:21 d3g681 + genr70.F,v 1.8 2003-11-22 01:22:14 mhackler + hfefi.f,v 1.4 1994-06-08 22:39:52 d3e129 + hf2d_2b.F,v 1.3 2000-10-25 22:50:04 windus + hf1PRtoAB.f,v 1.5 1995-06-30 18:52:15 d3h449 + hf2d_all.F,v 1.2 2000-10-25 22:50:05 windus + hfdkei.f,v 1.2 1994-05-24 21:51:35 d3e129 + hf2QStoCD.f,v 1.5 1995-06-30 18:52:20 d3h449 + hf2d_3a2b.F,v 1.3 2000-10-25 22:50:04 windus + hf2d.F,v 1.15 2000-10-25 22:50:04 windus + hf2d_2a.F,v 1.3 2000-10-25 22:50:04 windus + hfderi.F,v 1.4 2007-02-19 18:17:39 edo + hfd2oi.f,v 1.2 1994-05-24 21:51:32 d3e129 + hf1d.F,v 1.12 2000-10-25 22:50:04 windus + hf2d_2a2b.F,v 1.3 2000-10-25 22:50:04 windus + hfd3oi.F,v 1.2 2000-10-25 22:50:05 windus + hf2PRtoAB.f,v 1.6 1995-06-30 18:52:20 d3h449 + hfdnai.f,v 1.2 1994-05-24 21:51:37 d3e129 + hf2d_3a.F,v 1.3 2000-10-25 22:50:04 windus + int_chk_sum.F,v 1.24 2004-05-17 22:55:07 edo + xlm_norm.org.F,v 1.2 1999-07-29 01:01:43 d3e129 + xlmcoeff.F,v 1.7 2007-10-15 23:39:11 bert + spherical.F,v 1.7 2007-10-15 23:39:11 bert + spherical.F,v 1.7 2007-10-15 23:39:11 bert + nmcoef2c.F,v 1.1 2003-10-17 22:20:55 carlfahl + testnat.f,v 1.2 1999-07-29 01:01:43 d3e129 + spcartP.fh,v 1.4 1997-11-07 01:46:08 d3e129 + int_norm_2c.F,v 1.9 2007-10-15 23:39:11 bert + xlm_norm.F,v 1.5 2007-10-15 23:39:11 bert + int_norm.F,v 1.12 2003-10-17 22:53:46 carlfahl + int_spcart.F,v 1.40 2007-10-15 23:39:11 bert + do_chk_sum.F,v 1.11 2003-10-17 22:53:46 carlfahl + nmcoef.F,v 1.3 2004-09-20 23:21:55 edo + int_spcart2.F,v 1.7 2007-10-15 23:39:11 bert + intb_chk_sum.F,v 1.8 2003-10-17 22:53:46 carlfahl + int_pxvp_ga.F,v 1.3 2003-10-17 22:53:48 carlfahl + int_1edk_ga.F,v 1.29 2005-10-24 21:04:08 edo + int_1edkso_ga.F,v 1.3 2005-10-24 21:04:08 edo + dk_input.F,v 1.12 2003-10-17 22:53:48 carlfahl + bas_create_uncont.F,v 1.16 2007-03-01 22:14:14 bert + dkdiv_energy.F,v 1.6 2003-10-17 22:53:48 carlfahl + rel_input.F,v 1.16 2008-05-13 20:38:04 niri + hfkei.f,v 1.6 2004-07-22 16:31:41 edo + hferi_gen.F,v 1.1 2003-10-17 22:19:31 carlfahl + hfmkr_6.F,v 1.2 1994-09-22 13:35:07 d3e129 + hfmkr_7.F,v 1.2 1994-09-22 13:35:09 d3e129 + hfabc.f,v 1.2 1994-04-04 20:31:03 d3e129 + int_order.fh,v 1.3 2004-07-21 16:09:39 bert + hfnai_er.F,v 1.1 1999-08-20 18:41:35 d3e129 + hfmkr_5.F,v 1.2 1994-09-22 13:35:06 d3e129 + hfmkr_1.F,v 1.2 1994-09-22 13:35:00 d3e129 + hfreord_pq.f,v 1.1 1995-03-28 20:12:21 d3e129 + hf1.F,v 1.21 2004-07-22 16:31:41 edo + hfmkr_8.F,v 1.3 1994-12-28 20:11:07 og845 + hfmke.F,v 1.3 1996-07-11 22:21:25 d3e129 + hfset.F,v 1.2 1996-01-17 22:03:53 d3e129 + hf3pot.F,v 1.5 2003-10-17 22:54:02 carlfahl + hferi.F,v 1.4 2005-05-26 00:26:01 edo + hfmkr_3.F,v 1.2 1994-09-22 13:35:03 d3e129 + hf1mkr.f,v 1.4 1999-10-26 21:51:31 mg201 + hfnai.f,v 1.10 2004-09-07 20:06:34 edo + hf3mkr.f,v 1.3 1996-10-18 22:05:08 d3e129 + matchNxyz.F,v 1.3 2003-10-17 22:54:02 carlfahl + hf2mkr.F,v 1.2 2008-10-23 17:36:58 niri + hfmkr_2.F,v 1.2 1994-09-22 13:35:02 d3e129 + hf_print.f,v 1.3 1998-10-29 23:31:49 d3e129 + int_order.F,v 1.4 2004-07-21 16:09:39 bert + hfctr3.f,v 1.2 1994-04-04 20:31:04 d3e129 + showxyz.F,v 1.3 1995-02-02 23:08:42 d3g681 + hf1_er.F,v 1.3 2000-10-25 22:50:06 windus + defNxyz.F,v 1.3 1996-07-13 00:10:32 d3e129 + hf2oi.f,v 1.7 2002-07-13 21:16:54 edo + hf1mke3.f,v 1.5 2004-07-22 16:31:41 edo + igamma.F,v 1.12 2004-07-22 16:31:41 edo + hf2.F,v 1.24 2003-10-17 22:54:02 carlfahl + hfmkr.F,v 1.6 1996-10-11 10:13:01 d3e129 + sh_order.fh,v 1.4 2004-12-03 22:36:52 bert + hf1_tran.F,v 1.3 2000-04-27 22:46:03 mg201 + hf3PEabc.F,v 1.1 2003-10-17 22:18:22 carlfahl + getNxyz.F,v 1.2 2002-07-31 16:23:11 edo + hfmkr_4.F,v 1.2 1994-09-22 13:35:04 d3e129 + hfmkr_9.F,v 1.3 1994-12-28 20:11:11 og845 + hf1set3.F,v 1.1 1994-08-12 00:43:29 d3e129 + hf3OIs.f,v 1.5 2008-02-01 17:18:15 jhammond + ecp_nwc.fh,v 1.4 1999-07-29 01:03:34 d3e129 + ecp_locint1.F,v 1.5 2008-01-18 21:57:55 bert + ecp_t2_ghq.F,v 1.1 2003-10-17 22:16:35 carlfahl + ecp_grad_b.F,v 1.4 1996-10-18 23:28:42 mg201 + ecp_so_ang.F,v 1.6 2000-05-18 20:11:02 mg201 + ecp_t2_p4pow.F,v 1.1 2008-01-18 21:57:54 bert + int_ecp.F,v 1.33 2008-06-17 19:53:32 bert + ecp_bessel.f,v 1.2 1996-10-11 16:47:47 d3e129 + ecp_t2_p3pow.F,v 1.1 2008-01-18 21:57:54 bert + ecp_ind_var.f,v 1.4 2000-11-22 23:37:38 edo + ecp_t1_Q3asy.F,v 1.1 2008-01-18 21:57:54 bert + test_drive.F,v 1.2 1999-07-29 01:03:35 d3e129 + ecp_bess_asy.F,v 1.3 2000-05-16 21:48:23 windus + ecp_up_k.f,v 1.2 1996-10-11 16:48:00 d3e129 + ecp_cart_xpd.F,v 1.2 2004-07-22 16:31:41 edo + ecp_matpi.F,v 1.3 2003-10-17 22:53:51 carlfahl + ecp_integral.F,v 1.22 2008-01-18 22:31:10 bert + ecp_t1_Q0asy.F,v 1.1 1996-10-16 22:58:36 mg201 + ecp_t2_init0.f,v 1.6 1999-07-29 01:03:34 d3e129 + ecp_t1_Q2int.F,v 1.1 1996-10-16 22:49:23 mg201 + ecp_skipint.F,v 1.2 2000-04-13 20:52:11 mg201 + ecp_init_c2s.F,v 1.1 2003-10-17 22:12:57 carlfahl + ecp_s2ccoef.f,v 1.2 1996-10-11 16:47:54 d3e129 + ecp_int2.F,v 1.15 2008-01-18 21:57:55 bert + ecp_local2.F,v 1.8 2004-07-22 16:31:41 edo + ecp_gradient.F,v 1.19 2008-01-18 21:57:55 bert + ecp_down_m.f,v 1.1 1996-09-30 19:29:22 d3e129 + ecp_s2cnorm.F,v 1.1 2003-10-17 22:14:52 carlfahl + ecp_t2_init1.f,v 1.7 1999-07-29 01:03:35 d3e129 + ecp_cstrans.F,v 1.1 2003-10-17 22:11:15 carlfahl + ecp_t1_Q3pow.F,v 1.1 2008-01-18 21:57:54 bert + ecp_c2slower.f,v 1.1 1996-09-30 19:29:19 d3e129 + ecp_local1.F,v 1.4 2003-10-17 22:53:51 carlfahl + ecp_c2snorm.F,v 1.1 2003-10-17 22:07:31 carlfahl + ecp_t1_Q4int.F,v 1.1 2008-01-18 21:57:54 bert + ecp_3j_prod.f,v 1.5 1997-05-22 23:52:50 mg201 + ecp_gaussq.f,v 1.2 1996-10-11 16:47:50 d3e129 + ecp_hessian.F,v 1.14 2008-01-18 21:57:55 bert + ecp_matpr.F,v 1.3 2003-10-17 22:53:51 carlfahl + ecp_t2_init2.F,v 1.1 1996-10-16 22:30:09 mg201 + ecp_contract.f,v 1.2 1996-10-11 16:47:49 d3e129 + ecp_int0.F,v 1.12 2004-07-22 16:31:41 edo + ecp_int1.F,v 1.11 2003-10-17 22:53:51 carlfahl + ecp_angint.f,v 1.2 1996-10-11 16:47:46 d3e129 + ecp_t1_Q1pow.F,v 1.2 2003-10-17 22:53:51 carlfahl + ecp_c2srecur.f,v 1.1 1996-09-30 19:29:20 d3e129 + ecp_t1_Q0pow.F,v 1.2 2003-10-17 22:53:51 carlfahl + ecp_sph_tens.f,v 1.6 1999-03-05 22:54:14 mg201 + ecp_radint2.F,v 1.6 2008-01-18 21:57:55 bert + ecp_t2_init3.f,v 1.1 2008-01-18 21:57:54 bert + ecp_t2_p1pow.F,v 1.7 2003-02-12 20:18:33 bert + ecp_t2_init4.f,v 1.1 2008-01-18 21:57:54 bert + ecp_t1_Q3int.F,v 1.1 2008-01-18 21:57:54 bert + ecp_t1_Q0int.F,v 1.3 1999-06-08 22:24:34 d3e129 + ecp_t1_Q1asy.F,v 1.1 1996-10-16 22:58:38 mg201 + ecp_radint1.F,v 1.6 2008-01-18 21:57:55 bert + ecp_t2_p0pow.F,v 1.8 2003-02-12 20:18:33 bert + ecp_angrad.f,v 1.1 1996-09-30 19:29:18 d3e129 + ecp_local0.F,v 1.4 2004-07-22 16:31:41 edo + ecp_grad_a.F,v 1.3 1996-10-18 22:22:21 mg201 + ecp_bess_pow.f,v 1.2 1996-10-11 16:47:47 d3e129 + ecp_t1_Q1int.F,v 1.3 1999-06-08 22:24:34 d3e129 + ecp_init_con.F,v 1.3 2000-04-13 20:37:27 mg201 + ecp_radint0.F,v 1.4 1997-12-24 01:36:41 mg201 + intgrl_input.F,v 1.2 2003-10-17 22:53:36 carlfahl + rel_nwc.fh,v 1.2 1999-12-30 22:00:32 mg201 + rel_LLSSd.F,v 1.3 2003-10-17 22:54:09 carlfahl + rel_SSLL.F,v 1.7 2003-10-17 22:54:09 carlfahl + int_rel_init.F,v 1.6 2003-11-22 01:26:01 mhackler + rel_2e4cd_sf.F,v 1.2 2003-10-17 22:54:09 carlfahl + rel_consts.fh,v 1.3 1999-07-29 01:05:02 d3e129 + rel_2e4c_sf.F,v 1.5 2003-10-17 22:54:09 carlfahl + rel_SSLLd.F,v 1.3 2003-10-17 22:54:09 carlfahl + rel_pvp.F,v 1.5 2003-10-17 22:54:09 carlfahl + rel_oneld.F,v 1.5 2003-10-17 22:54:09 carlfahl + rel_mpole.F,v 1.2 2003-10-17 22:54:09 carlfahl + rel_pot.F,v 1.13 2004-12-03 22:37:35 bert + rel_SSSSd.F,v 1.4 2003-10-17 22:54:09 carlfahl + rel_onel.F,v 1.12 2003-10-17 22:54:09 carlfahl + rel_init_con.F,v 1.4 1999-12-30 22:01:33 mg201 + rel_LLSS.F,v 1.8 2003-10-17 22:54:09 carlfahl + dmd_input.F,v 1.8 2003-10-17 22:54:09 carlfahl + rel_SSSS.F,v 1.10 2003-10-17 22:54:09 carlfahl + rel_pot2.F,v 1.6 2004-12-03 22:37:35 bert + + module atomscf + --------------- + atscf_ecp.F,v 1.13 2008-01-18 22:00:07 bert + starcd.F,v 1.4 2003-10-17 22:54:15 carlfahl + tramad.F,v 1.2 1995-02-02 23:09:18 d3g681 + teigd.F,v 1.4 2000-10-23 23:37:44 windus + oeigd.F,v 1.2 1995-02-02 23:09:03 d3g681 + datoms.F,v 1.28 2009-01-13 20:33:41 bert + jacod.F,v 1.5 2000-10-25 22:50:07 windus + printbasis.F,v 1.3 1995-02-02 23:09:09 d3g681 + cmergd.F,v 1.2 1995-02-02 23:08:49 d3g681 + hamild.F,v 1.2 1995-02-02 23:08:59 d3g681 + orderd.F,v 1.3 2004-03-15 22:26:49 edo + guess_mem.F,v 1.3 1995-02-02 23:08:58 d3g681 + atcond.F,v 1.10 2007-11-13 22:15:58 bert + outpud.F,v 1.2 1995-02-02 23:09:06 d3g681 + densid.F,v 1.3 1996-03-29 04:53:16 d3e129 + shalfd.F,v 1.6 2006-01-03 21:02:59 edo + osatod.F,v 1.2 1995-02-02 23:09:05 d3g681 + denmad.F,v 1.3 1996-03-29 04:53:14 d3e129 + denat.F,v 1.19 2007-11-13 22:15:59 bert + tracd.F,v 1.2 1995-02-02 23:09:16 d3g681 + cguess.fh,v 1.9 2006-01-12 00:29:48 edo + densid_z.F,v 1.4 2003-10-17 22:54:15 carlfahl + atomd.F,v 1.16 2009-01-13 20:33:41 bert + atomz.fh,v 1.2 1999-07-14 00:28:49 d3e129 + trafsd.F,v 1.2 1995-02-02 23:09:17 d3g681 + writel.F,v 1.2 1995-02-02 23:09:19 d3g681 + pdfded.F,v 1.2 1995-02-02 23:09:08 d3g681 + creded.F,v 1.10 1999-06-07 23:45:18 d3e129 + square.F,v 1.2 1995-02-02 23:09:11 d3g681 + atscf_atscf.F,v 1.8 2007-11-13 22:15:58 bert + + module ddscf + ------------- + movecs_proj.F,v 1.21 2005-07-21 01:58:04 edo + scf_movecs.F,v 1.11 2003-10-17 22:54:33 carlfahl + scf.F,v 1.71 2008-09-02 14:59:09 jhammond + uhf_hessv.F,v 1.10 2003-10-17 22:54:33 carlfahl + fock_get_blk.F,v 1.2 2003-10-17 22:54:32 carlfahl + fock_get_blk.F,v 1.2 2003-10-17 22:54:32 carlfahl + crohf.fh,v 1.3 2004-07-21 16:35:24 bert + schwarz_atom.F,v 1.4 1995-02-02 23:12:10 d3g681 + movecs_phase.F,v 1.3 2003-10-17 22:54:33 carlfahl + movecs_pr_anal.F,v 1.17 2008-11-26 17:07:09 bert + fock_2e_cam.F,v 1.2 2009-01-16 06:29:03 niri + rohf_rotate.F,v 1.5 2003-10-17 22:54:33 carlfahl + rohf_h1e3.F,v 1.1 2006-11-16 18:22:55 jochen + cint2efile.fh,v 1.16 1999-09-01 21:48:07 d3g681 + fock_2e_b.F,v 1.13 2003-10-17 22:54:32 carlfahl + cfockmul.fh,v 1.4 2000-07-14 23:47:57 bert + rohf_hxx.F,v 1.6 2003-10-17 22:54:33 carlfahl + fock_2e_file.F,v 1.12 2003-10-17 22:54:32 carlfahl + fock_2e_a.F,v 1.28 2003-10-17 22:54:32 carlfahl + fock_2e_a.F,v 1.28 2003-10-17 22:54:32 carlfahl + riscf.fh,v 1.2 1996-02-07 00:41:24 vg038 + crhf.fh,v 1.2 1995-02-02 23:11:31 d3g681 + fock_2e.F,v 1.31 2009-01-16 05:32:29 niri + fock_2e_cdf.F,v 1.2 1996-07-12 01:55:49 d3g681 + rohf_nr_sol.F,v 1.30 2003-10-17 22:54:33 carlfahl + fock_2e_slab.F,v 1.2 1996-10-10 20:32:02 d3g681 + riscf_tidy.F,v 1.7 2003-10-17 22:54:33 carlfahl + cuhf.fh,v 1.3 2004-12-03 22:39:55 bert + fock_2e_task.F,v 1.34 2005-12-15 21:39:16 edo + rohf_h1e.F,v 1.6 2003-10-17 22:54:33 carlfahl + rohf_hessv3.F,v 1.6 2009-01-22 02:06:13 niri + rohf_hessv3.F,v 1.6 2009-01-22 02:06:13 niri + rohf_hessv3.F,v 1.6 2009-01-22 02:06:13 niri + riscf_trans.F,v 1.9 2004-09-07 06:11:22 windus + riscf_init.F,v 1.16 2003-10-17 22:54:33 carlfahl + rohf_k2cf.F,v 1.13 2003-10-17 22:54:33 carlfahl + fock_j_fit.F,v 1.4 2003-10-17 22:54:32 carlfahl + fock_j_fit.F,v 1.4 2003-10-17 22:54:32 carlfahl + rohf.F,v 1.44 2003-10-17 22:54:33 carlfahl + rohf_jkfac.F,v 1.2 2009-01-16 05:32:29 niri + fock_densc.F,v 1.3 1996-08-19 15:18:06 d3g681 + scf_get_info.F,v 1.61 2004-09-08 23:56:39 edo + mull_pop.F,v 1.16 2003-10-17 22:54:33 carlfahl + schwarz_tidy.F,v 1.4 2003-10-17 22:54:33 carlfahl + fock_2e_c.F,v 1.7 1995-12-04 22:28:58 rg240 + fock_2e_c.F,v 1.7 1995-12-04 22:28:58 rg240 + print_aoints.F,v 1.3 2003-10-17 22:54:33 carlfahl + uhf_hessv2.F,v 1.6 2009-01-16 05:32:29 niri + cscf.fh,v 1.13 2002-04-08 19:52:06 edo + rohf_precon.F,v 1.12 1998-08-26 16:24:56 d3g681 + comp4_ext.F,v 1.2 1996-06-27 22:42:26 d3g681 + ga_atom_blk.F,v 1.9 2003-10-21 23:51:25 edo + cscfps.fh,v 1.13 1997-04-25 00:00:46 d3g681 + fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl + fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl + fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl + fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl + fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl + fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl + fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl + fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl + fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl + fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl + fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl + fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl + fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl + fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl + fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl + fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl + fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl + fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl + fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl + fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl + fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl + fock_2e_lab.F,v 1.13 2003-10-17 22:54:32 carlfahl + schwarz_max.F,v 1.2 1995-02-02 23:12:12 d3g681 + int_1e_ga.F,v 1.39 2005/04/08 06:29:10 marat + rhf_dens_mo.F,v 1.16 2005-10-27 00:12:45 edo + comp4_insert.F,v 1.8 1997-09-17 23:53:17 d3g681 + uhf.F,v 1.69 2009-01-16 05:32:29 niri + uhf.F,v 1.69 2009-01-16 05:32:29 niri + uhf.F,v 1.69 2009-01-16 05:32:29 niri + uhf.F,v 1.69 2009-01-16 05:32:29 niri + uhf.F,v 1.69 2009-01-16 05:32:29 niri + scf_lindep.F,v 1.6 2005-10-27 00:12:45 edo + riscf_fock.F,v 1.14 2003-10-17 22:54:33 carlfahl + cint1cache.fh,v 1.2 1997-11-07 11:35:08 d3e129 + scf_sym_adap.F,v 1.7 2003-10-17 22:54:33 carlfahl + fock_scale.F,v 1.1 1995-12-13 01:25:11 d3g681 + rohf_h2e.F,v 1.9 2003-10-17 22:54:33 carlfahl + ao_replicated.F,v 1.44 2005-12-15 21:39:16 edo + fock_2e_rep.F,v 1.2 1997-11-07 11:35:10 d3e129 + cschwarz.fh,v 1.2 1995-02-02 23:11:33 d3g681 + localize.F,v 1.12 2003-10-21 23:51:25 edo + cosmo.fh,v 1.3 2004-07-23 21:22:35 bert + fudge.fh,v 1.3 1999-07-29 00:53:57 d3e129 + pottimes.fh,v 1.2 1999-07-29 00:53:57 d3e129 + vsint.orig.f,v 1.2 1999-07-29 00:53:58 d3e129 + vsint.f,v 1.4 2000-10-25 22:50:09 windus + canlfit.fh,v 1.4 1999-07-29 00:53:56 d3e129 + fastj_range.f,v 1.2 1999-07-29 00:53:57 d3e129 + testfmm.F,v 1.4 2003-10-21 23:51:26 edo + gauleg.f,v 1.2 1999-07-29 00:53:57 d3e129 + fmmP.fh,v 1.3 1999-07-29 00:53:57 d3e129 + newfmm.F,v 1.3 2003-10-17 22:54:37 carlfahl + numbers.f,v 1.2 1999-07-29 00:53:57 d3e129 + fastj.F,v 1.15 2003-10-21 23:51:25 edo + newtestfmm.F,v 1.3 2003-10-17 22:54:37 carlfahl + cart_trans.F,v 1.1 2003-10-20 17:53:35 edo + cheby.F,v 1.1 2003-10-17 22:03:15 carlfahl + xlm.fh,v 1.4 1999-07-29 00:53:58 d3e129 + anlfit.F,v 1.11 2006-03-08 05:02:03 d3j191 + testsolver.F,v 1.6 2003-10-17 22:54:37 carlfahl + testcheby.f,v 1.2 1999-07-29 00:53:58 d3e129 + sint.f,v 1.3 2000-10-25 22:50:09 windus + potential.F,v 1.8 2003-10-17 22:54:37 carlfahl + pot_shell.F,v 1.14 2003-10-17 22:54:37 carlfahl + xlm_poles.F,v 1.15 2003-10-17 22:54:37 carlfahl + fastj_direct.F,v 1.8 2003-10-17 22:54:37 carlfahl + fmm.F,v 1.8 2003-10-21 23:51:26 edo + testcarttrans.f,v 1.3 1999-07-29 00:53:58 d3e129 + solver.F,v 1.6 2003-10-17 22:54:37 carlfahl + riscf_list.F,v 1.9 1996-10-03 23:54:45 vg038 + ao_fock_2e.F,v 1.19 2003-10-17 22:54:32 carlfahl + rohf_diis.F,v 1.22 2005-10-27 00:12:45 edo + rohf_shift.F,v 1.7 2003-10-17 22:54:33 carlfahl + schwarz_init.F,v 1.21 2003-10-17 22:54:33 carlfahl + comp4_bins.F,v 1.7 1996-06-27 22:42:24 d3g681 + rohf_step.F,v 1.6 2003-10-17 22:54:33 carlfahl + matrix_exp.F,v 1.12 2003-10-17 22:54:33 carlfahl + ga_cont_blk.F,v 1.2 2003-10-17 22:54:32 carlfahl + fock_labscal.F,v 1.1 1995-12-13 01:25:09 d3g681 + rhf_fock.F,v 1.2 2003-10-17 22:54:33 carlfahl + cint2esave.fh,v 1.3 2000-08-01 18:04:30 d3g681 + rhf_fock_2e.F,v 1.18 2000-04-27 21:00:03 zzhang + ga_orth_mos.F,v 1.4 2003-10-17 22:54:32 carlfahl + int2e_file.F,v 1.57 2003-12-25 17:10:05 edo + int_dip_ga.F,v 1.3 2003-10-17 22:54:33 carlfahl + int_qdr_ga.F,v 1.3 2003-10-17 22:54:33 carlfahl + riscf_dovecs.F,v 1.1 1995-12-29 02:04:12 vg038 + rohf_canon.F,v 1.12 2005-10-27 00:12:45 edo + schwarz_pr.F,v 1.1 1995-12-13 01:26:16 d3g681 + rohf_fock.F,v 1.23 2009-01-16 05:32:29 niri + rohf_hessv2.F,v 1.15 2009-01-16 05:32:29 niri + rohf_hessv2.F,v 1.15 2009-01-16 05:32:29 niri + rohf_hessv2.F,v 1.15 2009-01-16 05:32:29 niri + fock_2e_et.F,v 1.7 2003-10-17 22:54:32 carlfahl + riscf_square.F,v 1.4 2004-09-07 06:11:22 windus + ga_mat_to_vec.F,v 1.6 2003-10-21 23:51:25 edo + do_riscf.F,v 1.1 1995-12-29 02:04:10 vg038 + rohf_dens.F,v 1.2 1997-11-07 11:35:16 d3e129 + print_integ.F,v 1.2 1996-05-14 18:00:04 d3g681 + rohf_lagr.F,v 1.8 2003-10-17 22:54:33 carlfahl + fock_upd_blk.F,v 1.2 2003-10-17 22:54:32 carlfahl + fock_upd_blk.F,v 1.2 2003-10-17 22:54:32 carlfahl + rohf_hscale.F,v 1.7 2006-11-16 18:22:55 jochen + rohf_hscale.F,v 1.7 2006-11-16 18:22:55 jochen + scf_input.F,v 1.11 2003-10-17 22:54:33 carlfahl + vectors.F,v 1.56 2005/12/08 01:15:42 edo + movecs_rotate.F,v 1.16 2005-12-07 05:34:57 edo + movecs_rotate.F,v 1.16 2005-12-07 05:34:57 edo + movecs_rotate.F,v 1.16 2005-12-07 05:34:57 edo + scf_sym_scr.F,v 1.7 2003-10-17 22:54:33 carlfahl + cskeleton.fh,v 1.2 1995-02-02 23:11:34 d3g681 + fock_xc.F,v 1.33 2005-10-07 19:48:04 edo + movecs_lock.F,v 1.8 2003-10-17 22:54:33 carlfahl + scf_pstat.F,v 1.27 2003-10-17 22:54:33 carlfahl + rohf_wrap.F,v 1.22 2006-11-16 18:22:55 jochen + rohf_wrap.F,v 1.22 2006-11-16 18:22:55 jochen + rohf_wrap.F,v 1.22 2006-11-16 18:22:55 jochen + rohf_wrap.F,v 1.22 2006-11-16 18:22:55 jochen + rohf_wrap.F,v 1.22 2006-11-16 18:22:55 jochen + rohf_wrap.F,v 1.22 2006-11-16 18:22:55 jochen + rohf_wrap.F,v 1.22 2006-11-16 18:22:55 jochen + rohf_wrap.F,v 1.22 2006-11-16 18:22:55 jochen + vectors_inp.F,v 1.16 2006-08-10 16:11:10 bert + scf_vec_guess.F,v 1.52 2005-07-19 17:14:10 bert + multipole.F,v 1.11 2003-10-17 22:54:33 carlfahl + movecs_frag.F,v 1.13 2006-08-07 16:28:47 bert + riscf_io.F,v 1.7 2003-10-17 22:54:33 carlfahl + schwarz_sh.F,v 1.1 1995-12-13 01:26:18 d3g681 + cfock.fh,v 1.17 1996-09-19 01:09:15 d3g681 + rohf_fock2g.F,v 1.8 1998-08-26 16:24:56 d3g681 + schwarz.fh,v 1.3 1995-11-02 21:27:41 gg502 + int2e_balance.F,v 1.9 2009-03-09 23:10:52 d3p307 + + module gradients + ----------------- + gradients.F,v 1.30 2003-12-12 22:50:05 marat + grad_store.F,v 1.6 2003-10-17 22:55:09 carlfahl + grad_force.F,v 1.68 2008-12-06 23:11:10 niri + grad_dens.F,v 1.13 2003/10/17 22:55:09 carlfahl + ga_reorder.F,v 1.5 2003-10-17 22:55:08 carlfahl + grad_inp.F,v 1.2 2003-10-17 22:55:09 carlfahl + grad1.F,v 1.17 2008-04-22 22:00:19 niri + grad1.F,v 1.17 2008-04-22 22:00:19 niri + scf_gradient.F,v 1.9 2003-10-17 22:55:09 carlfahl + grad_getdens.F,v 1.6 2003-10-17 22:55:09 carlfahl + grad2.F,v 1.33 2003-10-17 22:55:09 carlfahl + + module moints + -------------- + moints_semi.F,v 1.64 2008-08-14 16:19:05 bert + atwtest.F,v 1.7 2003-10-17 22:55:26 carlfahl + moints_gsh1.F,v 1.12 2003-10-17 22:55:26 carlfahl + direct_mp2.F,v 1.52 2009-02-07 20:59:19 jhammond + crayio.c,v 1.3 1997-11-04 09:58:01 d3e129 + moints_1e.F,v 1.2 1997-11-04 09:58:01 d3e129 + moints_dbg.F,v 1.13 1997-11-04 09:58:03 d3e129 + cmointsbuf.fh,v 1.2 1997-11-04 09:58:00 d3e129 + moints_full.F,v 1.29 2003-10-17 22:55:26 carlfahl + moints_cutil.c,v 1.9 2000-05-09 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zora_getv.F,v 1.3 2009-01-15 01:00:48 niri + xc_sic.F,v 1.18 2003-10-17 22:55:53 carlfahl + xc_xm05.F,v 1.1 2006-02-24 20:46:44 edo + xc_gill96.F,v 1.2 2000-05-05 01:57:27 bjohnson + xc_hcth.F,v 1.35 2008-09-29 20:25:06 edo + xc_hcth.F,v 1.35 2008-09-29 20:25:06 edo + xc_dirac.F,v 1.20 2009-02-18 02:34:15 niri + xc_cpkzb99.F,v 1.10 2008-12-02 19:27:23 niri + xc_perdew91.F,v 1.34 2003-02-20 01:24:36 pollack + xc_signf.F,v 1.6 2003-10-17 22:55:53 carlfahl + xc_atomblock.F,v 1.3 2007-11-16 22:34:36 edo + xc_tarad.F,v 1.7 2003-10-17 22:55:53 carlfahl + xc_vwn_2.F,v 1.6 2000-05-05 01:57:27 bjohnson + xc_lebedev.F,v 1.29 2003-10-17 22:55:53 carlfahl + xc_murakn.F,v 1.11 2000-03-07 02:02:39 edo + xc_eval_fnl.F,v 1.65 2009-02-18 02:34:15 niri + xc_vwn_4.F,v 1.6 2000-05-05 01:57:27 bjohnson + xc_op.F,v 1.4 2006-06-07 23:54:47 edo + xc_vwn_3.F,v 1.6 2000-05-05 01:57:27 bjohnson + xc_xvs98.F,v 1.1 2007/02/14 20:21:53 bert + localize_sic.F,v 1.8 2003-10-17 22:55:53 carlfahl + xc_spbe96.F,v 1.0 2009-08-14 15:54:00 swart + xc_xm06.F,v 1.1 2007/02/14 20:21:53 bert + xc_tabcd.F,v 1.27 2008-02-01 22:27:56 niri + xc_camxlsd.F,v 1.2 2009-02-18 06:12:48 niri + scat_mat.F,v 1.10 2007-07-10 21:43:02 niri + xc_camxpbe96.F,v 1.3 2008/12/09 01:42:28 niri + xc_vwn_5.F,v 1.6 2000-05-05 01:57:27 bjohnson + xc_ssbD_1.F,v 1.0 2009-08-14 19:38:00 swart + xc_sicutil.F,v 1.6 2003-10-17 22:55:53 carlfahl + xc_cMpbe96.F,v 1.4 2008-11-26 04:04:14 niri + xc_vwn_1.F,v 1.6 2000-05-05 01:57:26 bjohnson + xc_vdw.F,v 1.6 2008-10-02 17:27:35 edo + xc_fitv.F,v 1.21 2006-06-07 15:57:37 edo + xc_chktau.F,v 1.8 2009-01-27 01:01:02 niri + xc_dirac_screened.F,v 1.2 2003-10-17 22:55:53 carlfa + xc_kt1.F,v 1.0 2009-08-15 12:26:00 swart + xc_camb88.F,v 1.4 2008/12/06 23:08:58 niri + xc_replicated.F,v 1.34 2008-03-28 18:47:17 edo + xc_replicated.F,v 1.34 2008-03-28 18:47:17 edo + xc_lyp88.F,v 1.19 2001-06-22 21:25:36 edo + eumac.F,v 1.4 1995-12-19 20:14:44 og845 + xc_becke88.F,v 1.22 2003-03-06 20:52:58 edo + xc_rhogen.F,v 1.39 2008-03-28 18:47:17 edo + xc_sic_pert.F,v 1.13 2003-10-17 22:55:53 carlfahl + setACmat.F,v 1.17 2008-02-01 22:27:55 niri + xc_exso.F,v 1.14 2003-10-17 22:55:53 carlfahl + xc_vwn_1_rpa.F,v 1.6 2000-05-05 01:57:27 bjohnson + xc_att_xc.F,v 1.5 2009-02-18 06:12:48 niri + xc_perdew86.F,v 1.23 2005-07-08 00:25:21 edo + xc_xpw91.F,v 1.10 2007-11-13 15:37:00 edo + xc_lb94.F,v 1.5 2003-04-10 17:49:33 sohirata + xc_vdw.fh,v 1.2 2008-09-29 20:25:06 edo + xc_pw91lda.F,v 1.15 2009-01-20 18:27:40 niri + xc_optc.F,v 1.2 2003-10-17 22:55:53 carlfahl + xc_cs00.F,v 1.2 2003-04-14 20:50:58 sohirata + xc_fd.F,v 1.2 2003-10-17 22:55:53 carlfahl + xc_optx.F,v 1.3 2001-07-03 21:45:35 edo + xc_cm06.F,v 1.1 2007-02-14 20:21:53 bert + xc_xpw6.F,v 1.1 2006-02-24 20:46:44 edo + xc_xpw6.F,v 1.1 2006-02-24 20:46:44 edo + a_dist.F,v 1.13 2004-01-02 23:25:07 edo + qdist.F,v 1.5 1997-03-28 18:45:44 d3h449 + xc_xpbe96.F,v 1.10 2006-01-11 02:05:01 edo + xc_ctpss03.F,v 1.15 2008-12-02 19:27:28 niri + xc_cm05.F,v 1.1 2006-02-24 20:46:44 edo + xc_bc95.F,v 1.1 2006-02-24 20:46:44 edo + xc_kop.F,v 1.1 2006-01-06 23:39:30 edo + xc_xmpw91.F,v 1.8 2006-06-02 18:39:05 edo + xc_xmpw91.F,v 1.8 2006-06-02 18:39:05 edo + xc_xtpss03.F,v 1.6 2006-01-27 22:31:45 edo + xc_pbe96.F,v 1.13 2003-02-20 01:24:36 pollack + xc_xpkzb99.F,v 1.4 2006-02-04 00:46:20 edo + xc_cvs98.F,v 1.1 2007-02-14 20:21:53 bert + xc_ft97.F,v 1.7 2005-01-27 21:45:05 edo + xc_eval_basis.F,v 1.15 2006-06-07 22:28:37 edo + xc_chkgrad.F,v 1.38 2008-09-29 20:25:06 edo + nwdft.F,v 1.76 2008-11-11 00:40:27 niri + + module rimp2 + ------------- + pr_corr_map.F,v 1.2 2003-10-17 22:58:10 carlfahl + occ_ranges.F,v 1.1 1994-06-14 21:54:26 gg502 + xf3ci_step3.F,v 1.4 1997-04-01 03:43:35 gg502 + ga_by_shells.F,v 1.1 1995-12-13 01:36:45 d3g681 + rimp2_denom.F,v 1.5 2005-01-04 19:46:54 edo + eval_3ci.F,v 1.2 2003-10-17 22:58:10 carlfahl + rimp2_v_e2.F,v 1.30 2005-01-04 23:40:26 edo + rimp2_parm.F,v 1.7 2003-10-17 22:58:10 carlfahl + put_3cints.F,v 1.13 2003-10-17 22:58:10 carlfahl + mk_1d_shdist.F,v 1.1 1995-12-13 01:36:49 d3g681 + ftnio.fh,v 1.16 2008-10-23 20:20:28 d3p307 + stupid_e.F,v 1.1 1995-12-13 01:37:14 d3g681 + stupid_xf.F,v 1.3 1995-10-17 08:56:02 d3g681 + rimp2_timers.fh,v 1.3 1995-06-20 20:12:32 gg502 + sum_pairs.F,v 1.4 2005-01-04 19:46:54 edo + iamax.f,v 1.2 1995-12-16 21:06:33 gg502 + xf3ci_mem12.F,v 1.1 1994-10-31 17:26:06 gg502 + lnblnk.f,v 1.4 1995-12-16 21:06:36 gg502 + rimp2.F,v 1.50 2009-02-04 01:18:01 niri + max_v_diag.F,v 1.3 2003-10-17 22:58:10 carlfahl + open_3ci.F,v 1.11 2003-10-17 22:58:10 carlfahl + xf3ci_step12.F,v 1.17 2005-01-04 19:46:54 edo + rimp2_timers.F,v 1.7 2003-10-17 22:58:10 carlfahl + get_3cints.F,v 1.12 2003-10-17 22:58:10 carlfahl + panel_diag.f,v 1.1 1995-12-13 01:36:53 d3g681 + dgecop.F,v 1.6 2009-02-11 19:04:54 jhammond + close_3ci.F,v 1.7 2003-10-25 16:33:22 edo + xf3ci_s12b.F,v 1.3 2003-10-17 22:58:10 carlfahl + mk_v.F,v 1.2 1995-10-17 08:55:48 d3g681 + prog_report.F,v 1.3 1998-04-19 02:24:47 gg502 + rimp2_e_mem.F,v 1.6 2009-02-03 14:39:52 jhammond + xform_3cints.F,v 1.16 2003-10-17 22:58:10 carlfahl + xf3ci_s12a.F,v 1.2 2003-10-17 22:58:10 carlfahl + rimp2_xf.F,v 1.8 2003-10-17 22:58:10 carlfahl + + module stepper + --------------- + stpr_pmat.f,v 1.1 1994-06-24 20:42:37 d3e129 + stpr_putbck.f,v 1.1 1994-06-24 20:42:40 d3e129 + stpr_wrtsq.F,v 1.1 1994-10-26 23:26:14 d3e129 + stpr_chkhess.F,v 1.1 2003-10-17 22:35:29 carlfahl + cstprfiles.fh,v 1.3 1997-10-31 20:50:34 d3e129 + stpr_formup.F,v 1.2 2003-10-17 22:58:22 carlfahl + stpr_gen_aux.F,v 1.14 2006-02-08 16:30:51 windus + stpr_filenames.F,v 1.3 1997-10-31 20:50:35 d3e129 + stpr_save.F,v 1.5 1998-04-21 06:57:30 mdupuis + stpr_driver.F,v 1.11 1998-04-21 06:57:26 mdupuis + stpr_hmass.f,v 1.1 1994-06-24 20:42:25 d3e129 + stpr_cheker.F,v 1.9 2003-10-17 22:58:22 carlfahl + stpr_fndmde.F,v 1.3 1996-07-17 16:36:43 d3g681 + stpr_projec.f,v 1.1 1994-06-24 20:42:39 d3e129 + stpr_clean.fh,v 1.2 1996-06-22 00:54:12 d3e129 + distang.F,v 1.7 1997-12-01 21:50:33 d3e129 + stpr_readsq.F,v 1.1 1994-10-26 23:26:10 d3e129 + stpr_inP.fh,v 1.4 1998-04-21 06:57:28 mdupuis + read_genr.F,v 1.2 1999-07-08 19:11:01 d3e129 + stpr_mkstep.F,v 1.9 2003-10-17 22:58:22 carlfahl + stpr_cneed.f,v 1.1 1994-06-24 20:42:17 d3e129 + stpr_clnstp.F,v 1.2 1997-03-04 06:07:52 d3e129 + stpr_output.F,v 1.11 1999-01-15 19:51:50 d3e129 + stpr_walk.F,v 1.36 2003-10-17 22:58:22 carlfahl + stpr_matout.f,v 1.1 1994-06-24 20:42:30 d3e129 + stpr_place.F,v 1.2 1996-07-17 16:36:48 d3g681 + stpr_uprcase.f,v 1.1 1994-06-24 20:42:49 d3e129 + stpr_mgeom.f,v 1.3 1998-05-05 21:48:13 d3e129 + stpr_prntpd.f,v 1.1 1994-06-24 20:42:38 d3e129 + stpr_tprntd.f,v 1.1 1994-06-24 20:42:48 d3e129 + stpr_locate.f,v 1.1 1994-06-24 20:42:29 d3e129 + stpr_gh_at.F,v 1.26 2005-01-25 21:22:34 edo + stpr_mktri.f,v 1.1 1994-06-24 20:42:33 d3e129 + stepper_inp.F,v 1.6 2003-10-17 22:58:22 carlfahl + stpr_inihes.F,v 1.6 2003-10-17 22:58:22 carlfahl + stpr_stepcor.F,v 1.7 1998-09-28 18:44:26 windus + chow.fh,v 1.1 1994-06-24 20:42:11 d3e129 + stpr_sumstc.F,v 1.5 1998-01-09 15:25:38 d3e129 + stpr_gmass.f,v 1.1 1994-06-24 20:42:23 d3e129 + stpr_hesupd.F,v 1.3 2003-10-17 22:58:22 carlfahl + stpr_cross.f,v 1.1 1994-06-24 20:42:18 d3e129 + stpr_datestp.f,v 1.1 1995-12-12 20:18:42 d3e129 + stpr_stepper.f,v 1.5 1998-04-21 06:57:31 mdupuis + stpr_wlkchk.F,v 1.2 1997-03-26 18:19:12 d3h449 + stpr_partit.F,v 1.12 2003-10-17 22:58:22 carlfahl + stpr_setmass.f,v 1.1 1994-06-24 20:42:43 d3e129 + stpr_face.F,v 1.15 2003-10-17 22:58:22 carlfahl + + module driver + -------------- + coptopt.fh,v 1.14 2007-05-23 22:13:12 d3p307 + lbfgs_utils.F,v 1.2 2005-09-01 00:47:50 marat + lst_drv.F,v 1.9 2003-10-17 22:54:49 carlfahl + driver_input.F,v 1.13 2008-02-29 19:27:43 niri + oniom.F,v 1.13 2009-03-12 20:42:05 niri + lbfgs-b_driver.F,v 1.9 2007-05-23 22:13:55 d3p307 + opt_drv.F,v 1.118 2009-03-12 20:42:05 niri + + module optim + ------------- + neb.F,v 1.1 2004-02-11 02:37:09 marat + neb_utils.F,v 1.4 2005-10-01 05:46:27 marat + neb_drv.F,v 1.8 2005-10-03 00:38:47 marat + neb_input.F,v 1.1 2004-02-11 02:37:09 marat + bead_list.F,v 1.6 2005-10-03 00:07:18 marat + cgsopt.fh,v 1.14 2007/05/23 22:13:12 d3p307 + geomP.fh,v 1.31 2000/11/08 00:42:30 d3g681 + vib_hmass.F,v 1.5 2003/03/14 01:56:09 edo + cmepgs.fh,v 1.14 2007/05/23 22:13:12 d3p307 + mepgs_input.F,v 1.12 2005/07/27 23:05:13 marat + tropt_input.F,v 1.12 2005/07/27 23:05:13 marat + geomP.fh,v 1.31 2000/11/08 00:42:30 d3g681 + ctropt.fh,v 1.14 2007/05/23 22:13:12 d3p307 + + module cphf + ------------ + cphf_solve3.F,v 1.4 2009-02-19 22:13:05 niri + cphf_poliz.F,v 1.14 2003-10-17 22:54:30 carlfahl + mjdtest.F,v 1.6 2003-12-12 22:52:23 marat + cphf.F,v 1.10 2009-02-02 22:27:28 niri + cphf_solve.F,v 1.36 2008-08-25 21:04:35 niri + cphf_int_dbg.F,v 1.3 2003-10-17 22:54:30 carlfahl + cphf_solve4.F,v 1.2 2007-11-02 17:12:08 d3p307 + cphf_solve2.F,v 1.16 2008-08-25 21:04:36 niri + + module ccsd + ------------ + qdata.fh,v 2.3 1997-04-14 06:35:08 gg502 + ccsd_pampt3.F,v 2.16 2006-11-03 14:36:10 edo + ccsd_time.fh,v 2.2 1997-11-07 11:37:04 d3e129 + ccden_driver.F,v 2.4 2003-10-17 22:54:25 carlfahl + ccsd_zsig1.F,v 2.6 2003-10-17 22:54:25 carlfahl + ccsd_trpmo.F,v 2.3 2000/10/23 23:37:45 windus + ccsd.F,v 2.14 2008-05-16 17:56:59 bert + ccsd_mkt2.F,v 2.5 1997-10-18 20:14:35 d3g681 + ccsd_mktau_ga.F,v 2.4 2003-10-17 22:54:25 carlfahl + ccden_interm4.F,v 2.5 2009-02-07 02:05:58 windus + ccsd_tzintb.F,v 2.6 2003-10-17 22:54:25 carlfahl + ccsd_t2pm.F,v 2.20 2006/07/13 23:33:21 bert + aoccsd2.F,v 2.36 2009-02-07 02:05:57 windus + cputime.F,v 2.2 1997-06-05 17:39:31 gg502 + ccsd_sortmo.F,v 2.8 1997-11-14 19:25:45 d3g681 + ccsd_zitf.F,v 2.4 2003-10-17 22:54:25 carlfahl + ccden_2pdma.F,v 2.4 2009-02-07 02:05:58 windus + ccden_2pdma.F,v 2.4 2009-02-07 02:05:58 windus + ccden_2pdma.F,v 2.4 2009-02-07 02:05:58 windus + ccsd_aosig.F,v 2.8 2004-09-07 06:11:18 windus + ccsd_pdiis.F,v 2.10 2004-12-16 23:02:58 edo + ccsd_pzamp.F,v 2.7 2003-10-17 22:54:25 carlfahl + ccsd_trpdrv.F,v 2.10 2004-12-16 23:02:58 edo + qstat.F,v 2.9 2009-02-07 02:06:00 windus + ccsd_input.F,v 2.11 2006-02-08 21:06:00 bert + ccsd_tengy.F,v 2.1 2004-12-16 23:02:58 edo + moints_trp.F,v 2.18 2005/01/14 22:08:49 edo + ccden_interm2.F,v 2.7 2009-02-07 02:05:58 windus + ccden_interm2.F,v 2.7 2009-02-07 02:05:58 windus + ccsd_len.fh,v 2.2 1997-04-14 06:34:57 gg502 + ccsd_tzinta.F,v 2.4 2003-10-17 22:54:25 carlfahl + ccsd_driver.F,v 2.47 2009-02-07 02:05:59 windus + ccsd_data.fh,v 2.3 2007-08-24 17:29:25 d3p852 + ccsd_trpdrv.F,v 2.10 2004-12-16 23:02:58 edo + ccsd_rdtrpo.F,v 2.8 2003-10-17 22:54:25 carlfahl + geaxpy.f,v 2.2 1997-04-17 05:57:55 d3e129 + ccden_2pdmb.F,v 2.3 2003-10-17 22:54:25 carlfahl + ccsd_mem.F,v 2.2 2004-01-06 18:54:41 bert + ccden_1pdm.F,v 2.3 2003-10-17 22:54:24 carlfahl + ccsd_get_param.F,v 1.12 2004-03-19 01:03:11 bert + ccsd_zvecs.F,v 2.9 2009-02-07 02:06:00 windus + ccsd_aux.F,v 2.4 2006-06-09 00:04:14 edo + ccsd_trpdrv.F,v 2.10 2004-12-16 23:02:58 edo + rddcom.F,v 2.4 1997-04-14 06:35:08 gg502 + ccsd_mktau.f,v 2.2 1997-04-14 06:34:58 gg502 + ccsd_graddrv.F,v 2.9 2009-02-07 02:05:59 windus + ccsd_fsig2.F,v 2.3 1997-04-14 06:34:54 gg502 + ccsd_zsig2.F,v 2.9 2004-09-07 06:11:18 windus + ccsd_pstat.F,v 2.4 2006-02-08 21:06:00 bert + ccsdps.fh,v 2.3 2006-02-08 21:06:00 bert + ccsd_trpdrv_nb.F,v 2.10 2004-12-16 23:02:58 edo + ccsd_iterdrv2.F,v 2.27 2009-02-07 02:06:00 windus + ccsd_pampt2.F,v 2.13 2004-12-16 02:40:47 edo + ccsd_debug.fh,v 2.2 1997-04-14 06:34:53 gg502 + ccsd_z2pm.F,v 2.8 2004-12-16 23:02:58 edo + ccsd_itm.F,v 2.13 2004/12/16 02:40:47 edo + ccsd_fsig1.F,v 2.3 1997-04-14 06:34:54 gg502 + ccsd_itf.F,v 2.7 2003-10-17 22:54:25 carlfahl + ccsd_mktask.F,v 2.5 2003-10-17 22:54:25 carlfahl + + module vib + ----------- + vib_intense.F,v 1.7 2003-10-17 22:58:37 carlfahl + vib_wrtfreq.F,v 1.18 2004-05-11 23:39:06 edo + vib_istep.F,v 1.9 2005-06-03 23:54:51 marat + vib_callg.F,v 1.5 2003-10-17 22:58:37 carlfahl + vib_hmass.F,v 1.5 2003-03-14 01:56:09 edo + vib_bstr.F,v 1.3 1995-10-21 09:15:58 d3e129 + vib_bcalc.F,v 1.6 2005-07-26 23:51:56 edo + vib_clean.F,v 1.2 1995-10-21 09:16:05 d3e129 + vib_libe.F,v 1.4 2003-10-17 22:58:37 carlfahl + vib_dsquar.F,v 1.1 1995-07-29 23:19:27 d3e129 + vib_tors.F,v 1.6 2003-10-17 22:58:37 carlfahl + vib_vib.F,v 1.18 2003/10/17 22:58:38 carlfahl + vib_prdata.F,v 1.9 2003-10-17 22:58:37 carlfahl + vib_input.F,v 1.4 2005-08-16 23:34:05 windus + vib_gtors.F,v 1.3 2003-10-17 22:58:37 carlfahl + vib_eckart.F,v 1.7 2002-03-26 07:01:13 edo + vib_zmatin.F,v 1.3 1999-07-14 00:29:13 d3e129 + vib_cebdab.F,v 1.2 1995-10-21 09:16:03 d3e129 + vib_cross.F,v 1.3 1995-10-21 09:16:06 d3e129 + vib_wmatrix.F,v 1.2 1995-10-21 09:16:34 d3e129 + vib_prntpd.F,v 1.2 1995-10-21 09:16:18 d3e129 + vib_bend.F,v 1.3 2003-10-17 22:58:37 carlfahl + vib_nmass.F,v 1.4 1997-06-12 22:51:49 d3e129 + vib_rdinp.F,v 1.9 2003-10-17 22:58:37 carlfahl + vib_thermo.F,v 1.7 2003-10-17 22:58:37 carlfahl + vib_chkhess.F,v 1.4 1999-07-08 19:11:02 d3e129 + vib_setup.F,v 1.2 1995-10-21 09:16:24 d3e129 + vib_dtrngl.F,v 1.1 1995-07-29 23:19:28 d3e129 + vib_transp.F,v 1.2 1995-10-21 09:16:28 d3e129 + vib_bdiha5.F,v 1.3 1995-10-21 09:15:55 d3e129 + + module mcscf + ------------- + mcscf_fock.F,v 1.18 2003-10-17 22:55:21 carlfahl + mcscf_input.F,v 1.12 2004-09-08 23:56:41 edo + mcscf_debug.F,v 1.13 2003-10-17 22:55:21 carlfahl + mcscf_ohv2e.F,v 1.4 1996-06-17 18:59:06 rg240 + mcscf_etr.F,v 1.8 2003-10-17 22:55:21 carlfahl + mcscf_aux.F,v 1.32 2003-10-17 22:55:21 carlfahl + mcscf_prcnd.F,v 1.12 2003-10-17 22:55:21 carlfahl + mcscfprof.fh,v 1.2 1997-11-04 09:59:46 d3e129 + mcscf_ohvmo.F,v 1.5 2003-10-17 22:55:21 carlfahl + mcscf_hdiag.F,v 1.8 2003-10-17 22:55:21 carlfahl + detci_sigma.F,v 1.20 2005-06-03 21:46:11 bert + detci_diag.F,v 1.12 2000-10-23 15:52:25 windus + detci.fh,v 1.2 1997-11-04 09:59:48 d3e129 + detci_intf.F,v 1.28 2003-10-17 22:55:23 carlfahl + detci_dens.F,v 1.13 2004-09-07 06:11:38 windus + cdetcistats.fh,v 1.5 1997-11-04 09:59:48 d3e129 + detciP.fh,v 1.5 1997-11-04 09:59:49 d3e129 + cdetci.fh,v 1.7 1997-11-04 09:59:48 d3e129 + detci_driver.F,v 1.4 1997-11-04 09:59:51 d3e129 + symmdef.fh,v 1.2 1997-11-04 09:59:53 d3e129 + detci_spin.F,v 1.8 2002-01-30 01:11:34 windus + detci_aux.F,v 1.16 2003-10-17 22:55:23 carlfahl + symmmul.fh,v 1.3 1997-11-04 09:59:53 d3e129 + mcscf_ohv.F,v 1.5 2003-10-17 22:55:21 carlfahl + mcscf_ci.F,v 1.24 2003-10-17 22:55:21 carlfahl + mcscf_fcore.F,v 1.8 2003-10-17 22:55:21 carlfahl + mcscf.F,v 1.64 2003-10-17 22:55:21 carlfahl + linesrch.F,v 1.5 1997-11-04 09:59:39 d3e129 + mcscf_b.F,v 1.10 2003-10-17 22:55:21 carlfahl + mcscf_fdiff.F,v 1.11 2003-10-17 22:55:21 carlfahl + mcscf_ohv1e.F,v 1.5 2003-10-17 22:55:21 carlfahl + mcscf_ohvao.F,v 1.9 2003-10-17 22:55:21 carlfahl + mcscf_orb.F,v 1.43 2003-10-17 22:55:21 carlfahl + hmat.F,v 1.6 1997-11-04 09:59:38 d3e129 + + module prepar + -------------- + pre_scnseq.F,v 1.5 1998-06-08 23:29:37 d3j191 + pre_solvat.F,v 1.10 2003-10-19 03:30:59 d3j191 + pre_mklist.F,v 1.32 2003-12-03 05:00:55 d3j191 + pre_rdpdb.F,v 1.25 2003-11-11 20:30:50 d3j191 + pre_atrad.F,v 1.7 2003-10-03 18:48:11 d3j191 + pre_common.fh,v 1.3 2003-08-12 11:12:26 d3j191 + pre_paths2.F,v 1.3 2003-10-19 03:30:59 d3j191 + pre_hnames.F,v 1.2 1998-04-29 18:35:16 d3j191 + pre_slvsiz.F,v 1.3 2000-01-10 19:47:39 d3j191 + pre_equiv.F,v 1.3 2002-07-17 15:56:55 d3j191 + pre_pdbsiz.F,v 1.17 2003-07-17 19:38:57 d3j191 + pre_parcnv.F,v 1.7 2002-02-09 05:48:17 d3j191 + pre_nucleic.F,v 1.2 2003-07-23 02:38:46 d3j191 + pre_wrtsgm.F,v 1.18 2003-08-12 19:45:44 d3j191 + pre_wrtxyz.F,v 1.4 2000-05-02 18:50:48 d3j191 + pre_transl.F,v 1.2 2002-04-10 03:13:34 d3j191 + pre_modify.F,v 1.19 2003-12-03 05:00:56 d3j191 + pre_frgsiz.F,v 1.12 2003-08-29 15:32:24 d3j191 + pre_natyps.F,v 1.6 2003-07-17 19:38:57 d3j191 + pre_atom_index.F,v 1.3 2003-10-19 03:30:58 d3j191 + pre_mkfrg.F,v 1.43 2003-10-19 03:30:58 d3j191 + pre_dihimp.F,v 1.6 2003-07-31 04:09:31 d3j191 + pre_wrtseq.F,v 1.12 2003-07-17 19:38:58 d3j191 + pre_dimens.F,v 1.10 2003-10-19 03:30:58 d3j191 + pre_rot.F,v 1.5 2003-09-02 22:53:06 d3j191 + pre_task.F,v 1.6 2003-10-19 03:30:59 d3j191 + pre_slvnum.F,v 1.3 1998-11-18 01:19:57 d3j191 + pre_fix.F,v 1.9 2003-10-19 03:30:58 d3j191 + pre_dih.F,v 1.2 1998-04-29 18:35:13 d3j191 + pre_disres.F,v 1.5 2003-10-19 03:30:58 d3j191 + pre_mktop.F,v 1.39 2008-08-21 16:27:14 d3j191 + pre_ffield.F,v 1.25 2003-12-05 20:46:42 d3j191 + pre_mkrst.F,v 1.99 2006-07-20 14:18:53 d3j191 + pre_his.F,v 1.1 2003-10-17 14:56:06 d3j191 + pre_charge.F,v 1.30 2004-04-07 19:39:03 d3j191 + pre_rdrst.F,v 1.15 2003-07-17 19:38:57 d3j191 + pre_rdrst.F,v 1.15 2003-07-17 19:38:57 d3j191 + pre_short.F,v 1.11 2003-11-01 00:35:44 d3j191 + pre_short.F,v 1.11 2003-11-01 00:35:44 d3j191 + pre_misfit.F,v 1.40 2004-04-20 14:46:24 d3j191 + pre_center.F,v 1.14 2002-01-30 20:29:20 d3j191 + pre_wrttop.F,v 1.54 2008-08-21 16:27:14 d3j191 + pre_select.F,v 1.16 2003-10-19 03:30:59 d3j191 + pre_mksgm.F,v 1.18 2006-02-10 17:26:42 d3j191 + pre_wrtnam.F,v 1.5 2001-07-06 03:45:14 d3j191 + pre_dummy.F,v 1.5 2003-12-03 05:00:55 d3j191 + pre_rdseq.F,v 1.15 2003-10-19 03:30:59 d3j191 + pre_atype.F,v 1.20 2003-10-19 03:30:58 d3j191 + pre_rename.F,v 1.21 2003-10-19 03:30:59 d3j191 + pre_links.F,v 1.22 2003-10-31 03:12:01 d3j191 + pre_namiup.F,v 1.12 2003-07-23 02:38:46 d3j191 + pre_excl.F,v 1.10 2003-11-21 21:16:51 d3j191 + pre_ang.F,v 1.2 1998-04-29 18:35:11 d3j191 + pre_mkseq.F,v 1.42 2003-10-19 03:30:58 d3j191 + pre_bonds.F,v 1.4 2003-10-19 03:30:58 d3j191 + pre_toprd.F,v 1.22 2003-11-04 04:06:44 d3j191 + pre_atnum.F,v 1.3 1998-09-23 16:17:38 d3j191 + pre_gensgm.F,v 1.10 2003-10-19 03:30:58 d3j191 + pre_input.F,v 1.127 2008-08-21 22:26:53 d3j191 + pre_wrtrst.F,v 1.19 2003-10-19 03:30:59 d3j191 + pre_rstsiz.F,v 1.7 2000-01-21 07:45:11 d3j191 + pre_rstsiz.F,v 1.7 2000-01-21 07:45:11 d3j191 + pre_sgmndx.F,v 1.14 2003-07-23 02:38:47 d3j191 + pre_bnd.F,v 1.17 2003-10-19 03:30:58 d3j191 + pre_seqsiz.F,v 1.6 1998-09-16 22:16:41 d3j191 + pre_sgmsiz.F,v 1.4 2003-07-17 19:38:57 d3j191 + pre_nonbon.F,v 1.2 2003-10-19 03:30:59 d3j191 + pre_multip.F,v 1.1 2003-07-17 19:38:57 d3j191 + pre_angl.F,v 1.2 1998-04-29 18:35:11 d3j191 + pre_paths.F,v 1.2 2003-08-01 00:02:37 d3j191 + pre_task1.F,v 1.6 2003-10-19 03:30:59 d3j191 + pre_params.F,v 1.20 2003-12-05 20:46:42 d3j191 + pre_impctr.F,v 1.6 2003-10-19 03:30:58 d3j191 + pre_wrtpov.F,v 1.8 2003-08-07 21:47:55 d3j191 + pre_base.F,v 1.2 2000-12-13 19:59:23 d3j191 + pre_rtdbsq.F,v 1.10 2003-10-19 03:30:59 d3j191 + pre_pdbseq.F,v 1.25 2003-10-19 03:30:59 d3j191 + pre_align.F,v 1.4 2001-07-06 03:45:13 d3j191 + pre_dihsel.F,v 1.4 2003-07-31 04:09:31 d3j191 + pre_protein.F,v 1.2 2003-07-23 02:38:46 d3j191 + pre_third.F,v 1.7 2003-10-19 03:30:59 d3j191 + pre_merge.F,v 1.7 2003-10-31 21:32:47 d3j191 + pre_rstmod.F,v 1.1 2003-07-17 19:38:57 d3j191 + pre_hybrid.F,v 1.11 2000-07-06 18:48:56 d3j191 + pre_rdsgm.F,v 1.20 2003-12-03 05:00:56 d3j191 + pre_frgrd.F,v 1.11 2003-08-07 21:47:55 d3j191 + pre_topsiz.F,v 1.7 2003-07-17 19:38:57 d3j191 + pre_slvrd.F,v 1.4 2000-01-10 21:36:42 d3j191 + pre_boxsiz.F,v 1.6 2002-01-30 21:08:25 d3j191 + pre_parcom.F,v 1.2 1998-04-29 18:35:20 d3j191 + pre_removw.F,v 1.3 2004-02-14 20:09:18 d3j191 + pre_atmscn.F,v 1.4 2003-07-17 19:38:56 d3j191 + pre_torang.F,v 1.2 1998-04-29 18:35:29 d3j191 + pre_term.F,v 1.15 2003-10-19 03:30:59 d3j191 + pre_wrtpdb.F,v 1.45 2003-11-11 20:30:50 d3j191 + pre_mknoe.F,v 1.34 2003-10-19 03:30:58 d3j191 + pre_atnam.F,v 1.1 1998-04-28 23:10:44 d3j191 + pre_orient.F,v 1.5 2001-07-06 03:45:13 d3j191 + pre_sgmnum.F,v 1.7 2003-07-17 19:38:57 d3j191 + pre_rotate.F,v 1.2 1998-04-29 18:35:23 d3j191 + pre_rtdbin.F,v 1.39 2003-12-05 20:46:42 d3j191 + pre_admin.F,v 1.4 2003-10-19 03:30:58 d3j191 + pre_sgmfil.F,v 1.6 2003-07-23 02:38:47 d3j191 + pre_check.F,v 1.18 2003-10-17 14:56:06 d3j191 + prepar.F,v 1.61 2008-08-21 16:27:14 d3j191 + pre_rdgeom.F,v 1.4 2003-10-19 03:30:59 d3j191 + pre_imp.F,v 1.7 2003-07-31 04:09:31 d3j191 + pre_repeat.F,v 1.8 2001-07-06 03:45:14 d3j191 + + module esp + ----------- + esp.F,v 1.12 2005-10-21 19:22:39 d3j191 + esp_common.fh,v 1.15 2006-03-08 05:12:59 d3j191 + esp_rtdbin.F,v 1.20 2006-03-08 05:13:00 d3j191 + esp_plt.F,v 1.7 2005-12-05 15:48:40 d3j191 + esp_elemom.F,v 1.7 2006-03-08 05:12:59 d3j191 + esp_grdcnt.F,v 1.2 2005-12-01 00:54:12 marat + esp_dalloc.F,v 1.8 2005-10-21 19:22:39 d3j191 + esp_grid.F,v 1.9 2005-12-01 00:54:12 marat + esp_input.F,v 1.20 2006-03-08 05:12:59 d3j191 + esp_getden.F,v 1.3 1999-07-28 00:43:10 d3e129 + esp_wrtinp.F,v 1.9 2005-10-21 19:22:40 d3j191 + esp_jacobi.F,v 1.4 2003-10-19 06:07:32 d3j191 + esp_esp.F,v 1.22 2003-10-20 21:50:48 d3j191 + esp_rms.F,v 1.4 2006-03-08 05:13:00 d3j191 + esp_out.F,v 1.18 2006-03-08 05:13:00 d3j191 + esp_getx.F,v 1.4 2003-10-19 06:07:31 d3j191 + esp_getg.F,v 1.2 2000-03-14 05:44:13 d3j191 + esp_malloc.F,v 1.16 2006-03-08 05:12:59 d3j191 + esp_fit.F,v 1.12 2006-03-08 17:21:29 d3j191 + esp_params.fh,v 1.3 1997-10-09 15:47:00 d3j191 + esp_matinv.F,v 1.7 2005-10-21 19:22:39 d3j191 + esp_denmat.F,v 1.14 2006-01-21 02:22:52 marat + + module hessian + --------------- + hess_blas.F,v 1.2 2003-10-17 22:55:10 carlfahl + hess_input.F,v 1.3 2003-10-17 22:55:10 carlfahl + sx_dra.F,v 1.5 2003-10-17 22:55:13 carlfahl + xc_exit_index.F,v 1.2 2003-10-17 22:55:14 carlfahl + xc_cpks_coeff.F,v 1.12 2008-02-01 22:27:00 niri + xc_d2expl.F,v 1.14 2008-02-01 22:27:00 niri + xc_nucder_gen.F,v 1.18 2005-10-07 19:48:06 edo + xc_nucder_gen.F,v 1.18 2005-10-07 19:48:06 edo + xc_nucder_gen.F,v 1.18 2005-10-07 19:48:06 edo + xc_init_index.F,v 1.4 2005-02-11 07:27:42 edo + dft_3dacc.F,v 1.4 2003-10-17 22:55:14 carlfahl + hess_print.F,v 1.1 2002-10-24 00:33:12 edo + hess_tidy.F,v 1.13 2003-10-17 22:55:13 carlfahl + onedd_calc.F,v 1.13 2003-03-28 17:12:04 bert + hess_cphf.F,v 1.53 2003-10-17 22:55:13 carlfahl + hess_sxsy.F,v 1.7 2003-10-17 22:55:13 carlfahl + hess_info.fh,v 1.13 2008-05-13 21:29:35 niri + hess_hssout.F,v 1.1 2001-04-05 22:25:06 windus + shell_fock_build.F,v 1.39 2008-12-30 22:16:41 bert + get_wdens.F,v 1.3 2003-10-17 22:55:13 carlfahl + nucdd_cont.F,v 1.4 2001-04-05 22:25:06 windus + oned_calc.F,v 1.11 2007-11-16 22:35:17 edo + hess_dipder.F,v 1.7 2003-10-17 22:55:13 carlfahl + twodd_coul_ex.F,v 1.14 2004-02-02 23:22:22 edo + nucdd_calc.F,v 1.4 2001-10-02 21:52:34 windus + hess_wrt.F,v 1.6 2003-10-25 18:07:17 edo + hess_restart.F,v 1.10 2003-10-17 22:55:13 carlfahl + twodd_cont.F,v 1.38 2003-10-17 22:55:13 carlfahl + hess_pxfy.F,v 1.7 2002-01-16 17:21:38 windus + onedd_cont.F,v 1.28 2003-10-17 22:55:13 carlfahl + hess_init.F,v 1.63 2009-01-25 02:27:01 niri + hess_anal.F,v 1.26 2007-09-14 18:29:11 niri + rhf_hessian.F,v 1.35 2004-07-27 12:27:38 edo + scf_hessian.F,v 1.11 2003-10-17 22:55:10 carlfahl + + module selci + ------------- + wrtcon.f,v 1.3 1997-10-31 23:42:33 d3e129 + loadw.F,v 1.2 1997-10-31 23:42:09 d3e129 + ointer.mod.F,v 1.2 1997-10-31 23:42:17 d3e129 + rdhint.F,v 1.7 2003-10-17 22:58:17 carlfahl + sigma.F,v 1.4 1997-10-31 23:42:27 d3e129 + input.F,v 1.5 2003-10-17 22:58:17 carlfahl + selci_renorm.f,v 1.1 2003-04-08 00:04:29 windus + readh.F,v 1.2 1997-10-31 23:42:24 d3e129 + selci_output.f,v 1.1 2003-04-07 23:48:56 windus + selci_check.f,v 1.1 2003-04-07 20:55:54 windus + workc.fh,v 1.2 1997-10-31 23:42:33 d3e129 + anal.F,v 1.6 2003-04-16 23:08:03 bert + initci.F,v 1.5 2003-10-17 22:58:17 carlfahl + cbits.fh,v 1.2 1997-10-31 23:41:53 d3e129 + mpdele.F,v 1.2 1997-10-31 23:42:15 d3e129 + tester.F,v 1.7 2005-01-31 21:25:17 edo + conf.F,v 1.13 2003-10-17 22:58:17 carlfahl + e0mp2.F,v 1.6 2003-10-17 22:58:17 carlfahl + loada.F,v 1.5 2003-10-17 22:58:17 carlfahl + restin.F,v 1.5 2003-10-17 22:58:17 carlfahl + iodiff.F,v 1.3 1997-10-31 23:42:06 d3e129 + cbuff.fh,v 1.4 2003-04-11 00:29:05 bert + stool.F,v 1.9 2005-01-31 21:25:17 edo + ci.F,v 1.5 1997-10-31 23:41:56 d3e129 + davids.F,v 1.13 2009-02-10 03:27:13 jhammond + getij.F,v 1.3 2003-10-17 22:58:17 carlfahl + eij.F,v 1.3 2003-10-17 22:58:17 carlfahl + ciinfo.fh,v 1.2 1997-10-31 23:41:56 d3e129 + gettim.f,v 1.5 2003-04-11 00:29:05 bert + makef.F,v 1.3 1997-10-31 23:42:09 d3e129 + mptr.fh,v 1.2 1997-10-31 23:42:15 d3e129 + cconf.fh,v 1.2 1997-10-31 23:41:55 d3e129 + fcidim.F,v 1.4 2003-10-17 22:58:17 carlfahl + cputm.c,v 1.10 2004-05-10 18:40:30 edo + mkvc.F,v 1.4 2003-10-17 22:58:17 carlfahl + makhdb.F,v 1.3 2003-10-17 22:58:17 carlfahl + wtconf.f,v 1.2 1997-10-31 23:42:33 d3e129 + opencc.F,v 1.1 2003-10-17 22:29:07 carlfahl + selci_sread.f,v 1.2 2003-10-27 23:24:43 marat + rdhcon.f,v 1.2 1997-10-31 23:42:23 d3e129 + rdhwmt.f,v 1.2 1997-10-31 23:42:24 d3e129 + mkindb.f,v 1.2 1997-10-31 23:42:13 d3e129 + spindim.c,v 1.2 1997-10-31 23:42:28 d3e129 + mxma.f,v 1.2 1997-10-31 23:42:15 d3e129 + slect.F,v 1.5 2005-01-31 21:25:17 edo + restk.F,v 1.4 2003-10-17 22:58:17 carlfahl + eijil.F,v 1.3 2003-10-17 22:58:17 carlfahl + rd1.F,v 1.1 2003-10-17 22:27:50 carlfahl + eijkj.F,v 1.3 2003-10-17 22:58:17 carlfahl + isum.f,v 1.2 1997-10-31 23:42:07 d3e129 + iprtri.F,v 1.2 1997-10-31 23:42:07 d3e129 + selci.F,v 1.13 2004-05-17 20:27:47 edo + load.F,v 1.5 2003-10-17 22:58:17 carlfahl + prtcon.f,v 1.2 1997-10-31 23:42:20 d3e129 + pkcon.F,v 1.3 2003-10-17 22:58:17 carlfahl + selci_yacobi.f,v 1.1 2003-04-08 00:45:39 windus + gtijkl.F,v 1.3 2003-10-17 22:58:17 carlfahl + upkcon.F,v 1.3 2003-10-17 22:58:17 carlfahl + eirerj.F,v 1.3 2003-10-17 22:58:17 carlfahl + axb.f,v 1.3 1997-10-31 23:41:52 d3e129 + rdconf.f,v 1.2 1997-10-31 23:42:22 d3e129 + popcnt32.F,v 1.12 2003-10-17 22:58:17 carlfahl + inicij.F,v 1.3 2003-10-17 22:58:17 carlfahl + stfunc.fh,v 1.2 1997-10-31 23:42:28 d3e129 + mkinta.F,v 1.2 1997-10-31 23:42:13 d3e129 + makehs.F,v 1.2 1997-10-31 23:42:11 d3e129 + idmin.f,v 1.3 2009-02-10 03:27:12 jhammond + eijkl.F,v 1.5 2003-10-17 22:58:17 carlfahl + ceij.fh,v 1.2 1997-10-31 23:41:55 d3e129 + eijeji.F,v 1.3 2003-10-17 22:58:17 carlfahl + tred1.f,v 1.2 1997-10-31 23:42:31 d3e129 + ointer.F,v 1.3 1997-10-31 23:42:17 d3e129 + wthcon.f,v 1.2 1997-10-31 23:42:34 d3e129 + mxmb.f,v 1.2 1997-10-31 23:42:16 d3e129 + mkindx.F,v 1.3 2003-10-17 22:58:17 carlfahl + putinb.F,v 1.2 1997-10-31 23:42:21 d3e129 + mkdele.F,v 1.2 1997-10-31 23:42:12 d3e129 + selci_swrite.f,v 1.2 2003-10-27 23:21:39 marat + cselcifiles.fh,v 1.2 1997-10-31 23:41:58 d3e129 + cmp2.fh,v 1.2 1997-10-31 23:41:57 d3e129 + oeq.f,v 1.2 1997-10-31 23:42:16 d3e129 + bserch.F,v 1.1 2003-10-17 22:33:53 carlfahl + work.fh,v 1.2 1997-10-31 23:42:32 d3e129 + prtri.F,v 1.2 1997-10-31 23:42:21 d3e129 + loadg.F,v 1.4 2003-10-17 22:58:17 carlfahl + makehd.F,v 1.2 1997-10-31 23:42:11 d3e129 + axbt.f,v 1.2 1997-10-31 23:41:53 d3e129 + tqlrat.f,v 1.2 1997-10-31 23:42:31 d3e129 + couple.c,v 1.11 2004-05-05 02:24:15 edo + pconls.F,v 1.2 1997-10-31 23:42:19 d3e129 + ptidy.F,v 1.6 2005-01-31 21:25:17 edo + orbanal.F,v 1.3 1997-10-31 23:42:18 d3e129 + implicit.fh,v 1.2 1997-10-31 23:42:05 d3e129 + makeh.F,v 1.7 2003-10-17 22:58:17 carlfahl + mknsneed.F,v 1.2 1997-10-31 23:42:14 d3e129 + loadab.F,v 1.5 2003-10-17 22:58:17 carlfahl + vadd.f,v 1.2 1997-10-31 23:42:32 d3e129 + selci_select.F,v 1.2 2005-01-31 21:25:17 edo + selci_icopy.f,v 1.1 2003-04-07 21:58:55 windus + ointer.parthack.F,v 1.2 1997-10-31 23:42:17 d3e129 + rdhead.F,v 1.4 2003-10-17 22:58:17 carlfahl + minit.F,v 1.1 2003-10-17 22:32:27 carlfahl + + module dplot + ------------- + dmat.F,v 1.7 2003-10-17 22:54:43 carlfahl + dplot.F,v 1.34 2009-03-05 17:59:26 d3p975 + dplot_input.F,v 1.14 2009-03-05 17:57:27 d3p975 + create_contour.F,v 1.35 2009-03-05 17:53:50 d3p975 + get_grid.F,v 1.8 2003-10-17 22:54:43 carlfahl + errmem.F,v 1.4 2003-10-17 22:54:43 carlfahl + get_charges.F,v 1.8 2003-10-27 02:34:17 edo + dplot_dos.F,v 1.4 2005-09-20 21:04:16 edo + get_dens.F,v 1.4 2003-10-17 22:54:43 carlfahl + + module mp2_grad + ---------------- + cmp2ps.fh,v 1.2 1997-11-04 09:57:04 d3e129 + mp2_pstat.F,v 1.3 2003-10-17 22:55:29 carlfahl + mp2_grad.F,v 1.27 2009-02-04 01:18:19 niri + mp2_pijab_uhf.F,v 1.13 2003-10-17 22:55:29 carlfahl + mp2_make_tot_wdens.F,v 1.8 2003-10-17 22:55:29 carlf + mp2_wai_uhf.F,v 1.4 2003-10-17 22:55:29 carlfahl + mp2_memory.F,v 1.22 2003-10-17 22:55:29 carlfahl + mp2_wijab_uhf.F,v 1.15 2003-10-17 22:55:29 carlfahl + mp2_lai_fock_uhf.F,v 1.17 2003-10-17 22:55:29 carlfa + mp2_make_nos.F,v 1.5 2003-10-17 22:55:29 carlfahl + mp2_energy.F,v 1.59 2009-02-04 01:18:19 niri + mp2_grad_doit.F,v 1.49 2009-04-01 15:54:36 jhammond + mp2_lai_uhf.F,v 1.11 1997-10-15 19:20:24 d3g681 + mp2_back_transform.F,v 1.29 2003-10-17 22:55:29 carl + mp2_make_tot_dens.F,v 1.13 2003-10-17 22:55:29 carlf + mp2_make_tuhf.F,v 1.17 2003-10-17 22:55:29 carlfahl + mp2_make_dip_mom.F,v 1.10 2003-10-17 22:55:29 carlfa + mp2_grad_utils.F,v 1.2 1997-03-27 08:49:41 d3e129 + mp2_input.F,v 1.9 2004-04-22 06:00:22 edo + mp2_read_tiajb.F,v 1.5 2003-10-17 22:55:29 carlfahl + mp2_make_cphf_rhs.F,v 1.8 2003-10-17 22:55:29 carlfa + mp2_make_piy.F,v 1.2 1997-11-04 09:57:05 d3e129 + + module qhop + ------------ + qhop_newpc.F,v 1.1 2003-07-17 19:36:52 d3j191 + qhop_asite.F,v 1.5 2006-09-20 18:45:13 d3p307 + qhop_asite.F,v 1.5 2006-09-20 18:45:13 d3p307 + qhop_final.F,v 1.7 2003-10-27 20:37:39 marat + qhop_init.F,v 1.4 2003-10-27 20:37:39 marat + qhop_init.F,v 1.4 2003-10-27 20:37:39 marat + qhop_setup_tj.F,v 1.1 2003-07-17 19:36:52 d3j191 + qhop_setup_good.F,v 1.1 2003-07-17 19:36:52 d3j191 + qhop_common.fh,v 1.3 2005-10-03 20:40:26 edo + qhop_setup.F,v 1.8 2003-08-19 21:02:03 d3j191 + qhop_setup.F,v 1.8 2003-08-19 21:02:03 d3j191 + qhop_prob.F,v 1.7 2006-09-18 15:45:00 d3j191 + qhop_dsite.F,v 1.2 2003-08-11 19:43:18 d3j191 + qhop_dsite.F,v 1.2 2003-08-11 19:43:18 d3j191 + + module property + ---------------- + prop_input.F,v 1.16 2006-11-16 18:23:01 jochen + hnd_elpmap.F,v 1.11 2009-03-04 17:48:28 d3p975 + hnd_mulken.F,v 1.4 2004-12-03 21:50:20 bert + hnd_sdfc.F,v 1.3 2004-12-08 23:57:39 bert + int_giao_1ega.F,v 1.5 2006-11-16 18:23:01 jochen + aoresponse_driver.F,v 1.7 2009-02-16 19:39:46 jhammo + CalcPerturbedTDPmat1.F,v 1.2 2007-10-15 23:28:28 ber + hnd_spinspin.F,v 1.12 2006-09-18 15:56:18 bert + prp.F,v 1.65 2006-11-16 18:23:01 jochen + hnd_diag.F,v 1.4 2004-07-23 10:58:09 edo + hnd_dsoten.F,v 1.1 2008-04-08 21:03:59 windus + hnd_util.F,v 1.5 2003-02-07 23:43:55 bert + hnd_eldmap.F,v 1.5 2004-12-08 23:57:39 bert + aoresponse.F,v 1.4 2009-02-16 19:39:46 jhammond + int_mpole_1ega.F,v 1.2 2008-01-18 01:58:40 jhammond + hnd_efgmap.F,v 1.6 2005-05-27 01:51:04 edo + giaofock.F,v 1.12 2008-12-30 22:17:44 bert + hnd_mtpcon.F,v 1.3 2004-12-06 20:20:02 bert + hnd_mtpole.F,v 1.12 2008-10-17 16:47:05 jhammond + hnd_mtpole.F,v 1.12 2008-10-17 16:47:05 jhammond + hnd_elfcon.F,v 1.4 2004-12-20 22:41:07 bert + hnd_efgmap.F,v 1.6 2005-05-27 01:51:04 edo + dft_hnd.F,v 1.3 2003-10-17 22:57:58 carlfahl + prop.fh,v 1.3 2004-12-08 23:57:39 bert + aoresponse_giao_rhs.F,v 1.2 2007-10-15 23:30:26 bert + hnd_psoten.F,v 1.1 2008-04-08 21:01:14 windus + hnd_giaox.F,v 1.10 2007-10-15 23:31:27 bert + hnd_property.F,v 1.21 2007-10-04 16:07:04 bert + wnbofile.F,v 1.16 2004-12-03 21:50:20 bert + prop.F,v 1.10 2003-03-27 18:55:44 bert + hnd_spind.F,v 1.5 2005-07-14 22:09:28 bert + atomdata.fh,v 1.1 2004-12-03 21:50:19 bert + + module nwpw + ------------ + nwpw_set_library.F,v 1.2 2004-12-20 05:18:57 bylaska + nwpw_libfile.F,v 1.16 2008-11-04 21:30:57 bylaska + nwpw_library.F,v 1.10 2007-08-28 01:05:48 bylaska + nwpw_inp.fh,v 1.3 2007-08-28 01:05:48 bylaska + inner_loop_ofpw.F,v 1.3 2007-07-25 01:29:51 bylaska + ofpwsd.F,v 1.3 2007-07-25 01:29:51 bylaska + v_thomasfermi.F,v 1.2 2007-07-25 01:29:57 bylaska + chi_new.F,v 1.1 2007-06-21 02:08:13 bylaska + chi_expander.F,v 1.1 2007-06-21 02:08:13 bylaska + chi_write.F,v 1.1 2007-06-21 02:08:13 bylaska + chi_read.F,v 1.1 2007-06-21 02:08:13 bylaska + chi_Hv4.F,v 1.1 2007-06-21 02:08:16 bylaska + chi_H.F,v 1.3 2007-07-25 01:29:54 bylaska + task_ofpw.F,v 1.1 2007-06-21 02:08:06 bylaska + ofpw_minimizer.F,v 1.2 2007-06-21 02:08:17 bylaska + ofpw_cgminimize.F,v 1.1 2007-06-19 23:32:00 bylaska + ofpw_cgsd_energy.F,v 1.1 2007-06-19 23:32:00 bylaska + ofpw_energy.F,v 1.1 2007-06-19 23:31:57 bylaska + nwpw_input.F,v 1.54 2009-03-24 18:04:27 bylaska + band_input.F,v 1.8 2006-11-29 02:33:18 d3p708 + band_update_unitcell.F,v 1.1 2004-11-29 16:05:16 byl + band_stress_fd.F,v 1.2 2006-12-19 19:12:01 d3p708 + band_stress_numerical.F,v 1.1 2004-11-29 16:05:16 by + inner_loop.F,v 1.33 2009-02-07 03:50:36 bylaska + cpsdv5.F,v 1.66 2008-12-18 21:15:48 bylaska + cpmdv5.F,v 1.76 2009-01-31 01:18:00 bylaska + inner_loop.F,v 1.33 2009-02-07 03:50:36 bylaska + v_wvfnc_new.F,v 1.2 2007-09-24 16:58:15 bylaska + c_wvfnc_expander.F,v 1.3 2007-11-05 17:35:15 bylaska + pspw_reformat_c_wvfnc.F,v 1.12 2007-09-24 16:58:09 b + c_wvfnc_new.F,v 1.15 2007-11-17 00:05:51 bylaska + band_gradient.F,v 1.3 2004-11-29 16:05:16 bylaska + band_noit_energy.F,v 1.1 2004-11-13 02:25:29 bylaska + cpsp_stress.F,v 1.14 2009-02-08 03:26:25 bylaska + cpsp_common.fh,v 1.10 2008-02-05 19:53:27 d3p708 + cpsp_projector.fh,v 1.1 2007-09-04 15:56:16 bylaska + c_semicore.F,v 1.8 2009-02-08 03:26:25 bylaska + cpsp.F,v 1.70 2009-02-07 03:50:04 bylaska + c_semicore_common.fh,v 1.1 2002-01-14 19:03:36 bylas + cpsp_relativistic.F,v 1.23 2008-12-13 01:34:26 bylas + cke_common.fh,v 1.1 2002-01-11 18:26:00 bylaska + cke.F,v 1.15 2008-04-23 01:31:55 bylaska + cpsi_read.F,v 1.22 2009-01-05 17:46:28 bylaska + v_psi_new.F,v 1.4 2007-03-19 19:05:37 bylaska + BGrsm.F,v 1.11 2008-04-18 00:06:36 bylaska + c_geodesic.F,v 1.19 2007-11-17 00:05:48 bylaska + cpsi_write.F,v 1.17 2008-11-17 17:25:39 bylaska + cpsi_lmbda.F,v 1.9 2007-11-17 00:05:48 bylaska + cpsi_new.F,v 1.12 2008-04-16 00:41:23 bylaska + cpsi_KS.F,v 1.17 2009-02-07 03:50:10 bylaska + Stiefel.F,v 1.11 2006-12-05 00:14:40 bylaska + c_geodesic_common.fh,v 1.3 2007-09-12 17:28:19 bylas + cpsi_common.fh,v 1.9 2007-11-17 00:05:48 bylaska + rhoall_common.fh,v 1.2 2002-01-11 18:26:00 bylaska + cpsi_write.F,v 1.17 2008-11-17 17:25:39 bylaska + cpsi.F,v 1.57 2008-11-17 17:25:39 bylaska + cpsi_read.F,v 1.22 2009-01-05 17:46:28 bylaska + c_ewald.F,v 1.8 2009-02-07 03:50:08 bylaska + band_hfx.fh,v 1.8 2009-03-27 23:47:16 bylaska + band_hfx.F,v 1.24 2009-03-30 14:16:06 bylaska + band_lmbfgs_common.fh,v 1.2 2006-11-29 02:33:29 d3p7 + band_Grsm_list.F,v 1.1 2004-02-01 19:01:42 bylaska + band_lmbfgs.F,v 1.9 2009-02-07 03:49:59 bylaska + band_Grsm_list_common.fh,v 1.1 2004-02-01 19:01:42 b + brillioun_common.fh,v 1.1 2001-12-13 03:49:51 bylask + brillioun.F,v 1.5 2004-11-14 23:31:49 bylaska + c_coulomb_common.fh,v 1.1 2002-01-11 18:25:59 bylask + c_coulomb_screened.F,v 1.23 2009-02-07 03:50:47 byla + c_coulomb.F,v 1.8 2009-02-07 03:50:01 bylaska + psi_lmbda.f,v 1.2 2002-01-11 18:25:59 bylaska + c_electron.F,v 1.46 2009-02-09 02:19:12 bylaska + c_electron_common.fh,v 1.6 2007-09-12 17:28:15 bylas + cpsi_H.F,v 1.31 2009-02-07 03:50:06 bylaska + band_stress.F,v 1.2 2004-12-18 20:16:39 bylaska + band_energy.F,v 1.3 2003-12-02 19:16:46 bylaska + band_dplot.F,v 1.12 2009-02-07 03:49:57 bylaska + band_dplot_iteration.F,v 1.2 2005-09-08 01:30:23 byl + band_dplot_input.F,v 1.2 2005-08-05 22:24:24 bylaska + task_band.F,v 1.6 2005-08-23 14:12:00 bylaska + HGH_band_local.F,v 1.9 2007-08-29 00:59:37 bylaska + integrate_kbpp_band_local.F,v 1.5 2007-08-29 00:56:5 + rkbpp_band.F,v 1.39 2008-03-18 16:28:25 d3p708 + integrate_kbpp_band_ray.F,v 1.3 2007-08-29 00:56:54 + Tesseral_band.F,v 1.9 2007-08-29 00:59:37 bylaska + integrate_kbpp_band_local_new.F,v 1.3 2007-08-29 00: + integrate_kbpp_band_stress_ray.F,v 1.2 2007-09-12 17 + integrate_kbpp_band_stress_nonlocal_new.F,v 1.1 2007 + kbpp_band.F,v 1.18 2007-08-29 00:56:54 bylaska + kbpp_band_ray.F,v 1.1 2007-08-28 16:47:59 bylaska + setup_kbpp_band.f,v 1.5 2007-02-20 21:44:18 d3p708 + integrate_kbpp_band_stress_local.F,v 1.3 2007-08-30 + integrate_kbpp_band_nonlocal_new.F,v 1.3 2007-08-29 + integrate_kbpp_band_stress_local_new.F,v 1.2 2007-08 + cpsp_stress_formatter_auto.F,v 1.5 2008-05-13 20:52: + HGH_band_nonlocal.F,v 1.6 2007-08-29 00:59:37 bylask + hghpp_band.F,v 1.18 2007-09-12 17:27:19 bylaska + integrate_kbpp_band_stress_nonlocal.F,v 1.2 2007-08- + integrate_kbpp_band_nonlocal.F,v 1.4 2007-08-23 23:4 + kbpp_band_stress.F,v 1.10 2007-09-12 17:27:35 bylask + c_cgsd_excited.F,v 1.9 2008-09-11 21:26:47 bylaska + c_cgsd_energy.F,v 1.29 2008-11-17 17:25:40 bylaska + c_cgminimize.F,v 1.21 2008-06-06 17:06:42 d3p708 + c_cgsd_noit_energy.F,v 1.11 2008-11-17 17:25:40 byla + c_bybminimize2.F,v 1.7 2008-11-17 17:25:40 bylaska + band_minimizer.F,v 1.69 2008-09-03 17:07:25 bylaska + c_nominimize.F,v 1.7 2008-11-17 17:25:40 bylaska + c_bfgsminimize.F,v 1.9 2008-09-03 17:07:26 bylaska + c_bybminimize.F,v 1.8 2008-06-06 17:06:42 d3p708 + c_cgsd_energy_gradient.F,v 1.8 2008-06-06 17:06:42 d + c_sdminimize.F,v 1.6 2007-02-23 01:18:11 bylaska + band_structure.F,v 1.37 2008-06-22 16:43:45 bylaska + nwpw_vectors_input.F,v 1.2 2003-10-17 22:55:55 carlf + task_pspw.F,v 1.15 2008-11-03 06:06:10 bylaska + pspw_2qmmm.fh,v 1.1 2008-09-22 22:55:16 bylaska + pspw_qmmm.F,v 1.35 2009-03-26 00:19:01 bylaska + pspw_Q.fh,v 1.4 2001-11-01 16:37:13 bylaska + pspw_Q.F,v 1.18 2009-03-26 00:19:02 bylaska + pspw_LJ.F,v 1.21 2008-11-03 06:06:19 bylaska + pspw_LJ.fh,v 1.5 2007-03-22 20:46:23 bylaska + model_charge.fh,v 1.1 2002-02-27 22:39:27 bylaska + model_charge.F,v 1.2 2002-03-03 17:42:42 bylaska + switching_charge.F,v 1.15 2009-02-07 03:51:01 bylask + switching_charge.fh,v 1.4 2002-03-03 21:17:00 bylask + model_potential.F,v 1.5 2003-10-17 22:57:48 carlfahl + model_potential.fh,v 1.3 2001-11-01 18:58:45 bylaska + mmq.F,v 1.1 2009-03-27 16:37:20 bylaska + mmq.fh,v 1.1 2009-03-27 16:37:20 bylaska + pspw_springs.F,v 1.1 2008-09-22 22:55:16 bylaska + pspw_qmmm.fh,v 1.15 2008-11-03 06:06:18 bylaska + pspw_2qmmm.F,v 1.2 2008-11-03 06:06:18 bylaska + pspw_input.F,v 1.4 2003-10-17 22:57:01 carlfahl + pspw_stress_numerical.F,v 1.4 2004-11-29 16:05:20 by + stress_fd.F,v 1.9 2007-03-27 02:02:48 bylaska + force_fd.F,v 1.2 2007-04-02 15:38:40 bylaska + pspw_force_numerical.F,v 1.1 2007-03-27 02:02:48 byl + update_unitcell.F,v 1.7 2004-11-29 16:05:20 bylaska + pspw_charge.F,v 1.22 2009-02-07 03:50:34 bylaska + pspw_charge.fh,v 1.6 2005-12-23 05:36:42 marat + cpmd_input.F,v 1.19 2008-05-13 02:10:25 bylaska + mm_loop.F,v 1.1 2008-11-03 18:01:43 bylaska + psi_lmbda_sic.f,v 1.4 2008-11-17 17:25:44 bylaska + psi_lmbda.f,v 1.13 2009-01-05 17:46:31 bylaska + cpsd_input.F,v 1.10 2009-01-31 01:18:01 bylaska + inner_loop.F,v 1.33 2009-02-07 03:50:36 bylaska + cpmd_qmmm_start.F,v 1.9 2008-12-04 00:45:07 bylaska + inner_loop_qmmm_step.F,v 1.4 2008-12-04 00:45:07 byl + cpsdv5.F,v 1.66 2008-12-18 21:15:48 bylaska + mmsdv1.F,v 1.1 2008-11-03 18:01:43 bylaska + psi_lmbda3.f,v 1.2 2007-02-10 03:40:18 bylaska + cpmdv5.F,v 1.76 2009-01-31 01:18:00 bylaska + fei_output.F,v 1.4 2006-12-27 19:47:52 bylaska + inner_loop_md.F,v 1.37 2009-02-07 03:50:36 bylaska + wvfnc_init.F,v 1.5 2007-09-24 16:58:15 bylaska + wvfnc_ionize.F,v 1.2 2007-09-24 16:58:15 bylaska + expand_cell.F,v 1.1 2004-03-11 15:46:15 bylaska + wvfnc_adjust.F,v 1.11 2008-09-11 21:26:52 bylaska + band_reformat_c_wvfnc.F,v 1.3 2007-09-24 16:58:15 by + v_wvfnc_new.F,v 1.2 2007-09-24 16:58:15 bylaska + wvfnc_expander_input.F,v 1.5 2003-10-17 22:57:45 car + v_wvfnc_init.F,v 1.4 2007-09-24 16:58:15 bylaska + pspw_wannier_input.F,v 1.3 2004-03-15 15:17:43 bylas + v_wvfnc_init_input.F,v 1.4 2003-10-17 22:57:44 carlf + wvfnc_reformat.F,v 1.5 2007-09-24 16:58:15 bylaska + silvestrelli_overlap.F,v 1.2 2003-10-24 18:57:00 mar + pspw_wannier.F,v 1.11 2005/10/05 21:23:27 bylaska + wvfnc_init_input.F,v 1.5 2003-10-17 22:57:45 carlfah + wvfnc_convert_restricted.F,v 1.2 2007-09-24 16:58:15 + silvestrelli_overlap.F,v 1.2 2003/10/24 18:57:00 mar + silvestrelli_minimize.F,v 1.14 2009-02-08 04:32:15 b + silvestrelli_minimize.F,v 1.6 2004/04/25 19:12:05 ed + pspw_wannier.F,v 1.22 2009-02-10 21:24:25 bylaska + wvfnc_new.F,v 1.11 2008-09-11 21:26:52 bylaska + wvfnc_expand_cell.F,v 1.2 2007-09-24 16:58:15 bylask + wvfnc_expander.F,v 1.8 2008-06-02 15:20:05 bylaska + orb_pop.F,v 1.4 2008-11-03 06:06:12 bylaska + pspw_APC.F,v 1.9 2009-02-07 03:50:30 bylaska + pspw_Efield.F,v 1.5 2009-02-07 03:50:30 bylaska + pspw_APC.fh,v 1.2 2008-11-03 06:06:14 bylaska + orb.F,v 1.10 2008-11-03 06:06:12 bylaska + orb_pop_aorb.F,v 1.2 2008-11-03 06:06:12 bylaska + analysis_expansion_coef.F,v 1.2 2003-10-17 22:57:03 + analysis_input.F,v 1.5 2008-11-03 06:06:11 bylaska + orb_pop_kawai.F,v 1.2 2008-11-03 06:06:13 bylaska + pspw_Lubin_water_analysis.F,v 1.6 2009-02-07 03:50:2 + analysis.F,v 1.12 2008-11-03 06:06:11 bylaska + ke.F,v 1.17 2008-09-11 21:26:49 bylaska + ke.F,v 1.17 2008-09-11 21:26:49 bylaska + v_psi_new.F,v 1.4 2007-03-19 19:05:37 bylaska + skew.F,v 1.2 2002-07-03 22:06:29 bylaska + psi.fh,v 1.5 2008-09-11 21:26:51 bylaska + psi.F,v 1.99 2009-04-02 00:01:34 bylaska + psi_write.F,v 1.17 2009-03-19 20:42:17 bylaska + psi_write_filename.F,v 1.5 2007-09-24 16:58:14 bylas + geodesic1.F,v 1.2 2003-10-17 22:57:36 carlfahl + v_psi_read.F,v 1.7 2008-05-13 02:10:36 bylaska + Grassman.F,v 1.20 2009-04-02 00:01:33 bylaska + psi_read_filename.F,v 1.4 2007-09-24 16:58:14 bylask + psi_read.F,v 1.20 2008-10-22 23:56:44 bylaska + orthocheck.f,v 1.5 2007-02-10 03:40:18 bylaska + v_psi_write.F,v 1.6 2007-09-24 16:58:14 bylaska + dipole.F,v 1.10 2008-04-15 22:59:18 bylaska + berry_phase_pol.F,v 1.8 2007-12-27 16:53:41 d3p307 + psi_new.F,v 1.15 2007-08-21 18:53:01 bylaska + geodesic2.F,v 1.9 2008-09-17 00:55:35 bylaska + geodesic2.fh,v 1.1 2002-06-25 20:12:44 bylaska + psi_history.F,v 1.7 2003-10-17 22:57:36 carlfahl + geodesic.F,v 1.33 2009-04-02 00:01:34 bylaska + CIF_write.F,v 1.2 2002-10-15 21:24:01 bylaska + aorbs.fh,v 1.2 2004-03-01 05:14:33 bylaska + aorbs.F,v 1.7 2009-02-07 03:50:44 bylaska + ewald.fh,v 1.1 2008-05-13 02:10:31 bylaska + ewald.F,v 1.14 2009-02-07 03:50:50 bylaska + ion_ion.F,v 1.1 2003-04-07 22:05:51 windus + pspw_hfx.F,v 1.24 2009-03-30 14:16:06 bylaska + pspw_hfx.fh,v 1.8 2009-03-27 23:47:16 bylaska + v_bwexc_euv.F,v 1.8 2009-02-07 03:50:52 bylaska + blyp-eric.f,v 1.2 2005-05-24 17:36:27 bylaska + pbe96.f,v 1.14 2007-04-24 23:52:19 d3p708 + v_exc.f,v 1.5 2005-10-11 22:37:04 bylaska + blyp.f,v 1.4 2005-10-05 21:19:08 bylaska + revpbe.f,v 1.4 2007-04-24 23:52:19 d3p708 + v_bwexc.F,v 1.8 2009-02-07 03:50:52 bylaska + pspw_lmbfgs.F,v 1.17 2009-02-07 03:50:42 bylaska + pspw_diis_common.fh,v 1.1 2001-12-28 23:17:54 bylask + pspw_Grsm_list.F,v 1.9 2006-10-07 00:10:06 bylaska + pspw_lmbfgs2.F,v 1.3 2009-02-07 03:50:42 bylaska + pspw_rmmdiis.F,v 1.1 2004-12-06 20:03:25 bylaska + pspw_lmbfgs_common.fh,v 1.1 2001-12-21 01:49:30 byla + pspw_diis.F,v 1.3 2008-09-11 21:26:49 bylaska + pspw_rmmdiis.fh,v 1.1 2004-12-06 20:03:25 bylaska + pspw_Grsm_list_common.fh,v 1.3 2001-12-28 23:17:54 b + pspw_lmbfgs3.F,v 1.3 2009-01-31 01:18:18 bylaska + coulomb_screened.F,v 1.23 2009-02-07 03:50:47 bylask + coulomb.F,v 1.9 2009-02-07 03:50:47 bylaska + coulomb.F,v 1.9 2009-02-07 03:50:47 bylaska + truncating_function.fh,v 1.1 2002-03-03 17:42:41 byl + truncating_function.F,v 1.11 2003-10-17 22:57:42 car + psi_Hv4.F,v 1.18 2009-02-07 03:50:49 bylaska + psi_H.F,v 1.22 2009-02-07 03:50:49 bylaska + electron.F,v 1.57 2009-02-08 20:59:09 bylaska + electron_common.fh,v 1.5 2006-08-13 01:03:27 bylaska + semicore_force.F,v 1.5 2009-02-07 03:50:58 bylaska + paw.F,v 1.3 2008-10-22 23:56:45 bylaska + psp.F,v 1.36 2009-02-07 03:50:57 bylaska + psp.fh,v 1.6 2009-02-08 03:00:43 bylaska + MOTION.F,v 1.9 2007-04-02 15:38:42 bylaska + semicore.F,v 1.10 2009-02-07 03:50:58 bylaska + psp_stress.F,v 1.17 2009-02-07 03:50:58 bylaska + pspw_sic.F,v 1.35 2009-02-07 03:50:59 bylaska + pspw_sic.fh,v 1.11 2005-05-03 00:49:24 bylaska + nose-hoover.F,v 1.9 2008-11-03 06:06:16 bylaska + nose-hoover.fh,v 1.2 2006-08-13 01:03:28 bylaska + Ursenbach_smoother.F,v 1.2 2002-07-01 14:27:06 bylas + ELF.F,v 1.6 2009-02-07 03:50:38 bylaska + pspw_dplot_iteration.F,v 1.3 2003-10-17 22:57:15 car + pspw_dplot_input.F,v 1.11 2009-02-10 21:17:18 bylask + pspw_dplot.F,v 1.21 2009-02-10 21:17:18 bylaska + kbpp_orb.F,v 1.14 2007-01-02 18:36:51 bylaska + integrate_kbppv3.f,v 1.8 2007-10-02 20:15:10 bylaska + psp_formatter.F,v 1.17 2008-03-17 17:53:58 bylaska + aorbs_formatter.F,v 1.7 2007-08-21 18:52:55 bylaska + kbppv3-stress.F,v 1.11 2008-03-17 17:53:58 bylaska + psp_stress_formatter.F,v 1.7 2008-03-17 17:53:58 byl + integrate_stress.F,v 1.4 2007-02-23 01:24:14 bylaska + Tesseral.F,v 1.4 2007-02-23 01:24:14 bylaska + integrate_kbppv3d_new.f,v 1.1 2008-03-17 17:53:57 by + pawppv1.F,v 1.4 2007-12-18 02:26:23 bylaska + kbppv3d.F,v 1.1 2008-03-17 17:53:58 bylaska + integrate_pawppv1.F,v 1.3 2007-10-01 23:02:41 bylask + psp_formatter_input.F,v 1.4 2003-10-17 22:57:16 carl + integrate_paw_ray.F,v 1.2 2007-09-29 00:33:34 bylask + integrate_kbppv3_ray.f,v 1.4 2007-08-28 16:39:54 byl + integrate_d_stress.F,v 1.1 2008-03-17 17:53:57 bylas + integrate_kbpp_orb.F,v 1.3 2007-02-23 01:24:14 bylas + hghppv1.F,v 1.6 2007-02-07 18:45:25 d3p708 + kbppv3.F,v 1.22 2008-03-17 17:53:58 bylaska + psp.f,v 1.1 2001-08-30 00:38:59 edo + junk.f,v 1.1 2001-08-30 00:38:59 edo + HGH_local.F,v 1.4 2007-02-23 01:24:14 bylaska + integrate_stress_new.F,v 1.5 2007-09-12 17:31:27 byl + integrate_kbppv3d.f,v 1.1 2008-03-17 17:53:57 bylask + setup_kbpp.f,v 1.2 2002-08-21 21:56:13 bylaska + integrate_kbppv3_new.f,v 1.5 2007-09-12 17:31:27 byl + integrate_d_stress_new.F,v 1.1 2008-03-17 17:53:57 b + kbppv3d_stress.F,v 1.1 2008-03-17 17:53:58 bylaska + HGH_nonlocal.F,v 1.5 2007-02-23 01:24:14 bylaska + integrate_stress_ray.F,v 1.2 2007-08-28 20:22:38 byl + kbpp_ray.F,v 1.3 2008-03-17 17:53:58 bylaska + lcao_generate_kematrix.F,v 1.2 2001-12-02 19:38:12 b + lcao_make_psi.F,v 1.1 2001-12-01 23:13:26 bylaska + lcao_dnlist.F,v 1.3 2003-10-17 22:57:20 carlfahl + lcao_generate_vlmatrix.F,v 1.5 2009-02-07 03:50:40 b + lcao_generate_vnlmatrix.F,v 1.3 2008-11-05 00:49:47 + lcao_dnlist.fh,v 1.2 2001-12-05 01:51:19 bylaska + lcao_new_mix_dn.F,v 1.6 2005-07-12 21:26:33 bylaska + lcao_diis_dn.fh,v 1.1 2001-12-04 02:39:30 bylaska + lcao_diis.F,v 1.3 2003-10-17 22:57:20 carlfahl + lcao_write_matrix.F,v 1.4 2003-10-17 22:57:20 carlfa + lcao_write_psi.F,v 1.8 2007-09-24 16:58:13 bylaska + lcao_mlist.fh,v 1.1 2001-12-05 01:51:19 bylaska + lcao_diis.fh,v 1.1 2001-12-05 01:51:18 bylaska + lcao_generate_smatrix.F,v 1.1 2001-11-30 23:52:04 by + lcao_mlist.F,v 1.2 2003-10-17 22:57:20 carlfahl + lcao_new_dn.F,v 1.3 2005-07-12 21:26:33 bylaska + lcao_diis_dn.F,v 1.3 2003-10-17 22:57:20 carlfahl + lcao_generate_vhxcmatrix.F,v 1.9 2009-02-07 03:50:40 + lcao_wvfnc.F,v 1.25 2008-12-15 21:12:46 bylaska + lcao_init_dn.F,v 1.5 2009-02-07 03:50:40 bylaska + lcao_wvfnc_bak.F,v 1.4 2004-02-10 04:27:25 edo + pspw_noit_energy.F,v 1.1 2002-04-25 00:34:39 bylaska + cgminimize.F,v 1.28 2009-02-07 03:50:32 bylaska + pspw_bq_gradient.F,v 1.4 2008-12-04 00:45:03 bylaska + bybminimize2.F,v 1.6 2008-11-17 17:25:43 bylaska + bfgsminimize2.F,v 1.10 2008-09-03 17:07:40 bylaska + pspw_energy.F,v 1.1 2001-08-30 00:25:11 edo + cgsd_noit_energy.F,v 1.11 2008-11-17 17:25:44 bylask + cgsd_energy.F,v 1.83 2009-04-02 00:01:33 bylaska + mmmdv1.F,v 1.2 2009-03-26 00:19:00 bylaska + bfgsminimize3.F,v 1.9 2008-09-03 17:07:40 bylaska + cgmdv5.F,v 1.16 2009-03-26 00:18:59 bylaska + bfgsminimize.F,v 1.28 2008-09-03 17:07:39 bylaska + pspw_gradient.F,v 1.5 2007-03-27 02:02:49 bylaska + cgsd_input.F,v 1.10 2003-10-17 22:57:10 carlfahl + md_energy.F,v 1.1 2009-03-28 00:14:11 bylaska + cgsdv5.F,v 1.103 2009-01-28 01:25:23 bylaska + pspw_stress.F,v 1.2 2004-11-29 16:05:21 bylaska + cgminimize2.F,v 1.17 2009-02-07 03:50:32 bylaska + cgsd_excited.F,v 1.9 2008-09-11 21:26:47 bylaska + nominimize.F,v 1.10 2007-09-29 00:33:31 bylaska + cgsd_oep_eigenvalues.F,v 1.3 2003-07-20 16:47:00 byl + bybminimize.F,v 1.25 2008-09-11 21:26:47 bylaska + sdminimize.F,v 1.10 2007-03-19 19:05:37 bylaska + paw_force.F,v 1.15 2008-10-22 23:56:41 bylaska + paw_force_data.fh,v 1.4 2003-03-17 23:13:18 marat + paw_matrix_kin_data.fh,v 1.1 2003-02-11 00:48:17 mar + paw_energy_kin_atom.F,v 1.5 2007-10-01 22:53:27 byla + paw_matrix_kin.F,v 1.9 2007-10-01 23:02:13 bylaska + paw_energy_kin_atom.fh,v 1.1 2003-02-11 00:48:17 mar + paw_ovlp.fh,v 1.7 2003-03-11 00:55:29 marat + paw_overlap_matrix.fh,v 1.1 2003-02-10 23:08:30 byla + paw_overlap_matrix.F,v 1.17 2007-10-01 23:02:15 byla + paw_ovlp_data.fh,v 1.11 2006-02-11 02:50:48 bylaska + paw_ovlp.F,v 1.50 2006-02-11 02:50:48 bylaska + integrate.F,v 1.6 2005-01-30 07:16:18 bylaska + paw_utils.fh,v 1.2 2003-01-24 20:28:02 marat + paw_utils.F,v 1.4 2003-10-21 02:05:18 marat + integrate.fh,v 1.4 2005-01-30 07:16:18 bylaska + chkerr.F,v 1.1 2003-04-07 21:52:36 windus + bessel_transform.F,v 1.4 2003-10-21 02:05:18 marat + io_utils.F,v 1.5 2003-10-21 02:05:18 marat + paw_spher_grid.F,v 1.2 2006-02-11 02:50:48 bylaska + paw_gauss_weights.F,v 1.4 2006-02-11 02:50:48 bylask + paw_energy_ion_atom.fh,v 1.1 2003-02-11 21:11:30 mar + paw_energy_ion_atom.F,v 1.1 2003-02-11 21:11:30 mara + paw_matrix_ion_data.fh,v 1.1 2003-02-11 21:11:30 mar + paw_matrix_ion.F,v 1.7 2005-01-30 07:16:17 bylaska + paw_density_data.fh,v 1.2 2006-02-11 02:50:47 bylask + paw_density.F,v 1.8 2006-02-11 02:50:47 bylaska + paw_nonlocal.F,v 1.16 2006-02-11 02:50:48 bylaska + paw_nonlocal_data.fh,v 1.3 2006-02-11 02:50:48 bylas + paw_stress_fd.F,v 1.1 2004-11-29 16:05:18 bylaska + paw_update_unitcell.F,v 1.1 2004-11-29 16:05:19 byla + paw_stress_numerical.F,v 1.1 2004-11-29 16:05:19 byl + paw_geom.fh,v 1.3 2003-02-21 02:32:38 bylaska + paw_matrix_vloc_data.fh,v 1.1 2003-02-11 20:46:11 ma + paw_energy_vloc_atom.F,v 1.5 2003-02-14 19:54:05 d3j + paw_vloc.F,v 1.6 2009-02-07 03:50:26 bylaska + paw_energy_vloc_atom.fh,v 1.1 2003-02-11 20:46:11 ma + paw_matrix_vloc.F,v 1.6 2005-01-30 07:16:18 bylaska + paw_vloc_data.fh,v 1.1 2003-02-13 01:56:42 bylaska + paw_double_factorial.fh,v 1.1 2003-02-19 23:41:16 ma + paw_spher_func.F,v 1.8 2006-02-11 02:50:48 bylaska + paw_gamma_function.fh,v 1.1 2003-02-19 23:41:16 mara + paw_hypergeom.fh,v 1.1 2003-02-19 23:41:16 marat + paw_double_factorial.F,v 1.2 2003-02-20 18:19:26 edo + paw_spher_func.fh,v 1.2 2006-02-11 02:50:48 bylaska + paw_inner_loop_md.F,v 1.15 2009-02-07 03:50:22 bylas + paw_output.F,v 1.5 2007-10-15 15:46:44 d3p307 + psi_marat_write.F,v 1.8 2009-02-07 03:50:22 bylaska + paw_cpmd.F,v 1.27 2008-10-22 23:56:39 bylaska + paw_inner_loop.F,v 1.45 2009-02-07 03:50:22 bylaska + paw_sd.F,v 1.83 2008-09-15 20:52:33 bylaska + paw_xc_work_data.fh,v 1.3 2006-02-11 02:50:49 bylask + paw_vosko.F,v 1.5 2006-02-11 02:50:49 bylaska + paw_xc.fh,v 1.1 2003-02-21 21:09:38 marat + paw_dirac_x.F,v 1.1 2003-02-19 01:02:04 marat + paw_xc_data.fh,v 1.6 2006-02-11 02:50:49 bylaska + paw_xc.F,v 1.21 2006-04-08 00:25:48 bylaska + paw_matrix_core_data.fh,v 1.1 2003-02-11 21:50:52 ma + paw_energy_core_atom.F,v 1.6 2005-01-31 02:09:38 byl + paw_matrix_core.F,v 1.5 2003-10-21 02:05:16 marat + paw_energy_core_atom.fh,v 1.2 2003-02-21 18:38:45 ma + task_paw.F,v 1.9 2004-11-29 16:05:18 bylaska + paw_proj.fh,v 1.5 2003-01-28 02:03:40 marat + paw_proj_data.fh,v 1.4 2003-01-30 21:54:08 marat + paw_proj.F,v 1.39 2009-02-09 02:56:54 bylaska + paw_comp_charge_data.fh,v 1.7 2006-01-12 00:54:01 by + paw_comp_charge.F,v 1.26 2006-02-11 02:50:47 bylaska + paw_comp_charge_matrix.fh,v 1.3 2003-01-30 20:50:39 + paw_comp_charge_matrix.F,v 1.9 2005-01-30 07:16:17 b + 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2007-03-28 03:56:11 bylaska + cloak.F,v 1.9 2008-05-13 20:53:05 bylaska + c_balance.F,v 1.2 2008-05-13 02:10:22 bylaska + strfac_common.fh,v 1.3 2005-09-07 17:33:05 bylaska + cram.F,v 1.38 2009-02-08 03:26:12 bylaska + cloak_common.fh,v 1.1 2001-12-08 01:06:38 bylaska + c_G_init.F,v 1.5 2008-05-13 02:10:22 bylaska + G_init.F,v 1.9 2007-02-08 22:18:05 bylaska + mask_common.fh,v 1.1 2002-01-14 19:20:31 bylaska + pack.F,v 1.33 2009-02-07 03:50:18 bylaska + balance_common.fh,v 1.1 2001-12-11 19:02:40 bylaska + check_real.f,v 1.2 2001-12-12 02:42:26 bylaska + balance.F,v 1.9 2007-04-11 23:41:15 bylaska + mask_init.F,v 1.10 2006-08-13 01:03:25 bylaska + cstrfac_common.fh,v 1.3 2002-06-06 16:22:57 bylaska + cram_common.fh,v 1.4 2008-09-03 17:07:37 bylaska + lattice.f,v 1.13 2008-09-03 17:07:37 bylaska + cstrfac.F,v 1.14 2008-06-06 01:26:58 d3p708 + Parallel.F,v 1.4 2008-04-21 22:20:45 bylaska + stupid_mpi4.fh,v 1.4 2008-11-17 17:25:42 bylaska + Parallel-tcgmsg.F,v 1.10 2008-09-22 22:53:47 bylaska + Parallel.fh,v 1.2 2008-04-21 19:34:27 bylaska + Parallel-mpi.F,v 1.14 2008-11-17 17:25:42 bylaska + nwpw_gaunt.fh,v 1.2 2006-02-11 02:50:47 bylaska + nwpw_gaunt_data.fh,v 1.4 2006-02-11 02:50:47 bylaska + nwpw_gaunt.F,v 1.7 2006-02-11 02:50:47 bylaska + nwpw_default.F,v 1.14 2008-06-06 17:46:43 d3p708 + + module fft + ----------- + drain2.F,v 1.2 1997-11-04 10:07:36 d3e129 + chk3d.F,v 1.5 2000-10-23 15:51:57 windus + xstop.F,v 1.2 1997-11-04 10:07:49 d3e129 + fillup2.F,v 1.2 1997-11-04 10:07:37 d3e129 + drain.F,v 1.5 1997-11-04 10:07:36 d3e129 + fillup.F,v 1.5 1997-11-04 10:07:37 d3e129 + pfft1i.F,v 1.2 1997-11-04 10:07:46 d3e129 + pairup.F,v 1.2 1997-11-04 10:07:43 d3e129 + lstcnt.F,v 1.2 1997-11-04 10:07:39 d3e129 + const.h,v 1.2 1997-11-04 10:07:34 d3e129 + wrkspc2.F,v 1.7 2000-10-25 22:50:11 windus + wrkspc.F,v 1.2 1997-11-04 10:07:48 d3e129 + prfft.F,v 1.2 1997-11-04 10:07:46 d3e129 + lstind.F,v 1.3 1997-11-04 10:07:39 d3e129 + pfft.F,v 1.2 1997-11-04 10:07:43 d3e129 + mapchk.F,v 1.2 1997-11-04 10:07:40 d3e129 + mcfftr.F,v 1.3 2000-10-25 22:50:10 windus + icopy.F,v 1.2 1997-11-04 10:07:38 d3e129 + mrfftr.F,v 1.3 2000-10-25 22:50:10 windus + datasize.h,v 1.7 2000-08-29 23:18:46 edo + prfft3.F,v 1.3 1999-07-08 19:10:55 d3e129 + prffti.F,v 1.2 1997-11-04 10:07:47 d3e129 + blktrn.F,v 1.3 1997-11-04 10:07:33 d3e129 + dcopy.F,v 1.2 1997-11-04 10:07:35 d3e129 + igdiff.F,v 1.4 1998-11-26 22:57:31 d3g270 + mapfil.F,v 1.2 1997-11-04 10:07:41 d3e129 + mfftc1.F,v 1.2 1997-11-04 10:07:42 d3e129 + pfft1.F,v 1.2 1997-11-04 10:07:44 d3e129 + pfft3d.F,v 1.4 1999-07-08 19:10:55 d3e129 + mfftr1.F,v 1.2 1997-11-04 10:07:42 d3e129 + prlst2.F,v 1.2 1997-11-04 10:07:48 d3e129 + gexit.F,v 1.5 2000-07-13 22:28:17 d3g270 + dradf2.F,v 1.3 1997-12-10 01:21:05 d3g270 + dradf2.F,v 1.3 1997-12-10 01:21:05 d3g270 + drfftb.F,v 1.2 1997-11-04 10:07:28 d3e129 + dpssb3.F,v 1.2 1997-11-04 10:07:20 d3e129 + dradf3.F,v 1.3 1997-12-10 01:21:05 d3g270 + dradf3.F,v 1.3 1997-12-10 01:21:05 d3g270 + dpssb4.F,v 1.2 1997-11-04 10:07:21 d3e129 + dradb5.F,v 1.3 1997-12-10 01:21:04 d3g270 + dradb5.F,v 1.3 1997-12-10 01:21:04 d3g270 + dpssf3.F,v 1.2 1997-11-04 10:07:22 d3e129 + dpssf4.F,v 1.2 1997-11-04 10:07:23 d3e129 + dpssb5.F,v 1.2 1997-11-04 10:07:21 d3e129 + drfftf.F,v 1.2 1997-11-04 10:07:29 d3e129 + drfti1.F,v 1.5 2001-11-30 23:59:08 d3e129 + dpssf.F,v 1.2 1997-11-04 10:07:22 d3e129 + dcfftb.F,v 1.2 1997-11-04 10:07:16 d3e129 + dradf5.F,v 1.3 1997-12-10 01:21:06 d3g270 + dradf5.F,v 1.3 1997-12-10 01:21:06 d3g270 + dcfti1.F,v 1.4 2001-11-30 23:59:08 d3e129 + dpssb2.F,v 1.2 1997-11-04 10:07:20 d3e129 + dradb2.F,v 1.3 1997-12-10 01:21:02 d3g270 + dradb2.F,v 1.3 1997-12-10 01:21:02 d3g270 + dcfftf.F,v 1.2 1997-11-04 10:07:17 d3e129 + dpssf2.F,v 1.2 1997-11-04 10:07:22 d3e129 + dradfg.F,v 1.8 2000-10-25 22:50:10 windus + dradfg.F,v 1.8 2000-10-25 22:50:10 windus + dcftf1.F,v 1.3 2001-11-30 23:59:08 d3e129 + dradbg.F,v 1.5 1997-12-11 08:29:47 d3e129 + drffti.F,v 1.2 1997-11-04 10:07:29 d3e129 + drftb1.F,v 1.5 2001-11-30 23:59:08 d3e129 + drftb1.F,v 1.5 2001-11-30 23:59:08 d3e129 + dcftb1.F,v 1.3 2001-11-30 21:36:02 d3e129 + dradb4.F,v 1.3 1997-12-10 01:21:04 d3g270 + dradb4.F,v 1.3 1997-12-10 01:21:04 d3g270 + dradb3.F,v 1.3 1997-12-10 01:21:03 d3g270 + dradb3.F,v 1.3 1997-12-10 01:21:03 d3g270 + drftf1.F,v 1.3 2001-11-30 23:59:08 d3e129 + dpssb.F,v 1.2 1997-11-04 10:07:19 d3e129 + dradf4.F,v 1.3 1997-12-10 01:21:06 d3g270 + dradf4.F,v 1.3 1997-12-10 01:21:06 d3g270 + dcffti.F,v 1.2 1997-11-04 10:07:17 d3e129 + dpssf5.F,v 1.2 1997-11-04 10:07:23 d3e129 + mympi.F,v 1.2 1997-11-04 10:07:53 d3e129 + myprocs.fh,v 1.2 1997-11-04 10:07:55 d3e129 + mympic.c,v 1.2 1997-11-04 10:07:55 d3e129 + parms.fh,v 1.2 1997-11-04 10:07:56 d3e129 + testfft3.F,v 1.5 1997-11-04 10:07:56 d3e129 + mympi.h,v 1.2 1997-11-04 10:07:54 d3e129 + nwfft3d.F,v 1.13 2003-10-17 22:54:57 carlfahl + iessl.F,v 1.3 2003-10-17 22:54:56 carlfahl + + module python + -------------- + task_python.c,v 1.12 2007-07-26 21:05:03 d3p852 + nwchem_wrap.c,v 1.52 2009-02-16 19:38:27 jhammond + nw_inp_from_string.c,v 1.14 2007-08-21 17:20:40 d3p8 + python_input.F,v 1.3 2003-10-17 22:58:02 carlfahl + + module analyz + -------------- + ana_wrtpdb.F,v 1.5 2001-03-23 18:37:05 d3j191 + ana_rtdbin.F,v 1.5 2003-10-19 03:31:01 d3j191 + ana_data.F,v 1.2 1999-01-29 18:10:38 d3j191 + ana_tag.F,v 1.10 2003-10-19 03:31:01 d3j191 + ana_super.F,v 1.3 1999-07-29 01:07:23 d3e129 + ana_rdfram.F,v 1.35 2006-09-11 21:22:33 d3j191 + ana_pltgrd.F,v 1.23 2005-12-17 01:08:52 d3j191 + ana_inirms.F,v 1.2 2000-03-16 20:45:37 d3j191 + ana_select.F,v 1.13 2003-12-03 05:04:05 d3j191 + ana_rdf.F,v 1.1 2004-03-06 03:41:15 d3j191 + ana_rdhdr.F,v 1.17 2006-03-23 01:12:26 d3j191 + ana_sizref.F,v 1.6 2003-12-03 05:04:05 d3j191 + ana_input.F,v 1.74 2007-02-06 16:32:21 d3j191 + ana_init.F,v 1.18 2003-12-03 05:04:04 d3j191 + ana_rmsdev.F,v 1.10 2007-02-06 16:32:22 d3j191 + ana_torsion.F,v 1.3 2000-05-01 18:46:30 d3j191 + ana_bond.F,v 1.4 2002-06-25 18:33:24 d3j191 + ana_define.F,v 1.6 2003-10-19 03:31:01 d3j191 + ana_params.fh,v 1.2 2001-01-18 23:54:57 d3j191 + ana_finish.F,v 1.24 2003-12-03 05:04:04 d3j191 + ana_xaver.F,v 1.2 2007-01-15 23:09:47 d3j191 + ana_wtfram.F,v 1.57 2007-02-06 16:32:22 d3j191 + ana_atrad.F,v 1.3 2000-07-06 18:46:58 d3j191 + ana_groups.F,v 1.16 2007-02-06 16:32:21 d3j191 + ana_groups.F,v 1.16 2007-02-06 16:32:21 d3j191 + super.F,v 1.2 1999-07-29 01:07:23 d3e129 + ana_rama.F,v 1.5 2002-08-01 15:14:02 d3j191 + ana_task.F,v 1.110 2009-01-12 16:57:48 d3p307 + analyz.F,v 1.2 1999-01-29 18:10:44 d3j191 + ana_report.F,v 1.4 2003-10-19 03:31:01 d3j191 + ana_wrtxyz.F,v 1.3 2000-08-01 17:32:18 d3j191 + ana_wthdr.F,v 1.20 2007-02-06 16:32:22 d3j191 + ana_initx.F,v 1.2 1999-01-29 18:10:40 d3j191 + ana_rdref.F,v 1.11 2003-10-19 03:31:01 d3j191 + ana_rdref.F,v 1.11 2003-10-19 03:31:01 d3j191 + ana_common.fh,v 1.67 2006-09-11 21:22:33 d3j191 + ana_covar.F,v 1.14 2007-01-15 23:09:47 d3j191 + ana_diel.F,v 1.1 2003-12-08 19:37:41 d3j191 + ana_angle.F,v 1.2 2000-05-01 18:46:30 d3j191 + + module nwmd + ------------ + md_main.F,v 1.216 2008-07-03 18:05:48 d3j191 + prp_main.F,v 1.106 2008-07-03 18:05:48 d3j191 + md_finish.F,v 1.41 2008-08-22 21:35:13 marat + constants.fh,v 1.1 2000-04-04 18:08:17 d3j191 + md_common.fh,v 1.88 2008-07-03 18:05:48 d3j191 + prp_common.fh,v 1.35 2008-07-03 18:05:48 d3j191 + prp_init.F,v 1.69 2008-07-03 18:05:48 d3j191 + nwmd.F,v 1.10 2003-08-07 00:24:45 d3j191 + md_start.F,v 1.173 2008-07-08 14:52:13 d3j191 + md_input.F,v 1.92 2008-07-03 18:05:48 d3j191 + + module cafe + ------------ + pme_fft.F,v 1.21 2004-01-31 20:17:09 d3j191 + cf_forces.F,v 1.4 1999-07-29 00:57:12 d3e129 + cf_list.F,v 1.33 2006-09-18 15:42:14 d3j191 + cf_init.F,v 1.110 2007-08-03 19:16:45 d3j191 + cf_induce.F,v 1.9 2005-01-08 19:17:20 d3j191 + pme_init.F,v 1.23 2004-03-26 23:40:28 d3j191 + cf_pbc.F,v 1.6 2000-03-17 05:30:27 d3j191 + cf_common.fh,v 1.53 2006-09-18 15:42:14 d3j191 + pme_common.fh,v 1.9 2004-03-26 23:40:28 d3j191 + cf_d.F,v 1.7 2003-10-19 03:30:56 d3j191 + cf_d.F,v 1.7 2003-10-19 03:30:56 d3j191 + cf_d.F,v 1.7 2003-10-19 03:30:56 d3j191 + cf_forcep.F,v 1.2 1999-07-29 00:57:12 d3e129 + cf_funcs.fh,v 1.2 1999-02-17 03:33:26 d3j191 + cf_finish.F,v 1.23 2006-09-18 15:42:14 d3j191 + cf_grid.F,v 1.20 2004-12-08 20:37:12 d3j191 + cf_pairs.F,v 1.15 2006-09-18 15:42:14 d3j191 + cf_rdgeom.F,v 1.12 2005-01-08 20:24:31 d3j191 + cf_shake.F,v 1.27 2006-09-18 15:42:15 d3j191 + cf_hopping.F,v 1.17 2006-09-18 15:42:14 d3j191 + pme_grid.F,v 1.35 2004-03-26 23:40:28 d3j191 + cf_fp.F,v 1.2 1999-07-29 00:57:12 d3e129 + cf_f.fh,v 1.66 2008-04-01 16:34:50 d3j191 + cf_f.fh,v 1.66 2008-04-01 16:34:50 d3j191 + cf_f.fh,v 1.66 2008-04-01 16:34:50 d3j191 + cf_f.fh,v 1.66 2008-04-01 16:34:50 d3j191 + cf_f.fh,v 1.66 2008-04-01 16:34:50 d3j191 + cf_f.fh,v 1.66 2008-04-01 16:34:50 d3j191 + cf_f.fh,v 1.66 2008-04-01 16:34:50 d3j191 + cf_f.fh,v 1.66 2008-04-01 16:34:50 d3j191 + cf_f.fh,v 1.66 2008-04-01 16:34:50 d3j191 + cf_forces.fh,v 1.24 2006-09-18 15:42:14 d3j191 + cf_rdtop.F,v 1.37 2007-08-03 19:16:45 d3j191 + cf_main.F,v 1.182 2008-08-22 21:15:58 bert + + module space + ------------- + sp_main.F,v 1.98 2006-09-18 15:44:09 d3j191 + sp_common.fh,v 1.50 2005-09-14 22:15:51 d3j191 + sp_init.F,v 1.145 2005-11-11 17:48:18 d3j191 + + module drdy + ------------ + diagf.F,v 1.3 2001-01-19 17:43:11 windus + nwc_s2.F,v 1.9 2003-10-17 22:54:46 carlfahl + ratoms.F,v 1.5 2003-10-17 22:54:46 carlfahl + euler.F,v 1.3 2001-01-19 17:43:11 windus + io.F,v 1.2 2003-10-17 22:54:46 carlfahl + moiten.F,v 1.4 2003-10-17 22:54:46 carlfahl + drdy_input.F,v 1.11 2003-10-17 22:54:46 carlfahl + icint.F,v 1.4 2003-10-17 22:54:46 carlfahl + path2.F,v 1.4 2003-10-17 22:54:46 carlfahl + drdy_sort.F,v 1.2 2003-10-27 23:09:07 marat + potsp.F,v 1.3 2001-02-01 01:01:50 windus + dsdt.F,v 1.3 2001-01-19 17:43:11 windus + nwc_s1.F,v 1.8 2003-10-17 22:54:46 carlfahl + pmlqsp.F,v 1.4 2003-10-17 22:54:46 carlfahl + Input_for_drdy.F,v 1.9 2003-10-17 22:54:45 carlfahl + rgener.F,v 1.5 2003-10-17 22:54:46 carlfahl + nwc_drdyP.fh,v 1.5 2001-04-25 16:42:08 windus + pot1.F,v 1.4 2001-01-31 21:42:08 windus + drdy_synch.F,v 1.11 2003-10-17 22:54:46 carlfahl + getstr.F,v 1.2 2003-10-17 22:54:46 carlfahl + rphwrt.F,v 1.6 2003-10-27 01:29:32 edo + cfloat.F,v 1.4 2003-10-17 22:54:45 carlfahl + read_drdy_rtdb.F,v 1.4 2003-10-17 22:54:46 carlfahl + potset_nwchem.F,v 1.4 2003-10-17 22:54:46 carlfahl + restor.F,v 1.4 2003-10-17 22:54:46 carlfahl + drdy_nwc_get.F,v 1.4 2003-10-17 22:54:46 carlfahl + drdy_center.F,v 1.1 2003-04-07 20:51:58 windus + pmcube.F,v 1.3 2001-01-19 17:43:12 windus + rgsad.F,v 1.4 2003-10-17 22:54:46 carlfahl + drdy.F,v 1.6 2003-10-17 22:54:46 carlfahl + fdiag.F,v 1.1 2001-01-19 17:43:12 windus + react2.F,v 1.3 2001-01-19 17:43:13 windus + rotg.F,v 1.3 2001-01-19 17:43:14 windus + rotf.F,v 1.3 2001-01-19 17:43:14 windus + rstat.F,v 1.4 2003-10-17 22:54:46 carlfahl + tranf.F,v 1.3 2001-01-19 17:43:15 windus + mxlneq.F,v 1.4 2003-10-17 22:54:46 carlfahl + rpath.F,v 1.4 2003-10-17 22:54:46 carlfahl + rotmat.F,v 1.3 2001-01-19 17:43:14 windus + rgeom.F,v 1.4 2003-10-17 22:54:46 carlfahl + saddle.F,v 1.3 2001-01-19 17:43:14 windus + react.F,v 1.3 2001-01-19 17:43:13 windus + pythag.F,v 1.1 2001-01-19 17:43:13 windus + pot2.F,v 1.4 2001-01-31 21:42:08 windus + path.F,v 1.5 2007-01-18 16:52:03 d3p307 + setpth.F,v 1.4 2003-10-17 22:54:46 carlfahl + projct.F,v 1.2 2007-01-18 17:15:01 d3p307 + rword.F,v 1.2 2001-01-08 15:52:01 windus + atsym.F,v 1.1 2001-01-19 17:43:11 windus + wfiles.F,v 1.4 2003-10-17 22:54:46 carlfahl + trans.F,v 1.3 2001-01-19 17:43:15 windus + rotx.F,v 1.3 2001-01-19 17:43:14 windus + nwc_gen.F,v 1.12 2007-01-18 18:06:09 d3p307 + drdyP.fh,v 1.2 2001-01-19 17:43:11 windus + rline.F,v 1.3 2001-01-19 17:43:14 windus + pmclqa.F,v 1.3 2001-01-19 17:43:12 windus + pmlqa.F,v 1.5 2003-10-17 22:54:46 carlfahl + sumout.F,v 1.1 2001-01-19 17:43:14 windus + + module vscf + ------------ + vscf_input.F,v 1.4 2007-04-06 16:29:19 windus + vscf.F,v 1.15 2007-10-09 17:06:13 bert + + module qmmm + ------------ + qmmm_params.fh,v 1.10 2006-02-14 01:08:56 marat + qmmm.F,v 1.70 2007-10-15 15:32:42 bert + task_qmmm_energy.F,v 1.35 2006-05-30 22:20:40 marat + task_qmmm_energy.F,v 1.35 2006-05-30 22:20:40 marat + task_qmmm_energy.F,v 1.35 2006-05-30 22:20:40 marat + qmmm_link.F,v 1.5 2005-12-03 00:53:54 marat + qmmm_link_data.fh,v 1.1 2005-06-02 19:59:04 marat + qmmm_lbfgsb.F,v 1.11 2008-12-04 17:01:00 d3p852 + qmmm_esp.F,v 1.26 2006-04-09 07:18:57 marat + qmmm_esp.F,v 1.26 2006-04-09 07:18:57 marat + qmmm.fh,v 1.30 2006-02-22 01:12:07 marat + qmmm_bq_data.fh,v 1.9 2005-12-16 02:18:07 marat + qmmm_output.F,v 1.23 2006-03-07 23:15:51 marat + task_qmmm_gradient.F,v 1.55 2007-09-10 02:37:31 mara + qmmm_data.fh,v 1.24 2006-02-22 01:12:07 marat + qmmm_geom_data.fh,v 1.3 2005-06-15 05:39:00 marat + mm_interface.F,v 1.91 2007-10-09 17:11:21 marat + qmmm_cons.F,v 1.21 2006-02-09 07:53:25 marat + task_qmmm_optimize.F,v 1.59 2009-02-03 18:13:20 mara + task_qmmm_optimize.F,v 1.59 2009-02-03 18:13:20 mara + task_qmmm_optimize.F,v 1.59 2009-02-03 18:13:20 mara + task_qmmm_optimize.F,v 1.59 2009-02-03 18:13:20 mara + task_qmmm_optimize.F,v 1.59 2009-02-03 18:13:20 mara + task_qmmm_optimize.F,v 1.59 2009-02-03 18:13:20 mara + task_qmmm_optimize.F,v 1.59 2009-02-03 18:13:20 mara + qmmm_bq.F,v 1.16 2008-09-05 18:35:06 marat + task_qmmm_abc.F,v 1.12 2006-06-09 20:58:55 edo + task_qmmm_dynamics.F,v 1.10 2006-02-17 20:18:43 mara + task_qmmm_dynamics.F,v 1.10 2006-02-17 20:18:43 mara + task_qmmm_dynamics.F,v 1.10 2006-02-17 20:18:43 mara + qmmm_pes.F,v 1.15 2009-02-03 18:14:53 marat + qmmm_pes.F,v 1.15 2009-02-03 18:14:53 marat + qmmm_geom.F,v 1.91 2006-05-28 00:18:03 marat + qmmm_property.F,v 1.1 2006-01-22 07:03:30 marat + qmmm_main.F,v 1.45 2005-12-16 02:18:07 marat + mm_utils.fh,v 1.10 2005-10-12 00:46:32 marat + task_qmmm_fep.F,v 1.9 2009-02-03 18:14:15 marat + qmmm_utils.F,v 1.21 2007-10-09 17:20:41 marat + qmmm_cons_data.fh,v 1.1 2005-08-16 22:09:42 marat + + module qmd + ----------- + qmd_common.fh,v 1.1 2000-10-24 02:37:35 d3j191 + qmd_main.F,v 1.3 2003-10-17 22:58:06 carlfahl + qmd_start.F,v 1.2 2003-10-17 22:58:06 carlfahl + + module etrans + -------------- + et_dgefa.F,v 1.4 2003-03-20 20:45:33 edo + et_calc.F,v 1.24 2005-10-04 01:35:49 edo + et_input.F,v 1.9 2003-10-17 22:54:54 carlfahl + et_det.F,v 1.6 2003-10-27 23:17:44 marat + et_vectors_inp.F,v 1.3 2004-04-23 20:35:45 edo + et_2e.F,v 1.16 2003-10-17 22:54:54 carlfahl + + module tce + ----------- + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t2.F,v 1.4 2007-09-19 22:15:21 d3p975 + mbpt3_t1.F,v 1.3 2005-12-16 22:04:52 kowalski + mbpt3_t1.F,v 1.3 2005-12-16 22:04:52 kowalski + mbpt3_t1.F,v 1.3 2005-12-16 22:04:52 kowalski + mbpt3_t1.F,v 1.3 2005-12-16 22:04:52 kowalski + mbpt3_t1.F,v 1.3 2005-12-16 22:04:52 kowalski + mbpt3_t1.F,v 1.3 2005-12-16 22:04:52 kowalski + mbpt3_t1.F,v 1.3 2005-12-16 22:04:52 kowalski + mbpt3_t1.F,v 1.3 2005-12-16 22:04:52 kowalski + mbpt3_t1.F,v 1.3 2005-12-16 22:04:52 kowalski + mbpt3_e.F,v 1.3 2005-12-16 22:04:52 kowalski + mbpt3_e.F,v 1.3 2005-12-16 22:04:52 kowalski + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce.py,v 1.10 2002/12/01 21:37:34 sohirata + tce_create_y4.F,v 1.3 2008-02-16 02:42:55 jhammond + tce_create_y1.F,v 1.3 2008-02-16 02:42:54 jhammond + get_hash_block_ma.F,v 1.1 2008-10-08 20:46:07 kowals + beta_3_4_10_7.F,v 1.1 2007-10-29 02:27:53 jhammond + offset_beta_3_4_8_1.F,v 1.1 2007-10-29 02:28:13 jham + beta_3_7_8.F,v 1.1 2007-10-29 02:27:59 jhammond + beta_1_4_6_3_1.F,v 1.1 2007-10-29 02:27:48 jhammond + beta_3_4_10_4.F,v 1.1 2007-10-29 02:27:52 jhammond + beta_2.F,v 1.1 2007-10-29 02:27:48 jhammond + beta_3_7_2.F,v 1.1 2007-10-29 02:27:57 jhammond + offset_beta_1_1_2_1.F,v 1.1 2007-10-29 02:28:02 jham + offset_beta_3_6_4_2_1.F,v 1.1 2007-10-29 02:28:13 jh + offset_beta_1_2_2_1.F,v 1.1 2007-10-29 02:28:03 jham + offset_beta_3_1_4_1.F,v 1.1 2007-10-29 02:28:09 jham + beta_4_3.F,v 1.1 2007-10-29 02:28:00 jhammond + beta_3_2_9_1_1.F,v 1.1 2007-10-29 02:27:51 jhammond + beta_3_7_5_2.F,v 1.1 2007-10-29 02:27:58 jhammond + offset_beta_3_4_14_1_1.F,v 1.1 2007-10-29 02:28:12 j + offset_beta_3_7_7_1.F,v 1.1 2007-10-29 02:28:14 jham + beta_1_3_1_7.F,v 1.1 2007-10-29 02:27:44 jhammond + beta_1_3_6_2.F,v 1.1 2007-10-29 02:27:45 jhammond + beta_3_4_4.F,v 1.1 2007-10-29 02:27:54 jhammond + beta_3_7_3_1.F,v 1.1 2007-10-29 02:27:57 jhammond + beta_3_7_6_2.F,v 1.1 2007-10-29 02:27:59 jhammond + beta_3_7_5_1.F,v 1.1 2007-10-29 02:27:58 jhammond + offset_beta_4_2_1.F,v 1.1 2007-10-29 02:28:14 jhammo + beta_3_6_1_2.F,v 1.1 2007-10-29 02:27:56 jhammond + offset_beta_1_3_1_3_1.F,v 1.1 2007-10-29 02:28:03 jh + beta_3_4_3_2.F,v 1.1 2007-10-29 02:27:54 jhammond + beta_1_1_1_1_1.F,v 1.1 2007-10-29 02:27:41 jhammond + beta_3_7_6_1.F,v 1.1 2007-10-29 02:27:59 jhammond + beta_1_3_6_2_1.F,v 1.1 2007-10-29 02:27:45 jhammond + offset_beta_3_7_8_1.F,v 1.1 2007-10-29 02:28:14 jham + beta_3_4_10_8.F,v 1.1 2007-10-29 02:27:53 jhammond + offset_beta_1_1_1_2_1.F,v 1.1 2007-10-29 02:28:02 jh + offset_beta_1_4_6_1_1_1.F,v 1.1 2007-10-29 02:28:08 + beta_4_1_1.F,v 1.1 2007-10-29 02:28:00 jhammond + beta_1_3_1_2.F,v 1.1 2007-10-29 02:27:43 jhammond + beta_1_4_6_2.F,v 1.1 2007-10-29 02:27:48 jhammond + offset_beta_3_5_1_1.F,v 1.1 2007-10-29 02:28:13 jham + beta_3_2_3.F,v 1.1 2007-10-29 02:27:50 jhammond + beta_3_7_6_4_1.F,v 1.1 2007-10-29 02:27:59 jhammond + beta_3_4_8.F,v 1.1 2007-10-29 02:27:55 jhammond + beta_3_2_3_1.F,v 1.1 2007-10-29 02:27:50 jhammond + offset_beta_1_4_1_5_1.F,v 1.1 2007-10-29 02:28:06 jh + beta_3_6_1_1.F,v 1.1 2007-10-29 02:27:56 jhammond + beta_3_4_2.F,v 1.1 2007-10-29 02:27:54 jhammond + beta_3_2_4.F,v 1.1 2007-10-29 02:27:51 jhammond + beta_3_6_4.F,v 1.1 2007-10-29 02:27:56 jhammond + beta_3_6.F,v 1.1 2007-10-29 02:27:56 jhammond + beta_1_3_1_8.F,v 1.1 2007-10-29 02:27:44 jhammond + beta_3_4_5.F,v 1.1 2007-10-29 02:27:55 jhammond + offset_beta_1_4_1_1.F,v 1.1 2007-10-29 02:28:06 jham + beta_3_6_6_1.F,v 1.1 2007-10-29 02:27:57 jhammond + beta_1_1_3_2_1.F,v 1.1 2007-10-29 02:27:42 jhammond + beta_3_7_4_1_2.F,v 1.1 2007-10-29 02:27:57 jhammond + beta_1_4_1_1_2_1.F,v 1.1 2007-10-29 02:27:46 jhammon + beta_3_6_7_1_1.F,v 1.1 2007-10-29 02:27:57 jhammond + beta_1_4_1_2.F,v 1.1 2007-10-29 02:27:46 jhammond + beta_3_4_13_2_1.F,v 1.1 2007-10-29 02:27:54 jhammond + beta_4_2.F,v 1.1 2007-10-29 02:28:00 jhammond + beta_3_4_10_8_1.F,v 1.1 2007-10-29 02:27:53 jhammond + beta_1_1_2_1.F,v 1.1 2007-10-29 02:27:41 jhammond + beta_3_1_4_1.F,v 1.1 2007-10-29 02:27:49 jhammond + beta_3_7_4_4_1.F,v 1.1 2007-10-29 02:27:58 jhammond + beta_1_1_3_2.F,v 1.1 2007-10-29 02:27:42 jhammond + offset_beta_3_2_5_1.F,v 1.1 2007-10-29 02:28:10 jham + offset_beta_1_1_3_1_1.F,v 1.1 2007-10-29 02:28:02 jh + beta_1_4_1_3_2.F,v 1.1 2007-10-29 02:27:46 jhammond + beta_2_1_3.F,v 1.1 2007-10-29 02:27:48 jhammond + beta_3_7_4_4.F,v 1.1 2007-10-29 02:27:58 jhammond + offset_beta_2_1_3_1.F,v 1.1 2007-10-29 02:28:08 jham + beta_1_3_1_3.F,v 1.1 2007-10-29 02:27:43 jhammond + beta_3_1_2_2.F,v 1.1 2007-10-29 02:27:49 jhammond + beta_3_4_12.F,v 1.1 2007-10-29 02:27:53 jhammond + beta_3_2_2.F,v 1.1 2007-10-29 02:27:50 jhammond + offset_beta_1_3_7_1.F,v 1.1 2007-10-29 02:28:05 jham + beta_1_4_1_1_2.F,v 1.1 2007-10-29 02:27:46 jhammond + beta_3_4_10_8_1_1.F,v 1.1 2007-10-29 02:27:53 jhammo + beta_3_7.F,v 1.1 2007-10-29 02:27:57 jhammond + beta_3_2_9_2_1.F,v 1.1 2007-10-29 02:27:52 jhammond + offset_beta_3_4_2_1.F,v 1.1 2007-10-29 02:28:12 jham + beta_1_2_3_1_1.F,v 1.1 2007-10-29 02:27:43 jhammond + beta_3_4_10.F,v 1.1 2007-10-29 02:27:52 jhammond + beta_4.F,v 1.1 2007-10-29 02:28:00 jhammond + beta_3_7_7.F,v 1.1 2007-10-29 02:27:59 jhammond + offset_beta_1_1_3_1.F,v 1.1 2007-10-29 02:28:02 jham + beta_1_2_1_1.F,v 1.1 2007-10-29 02:27:42 jhammond + offset_beta_1_4_6_1_1.F,v 1.1 2007-10-29 02:28:08 jh + beta_1_3.F,v 1.1 2007-10-29 02:27:43 jhammond + offset_beta_1_3_7_2_1.F,v 1.1 2007-10-29 02:28:05 jh + beta_3_2_2_3_1.F,v 1.1 2007-10-29 02:27:50 jhammond + beta_3_2_5.F,v 1.1 2007-10-29 02:27:51 jhammond + beta_3_4_10_1.F,v 1.1 2007-10-29 02:27:52 jhammond + beta_3_2_8_1.F,v 1.1 2007-10-29 02:27:51 jhammond + beta_1_2_2.F,v 1.1 2007-10-29 02:27:42 jhammond + beta_1_3_4_1_1.F,v 1.1 2007-10-29 02:27:44 jhammond + offset_beta_1_1_2_2_1.F,v 1.1 2007-10-29 02:28:02 jh + beta_1_4_3_3.F,v 1.1 2007-10-29 02:27:47 jhammond + beta_3_7_4_3_2_1.F,v 1.1 2007-10-29 02:27:58 jhammon + beta_1_3_7.F,v 1.1 2007-10-29 02:27:45 jhammond + offset_beta_3_2_6_1.F,v 1.1 2007-10-29 02:28:10 jham + beta_1_4_1_4.F,v 1.1 2007-10-29 02:27:46 jhammond + beta_3_7_5_2_1.F,v 1.1 2007-10-29 02:27:58 jhammond + beta_1_1_2_2.F,v 1.1 2007-10-29 02:27:42 jhammond + beta_3_3.F,v 1.1 2007-10-29 02:27:52 jhammond + beta_1_4_4_1_1.F,v 1.1 2007-10-29 02:27:47 jhammond + beta_2_1_2_1.F,v 1.1 2007-10-29 02:27:48 jhammond + beta_1_4_6_2_1.F,v 1.1 2007-10-29 02:27:48 jhammond + offset_beta_3_4_14_2_1.F,v 1.1 2007-10-29 02:28:12 j + beta_3_7_4_5_1.F,v 1.1 2007-10-29 02:27:58 jhammond + beta_1_3_3_1_1.F,v 1.1 2007-10-29 02:27:44 jhammond + beta_3_3_1_1.F,v 1.1 2007-10-29 02:27:52 jhammond + beta_3_4_11_1.F,v 1.1 2007-10-29 02:27:53 jhammond + offset_beta_3_4_5_1.F,v 1.1 2007-10-29 02:28:13 jham + beta_1_3_8_1_1_1.F,v 1.1 2007-10-29 02:27:45 jhammon + offset_beta_4_4_1.F,v 1.1 2007-10-29 02:28:14 jhammo + offset_beta_4_3_3_1.F,v 1.1 2007-10-29 02:28:14 jham + beta_1_1_3_1.F,v 1.1 2007-10-29 02:27:42 jhammond + beta_3_7_6_3.F,v 1.1 2007-10-29 02:27:59 jhammond + beta_3_1_3.F,v 1.1 2007-10-29 02:27:49 jhammond + offset_beta_2_1_1.F,v 1.1 2007-10-29 02:28:08 jhammo + beta_1_3_6_1_1.F,v 1.1 2007-10-29 02:27:45 jhammond + offset_beta_3_7_1_1.F,v 1.1 2007-10-29 02:28:13 jham + beta_3_5_1_1.F,v 1.1 2007-10-29 02:27:56 jhammond + beta_3_2.F,v 1.1 2007-10-29 02:27:49 jhammond + beta_1_3_4.F,v 1.1 2007-10-29 02:27:44 jhammond + beta_3.F,v 1.1 2007-10-29 02:27:49 jhammond + beta_3_2_6_1.F,v 1.1 2007-10-29 02:27:51 jhammond + offset_beta_3_4_3_1.F,v 1.1 2007-10-29 02:28:12 jham + offset_beta_1_3_5_1_1.F,v 1.1 2007-10-29 02:28:05 jh + beta_3_4_10_7_1.F,v 1.1 2007-10-29 02:27:53 jhammond + beta_1_4_6.F,v 1.1 2007-10-29 02:27:47 jhammond + offset_beta_1_3_3_1.F,v 1.1 2007-10-29 02:28:04 jham + offset_beta_3_6_1_1.F,v 1.1 2007-10-29 02:28:13 jham + offset_beta_3_7_8_1_1.F,v 1.1 2007-10-29 02:28:14 jh + offset_beta_1_4_1_5_1_1.F,v 1.1 2007-10-29 02:28:06 + offset_beta_1_4_5_1.F,v 1.1 2007-10-29 02:28:07 jham + beta_3_4_11_1_1.F,v 1.1 2007-10-29 02:27:53 jhammond + beta_3_7_6.F,v 1.1 2007-10-29 02:27:59 jhammond + beta_3_6_7.F,v 1.1 2007-10-29 02:27:57 jhammond + beta_1_4_1_4_1.F,v 1.1 2007-10-29 02:27:46 jhammond + beta_3_2_2_4_1.F,v 1.1 2007-10-29 02:27:50 jhammond + offset_beta_1_4_4_1.F,v 1.1 2007-10-29 02:28:07 jham + offset_beta_1_1_1_1.F,v 1.1 2007-10-29 02:28:02 jham + beta_1_1.F,v 1.1 2007-10-29 02:27:41 jhammond + offset_beta_3_7_4_3_2_1.F,v 1.1 2007-10-29 02:28:14 + offset_beta_3_5_1.F,v 1.1 2007-10-29 02:28:13 jhammo + beta_3_4_10_6_1.F,v 1.1 2007-10-29 02:27:53 jhammond + beta_3_4_9.F,v 1.1 2007-10-29 02:27:55 jhammond + beta_1_4_6_1_1_1.F,v 1.1 2007-10-29 02:27:48 jhammon + beta_3_2_1_3.F,v 1.1 2007-10-29 02:27:50 jhammond + offset_beta_3_4_12_1_1.F,v 1.1 2007-10-29 02:28:12 j + beta_3_7_4_2.F,v 1.1 2007-10-29 02:27:58 jhammond + offset_beta_3_4_11_1.F,v 1.1 2007-10-29 02:28:11 jha + beta_3_5.F,v 1.1 2007-10-29 02:27:55 jhammond + offset_beta_1_3_3_1_1.F,v 1.1 2007-10-29 02:28:04 jh + beta_1_3_1_8_1.F,v 1.1 2007-10-29 02:27:44 jhammond + beta_3_7_6_4.F,v 1.1 2007-10-29 02:27:59 jhammond + offset_beta_3_4_12_1.F,v 1.1 2007-10-29 02:28:12 jha + beta_3_2_4_1.F,v 1.1 2007-10-29 02:27:51 jhammond + offset_beta_3_7_5_1_1.F,v 1.1 2007-10-29 02:28:14 jh + beta_3_7_6_1_1.F,v 1.1 2007-10-29 02:27:59 jhammond + beta_1_4_1.F,v 1.1 2007-10-29 02:27:45 jhammond + offset_beta_3_4_13_1.F,v 1.1 2007-10-29 02:28:12 jha + beta_1_3_1_1.F,v 1.1 2007-10-29 02:27:43 jhammond + offset_beta_3_7_3_1.F,v 1.1 2007-10-29 02:28:13 jham + beta_1_3_2_1.F,v 1.1 2007-10-29 02:27:44 jhammond + offset_beta_3_7_4_4_1.F,v 1.1 2007-10-29 02:28:14 jh + offset_beta_3_7_4_1_1.F,v 1.1 2007-10-29 02:28:13 jh + beta_3_4_13_2.F,v 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+ OFFSET_ccsdt_lr_alpha2_6_3_5_1.F,v 1.1 2008-09-17 03 + ccsdt_lr_alpha2_9_19_2.F,v 1.1 2008-09-17 03:19:02 j + ccsdt_lr_alpha2_9_15_4_3_1.F,v 1.1 2008-09-17 03:18: + OFFSET_ccsdt_lr_alpha2_9_16_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_26_2_1.F,v 1.1 2008-09-17 03:19:19 + OFFSET_ccsdt_lr_alpha2_7_13_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_10_12_1_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_alpha2_9_13_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_6_3_7.F,v 1.1 2008-09-17 03:18:38 jh + ccsdt_lr_alpha2_7_2_1.F,v 1.1 2008-09-17 03:18:46 jh + OFFSET_ccsdt_lr_alpha2_9_31_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_9_15_8_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_28_7_2_1.F,v 1.1 2008-09-17 03:19: + ccsdt_lr_alpha2_9_18_1_1.F,v 1.1 2008-09-17 03:19:00 + OFFSET_ccsdt_lr_alpha2_9_2_4_1.F,v 1.1 2008-09-17 03 + OFFSET_ccsdt_lr_alpha2_7_4_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_10_1_1.F,v 1.1 2008-09-17 03:18:13 j + OFFSET_ccsdt_lr_alpha2_10_11_3_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_6_16_1_1.F,v 1.1 2008-09-17 03:18:33 + ccsdt_lr_alpha2_10_13_2_1.F,v 1.1 2008-09-17 03:18:1 + ccsdt_lr_alpha2_9_15_7_1_1.F,v 1.1 2008-09-17 03:18: + OFFSET_ccsdt_lr_alpha2_6_8_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_10_12_1.F,v 1.1 2008-09-17 03:18:11 + ccsdt_lr_alpha2_6_18_2.F,v 1.1 2008-09-17 03:18:35 j + OFFSET_ccsdt_lr_alpha2_7_11_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_9_28_3.F,v 1.1 2008-09-17 03:19:23 j + OFFSET_ccsdt_lr_alpha2_7_13_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_5_3_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_24_1_1.F,v 1.1 2008-09-17 03:19:16 + ccsdt_lr_alpha2_9_16_2.F,v 1.1 2008-09-17 03:18:59 j + ccsdt_lr_alpha2_10_4.F,v 1.1 2008-09-17 03:18:14 jha + ccsdt_lr_alpha2_9_22_2_1.F,v 1.1 2008-09-17 03:19:09 + OFFSET_ccsdt_lr_alpha2_6_18_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_6_17_2.F,v 1.1 2008-09-17 03:18:34 j + ccsdt_lr_alpha2_9_15_8_2_1.F,v 1.1 2008-09-17 03:18: + ccsdt_lr_alpha2_6_3_3_1.F,v 1.1 2008-09-17 03:18:37 + 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ccsdt_lr_alpha2_9_15_4_2_1.F,v 1.1 2008-09-17 03:18: + ccsdt_lr_alpha2_6_12_1.F,v 1.1 2008-09-17 03:18:30 j + ccsdt_lr_alpha2_9_31_4.F,v 1.1 2008-09-17 03:19:30 j + ccsdt_lr_alpha2_6_17_2_1.F,v 1.1 2008-09-17 03:18:34 + ccsdt_lr_alpha2_9_15_8_1_1.F,v 1.1 2008-09-17 03:18: + ccsdt_lr_alpha2_9_15_4_2.F,v 1.1 2008-09-17 03:18:56 + ccsdt_lr_alpha2_6_15_3_1.F,v 1.1 2008-09-17 03:18:32 + OFFSET_ccsdt_lr_alpha2_3_1_3_1.F,v 1.1 2008-09-17 03 + ccsdt_lr_alpha2_9_22_4_4_2.F,v 1.1 2008-09-17 03:19: + ccsdt_lr_alpha2_6_10_6.F,v 1.1 2008-09-17 03:18:29 j + ccsdt_lr_alpha2_9_22_10.F,v 1.1 2008-09-17 03:19:06 + ccsdt_lr_alpha2_6_16.F,v 1.1 2008-09-17 03:18:33 jha + ccsdt_lr_alpha2_9_11_1.F,v 1.1 2008-09-17 03:18:51 j + OFFSET_ccsdt_lr_alpha2_4_3_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_4_4.F,v 1.1 2008-09-17 03:19:34 jh + ccsdt_lr_alpha2_9_28_1_4_2.F,v 1.1 2008-09-17 03:19: + ccsdt_lr_alpha2_9_28_1_3_2.F,v 1.1 2008-09-17 03:19: + ccsdt_lr_alpha2_9_22_1_3.F,v 1.1 2008-09-17 03:19:07 + ccsdt_lr_alpha2_5_3.F,v 1.1 2008-09-17 03:18:27 jham + ccsdt_lr_alpha2_9_22_4.F,v 1.1 2008-09-17 03:19:10 j + ccsdt_lr_alpha2_5_1.F,v 1.1 2008-09-17 03:18:26 jham + ccsdt_lr_alpha2_6_18_2_1.F,v 1.1 2008-09-17 03:18:35 + ccsdt_lr_alpha2_6_15_5_1.F,v 1.1 2008-09-17 03:18:32 + OFFSET_ccsdt_lr_alpha2_9_25_1.F,v 1.1 2008-09-17 03: + OFFSET_ccsdt_lr_alpha2_10_9_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_2_2_2.F,v 1.1 2008-09-17 03:18:18 jh + ccsdt_lr_alpha2_6_17_1.F,v 1.1 2008-09-17 03:18:33 j + OFFSET_ccsdt_lr_alpha2_6_4_1.F,v 1.1 2008-09-17 03:1 + OFFSET_ccsdt_lr_alpha2_6_15_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_9_15_1_3_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_alpha2_9_33_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_10_12_1_1.F,v 1.1 2008-09-17 03:18:1 + ccsdt_lr_alpha1_3.F,v 1.1 2008-09-17 03:18:04 jhammo + OFFSET_ccsdt_lr_alpha2_9_7_3_1.F,v 1.1 2008-09-17 03 + OFFSET_ccsdt_lr_alpha2_9_22_4_4_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_8_1.F,v 1.1 2008-09-17 03:18:50 jham + ccsdt_lr_alpha2_9_13.F,v 1.1 2008-09-17 03:18:52 jha + ccsdt_lr_alpha2_9_31_1_1.F,v 1.1 2008-09-17 03:19:29 + ccsdt_lr_alpha2_9_28_4_1.F,v 1.1 2008-09-17 03:19:23 + OFFSET_ccsdt_lr_alpha2_6_15_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_11_1.F,v 1.1 2008-09-17 03:18:17 jha + OFFSET_ccsdt_lr_alpha2_7_4_1_1.F,v 1.1 2008-09-17 03 + OFFSET_ccsdt_lr_alpha2_4_1_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_6_13_1.F,v 1.1 2008-09-17 03:18:30 j + OFFSET_ccsdt_lr_alpha2_7_14_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_9_15_4_3_2.F,v 1.1 2008-09-17 03:18: + ccsdt_lr_alpha2_9_32.F,v 1.1 2008-09-17 03:19:31 jha + ccsdt_lr_alpha2_3_2_1.F,v 1.1 2008-09-17 03:18:21 jh + OFFSET_ccsdt_lr_alpha2_9_24_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_2_4_1.F,v 1.1 2008-09-17 03:19:28 + ccsdt_lr_alpha2_6_7.F,v 1.1 2008-09-17 03:18:40 jham + OFFSET_ccsdt_lr_alpha2_10_1_1.F,v 1.1 2008-09-17 03: + OFFSET_ccsdt_lr_alpha2_9_10_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_9_28_4.F,v 1.1 2008-09-17 03:19:23 j + ccsdt_lr_alpha2_9_27_1.F,v 1.1 2008-09-17 03:19:19 j + OFFSET_ccsdt_lr_alpha2_9_18_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha1_1_7_1.F,v 1.1 2008-09-17 03:18:03 jh + ccsdt_lr_alpha2_9_27_2.F,v 1.1 2008-09-17 03:19:20 j + ccsdt_lr_alpha2_9_7_1.F,v 1.1 2008-09-17 03:19:36 jh + OFFSET_ccsdt_lr_alpha2_7_2_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_3_1.F,v 1.1 2008-09-17 03:19:33 jh + OFFSET_ccsdt_lr_alpha2_9_22_4_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_15_6.F,v 1.1 2008-09-17 03:18:57 j + ccsdt_lr_alpha1_1_4.F,v 1.1 2008-09-17 03:18:00 jham + ccsdt_lr_alpha2_9_25_1_1.F,v 1.1 2008-09-17 03:19:17 + OFFSET_ccsdt_lr_alpha2_6_3_7_1.F,v 1.1 2008-09-17 03 + OFFSET_ccsdt_lr_alpha2_9_22_9_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_4_4_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_28_4_3_2.F,v 1.1 2008-09-17 03:19: + OFFSET_ccsdt_lr_alpha2_9_28_6_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_7_12_2.F,v 1.1 2008-09-17 03:18:42 j + OFFSET_ccsdt_lr_alpha2_9_22_8_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_9_25.F,v 1.1 2008-09-17 03:19:17 jha + ccsdt_lr_alpha2_9_15_1_2_1.F,v 1.1 2008-09-17 03:18: + ccsdt_lr_alpha2_9_2_2.F,v 1.1 2008-09-17 03:19:27 jh + ccsdt_lr_alpha2_9_34.F,v 1.1 2008-09-17 03:19:33 jha + ccsdt_lr_alpha2_9_32_1.F,v 1.1 2008-09-17 03:19:31 j + ccsdt_lr_alpha2_2_1.F,v 1.1 2008-09-17 03:18:17 jham + ccsdt_lr_alpha2_10_10_1.F,v 1.1 2008-09-17 03:18:09 + ccsdt_lr_alpha1_1_5.F,v 1.1 2008-09-17 03:18:01 jham + ccsdt_lr_alpha2_10_5_1.F,v 1.1 2008-09-17 03:18:15 j + ccsdt_lr_alpha2_9_28_4_3_1.F,v 1.1 2008-09-17 03:19: + OFFSET_ccsdt_lr_alpha2_6_17_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_15_5.F,v 1.1 2008-09-17 03:18:57 j + ccsdt_lr_alpha2_6_15_6_1.F,v 1.1 2008-09-17 03:18:33 + ccsdt_lr_alpha2_7_13_1.F,v 1.1 2008-09-17 03:18:42 j + ccsdt_lr_alpha2_6_10_3.F,v 1.1 2008-09-17 03:18:28 j + OFFSET_ccsdt_lr_alpha2_9_15_7_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_28_1_1.F,v 1.1 2008-09-17 03:19:21 + ccsdt_lr_alpha2_10_11_2.F,v 1.1 2008-09-17 03:18:10 + ccsdt_lr_alpha1_1_9.F,v 1.1 2008-09-17 03:18:03 jham + ccsdt_lr_alpha2_7_15.F,v 1.1 2008-09-17 03:18:43 jha + ccsdt_lr_alpha2_10_12_3.F,v 1.1 2008-09-17 03:18:11 + ccsdt_lr_alpha2_9_29_1.F,v 1.1 2008-09-17 03:19:26 j + ccsdt_lr_alpha2_3_1_3_1.F,v 1.1 2008-09-17 03:18:20 + OFFSET_ccsdt_lr_alpha2_9_1.F,v 1.1 2008-09-17 03:17: + ccsdt_lr_alpha2_9_2_3_1.F,v 1.1 2008-09-17 03:19:27 + OFFSET_ccsdt_lr_alpha2_10_13_1.F,v 1.1 2008-09-17 03 + OFFSET_ccsdt_lr_alpha2_9_18_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_17.F,v 1.1 2008-09-17 03:18:59 jha + ccsdt_lr_alpha2_10_10.F,v 1.1 2008-09-17 03:18:09 jh + ccsdt_lr_alpha2_8_2_1.F,v 1.1 2008-09-17 03:18:51 jh + ccsdt_lr_alpha2_7_7_1.F,v 1.1 2008-09-17 03:18:47 jh + ccsdt_lr_alpha2_10_13_4.F,v 1.1 2008-09-17 03:18:13 + ccsdt_lr_alpha2_3_1_3.F,v 1.1 2008-09-17 03:18:20 jh + ccsdt_lr_alpha2_7_14_2.F,v 1.1 2008-09-17 03:18:43 j + OFFSET_ccsdt_lr_alpha2_9_26_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_6_12.F,v 1.1 2008-09-17 03:18:30 jha + ccsdt_lr_alpha2_9_17_1_1.F,v 1.1 2008-09-17 03:19:00 + ccsdt_lr_alpha2_9_28_6.F,v 1.1 2008-09-17 03:19:25 j + OFFSET_ccsdt_lr_alpha2_7_3_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_20_1.F,v 1.1 2008-09-17 03:19:04 j + ccsdt_lr_alpha2_9_26_2.F,v 1.1 2008-09-17 03:19:19 j + OFFSET_ccsdt_lr_alpha2_9_15_4_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_6.F,v 1.1 2008-09-17 03:18:27 jhammo + ccsdt_lr_alpha2_7_7_2.F,v 1.1 2008-09-17 03:18:48 jh + ccsdt_lr_alpha2_9_24_2.F,v 1.1 2008-09-17 03:19:16 j + ccsdt_lr_alpha2_9_22_1_3_2.F,v 1.1 2008-09-17 03:19: + ccsdt_lr_alpha2_9_25_4_1.F,v 1.1 2008-09-17 03:19:18 + OFFSET_ccsdt_lr_alpha2_9_28_4_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_9_20_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_7_11_1.F,v 1.1 2008-09-17 03:18:41 j + OFFSET_ccsdt_lr_alpha2_9_15_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_9_26_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_9_19_1_1.F,v 1.1 2008-09-17 03:19:02 + ccsdt_lr_alpha2_10_11_3.F,v 1.1 2008-09-17 03:18:10 + ccsdt_lr_alpha2_2_1_1.F,v 1.1 2008-09-17 03:18:17 jh + ccsdt_lr_alpha2_9_28_1_3.F,v 1.1 2008-09-17 03:19:21 + OFFSET_ccsdt_lr_alpha2_9_28_8_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_3_4_4_1.F,v 1.1 2008-09-17 03:18:22 + OFFSET_ccsdt_lr_alpha2_3_9_2_1.F,v 1.1 2008-09-17 03 + ccsdt_lr_alpha2_7_14.F,v 1.1 2008-09-17 03:18:43 jha + ccsdt_lr_alpha2_9_22_10_1.F,v 1.1 2008-09-17 03:19:0 + ccsdt_lr_alpha2_7_9.F,v 1.1 2008-09-17 03:18:49 jham + OFFSET_ccsdt_lr_alpha2_9_22_10_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_9_2_4.F,v 1.1 2008-09-17 03:19:27 jh + ccsdt_lr_alpha2_6_14_1.F,v 1.1 2008-09-17 03:18:31 j + OFFSET_ccsdt_lr_alpha2_9_16_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_1.F,v 1.1 2008-09-17 03:18:09 jhammo + OFFSET_ccsdt_lr_alpha2_7_1_3_1.F,v 1.1 2008-09-17 03 + OFFSET_ccsdt_lr_alpha2_9_15_4_2_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_alpha2_9_15_8_1_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_alpha2_10_12_4_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha1_4_2.F,v 1.1 2008-09-17 03:18:05 jham + ccsdt_lr_alpha2_9_25_4.F,v 1.1 2008-09-17 03:19:18 j + ccsdt_lr_alpha2_9_6.F,v 1.1 2008-09-17 03:19:35 jham + ccsdt_lr_alpha2_5_1_1.F,v 1.1 2008-09-17 03:18:26 jh + ccsdt_lr_alpha2_7_8_1.F,v 1.1 2008-09-17 03:18:49 jh + ccsdt_lr_alpha2_10_7.F,v 1.1 2008-09-17 03:18:15 jha + ccsdt_lr_alpha2_9_20_2_1.F,v 1.1 2008-09-17 03:19:04 + ccsdt_lr_alpha2_9_15_6_1.F,v 1.1 2008-09-17 03:18:57 + ccsdt_lr_alpha2_9_15_8_2.F,v 1.1 2008-09-17 03:18:58 + OFFSET_ccsdt_lr_alpha2_9_22_7_2_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_alpha2_9_14_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_6_3_5_1.F,v 1.1 2008-09-17 03:18:38 + ccsdt_lr_alpha2_9_15_7_1.F,v 1.1 2008-09-17 03:18:57 + ccsdt_lr_alpha2_3_7_1.F,v 1.1 2008-09-17 03:18:23 jh + OFFSET_ccsdt_lr_alpha2_9_28_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_7_2.F,v 1.1 2008-09-17 03:19:36 jh + ccsdt_lr_alpha2_2_4.F,v 1.1 2008-09-17 03:18:18 jham + ccsdt_lr_alpha2_7_8.F,v 1.1 2008-09-17 03:18:49 jham + OFFSET_ccsdt_lr_alpha2_6_9_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_7_13_2_1.F,v 1.1 2008-09-17 03:18:43 + OFFSET_ccsdt_lr_alpha2_6_10_7_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_31_3.F,v 1.1 2008-09-17 03:19:30 j + ccsdt_lr_alpha2_9_28_1_2.F,v 1.1 2008-09-17 03:19:21 + OFFSET_ccsdt_lr_alpha2_7_6_1.F,v 1.1 2008-09-17 03:1 + OFFSET_ccsdt_lr_alpha2_9_22_4_3_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_10_12_2_1.F,v 1.1 2008-09-17 03:18:1 + ccsdt_lr_alpha2_9_30_1.F,v 1.1 2008-09-17 03:19:28 j + ccsdt_lr_alpha1.F,v 1.3 2008-09-17 19:23:47 jhammond + ccsdt_lr_alpha2_3_1_4_1.F,v 1.1 2008-09-17 03:18:20 + OFFSET_ccsdt_lr_alpha2_9_28_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_7_3.F,v 1.1 2008-09-17 03:18:46 jham + OFFSET_ccsdt_lr_alpha2_9_29_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_4_2_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_16_2_1.F,v 1.1 2008-09-17 03:18:59 + OFFSET_ccsdt_lr_alpha2_3_8_1.F,v 1.1 2008-09-17 03:1 + OFFSET_ccsdt_lr_alpha2_6_10_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_7.F,v 1.1 2008-09-17 03:18:41 jhammo + OFFSET_ccsdt_lr_alpha2_9_13_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_4_2_1.F,v 1.1 2008-09-17 03:18:25 jh + ccsdt_lr_alpha2_9_22_8.F,v 1.1 2008-09-17 03:19:13 j + OFFSET_ccsdt_lr_alpha2_9_17_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_6_11_1.F,v 1.1 2008-09-17 03:18:30 j + OFFSET_ccsdt_lr_alpha2_9_32_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_6_15_4.F,v 1.1 2008-09-17 03:18:32 j + ccsdt_lr_alpha2_9_22_1_2.F,v 1.1 2008-09-17 03:19:07 + ccsdt_lr_alpha2_9_15_8.F,v 1.1 2008-09-17 03:18:58 j + ccsdt_lr_alpha2_9_7_3_1.F,v 1.1 2008-09-17 03:19:36 + ccsdt_lr_alpha2_9_22_1.F,v 1.1 2008-09-17 03:19:06 j + OFFSET_ccsdt_lr_alpha2_3_4_4_1.F,v 1.1 2008-09-17 03 + ccsdt_lr_alpha2_10_13_1.F,v 1.1 2008-09-17 03:18:12 + ccsdt_lr_alpha2_9_4.F,v 1.1 2008-09-17 03:19:34 jham + ccsdt_lr_alpha2_9_23_1.F,v 1.1 2008-09-17 03:19:15 j + OFFSET_ccsdt_lr_alpha2_8_1_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_15_2.F,v 1.1 2008-09-17 03:18:55 j + ccsdt_lr_alpha2_3_6.F,v 1.1 2008-09-17 03:18:23 jham + OFFSET_ccsdt_lr_alpha2_3_4_3_1.F,v 1.1 2008-09-17 03 + ccsdt_lr_alpha2_3_2.F,v 1.1 2008-09-17 03:18:20 jham + ccsdt_lr_alpha2_9_28_5_1.F,v 1.1 2008-09-17 03:19:25 + OFFSET_ccsdt_lr_alpha2_6_10_6_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_7_12_1_1.F,v 1.1 2008-09-17 03:18:42 + ccsdt_lr_alpha2_7_12_1.F,v 1.1 2008-09-17 03:18:41 j + ccsdt_lr_alpha2_7_4_1_2.F,v 1.1 2008-09-17 03:18:47 + OFFSET_ccsdt_lr_alpha2_10_7_1.F,v 1.1 2008-09-17 03: + OFFSET_ccsdt_lr_alpha2_9_24_1.F,v 1.1 2008-09-17 03: + OFFSET_ccsdt_lr_alpha2_9_20_1.F,v 1.1 2008-09-17 03: + OFFSET_ccsdt_lr_alpha2_9_27_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_9_28_1_4_1.F,v 1.1 2008-09-17 03:19: + OFFSET_ccsdt_lr_alpha2_9_25_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_15_4_2_2.F,v 1.1 2008-09-17 03:18: + ccsdt_lr_alpha2_6_10_4_1.F,v 1.1 2008-09-17 03:18:29 + ccsdt_lr_alpha2_9_17_2_1.F,v 1.1 2008-09-17 03:19:00 + ccsdt_lr_alpha2_7_14_1.F,v 1.1 2008-09-17 03:18:43 j + ccsdt_lr_alpha2_7_13_1_1.F,v 1.1 2008-09-17 03:18:42 + OFFSET_ccsdt_lr_alpha2_10_11_4_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_alpha2_9_22_7_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2.F,v 1.3 2008-09-17 19:23:47 jhammond + ccsdt_lr_alpha2_2_6_1.F,v 1.1 2008-09-17 03:18:19 jh + OFFSET_ccsdt_lr_alpha2_5_2_1.F,v 1.1 2008-09-17 03:1 + OFFSET_ccsdt_lr_alpha2_6_2_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_18_2.F,v 1.1 2008-09-17 03:19:01 j + OFFSET_ccsdt_lr_alpha2_7_1.F,v 1.1 2008-09-17 03:17: + ccsdt_lr_alpha2_9_34_1_1.F,v 1.1 2008-09-17 03:19:33 + ccsdt_lr_alpha2_9_17_2.F,v 1.1 2008-09-17 03:19:00 j + ccsdt_lr_alpha2_7_1_2.F,v 1.1 2008-09-17 03:18:45 jh + OFFSET_ccsdt_lr_alpha2_7_1_4_1.F,v 1.1 2008-09-17 03 + OFFSET_ccsdt_lr_alpha2_9_25_4_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_6_10_3_1.F,v 1.1 2008-09-17 03:18:29 + ccsdt_lr_alpha1_1_9_1.F,v 1.1 2008-09-17 03:18:03 jh + ccsdt_lr_alpha2_9_27_2_1.F,v 1.1 2008-09-17 03:19:20 + ccsdt_lr_alpha1_1_3.F,v 1.1 2008-09-17 03:18:00 jham + ccsdt_lr_alpha1_2_2.F,v 1.1 2008-09-17 03:18:03 jham + OFFSET_ccsdt_lr_alpha2_9_27_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_7_13_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_9_7_3.F,v 1.1 2008-09-17 03:19:36 jh + ccsdt_lr_alpha2_3_4.F,v 1.1 2008-09-17 03:18:21 jham + ccsdt_lr_alpha2_10_7_1.F,v 1.1 2008-09-17 03:18:15 j + ccsdt_lr_alpha2_7_13_2.F,v 1.1 2008-09-17 03:18:42 j + ccsdt_lr_alpha2_9_22_6.F,v 1.1 2008-09-17 03:19:11 j + OFFSET_ccsdt_lr_alpha2_9_15_5_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_7_14_2_1.F,v 1.1 2008-09-17 03:18:43 + OFFSET_ccsdt_lr_alpha2_6_10_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_3_1_2.F,v 1.1 2008-09-17 03:18:20 jh + ccsdt_lr_alpha2_6_3_4.F,v 1.1 2008-09-17 03:18:37 jh + ccsdt_lr_alpha2_6_5_1.F,v 1.1 2008-09-17 03:18:39 jh + ccsdt_lr_alpha2_6_16_2_1.F,v 1.1 2008-09-17 03:18:33 + OFFSET_ccsdt_lr_alpha2_6_10_4_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_2_1_1.F,v 1.1 2008-09-17 03:1 + OFFSET_ccsdt_lr_alpha2_3_6_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_6_10_5.F,v 1.1 2008-09-17 03:18:29 j + ccsdt_lr_alpha2_9_33_1_1.F,v 1.1 2008-09-17 03:19:32 + ccsdt_lr_alpha2_9_30_1_1.F,v 1.1 2008-09-17 03:19:28 + ccsdt_lr_alpha2_4_1.F,v 1.1 2008-09-17 03:18:24 jham + OFFSET_ccsdt_lr_alpha2_9_32_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_9_28_8_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_4_3_1.F,v 1.1 2008-09-17 03:18:25 jh + OFFSET_ccsdt_lr_alpha2_2_3_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_6_9_2.F,v 1.1 2008-09-17 03:18:40 jh + ccsdt_lr_alpha2_9_15_1_3.F,v 1.1 2008-09-17 03:18:54 + ccsdt_lr_alpha2_9_15_4_3.F,v 1.1 2008-09-17 03:18:56 + ccsdt_lr_alpha2_10_2.F,v 1.1 2008-09-17 03:18:14 jha + ccsdt_lr_alpha2_9_22_7.F,v 1.1 2008-09-17 03:19:12 j + ccsdt_lr_alpha2_9_15_1_1.F,v 1.1 2008-09-17 03:18:54 + OFFSET_ccsdt_lr_alpha2_9_22_9_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_9_4_1.F,v 1.1 2008-09-17 03:19:34 jh + OFFSET_ccsdt_lr_alpha2_6_3_6_1.F,v 1.1 2008-09-17 03 + OFFSET_ccsdt_lr_alpha2_6_11_1.F,v 1.1 2008-09-17 03: + OFFSET_ccsdt_lr_alpha2_6_15_5_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_2_2_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_19_3.F,v 1.1 2008-09-17 03:19:02 j + ccsdt_lr_alpha2_3_4_2.F,v 1.1 2008-09-17 03:18:22 jh + OFFSET_ccsdt_lr_alpha2_9_22_10_1_1.F,v 1.1 2008-09-1 + ccsdt_lr_alpha2_6_17_1_1.F,v 1.1 2008-09-17 03:18:34 + ccsdt_lr_alpha2_10.F,v 1.1 2008-09-17 03:18:09 jhamm + ccsdt_lr_alpha2_7_1_3_1.F,v 1.1 2008-09-17 03:18:45 + ccsdt_lr_alpha2_6_4_1.F,v 1.1 2008-09-17 03:18:38 jh + OFFSET_ccsdt_lr_alpha2_9_33_1.F,v 1.1 2008-09-17 03: + OFFSET_ccsdt_lr_alpha2_9_1_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_3_9_2_1.F,v 1.1 2008-09-17 03:18:24 + OFFSET_ccsdt_lr_alpha2_9_31_4_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_7_4.F,v 1.1 2008-09-17 03:18:46 jham + OFFSET_ccsdt_lr_alpha2_7_9_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_19_3_1.F,v 1.1 2008-09-17 03:19:02 + ccsdt_lr_alpha2_9_13_3_1.F,v 1.1 2008-09-17 03:18:53 + ccsdt_lr_alpha2_6_15_1.F,v 1.1 2008-09-17 03:18:31 j + ccsdt_lr_alpha2_9_31_3_1.F,v 1.1 2008-09-17 03:19:30 + ccsdt_lr_alpha2_6_7_1.F,v 1.1 2008-09-17 03:18:40 jh + OFFSET_ccsdt_lr_alpha2_3_7_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha1_1_6.F,v 1.1 2008-09-17 03:18:02 jham + ccsdt_lr_alpha1_1_8.F,v 1.1 2008-09-17 03:18:03 jham + ccsdt_lr_alpha1_1_2.F,v 1.1 2008-09-17 03:18:00 jham + ccsdt_lr_alpha2_6_3_6.F,v 1.1 2008-09-17 03:18:38 jh + OFFSET_ccsdt_lr_alpha2_9_4_3_1.F,v 1.1 2008-09-17 03 + OFFSET_ccsdt_lr_alpha2_9_34_1.F,v 1.1 2008-09-17 03: + OFFSET_ccsdt_lr_alpha2_9_15_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_6_16_2.F,v 1.1 2008-09-17 03:18:33 j + OFFSET_ccsdt_lr_alpha2_9_6_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9.F,v 1.1 2008-09-17 03:18:51 jhammo + ccsdt_lr_alpha2_6_10_4.F,v 1.1 2008-09-17 03:18:29 j + OFFSET_ccsdt_lr_alpha2_9_19_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_7_15_2.F,v 1.1 2008-09-17 03:18:44 j + OFFSET_ccsdt_lr_alpha2_10_13_3_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_10_5.F,v 1.1 2008-09-17 03:18:15 jha + OFFSET_ccsdt_lr_alpha2_8_2_1.F,v 1.1 2008-09-17 03:1 + OFFSET_ccsdt_lr_alpha2_6_15_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_6_3_5.F,v 1.1 2008-09-17 03:18:38 jh + OFFSET_ccsdt_lr_alpha1_1_5_1.F,v 1.1 2008-09-17 03:1 + OFFSET_ccsdt_lr_alpha2_9_2_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_34_2.F,v 1.1 2008-09-17 03:19:33 j + OFFSET_ccsdt_lr_alpha2_7_7_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_23_2_1.F,v 1.1 2008-09-17 03:19:15 + ccsdt_lr_alpha2_10_11_4_1.F,v 1.1 2008-09-17 03:18:1 + ccsdt_lr_alpha2_10_13_1_1.F,v 1.1 2008-09-17 03:18:1 + OFFSET_ccsdt_lr_alpha2_9_15_7_1_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_alpha2_3_3_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha1_4.F,v 1.1 2008-09-17 03:18:04 jhammo + OFFSET_ccsdt_lr_alpha2_9_19_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_3_9_2.F,v 1.1 2008-09-17 03:18:24 jh + ccsdt_lr_alpha2_7_1_4_1.F,v 1.1 2008-09-17 03:18:45 + OFFSET_ccsdt_lr_alpha2_9_22_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_6_11_2.F,v 1.1 2008-09-17 03:18:30 j + OFFSET_ccsdt_lr_alpha2_9_22_1_3_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_9_20_2.F,v 1.1 2008-09-17 03:19:04 j + ccsdt_lr_alpha2_6_5.F,v 1.1 2008-09-17 03:18:39 jham + OFFSET_ccsdt_lr_alpha2_7_15_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_7_12_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_6_8_1.F,v 1.1 2008-09-17 03:18:40 jh + ccsdt_lr_alpha2_4_2.F,v 1.1 2008-09-17 03:18:25 jham + ccsdt_lr_alpha2_6_18_1_1.F,v 1.1 2008-09-17 03:18:35 + ccsdt_lr_alpha2_9_22_1_4_2.F,v 1.1 2008-09-17 03:19: + ccsdt_lr_alpha2_6_13.F,v 1.1 2008-09-17 03:18:30 jha + ccsdt_lr_alpha2_7_4_1.F,v 1.1 2008-09-17 03:18:46 jh + ccsdt_lr_alpha2_9_13_3.F,v 1.1 2008-09-17 03:18:53 j + ccsdt_lr_alpha2_6_3_2_1.F,v 1.1 2008-09-17 03:18:37 + ccsdt_lr_alpha2_9_29.F,v 1.1 2008-09-17 03:19:26 jha + OFFSET_ccsdt_lr_alpha2_11_1.F,v 1.1 2008-09-17 03:17 + ccsdt_lr_alpha2_9_22_5.F,v 1.1 2008-09-17 03:19:11 j + OFFSET_ccsdt_lr_alpha2_9_28_4_3_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_alpha2_9_28_1_4_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_10_6.F,v 1.1 2008-09-17 03:18:15 jha + ccsdt_lr_alpha2_9_22_4_3_1.F,v 1.1 2008-09-17 03:19: + ccsdt_lr_alpha2_4_4_1.F,v 1.1 2008-09-17 03:18:26 jh + ccsdt_lr_alpha2_7_7_3_2.F,v 1.1 2008-09-17 03:18:48 + OFFSET_ccsdt_lr_alpha2_10_4_1.F,v 1.1 2008-09-17 03: + OFFSET_ccsdt_lr_alpha1_1_6_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_6_15_6.F,v 1.1 2008-09-17 03:18:33 j + OFFSET_ccsdt_lr_alpha2_9_22_5_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha1_1_5_3.F,v 1.1 2008-09-17 03:18:01 jh + ccsdt_lr_alpha1_1_4_1.F,v 1.1 2008-09-17 03:18:00 jh + ccsdt_lr_alpha2_9_21_2.F,v 1.1 2008-09-17 03:19:06 j + OFFSET_ccsdt_lr_alpha2_3_9_1.F,v 1.1 2008-09-17 03:1 + OFFSET_ccsdt_lr_alpha2_9_22_8_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_9_22_9_2.F,v 1.1 2008-09-17 03:19:15 + ccsdt_lr_alpha2_3_4_3_1.F,v 1.1 2008-09-17 03:18:22 + ccsdt_lr_alpha2_7_11.F,v 1.1 2008-09-17 03:18:41 jha + ccsdt_lr_alpha2_6_17.F,v 1.1 2008-09-17 03:18:33 jha + ccsdt_lr_alpha2_7_6_1.F,v 1.1 2008-09-17 03:18:47 jh + ccsdt_lr_alpha2_9_33_2.F,v 1.1 2008-09-17 03:19:32 j + OFFSET_ccsdt_lr_alpha2_10_13_2_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_alpha2_6_1.F,v 1.1 2008-09-17 03:17: + ccsdt_lr_alpha2_2_1_2.F,v 1.1 2008-09-17 03:18:17 jh + OFFSET_ccsdt_lr_alpha2_9_4_1.F,v 1.1 2008-09-17 03:1 + OFFSET_ccsdt_lr_alpha2_9_29_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_7_9_1.F,v 1.1 2008-09-17 03:18:49 jh + OFFSET_ccsdt_lr_alpha2_9_27_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_2_6_1.F,v 1.1 2008-09-17 03:1 + OFFSET_ccsdt_lr_alpha2_10_11_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_7_5.F,v 1.1 2008-09-17 03:18:47 jham + ccsdt_lr_alpha2_9_13_2_1.F,v 1.1 2008-09-17 03:18:53 + OFFSET_ccsdt_lr_alpha2_6_7_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_6_6.F,v 1.1 2008-09-17 03:18:39 jham + OFFSET_ccsdt_lr_alpha2_9_28_7_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_10_3_1.F,v 1.1 2008-09-17 03:18:14 j + ccsdt_lr_alpha2_9_28_1_4.F,v 1.1 2008-09-17 03:19:22 + ccsdt_lr_alpha2_9_20_1_1.F,v 1.1 2008-09-17 03:19:04 + OFFSET_ccsdt_lr_alpha2_7_7_3_1.F,v 1.1 2008-09-17 03 + ccsdt_lr_alpha1_1_5_2.F,v 1.1 2008-09-17 03:18:01 jh + ccsdt_lr_alpha1_1_6_1.F,v 1.1 2008-09-17 03:18:02 jh + OFFSET_ccsdt_lr_alpha2_9_17_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_2_5_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_28_6_1.F,v 1.1 2008-09-17 03:19:25 + ccsdt_lr_alpha2_9_15_5_1.F,v 1.1 2008-09-17 03:18:57 + ccsdt_lr_alpha2_9_5_1.F,v 1.1 2008-09-17 03:19:35 jh + OFFSET_ccsdt_lr_alpha2_9_15_1_2_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_alpha2_7_10_1.F,v 1.1 2008-09-17 03: + OFFSET_ccsdt_lr_alpha1_1_8_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_15.F,v 1.1 2008-09-17 03:18:53 jha + ccsdt_lr_alpha2_9_28_7_2.F,v 1.1 2008-09-17 03:19:25 + OFFSET_ccsdt_lr_alpha2_7_12_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_15_3_1.F,v 1.1 2008-09-17 03:18:55 + ccsdt_lr_alpha2_9_28_8.F,v 1.1 2008-09-17 03:19:26 j + ccsdt_lr_alpha2_6_9_1.F,v 1.1 2008-09-17 03:18:40 jh + ccsdt_lr_alpha2_5.F,v 1.1 2008-09-17 03:18:26 jhammo + OFFSET_ccsdt_lr_alpha2_7_15_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_9_19_1.F,v 1.1 2008-09-17 03:19:01 j + ccsdt_lr_alpha1_2.F,v 1.1 2008-09-17 03:18:03 jhammo + ccsdt_lr_alpha2_9_22_8_2.F,v 1.1 2008-09-17 03:19:14 + OFFSET_ccsdt_lr_alpha2_3_1.F,v 1.1 2008-09-17 03:17: + OFFSET_ccsdt_lr_alpha2_10_12_3_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_9_21_1_1.F,v 1.1 2008-09-17 03:19:06 + ccsdt_lr_alpha2_9_34_2_1.F,v 1.1 2008-09-17 03:19:33 + ccsdt_lr_alpha2_9_22_8_2_2.F,v 1.1 2008-09-17 03:19: + OFFSET_ccsdt_lr_alpha2_9_7_2_1.F,v 1.1 2008-09-17 03 + ccsdt_lr_alpha2_9_9.F,v 1.1 2008-09-17 03:19:37 jham + OFFSET_ccsdt_lr_alpha2_9_34_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_9_22_7_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_6_3_4_1.F,v 1.1 2008-09-17 03 + ccsdt_lr_alpha2_9_28_4_3.F,v 1.1 2008-09-17 03:19:23 + ccsdt_lr_alpha2_2_1_3.F,v 1.1 2008-09-17 03:18:17 jh + ccsdt_lr_alpha2_9_7_2_1.F,v 1.1 2008-09-17 03:19:36 + ccsdt_lr_alpha2_8.F,v 1.1 2008-09-17 03:18:50 jhammo + OFFSET_ccsdt_lr_alpha2_9_22_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_3_4_1.F,v 1.1 2008-09-17 03:18:22 jh + ccsdt_lr_alpha2_9_26_1.F,v 1.1 2008-09-17 03:19:18 j + ccsdt_lr_alpha2_9_24_1.F,v 1.1 2008-09-17 03:19:16 j + ccsdt_lr_alpha2_1_1.F,v 1.1 2008-09-17 03:18:17 jham + ccsdt_lr_alpha2_2_6.F,v 1.1 2008-09-17 03:18:19 jham + ccsdt_lr_alpha2_10_12_4_1.F,v 1.1 2008-09-17 03:18:1 + ccsdt_lr_alpha2_10_9.F,v 1.1 2008-09-17 03:18:16 jha + OFFSET_ccsdt_lr_alpha2_9_20_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_6_3_1.F,v 1.1 2008-09-17 03:18:36 jh + ccsdt_lr_alpha2_9_25_1.F,v 1.1 2008-09-17 03:19:17 j + ccsdt_lr_alpha2_3_5.F,v 1.1 2008-09-17 03:18:22 jham + OFFSET_ccsdt_lr_alpha2_9_29_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_6_10_6_1.F,v 1.1 2008-09-17 03:18:29 + OFFSET_ccsdt_lr_alpha2_9_28_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_5_2_2.F,v 1.1 2008-09-17 03:18:27 jh + ccsdt_lr_alpha2_10_2_1.F,v 1.1 2008-09-17 03:18:14 j + ccsdt_lr_alpha1_4_1.F,v 1.1 2008-09-17 03:18:05 jham + ccsdt_lr_alpha2_10_13_4_1.F,v 1.1 2008-09-17 03:18:1 + ccsdt_lr_alpha2_9_32_2.F,v 1.1 2008-09-17 03:19:31 j + OFFSET_ccsdt_lr_alpha2_6_3_2_1.F,v 1.1 2008-09-17 03 + ccsdt_lr_alpha2_9_15_1_2_2.F,v 1.1 2008-09-17 03:18: + ccsdt_lr_alpha2_9_22_6_1.F,v 1.1 2008-09-17 03:19:11 + OFFSET_ccsdt_lr_alpha2_7_14_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_6_16_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_18.F,v 1.1 2008-09-17 03:19:00 jha + ccsdt_lr_alpha2_3_7.F,v 1.1 2008-09-17 03:18:23 jham + ccsdt_lr_alpha2_2_5.F,v 1.1 2008-09-17 03:18:18 jham + ccsdt_lr_alpha2_9_22_8_2_1.F,v 1.1 2008-09-17 03:19: + OFFSET_ccsdt_lr_alpha2_9_13_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_6_3_7_1.F,v 1.1 2008-09-17 03:18:38 + ccsdt_lr_alpha2_10_12_2.F,v 1.1 2008-09-17 03:18:11 + ccsdt_lr_alpha2_6_3.F,v 1.1 2008-09-17 03:18:36 jham + ccsdt_lr_alpha2_9_28_2_1.F,v 1.1 2008-09-17 03:19:23 + ccsdt_lr_alpha1_1_7.F,v 1.1 2008-09-17 03:18:02 jham + ccsdt_lr_alpha2_9_27.F,v 1.1 2008-09-17 03:19:19 jha + OFFSET_ccsdt_lr_alpha2_6_16_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_22_10_2.F,v 1.1 2008-09-17 03:19:0 + ccsdt_lr_alpha2_5_2_1.F,v 1.1 2008-09-17 03:18:26 jh + ccsdt_lr_alpha2_2_4_1.F,v 1.1 2008-09-17 03:18:18 jh + OFFSET_ccsdt_lr_alpha2_6_14_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_9_27_1_1.F,v 1.1 2008-09-17 03:19:20 + ccsdt_lr_alpha2_9_22_1_4.F,v 1.1 2008-09-17 03:19:08 + ccsdt_lr_alpha2_9_30_2.F,v 1.1 2008-09-17 03:19:28 j + ccsdt_lr_alpha2_9_11.F,v 1.1 2008-09-17 03:18:51 jha + OFFSET_ccsdt_lr_alpha2_10_10_1.F,v 1.1 2008-09-17 03 + ccsdt_lr_alpha2_2_2_1.F,v 1.1 2008-09-17 03:18:18 jh + OFFSET_ccsdt_lr_alpha2_9_15_4_3_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_10_13_3.F,v 1.1 2008-09-17 03:18:13 + ccsdt_lr_alpha2_3_6_1.F,v 1.1 2008-09-17 03:18:23 jh + ccsdt_lr_alpha2_6_15_3.F,v 1.1 2008-09-17 03:18:32 j + OFFSET_ccsdt_lr_alpha1_1_1.F,v 1.1 2008-09-17 03:17: + ccsdt_lr_alpha2_9_23_1_1.F,v 1.1 2008-09-17 03:19:15 + ccsdt_lr_alpha2_6_2.F,v 1.1 2008-09-17 03:18:35 jham + ccsdt_lr_alpha2_9_21_1.F,v 1.1 2008-09-17 03:19:06 j + ccsdt_lr_alpha2_9_30.F,v 1.1 2008-09-17 03:19:28 jha + ccsdt_lr_alpha2_9_28_5.F,v 1.1 2008-09-17 03:19:24 j + ccsdt_lr_alpha2_9_22_4_2.F,v 1.1 2008-09-17 03:19:10 + ccsdt_lr_alpha2_7_1_3.F,v 1.1 2008-09-17 03:18:45 jh + ccsdt_lr_alpha2_7_9_2.F,v 1.1 2008-09-17 03:18:50 jh + ccsdt_lr_alpha2_3_4_4.F,v 1.1 2008-09-17 03:18:22 jh + ccsdt_lr_alpha2_5_1_2.F,v 1.1 2008-09-17 03:18:26 jh + ccsdt_lr_alpha2_9_4_4_1.F,v 1.1 2008-09-17 03:19:34 + OFFSET_ccsdt_lr_alpha2_6_5_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_14_1.F,v 1.1 2008-09-17 03:18:53 j + OFFSET_ccsdt_lr_alpha2_9_28_7_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_9_15_8_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_6_2_1.F,v 1.1 2008-09-17 03:18:35 jh + ccsdt_lr_alpha2_9_6_1.F,v 1.1 2008-09-17 03:19:36 jh + ccsdt_lr_alpha2_6_10_7_1.F,v 1.1 2008-09-17 03:18:30 + OFFSET_ccsdt_lr_alpha2_9_30_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_14.F,v 1.1 2008-09-17 03:18:53 jha + ccsdt_lr_alpha2_9_33_1.F,v 1.1 2008-09-17 03:19:32 j + ccsdt_lr_alpha2_9_22_1_4_1.F,v 1.1 2008-09-17 03:19: + OFFSET_ccsdt_lr_alpha2_9_33_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_6_15_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_16_1.F,v 1.1 2008-09-17 03:18:59 j + ccsdt_lr_alpha2_9_20.F,v 1.1 2008-09-17 03:19:04 jha + ccsdt_lr_alpha2_9_29_1_1.F,v 1.1 2008-09-17 03:19:26 + ccsdt_lr_alpha2_7_5_1.F,v 1.1 2008-09-17 03:18:47 jh + ccsdt_lr_alpha2_9_19.F,v 1.1 2008-09-17 03:19:01 jha + ccsdt_lr_alpha2_9_22_9_1_1.F,v 1.1 2008-09-17 03:19: + ccsdt_lr_alpha2_9_28.F,v 1.1 2008-09-17 03:19:21 jha + OFFSET_ccsdt_lr_alpha2_10_11_1.F,v 1.1 2008-09-17 03 + OFFSET_ccsdt_lr_alpha2_9_9_1.F,v 1.1 2008-09-17 03:1 + OFFSET_ccsdt_lr_alpha2_5_1.F,v 1.1 2008-09-17 03:17: + ccsdt_lr_alpha2_9_4_3_1.F,v 1.1 2008-09-17 03:19:34 + OFFSET_ccsdt_lr_alpha2_9_22_8_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_7_7_3_1.F,v 1.1 2008-09-17 03:18:48 + ccsdt_lr_alpha2_9_22_4_4_1.F,v 1.1 2008-09-17 03:19: + ccsdt_lr_alpha2_9_24.F,v 1.1 2008-09-17 03:19:16 jha + ccsdt_lr_alpha2_6_10_5_1.F,v 1.1 2008-09-17 03:18:29 + ccsdt_lr_alpha2_9_28_4_2.F,v 1.1 2008-09-17 03:19:23 + ccsdt_lr_alpha2_7_7.F,v 1.1 2008-09-17 03:18:47 jham + ccsdt_lr_alpha2_9_19_2_1.F,v 1.1 2008-09-17 03:19:02 + ccsdt_lr_alpha2_9_22_4_4.F,v 1.1 2008-09-17 03:19:11 + OFFSET_ccsdt_lr_alpha2_9_21_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_9_22_4_3.F,v 1.1 2008-09-17 03:19:10 + ccsdt_lr_alpha2_7_13.F,v 1.1 2008-09-17 03:18:42 jha + ccsdt_lr_alpha2_10_13_3_1.F,v 1.1 2008-09-17 03:18:1 + OFFSET_ccsdt_lr_alpha2_9_23_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_9_28_7_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_7_3_2.F,v 1.1 2008-09-17 03:18:46 jh + ccsdt_lr_alpha2_9_1_1.F,v 1.1 2008-09-17 03:19:03 jh + ccsdt_lr_alpha2_9_28_7.F,v 1.1 2008-09-17 03:19:25 j + OFFSET_ccsdt_lr_alpha2_10_1.F,v 1.1 2008-09-17 03:17 + ccsdt_lr_alpha2_6_10_7.F,v 1.1 2008-09-17 03:18:29 j + ccsdt_lr_alpha2_9_8_1.F,v 1.1 2008-09-17 03:19:37 jh + OFFSET_ccsdt_lr_alpha2_10_5_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_7_1_3_2.F,v 1.1 2008-09-17 03:18:45 + ccsdt_lr_alpha2_9_30_2_1.F,v 1.1 2008-09-17 03:19:29 + ccsdt_lr_alpha1_3_1.F,v 1.1 2008-09-17 03:18:04 jham + OFFSET_ccsdt_lr_alpha2_7_8_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_6_3_3.F,v 1.1 2008-09-17 03:18:37 jh + ccsdt_lr_alpha2_9_15_1_3_2.F,v 1.1 2008-09-17 03:18: + OFFSET_ccsdt_lr_alpha2_9_22_9_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_10_4_1.F,v 1.1 2008-09-17 03:18:15 j + ccsdt_lr_alpha2_3_9.F,v 1.1 2008-09-17 03:18:23 jham + OFFSET_ccsdt_lr_alpha2_9_19_4_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_13_2.F,v 1.1 2008-09-17 03:18:53 j + ccsdt_lr_alpha2_9_28_7_1.F,v 1.1 2008-09-17 03:19:25 + ccsdt_lr_alpha2_3_8.F,v 1.1 2008-09-17 03:18:23 jham + ccsdt_lr_alpha2_7_1_4_2.F,v 1.1 2008-09-17 03:18:46 + ccsdt_lr_alpha2_9_17_1.F,v 1.1 2008-09-17 03:19:00 j + ccsdt_lr_alpha2_10_11_2_1.F,v 1.1 2008-09-17 03:18:1 + OFFSET_ccsdt_lr_alpha2_9_34_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_22_5_1.F,v 1.1 2008-09-17 03:19:11 + ccsdt_lr_alpha2_9_31_1.F,v 1.1 2008-09-17 03:19:29 j + OFFSET_ccsdt_lr_alpha2_9_15_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_6_15_2_1.F,v 1.1 2008-09-17 03:18:32 + ccsdt_lr_alpha2_2_5_1.F,v 1.1 2008-09-17 03:18:19 jh + OFFSET_ccsdt_lr_alpha2_9_25_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_11.F,v 1.1 2008-09-17 03:18:16 jhamm + ccsdt_lr_alpha2_9_15_1_2.F,v 1.1 2008-09-17 03:18:54 + OFFSET_ccsdt_lr_alpha2_9_7_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_22_8_1_1.F,v 1.1 2008-09-17 03:19: + ccsdt_lr_alpha2_4_3.F,v 1.1 2008-09-17 03:18:25 jham + ccsdt_lr_alpha2_2_2.F,v 1.1 2008-09-17 03:18:17 jham + ccsdt_lr_alpha2_9_24_2_1.F,v 1.1 2008-09-17 03:19:17 + ccsdt_lr_alpha2_6_10_1.F,v 1.1 2008-09-17 03:18:28 j + ccsdt_lr_alpha2_9_19_4.F,v 1.1 2008-09-17 03:19:03 j + OFFSET_ccsdt_lr_alpha2_5_4_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_6_3_6_1.F,v 1.1 2008-09-17 03:18:38 + ccsdt_lr_alpha2_7_12_2_1.F,v 1.1 2008-09-17 03:18:42 + ccsdt_lr_alpha2_6_6_1.F,v 1.1 2008-09-17 03:18:40 jh + ccsdt_lr_alpha2_9_31_4_1.F,v 1.1 2008-09-17 03:19:30 + ccsdt_lr_alpha2_9_26.F,v 1.1 2008-09-17 03:19:18 jha + ccsdt_lr_alpha2_9_16.F,v 1.1 2008-09-17 03:18:59 jha + OFFSET_ccsdt_lr_alpha2_9_18_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_10_13_2.F,v 1.1 2008-09-17 03:18:13 + ccsdt_lr_alpha1_1_8_2.F,v 1.1 2008-09-17 03:18:03 jh + ccsdt_lr_alpha2_9_15_7.F,v 1.1 2008-09-17 03:18:57 j + OFFSET_ccsdt_lr_alpha2_9_26_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_29_2_1.F,v 1.1 2008-09-17 03:19:27 + OFFSET_ccsdt_lr_alpha2_6_10_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_9_13_1.F,v 1.1 2008-09-17 03:18:52 j + OFFSET_ccsdt_lr_alpha1_1_7_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_28_8_1.F,v 1.1 2008-09-17 03:19:26 + ccsdt_lr_alpha2_9_28_1.F,v 1.1 2008-09-17 03:19:21 j + ccsdt_lr_alpha2_9_15_4_1.F,v 1.1 2008-09-17 03:18:56 + ccsdt_lr_alpha2_2_2_3.F,v 1.1 2008-09-17 03:18:18 jh + ccsdt_lr_alpha2_7_2.F,v 1.1 2008-09-17 03:18:46 jham + ccsdt_lr_alpha2_9_22_10_1_1.F,v 1.1 2008-09-17 03:19 + ccsdt_lr_alpha2_6_10.F,v 1.1 2008-09-17 03:18:27 jha + OFFSET_ccsdt_lr_alpha2_6_18_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_2_4_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_6_10_2_1.F,v 1.1 2008-09-17 03:18:28 + ccsdt_lr_alpha2_6_11.F,v 1.1 2008-09-17 03:18:30 jha + OFFSET_ccsdt_lr_alpha2_10_8_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_10_11_1_1.F,v 1.1 2008-09-17 03:18:1 + ccsdt_lr_alpha2_9_25_3.F,v 1.1 2008-09-17 03:19:17 j + ccsdt_lr_alpha2_7_4_1_1.F,v 1.1 2008-09-17 03:18:47 + ccsdt_lr_alpha2_9_7.F,v 1.1 2008-09-17 03:19:36 jham + ccsdt_lr_alpha1_1_5_1.F,v 1.1 2008-09-17 03:18:01 jh + ccsdt_lr_alpha2_7_13_2_2.F,v 1.1 2008-09-17 03:18:43 + ccsdt_lr_alpha2_9_29_2.F,v 1.1 2008-09-17 03:19:27 j + ccsdt_lr_alpha2_10_12_3_1.F,v 1.1 2008-09-17 03:18:1 + ccsdt_lr_alpha2_10_12_4.F,v 1.1 2008-09-17 03:18:12 + ccsdt_lr_alpha2_9_4_3.F,v 1.1 2008-09-17 03:19:34 jh + OFFSET_ccsdt_lr_alpha2_6_15_6_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_7_1_1.F,v 1.1 2008-09-17 03:18:45 jh + OFFSET_ccsdt_lr_alpha2_9_22_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_22_7_2_1.F,v 1.1 2008-09-17 03:19: + OFFSET_ccsdt_lr_alpha2_6_10_5_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_2_3.F,v 1.1 2008-09-17 03:18:18 jham + ccsdt_lr_alpha2_7_15_1.F,v 1.1 2008-09-17 03:18:44 j + ccsdt_lr_alpha1_1_8_1.F,v 1.1 2008-09-17 03:18:03 jh + ccsdt_lr_alpha2_9_10_1.F,v 1.1 2008-09-17 03:18:51 j + ccsdt_lr_alpha2_9_22_3.F,v 1.1 2008-09-17 03:19:09 j + OFFSET_ccsdt_lr_alpha2_9_24_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_alpha2_9_33.F,v 1.1 2008-09-17 03:19:32 jha + ccsdt_lr_alpha2_5_3_1.F,v 1.1 2008-09-17 03:18:27 jh + OFFSET_ccsdt_lr_alpha1_1_9_1.F,v 1.1 2008-09-17 03:1 + ccsdt_lr_alpha2_9_26_1_1.F,v 1.1 2008-09-17 03:19:18 + ccsdt_lr_alpha2_9_1_2.F,v 1.1 2008-09-17 03:19:04 jh + ccsdt_lr_alpha2_6_15_5.F,v 1.1 2008-09-17 03:18:32 j + ccsdt_lr_alpha2_9_25_3_1.F,v 1.1 2008-09-17 03:19:18 + ccsdt_lr_alpha2_9_32_2_1.F,v 1.1 2008-09-17 03:19:32 + ccsdt_lr_alpha2_9_2_1.F,v 1.1 2008-09-17 03:19:27 jh + ccsdt_lr_alpha2_9_5.F,v 1.1 2008-09-17 03:19:35 jham + ccsdt_lr_alpha1_1.F,v 1.1 2008-09-17 03:18:00 jhammo + ccsdt_lr_alpha2_6_15_2.F,v 1.1 2008-09-17 03:18:32 j + OFFSET_ccsdt_lr_alpha2_10_12_1.F,v 1.1 2008-09-17 03 + ccsdt_lr_alpha2_7_14_1_1.F,v 1.1 2008-09-17 03:18:43 + OFFSET_ccsdt_lr_alpha2_9_23_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_alpha2_9_19_1.F,v 1.1 2008-09-17 03: + ccsdt_lr_alpha2_10_12.F,v 1.1 2008-09-17 03:18:11 jh + ccsdt_lr_alpha2_5_2.F,v 1.1 2008-09-17 03:18:26 jham + ccsdt_lr_alpha2_8_1_1.F,v 1.1 2008-09-17 03:18:50 jh + ccsdt_lr_alpha2_4.F,v 1.1 2008-09-17 03:18:24 jhammo + ccsdt_lr_alpha2_9_18_1.F,v 1.1 2008-09-17 03:19:00 j + OFFSET_ccsdt_lr_alpha2_9_15_1.F,v 1.1 2008-09-17 03: + OFFSET_ccsdt_lr_alpha2_9_28_1_3_1.F,v 1.1 2008-09-17 + ccsdt_lr_alpha2_3_1.F,v 1.1 2008-09-17 03:18:20 jham + ccsdt_lr_alpha2_3_9_1_1.F,v 1.1 2008-09-17 03:18:23 + ccsdt_lr_alpha2_2_3_2.F,v 1.1 2008-09-17 03:18:18 jh + ccsdt_lr_alpha2_9_18_2_1.F,v 1.1 2008-09-17 03:19:01 + 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2008/06/18 21:48:22 kowalski + tce_eom_xdiagon.F,v 1.7 2008/06/18 21:48:22 kowalski + tce_eom_xdiagon.F,v 1.7 2008/06/18 21:48:22 kowalski + tce_eom_xdiagon.F,v 1.7 2008/06/18 21:48:22 kowalski + tce_eom_xdiagon.F,v 1.7 2008/06/18 21:48:22 kowalski + tce_eom_xdiagon.F,v 1.7 2008/06/18 21:48:22 kowalski + tce_eom_xdiagon.F,v 1.7 2008/06/18 21:48:22 kowalski + tce_eom_xdiagon.F,v 1.7 2008/06/18 21:48:22 kowalski + get_block_ind.F,v 1.8 2008-09-17 03:46:20 jhammond + get_block_ind.F,v 1.8 2008-09-17 03:46:20 jhammond + tce_tile_new.F,v 1.3 2008-12-07 22:37:57 jhammond + createfile.F,v 1.21 2008-12-11 20:20:38 jhammond + createfile.F,v 1.21 2008-12-11 20:20:38 jhammond + createfile.F,v 1.21 2008-12-11 20:20:38 jhammond + createfile.F,v 1.21 2008-12-11 20:20:38 jhammond + tce_x3a_offset.F,v 1.2 2008-10-05 23:07:11 jhammond + gatoeaf.F,v 1.3 2008-01-14 15:20:32 jhammond + tce_zero.F,v 1.16 2008-07-22 16:12:24 jhammond + tce_zero.F,v 1.16 2008-07-22 16:12:24 jhammond + 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ccsdt_y_tr1_10_9_3_1.F,v 1.1 2008-09-17 04:51:08 jha + ccsdt_y_tr1_1_1_2.F,v 1.1 2008-09-17 04:51:41 jhammo + ccsdt_y_tr1_2.F,v 1.1 2008-09-17 04:51:42 jhammond + ccsdt_y_tr2_20.F,v 1.1 2008-09-17 04:52:28 jhammond + ccsdt_y_tr2_11_6.F,v 1.1 2008-09-17 04:52:23 jhammon + OFFSET_ccsdt_y_tr2_16_4_1.F,v 1.1 2008-09-17 04:50:1 + OFFSET_ccsdt_y_tr1_6_8_1.F,v 1.1 2008-09-17 04:49:59 + ccsdt_y_tr2_11_4.F,v 1.1 2008-09-17 04:52:21 jhammon + OFFSET_ccsdt_y_tr1_1_1_1.F,v 1.1 2008-09-17 04:49:53 + ccsdt_y_tr1_6_3_2.F,v 1.1 2008-09-17 04:51:54 jhammo + OFFSET_ccsdt_y_tr1_14_10_1_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_y_tr2_11_8_1.F,v 1.1 2008-09-17 04:50:0 + ccsdt_y_tr2_16_3.F,v 1.1 2008-09-17 04:52:27 jhammon + OFFSET_ccsdt_y_tr2_22_1.F,v 1.1 2008-09-17 04:50:18 + ccsdt_y_tr2_11_1_3.F,v 1.1 2008-09-17 04:52:18 jhamm + ccsdt_y_tr1_6_7_1.F,v 1.1 2008-09-17 04:51:56 jhammo + ccsdt_y_tr2_20_3.F,v 1.1 2008-09-17 04:52:28 jhammon + ccsdt_y_tr2_11_9.F,v 1.1 2008-09-17 04:52:25 jhammon + 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OFFSET_ccsdt_y_tr2_14_7_1.F,v 1.1 2008-09-17 04:50:1 + ccsdt_y_tr1_10_16_2.F,v 1.1 2008-09-17 04:50:58 jham + ccsdt_y_tr2_23_1.F,v 1.1 2008-09-17 04:52:29 jhammon + ccsdt_y_tr2_23_4_1.F,v 1.1 2008-09-17 04:52:30 jhamm + ccsdt_y_tr2_11_2.F,v 1.1 2008-09-17 04:52:19 jhammon + OFFSET_ccsdt_y_tr3_11_1.F,v 1.1 2008-09-17 04:50:26 + ccsdt_y_tr1_10_14_1.F,v 1.1 2008-09-17 04:50:53 jham + ccsdt_y_tr1_10_7.F,v 1.1 2008-09-17 04:51:04 jhammon + ccsdt_y_tr2_14_2_2.F,v 1.1 2008-09-17 04:52:26 jhamm + ccsdt_y_tr2_5.F,v 1.1 2008-09-17 04:52:31 jhammond + ccsdt_y_tr1_6_2_1.F,v 1.1 2008-09-17 04:51:52 jhammo + OFFSET_ccsdt_y_tr1_14_9_1.F,v 1.1 2008-09-17 04:49:4 + ccsdt_y_tr1_14_1_1.F,v 1.1 2008-09-17 04:51:22 jhamm + ccsdt_y_tr1_11_4.F,v 1.1 2008-09-17 04:51:11 jhammon + ccsdt_y_tr1_3_3.F,v 1.1 2008-09-17 04:51:45 jhammond + ccsdt_y_tr2_11_1.F,v 1.1 2008-09-17 04:52:16 jhammon + OFFSET_ccsdt_y_tr1_5_3_1.F,v 1.1 2008-09-17 04:49:55 + ccsdt_y_tr1_9.F,v 1.1 2008-09-17 04:52:02 jhammond + ccsdt_y_tr1_9_3_1.F,v 1.1 2008-09-17 04:52:03 jhammo + OFFSET_ccsdt_y_tr2_9_1.F,v 1.1 2008-09-17 04:50:25 j + OFFSET_ccsdt_y_tr1_11_6_1.F,v 1.1 2008-09-17 04:49:4 + OFFSET_ccsdt_y_tr2_14_5_1.F,v 1.1 2008-09-17 04:50:1 + ccsdt_y_tr3_7.F,v 1.1 2008-09-17 04:52:35 jhammond + ccsdt_y_tr1_15.F,v 1.1 2008-09-17 04:51:31 jhammond + OFFSET_ccsdt_y_tr2_12_1.F,v 1.1 2008-09-17 04:50:08 + OFFSET_ccsdt_y_tr3_2_1.F,v 1.1 2008-09-17 04:50:28 j + ccsdt_y_tr1_12_4_1.F,v 1.1 2008-09-17 04:51:15 jhamm + ccsdt_y_tr1_6_1_3.F,v 1.1 2008-09-17 04:51:52 jhammo + ccsdt_y_tr1_10_3_3_2.F,v 1.1 2008-09-17 04:51:00 jha + OFFSET_ccsdt_y_tr2_10_1.F,v 1.1 2008-09-17 04:50:03 + OFFSET_ccsdt_y_tr1_6_10_1.F,v 1.1 2008-09-17 04:49:5 + ccsdt_y_tr2_2.F,v 1.1 2008-09-17 04:52:28 jhammond + ccsdt_y_tr2_14_8.F,v 1.1 2008-09-17 04:52:26 jhammon + ccsdt_y_tr3_12_1.F,v 1.1 2008-09-17 04:52:34 jhammon + ccsdt_y_tr1_9_5_2_1.F,v 1.1 2008-09-17 04:52:07 jham + ccsdt_y_tr1_10_16.F,v 1.1 2008-09-17 04:50:56 jhammo + ccsdt_y_tr1_1.F,v 1.1 2008-09-17 04:50:48 jhammond + ccsdt_y_tr1_10_9_2.F,v 1.1 2008-09-17 04:51:08 jhamm + ccsdt_y_tr1_10_3_4_2.F,v 1.1 2008-09-17 04:51:02 jha + ccsdt_y_tr2_14_7_1.F,v 1.1 2008-09-17 04:52:26 jhamm + ccsdt_lambda_o1_5_1.F,v 1.1 2008-09-17 04:50:37 jham + ccsdt_y_tr3_10_3.F,v 1.1 2008-09-17 04:52:33 jhammon + ccsdt_y_tr1_9_4_3.F,v 1.1 2008-09-17 04:52:05 jhammo + ccsdt_y_tr1_6_10_1.F,v 1.1 2008-09-17 04:51:50 jhamm + ccsdt_y_tr2_11_7.F,v 1.1 2008-09-17 04:52:23 jhammon + ccsdt_y_tr1_5_1.F,v 1.1 2008-09-17 04:51:47 jhammond + ccsdt_y_tr2_9.F,v 1.1 2008-09-17 04:52:32 jhammond + ccsdt_y_tr1_6_1_2_1.F,v 1.1 2008-09-17 04:51:51 jham + ccsdt_y_tr2_3.F,v 1.1 2008-09-17 04:52:30 jhammond + OFFSET_ccsdt_y_tr1_10_14_1_1.F,v 1.1 2008-09-17 04:4 + ccsdt_y_tr1_1_4_1.F,v 1.1 2008-09-17 04:51:42 jhammo + ccsdt_lambda_o1_1_1.F,v 1.1 2008-09-17 04:50:34 jham + ccsdt_y_tr1_9_7_2_2.F,v 1.1 2008-09-17 04:52:10 jham + ccsdt_y_tr2_4_4.F,v 1.1 2008-09-17 04:52:31 jhammond + ccsdt_y_tr2_14_2_1.F,v 1.1 2008-09-17 04:52:26 jhamm + ccsdt_y_tr2_16_2.F,v 1.1 2008-09-17 04:52:27 jhammon + OFFSET_ccsdt_y_tr2_21_2_1.F,v 1.1 2008-09-17 04:50:1 + ccsdt_y_tr2_16_4.F,v 1.1 2008-09-17 04:52:27 jhammon + OFFSET_ccsdt_y_tr1_10_12_1.F,v 1.1 2008-09-17 04:49: + ccsdt_y_tr3_11.F,v 1.1 2008-09-17 04:52:33 jhammond + ccsdt_y_tr2_11_3_2.F,v 1.1 2008-09-17 04:52:21 jhamm + ccsdt_y_tr1_6_7_1_1.F,v 1.1 2008-09-17 04:51:57 jham + ccsdt_y_tr1_11_6.F,v 1.1 2008-09-17 04:51:12 jhammon + OFFSET_ccsdt_y_tr1_10_8_1_1.F,v 1.1 2008-09-17 04:49 + ccsdt_y_tr1_6_1_2.F,v 1.1 2008-09-17 04:51:51 jhammo + ccsdt_y_tr2_21_2.F,v 1.1 2008-09-17 04:52:29 jhammon + ccsdt_y_tr2_5_1.F,v 1.1 2008-09-17 04:52:31 jhammond + ccsdt_y_tr1_5_2.F,v 1.1 2008-09-17 04:51:47 jhammond + ccsdt_y_tr1_8.F,v 1.1 2008-09-17 04:52:01 jhammond + OFFSET_ccsdt_y_tr3_8_3_1.F,v 1.1 2008-09-17 04:50:32 + ccsdt_lambda_o2.F,v 1.3 2008-09-17 19:23:58 jhammond + ccsdt_lambda_o3_1.F,v 1.1 2008-09-17 04:50:43 jhammo + ccsdt_y_tr1_14_1_4_1.F,v 1.1 2008-09-17 04:51:23 jha + ccsdt_y_tr2_14_8_1.F,v 1.1 2008-09-17 04:52:26 jhamm + ccsdt_y_tr1_14_11_1_1.F,v 1.1 2008-09-17 04:51:21 jh + ccsdt_lambda_o2_2_1.F,v 1.1 2008-09-17 04:50:40 jham + ccsdt_y_tr1_10_15_1_1.F,v 1.1 2008-09-17 04:50:56 jh + ccsdt_y_tr1_10_16_2_1.F,v 1.1 2008-09-17 04:50:58 jh + ccsdt_y_tr2_11_10_1.F,v 1.1 2008-09-17 04:52:17 jham + OFFSET_ccsdt_y_tr3_4_1.F,v 1.1 2008-09-17 04:50:29 j + ccsdt_y_tr1_14_6_3.F,v 1.1 2008-09-17 04:51:28 jhamm + ccsdt_y_tr1_16_2_1.F,v 1.1 2008-09-17 04:51:34 jhamm + ccsdt_y_tr1_2_3.F,v 1.1 2008-09-17 04:51:44 jhammond + ccsdt_y_tr1_9_7_1.F,v 1.1 2008-09-17 04:52:09 jhammo + ccsdt_y_tr1_14_9_1.F,v 1.1 2008-09-17 04:51:31 jhamm + OFFSET_ccsdt_y_tr2_22_1_1.F,v 1.1 2008-09-17 04:50:1 + OFFSET_ccsdt_y_tr1_4_1.F,v 1.1 2008-09-17 04:49:54 j + ccsdt_y_tr1_4_1.F,v 1.1 2008-09-17 04:51:46 jhammond + OFFSET_ccsdt_lambda_o3_5_1.F,v 1.1 2008-09-17 04:49: + OFFSET_ccsdt_y_tr2_4_1.F,v 1.1 2008-09-17 04:50:22 j + OFFSET_ccsdt_y_tr1_14_5_1.F,v 1.1 2008-09-17 04:49:4 + OFFSET_ccsdt_y_tr1_6_2_1.F,v 1.1 2008-09-17 04:49:57 + ccsdt_y_tr3_9_1.F,v 1.1 2008-09-17 04:52:36 jhammond + ccsdt_y_tr2_11_7_3_1.F,v 1.1 2008-09-17 04:52:25 jha + ccsdt_y_tr1_17_1.F,v 1.1 2008-09-17 04:51:34 jhammon + OFFSET_ccsdt_y_tr2_15_1.F,v 1.1 2008-09-17 04:50:11 + ccsdt_y_tr1_10_8.F,v 1.1 2008-09-17 04:51:05 jhammon + OFFSET_ccsdt_y_tr1_14_10_1.F,v 1.1 2008-09-17 04:49: + OFFSET_ccsdt_y_tr2_11_1_1.F,v 1.1 2008-09-17 04:50:0 + OFFSET_ccsdt_y_tr1_12_3_1.F,v 1.1 2008-09-17 04:49:4 + ccsdt_y_tr1_6_1.F,v 1.1 2008-09-17 04:51:49 jhammond + ccsdt_y_tr2_22_2.F,v 1.1 2008-09-17 04:52:29 jhammon + OFFSET_ccsdt_y_tr3_5_1.F,v 1.1 2008-09-17 04:50:30 j + ccsdt_y_tr2_20_4.F,v 1.1 2008-09-17 04:52:28 jhammon + ccsdt_y_tr2_11_1_1.F,v 1.1 2008-09-17 04:52:17 jhamm + ccsdt_y_tr3_4_1.F,v 1.1 2008-09-17 04:52:34 jhammond + ccsdt_lambda_o3_4_1.F,v 1.1 2008-09-17 04:50:45 jham + OFFSET_ccsdt_y_tr1_6_3_1.F,v 1.1 2008-09-17 04:49:57 + ccsdt_y_tr3_2_1.F,v 1.1 2008-09-17 04:52:34 jhammond + ccsdt_y_tr1_10_6_1.F,v 1.1 2008-09-17 04:51:04 jhamm + ccsdt_y_tr2_2_2.F,v 1.1 2008-09-17 04:52:30 jhammond + ccsdt_y_tr2_14_1.F,v 1.1 2008-09-17 04:52:25 jhammon + ccsdt_y_tr2_8_2.F,v 1.1 2008-09-17 04:52:32 jhammond + ccsdt_y_tr1_9_1.F,v 1.1 2008-09-17 04:52:02 jhammond + ccsdt_y_tr1_10_11_1.F,v 1.1 2008-09-17 04:50:50 jham + ccsdt_y_tr2_4_2.F,v 1.1 2008-09-17 04:52:31 jhammond + ccsdt_y_tr1_15_1.F,v 1.1 2008-09-17 04:51:32 jhammon + ccsdt_y_tr3_6_1_1.F,v 1.1 2008-09-17 04:52:35 jhammo + ccsdt_y_tr2_6_3.F,v 1.1 2008-09-17 04:52:32 jhammond + OFFSET_ccsdt_y_tr1_17_4_1_1.F,v 1.1 2008-09-17 04:49 + OFFSET_ccsdt_y_tr3_3_1.F,v 1.1 2008-09-17 04:50:29 j + ccsdt_y_tr1_14_10.F,v 1.1 2008-09-17 04:51:19 jhammo + ccsdt_lambda_o2_4_2.F,v 1.1 2008-09-17 04:50:42 jham + ccsdt_y_tr1_3.F,v 1.1 2008-09-17 04:51:44 jhammond + OFFSET_ccsdt_y_tr2_23_3_1_1.F,v 1.1 2008-09-17 04:50 + OFFSET_ccsdt_lambda_o1_1_1.F,v 1.1 2008-09-17 04:49: + OFFSET_ccsdt_y_tr2_11_7_1.F,v 1.1 2008-09-17 04:50:0 + ccsdt_y_tr1_9_4_2.F,v 1.1 2008-09-17 04:52:05 jhammo + ccsdt_y_tr1_2_2.F,v 1.1 2008-09-17 04:51:43 jhammond + ccsdt_y_tr1_1_2.F,v 1.1 2008-09-17 04:51:41 jhammond + OFFSET_ccsdt_y_tr2_11_2_1.F,v 1.1 2008-09-17 04:50:0 + ccsdt_y_tr2_23_4_2.F,v 1.1 2008-09-17 04:52:30 jhamm + ccsdt_y_tr3_10_4_1.F,v 1.1 2008-09-17 04:52:33 jhamm + OFFSET_ccsdt_y_tr1_15_1.F,v 1.1 2008-09-17 04:49:48 + ccsdt_y_tr1_10_8_1.F,v 1.1 2008-09-17 04:51:05 jhamm + ccsdt_y_tr2_6_1_2.F,v 1.1 2008-09-17 04:52:32 jhammo + ccsdt_y_tr2_11_7_1_1.F,v 1.1 2008-09-17 04:52:24 jha + OFFSET_ccsdt_y_tr2_17_1.F,v 1.1 2008-09-17 04:50:13 + OFFSET_ccsdt_y_tr1_6_7_3_1.F,v 1.1 2008-09-17 04:49: + ccsdt_y_tr2_6_3_1.F,v 1.1 2008-09-17 04:52:32 jhammo + ccsdt_lambda_o3_5_1.F,v 1.1 2008-09-17 04:50:45 jham + ccsdt_y_tr1_10_1.F,v 1.1 2008-09-17 04:50:49 jhammon + OFFSET_ccsdt_y_tr1_17_3_1_1.F,v 1.1 2008-09-17 04:49 + OFFSET_ccsdt_y_tr2_6_1_1.F,v 1.1 2008-09-17 04:50:24 + OFFSET_ccsdt_y_tr2_11_7_1_1.F,v 1.1 2008-09-17 04:50 + OFFSET_ccsdt_lambda_o1_6_1.F,v 1.1 2008-09-17 04:49: + ccsdt_y_tr2_16.F,v 1.1 2008-09-17 04:52:27 jhammond + ccsdt_lambda_o2_2.F,v 1.1 2008-09-17 04:50:40 jhammo + OFFSET_ccsdt_y_tr1_6_7_1.F,v 1.1 2008-09-17 04:49:58 + ccsdt_y_tr1_10_7_1.F,v 1.1 2008-09-17 04:51:05 jhamm + ccsdt_y_tr1_14_6_2.F,v 1.1 2008-09-17 04:51:28 jhamm + ccsdt_y_tr2_6_1.F,v 1.1 2008-09-17 04:52:32 jhammond + ccsdt_y_tr1_14_10_1.F,v 1.1 2008-09-17 04:51:19 jham + ccsdt_y_tr1_12_4.F,v 1.1 2008-09-17 04:51:15 jhammon + ccsdt_y_tr1_10_3_4_1.F,v 1.1 2008-09-17 04:51:01 jha + ccsdt_y_tr1_10_9_3.F,v 1.1 2008-09-17 04:51:08 jhamm + ccsdt_y_tr2_22_1_1.F,v 1.1 2008-09-17 04:52:29 jhamm + ccsdt_y_tr2_8.F,v 1.1 2008-09-17 04:52:32 jhammond + ccsdt_y_tr1_12_5.F,v 1.1 2008-09-17 04:51:16 jhammon + ccsdt_y_tr3_4_3.F,v 1.1 2008-09-17 04:52:35 jhammond + ccsdt_y_tr1_6_4_1.F,v 1.1 2008-09-17 04:51:55 jhammo + ccsdt_y_tr1_3_1.F,v 1.1 2008-09-17 04:51:44 jhammond + ccsdt_y_tr2_18_1.F,v 1.1 2008-09-17 04:52:27 jhammon + ccsdt_y_tr2_10.F,v 1.1 2008-09-17 04:52:13 jhammond + OFFSET_ccsdt_y_tr3_6_3_1.F,v 1.1 2008-09-17 04:50:31 + ccsdt_y_tr1_17_1_1.F,v 1.1 2008-09-17 04:51:35 jhamm + OFFSET_ccsdt_y_tr3_12_2_1.F,v 1.1 2008-09-17 04:50:2 + OFFSET_ccsdt_y_tr1_9_4_1.F,v 1.1 2008-09-17 04:50:01 + ccsdt_y_tr1_10_15.F,v 1.1 2008-09-17 04:50:54 jhammo + OFFSET_ccsdt_y_tr2_20_1.F,v 1.1 2008-09-17 04:50:15 + ccsdt_y_tr1_17_1_1_2.F,v 1.1 2008-09-17 04:51:35 jha + ccsdt_y_tr1_9_3_3.F,v 1.1 2008-09-17 04:52:04 jhammo + OFFSET_ccsdt_y_tr2_16_3_1.F,v 1.1 2008-09-17 04:50:1 + OFFSET_ccsdt_y_tr1_10_3_4_1.F,v 1.1 2008-09-17 04:49 + ccsdt_y_tr1_10_3_4.F,v 1.1 2008-09-17 04:51:01 jhamm + ccsdt_y_tr1_6_1_1.F,v 1.1 2008-09-17 04:51:50 jhammo + OFFSET_ccsdt_y_tr3_6_1.F,v 1.1 2008-09-17 04:50:30 j + OFFSET_ccsdt_y_tr1_10_3_1.F,v 1.1 2008-09-17 04:49:3 + ccsdt_lambda_o1.F,v 1.3 2008-09-17 19:23:58 jhammond + ccsdt_y_tr1_10_13_1.F,v 1.1 2008-09-17 04:50:52 jham + ccsdt_lambda_o3_2.F,v 1.1 2008-09-17 04:50:44 jhammo + 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jham + OFFSET_ccsdt_y_tr1_10_8_1.F,v 1.1 2008-09-17 04:49:3 + ccsdt_y_tr2_14_6_1.F,v 1.1 2008-09-17 04:52:26 jhamm + ccsdt_y_tr1_9_7_2.F,v 1.1 2008-09-17 04:52:09 jhammo + ccsdt_y_tr1_17_3_1_1.F,v 1.1 2008-09-17 04:51:38 jha + ccsdt_y_tr1_12_3.F,v 1.1 2008-09-17 04:51:14 jhammon + ccsdt_y_tr2_14_9_1.F,v 1.1 2008-09-17 04:52:26 jhamm + ccsdt_y_tr1_11_3.F,v 1.1 2008-09-17 04:51:10 jhammon + ccsdt_y_tr2_11_7_1.F,v 1.1 2008-09-17 04:52:23 jhamm + ccsdt_y_tr2_11_7_1_2.F,v 1.1 2008-09-17 04:52:24 jha + ccsdt_y_tr2_23_4_2_1.F,v 1.1 2008-09-17 04:52:30 jha + OFFSET_ccsdt_y_tr1_10_1.F,v 1.1 2008-09-17 04:49:31 + ccsdt_y_tr2_22_2_1.F,v 1.1 2008-09-17 04:52:29 jhamm + OFFSET_ccsdt_y_tr1_14_10_2_1.F,v 1.1 2008-09-17 04:4 + ccsdt_y_tr2_6.F,v 1.1 2008-09-17 04:52:32 jhammond + ccsdt_y_tr2_11_3_1.F,v 1.1 2008-09-17 04:52:20 jhamm + ccsdt_y_tr2_11_1_2_1.F,v 1.1 2008-09-17 04:52:18 jha + ccsdt_y_tr2_16_5.F,v 1.1 2008-09-17 04:52:27 jhammon + OFFSET_ccsdt_y_tr3_10_3_1.F,v 1.1 2008-09-17 04:50:2 + 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ccsdt_y_tr1_1_4.F,v 1.1 2008-09-17 04:51:42 jhammond + ccsdt_y_tr1_6_6.F,v 1.1 2008-09-17 04:51:56 jhammond + ccsdt_t3_5_2_1.F,v 1.3 2005-12-19 18:51:44 kowalski + OFFSET_ccsdt_t3_1_2_2_1.F,v 1.3 2005-12-19 18:51:40 + ccsdt_t3_7.F,v 1.3 2005-12-19 18:51:44 kowalski + ccsdt_t3a_8_1.F,v 1.1 2005-12-19 18:51:48 kowalski + ccsdt_t3a_1_3_1.F,v 1.1 2005-12-19 18:51:46 kowalski + ccsdt_t3_4_2.F,v 1.3 2005-12-19 18:51:44 kowalski + ccsdt_e.F,v 1.3 2005-12-19 18:51:42 kowalski + ccsdt_e.F,v 1.3 2005-12-19 18:51:42 kowalski + ccsdt_e.F,v 1.3 2005-12-19 18:51:42 kowalski + ccsdt_e.F,v 1.3 2005-12-19 18:51:42 kowalski + ccsdt_e.F,v 1.3 2005-12-19 18:51:42 kowalski + ccsdt_e.F,v 1.3 2005-12-19 18:51:42 kowalski + ccsdt_t3_1_4.F,v 1.3 2005-12-19 18:51:43 kowalski + ccsdt_t3_8_2_1.F,v 1.3 2005-12-19 18:51:45 kowalski + ccsdt_t3a_3.F,v 1.1 2005-12-19 18:51:47 kowalski + ccsdt_t3_2_2.F,v 1.3 2005-12-19 18:51:43 kowalski + ccsdt_t3a_1_2_2.F,v 1.1 2005-12-19 18:51:46 kowalski + ccsdt_t3a_2_1.F,v 1.1 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ccsdtq_lr_alpha_15_31_5_6.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_15_18_5_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_51.F,v 1.1 2007-10-29 02:26:11 jh + ccsdtq_lr_alpha_15_48_9_3.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_13_9_4_2.F,v 1.1 2007-10-29 02:25:37 + ccsdtq_lr_alpha_15_26_1.F,v 1.1 2007-10-29 02:25:46 + offset_ccsdtq_lr_alpha_16_15_5_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_31_10_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_9_3_3.F,v 1.1 2007-10-29 02:26:29 jh + offset_ccsdtq_lr_alpha_13_3_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_12_3_6.F,v 1.1 2007-10-29 02:25:27 j + offset_ccsdtq_lr_alpha_9_4_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_35_1_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_1_5_2.F,v 1.1 2007-10-29 02:26:24 jh + ccsdtq_lr_alpha_14_1_2.F,v 1.1 2007-10-29 02:25:38 j + ccsdtq_lr_alpha_15_42_1.F,v 1.1 2007-10-29 02:26:01 + offset_ccsdtq_lr_alpha_16_20_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_5_5_1.F,v 1.1 2007-10-29 02:26:17 + ccsdtq_lr_alpha_5_5.F,v 1.1 2007-10-29 02:26:27 jham + ccsdtq_lr_alpha_15_52_9_4_2.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_11_6_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_2_4_1.F,v 1.1 2007-10-29 02:25:47 + ccsdtq_lr_alpha_15_48_10_2_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_16_20_6_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_13_1_7.F,v 1.1 2007-10-29 02:25:32 j + ccsdtq_lr_alpha_15_36_1_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_18_11_1_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_13_12_1.F,v 1.1 2007-10-29 02:25:28 + ccsdtq_lr_alpha_13_22_3.F,v 1.1 2007-10-29 02:25:34 + ccsdtq_lr_alpha_15_52_9_1_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_31_8.F,v 1.1 2007-10-29 02:25:53 + offset_ccsdtq_lr_alpha_15_27_3_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_45_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16_15_3.F,v 1.1 2007-10-29 02:26:19 + ccsdtq_lr_alpha_15_7_6.F,v 1.1 2007-10-29 02:26:18 j + offset_ccsdtq_lr_alpha_16_18_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_13_18_2_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_48_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_12_9_1.F,v 1.1 2007-10-29 02:25:28 j + offset_ccsdtq_lr_alpha_16_20_6_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_12_4_2.F,v 1.1 2007-10-29 02:25:27 j + offset_ccsdtq_lr_alpha_12_5_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_9_2_1.F,v 1.1 2007-10-29 02:26:29 jh + ccsdtq_lr_alpha_16_21_1_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_16_9_1.F,v 1.1 2007-10-29 02:26:23 j + ccsdtq_lr_alpha_2_3.F,v 1.1 2007-10-29 02:26:25 jham + ccsdtq_lr_alpha_3_9_2.F,v 1.1 2007-10-29 02:26:26 jh + offset_ccsdtq_lr_alpha_15_23_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_13_14_2.F,v 1.1 2007-10-29 02:25:29 + ccsdtq_lr_alpha_15_50_3_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_46_3_1_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_15_52_7_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_20_2_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_16_15_4_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_13_4_2.F,v 1.1 2007-10-29 02:25:35 j + offset_ccsdtq_lr_alpha_15_36_11_2_1.F,v 1.1 2007-10- + offset_ccsdtq_lr_alpha_5_5_1.F,v 1.1 2007-10-29 02:2 + offset_ccsdtq_lr_alpha_16_4_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_46_4_1_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_15_31_1_4_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_48_1_5.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_13_9_4_3.F,v 1.1 2007-10-29 02:25:37 + ccsdtq_lr_alpha_13_21.F,v 1.1 2007-10-29 02:25:33 jh + ccsdtq_lr_alpha_9_1.F,v 1.1 2007-10-29 02:26:29 jham + ccsdtq_lr_alpha_15_54_1_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_1_2.F,v 1.1 2007-10-29 02:26:24 jham + ccsdtq_lr_alpha_16_16_2.F,v 1.1 2007-10-29 02:26:20 + ccsdtq_lr_alpha_15_7_7_2.F,v 1.1 2007-10-29 02:26:18 + ccsdtq_lr_alpha_13_3.F,v 1.1 2007-10-29 02:25:35 jha + offset_ccsdtq_lr_alpha_10_4_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_15_36_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_1_7_1.F,v 1.1 2007-10-29 02:26:24 jh + offset_ccsdtq_lr_alpha_16_11_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_47_2_1.F,v 1.1 2007-10-29 02:26:0 + offset_ccsdtq_lr_alpha_12_3_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_16_7.F,v 1.1 2007-10-29 02:26:23 jha + offset_ccsdtq_lr_alpha_15_47_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_2.F,v 1.1 2007-10-29 02:26:25 jhammo + ccsdtq_lr_alpha_15_44_2_1.F,v 1.1 2007-10-29 02:26:0 + offset_ccsdtq_lr_alpha_15_44_2_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_54_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_48_10.F,v 1.1 2007-10-29 02:26:06 + ccsdtq_lr_alpha_12_18_1_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_15_1_1.F,v 1.1 2007-10-29 02:25:44 j + offset_ccsdtq_lr_alpha_15_52_5_7_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_15_31_10_3_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_16_15_6_1.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_13_21_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_41_2_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_2_8_1.F,v 1.1 2007-10-29 02:25:48 + ccsdtq_lr_alpha_9_1_1.F,v 1.1 2007-10-29 02:26:29 jh + ccsdtq_lr_alpha_15_54_4.F,v 1.1 2007-10-29 02:26:16 + ccsdtq_lr_alpha_15_11.F,v 1.1 2007-10-29 02:25:39 jh + offset_ccsdtq_lr_alpha_5_8_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_12_1.F,v 1.1 2007-10-29 02:25:40 + offset_ccsdtq_lr_alpha_3_3_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_46_4.F,v 1.1 2007-10-29 02:26:05 + offset_ccsdtq_lr_alpha_15_24_3_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_44_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_4_1.F,v 1.1 2007-10-29 02:26:26 jham + ccsdtq_lr_alpha_15_52_5_7_2.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_1_6_2.F,v 1.1 2007-10-29 02:26:24 jh + ccsdtq_lr_alpha_15_36_6.F,v 1.1 2007-10-29 02:25:56 + ccsdtq_lr_alpha_1_7_2.F,v 1.1 2007-10-29 02:26:24 jh + ccsdtq_lr_alpha_1_5_4.F,v 1.1 2007-10-29 02:26:24 jh + ccsdtq_lr_alpha_15_43_1_2.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_5_6_3.F,v 1.1 2007-10-29 02:26:28 jh + offset_ccsdtq_lr_alpha_7_1.F,v 1.1 2007-10-29 02:27: + ccsdtq_lr_alpha_13_17_2.F,v 1.1 2007-10-29 02:25:30 + offset_ccsdtq_lr_alpha_13_13_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_52_5_6_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_16_17_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_13_16_1.F,v 1.1 2007-10-29 02:25:29 + ccsdtq_lr_alpha_11_1_3.F,v 1.1 2007-10-29 02:25:23 j + offset_ccsdtq_lr_alpha_1_12_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_52_5_7.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_11_2_3.F,v 1.1 2007-10-29 02:25:23 j + ccsdtq_lr_alpha_12_13.F,v 1.1 2007-10-29 02:25:25 jh + offset_ccsdtq_lr_alpha_15_2_9_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_12_15_6_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_15_51_3.F,v 1.1 2007-10-29 02:26:12 + ccsdtq_lr_alpha_5.F,v 1.1 2007-10-29 02:26:27 jhammo + ccsdtq_lr_alpha_15_36_4.F,v 1.1 2007-10-29 02:25:56 + offset_ccsdtq_lr_alpha_16_21_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_12_10_5.F,v 1.1 2007-10-29 02:25:24 + ccsdtq_lr_alpha_15_45_1.F,v 1.1 2007-10-29 02:26:04 + ccsdtq_lr_alpha_15_31_6_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_13_21_1_1.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_15_38_2_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_7_3.F,v 1.1 2007-10-29 02:26:17 j + ccsdtq_lr_alpha_16_15_1.F,v 1.1 2007-10-29 02:26:19 + ccsdtq_lr_alpha_15_39_2.F,v 1.1 2007-10-29 02:25:59 + ccsdtq_lr_alpha_16_18_6_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_15_55_2.F,v 1.1 2007-10-29 02:26:16 + ccsdtq_lr_alpha_15_36_9_2_1.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_11_2_2.F,v 1.1 2007-10-29 02:25:23 j + offset_ccsdtq_lr_alpha_16_1_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_45_2_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_48_5_7_3_2.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_3_6_1.F,v 1.1 2007-10-29 02:26:26 jh + ccsdtq_lr_alpha_12_15.F,v 1.1 2007-10-29 02:25:25 jh + ccsdtq_lr_alpha_15_39_4_2.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_15_2_7_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_15_49_2.F,v 1.1 2007-10-29 02:26:10 + offset_ccsdtq_lr_alpha_13_5_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_36_10_2.F,v 1.1 2007-10-29 02:25: + ccsdtq_lr_alpha_12_3_4_1.F,v 1.1 2007-10-29 02:25:27 + ccsdtq_lr_alpha.F,v 1.2 2008-10-03 03:52:06 jhammond + offset_ccsdtq_lr_alpha_15_36_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_9_1_3.F,v 1.1 2007-10-29 02:26:29 jh + ccsdtq_lr_alpha_16_7_1.F,v 1.1 2007-10-29 02:26:23 j + ccsdtq_lr_alpha_12_15_2_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_15_28.F,v 1.1 2007-10-29 02:25:46 jh + ccsdtq_lr_alpha_15_7_7.F,v 1.1 2007-10-29 02:26:18 j + ccsdtq_lr_alpha_16_5_1.F,v 1.1 2007-10-29 02:26:22 j + ccsdtq_lr_alpha_15_12.F,v 1.1 2007-10-29 02:25:40 jh + ccsdtq_lr_alpha_16_8_1.F,v 1.1 2007-10-29 02:26:23 j + offset_ccsdtq_lr_alpha_13_1_7_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_13_17_3.F,v 1.1 2007-10-29 02:25:30 + offset_ccsdtq_lr_alpha_8_1.F,v 1.1 2007-10-29 02:27: + ccsdtq_lr_alpha_15_41_1.F,v 1.1 2007-10-29 02:26:00 + ccsdtq_lr_alpha_15_1_2.F,v 1.1 2007-10-29 02:25:44 j + offset_ccsdtq_lr_alpha_15_12_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_13_1_4_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_13_1_1.F,v 1.1 2007-10-29 02:25:31 j + ccsdtq_lr_alpha_1_11_2.F,v 1.1 2007-10-29 02:26:24 j + ccsdtq_lr_alpha_13_9.F,v 1.1 2007-10-29 02:25:36 jha + ccsdtq_lr_alpha_5_8.F,v 1.1 2007-10-29 02:26:28 jham + offset_ccsdtq_lr_alpha_15_31_10_2_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_12_16_1.F,v 1.1 2007-10-29 02:25:26 + ccsdtq_lr_alpha_15_4_2.F,v 1.1 2007-10-29 02:26:11 j + offset_ccsdtq_lr_alpha_1_11_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_52_9_3_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_12_15_4.F,v 1.1 2007-10-29 02:25:25 + ccsdtq_lr_alpha_15_18_6_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_12_15_3.F,v 1.1 2007-10-29 02:25:25 + ccsdtq_lr_alpha_15_33_2.F,v 1.1 2007-10-29 02:25:54 + offset_ccsdtq_lr_alpha_13_9_5_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_3_4.F,v 1.1 2007-10-29 02:26:26 jham + ccsdtq_lr_alpha_16_9.F,v 1.1 2007-10-29 02:26:23 jha + ccsdtq_lr_alpha_15_16_1.F,v 1.1 2007-10-29 02:25:41 + ccsdtq_lr_alpha_15_31_10.F,v 1.1 2007-10-29 02:25:49 + ccsdtq_lr_alpha_14_3_1.F,v 1.1 2007-10-29 02:25:38 j + ccsdtq_lr_alpha_13_1_4.F,v 1.1 2007-10-29 02:25:32 j + ccsdtq_lr_alpha_12_15_2.F,v 1.1 2007-10-29 02:25:25 + ccsdtq_lr_alpha_15_44_4_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_11_4.F,v 1.1 2007-10-29 02:25:23 jha + ccsdtq_lr_alpha_15_52_11_1.F,v 1.1 2007-10-29 02:26: + ccsdtq_lr_alpha_12_18_2_1.F,v 1.1 2007-10-29 02:25:2 + offset_ccsdtq_lr_alpha_15_5_6_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_15_34_4_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_5_7_3.F,v 1.1 2007-10-29 02:26:28 jh + offset_ccsdtq_lr_alpha_12_1_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_12_2_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_49_1_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_13_16.F,v 1.1 2007-10-29 02:25:29 jh + offset_ccsdtq_lr_alpha_11_5_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_31_10_3.F,v 1.1 2007-10-29 02:25: + ccsdtq_lr_alpha_9_8_1.F,v 1.1 2007-10-29 02:26:30 jh + offset_ccsdtq_lr_alpha_16_12_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_32_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_41_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_48_1_4.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_18.F,v 1.1 2007-10-29 02:25:41 jh + offset_ccsdtq_lr_alpha_15_42_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_52_11_3_1.F,v 1.1 2007-10- + offset_ccsdtq_lr_alpha_15_50_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_13_20_1.F,v 1.1 2007-10-29 02:25:33 + offset_ccsdtq_lr_alpha_12_16_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_12_5.F,v 1.1 2007-10-29 02:25:27 jha + offset_ccsdtq_lr_alpha_15_13_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_52_5_5_2.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_10_2.F,v 1.1 2007-10-29 02:25:22 jha + ccsdtq_lr_alpha_15_10_3_1.F,v 1.1 2007-10-29 02:25:3 + offset_ccsdtq_lr_alpha_12_15_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_36_11_1.F,v 1.1 2007-10-29 02:25: + ccsdtq_lr_alpha_13_1_7_3.F,v 1.1 2007-10-29 02:25:32 + ccsdtq_lr_alpha_15_37_2.F,v 1.1 2007-10-29 02:25:57 + offset_ccsdtq_lr_alpha_3_3_3_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_52_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_3_5.F,v 1.1 2007-10-29 02:26:26 jham + ccsdtq_lr_alpha_15_48_5_4_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_13_14_1.F,v 1.1 2007-10-29 02:25:29 + offset_ccsdtq_lr_alpha_3_5_4_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_52_11_2_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_4_3.F,v 1.1 2007-10-29 02:26:27 jham + offset_ccsdtq_lr_alpha_15_28_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_52_5_6_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_16_21_2_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_15_6.F,v 1.1 2007-10-29 02:26:17 jha + ccsdtq_lr_alpha_16_18_1.F,v 1.1 2007-10-29 02:26:20 + ccsdtq_lr_alpha_15_7_4_1.F,v 1.1 2007-10-29 02:26:17 + ccsdtq_lr_alpha_15_18_8.F,v 1.1 2007-10-29 02:25:43 + ccsdtq_lr_alpha_15_52_7.F,v 1.1 2007-10-29 02:26:15 + offset_ccsdtq_lr_alpha_15_54_4_2_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_6_3.F,v 1.1 2007-10-29 02:26:28 jham + ccsdtq_lr_alpha_15_2_10_2_1.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_15_9.F,v 1.1 2007-10-29 02:26:18 jha + ccsdtq_lr_alpha_15_39_1_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_52_7_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_19_1.F,v 1.1 2007-10-29 02:25:44 + ccsdtq_lr_alpha_15_45_2.F,v 1.1 2007-10-29 02:26:04 + ccsdtq_lr_alpha_13_9_3.F,v 1.1 2007-10-29 02:25:36 j + ccsdtq_lr_alpha_16_16_2_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_15_2_9.F,v 1.1 2007-10-29 02:25:48 j + ccsdtq_lr_alpha_12_6.F,v 1.1 2007-10-29 02:25:28 jha + offset_ccsdtq_lr_alpha_15_39_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_31_1_4.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_48_5_7_3_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_52_1_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_12_10_1.F,v 1.1 2007-10-29 02:25:24 + offset_ccsdtq_lr_alpha_16_20_5_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_14_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_13_22_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_4_4.F,v 1.1 2007-10-29 02:26:11 j + ccsdtq_lr_alpha_13_1_5.F,v 1.1 2007-10-29 02:25:32 j + offset_ccsdtq_lr_alpha_12_10_4_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_43_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16_12.F,v 1.1 2007-10-29 02:26:18 jh + ccsdtq_lr_alpha_13_19_1.F,v 1.1 2007-10-29 02:25:31 + offset_ccsdtq_lr_alpha_15_52_11_1_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_15_31_5_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_10_5.F,v 1.1 2007-10-29 02:25:22 jha + ccsdtq_lr_alpha_15_52_6.F,v 1.1 2007-10-29 02:26:15 + ccsdtq_lr_alpha_15_20_5.F,v 1.1 2007-10-29 02:25:44 + ccsdtq_lr_alpha_15_18_2_2.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_9_2.F,v 1.1 2007-10-29 02:26:29 jham + ccsdtq_lr_alpha_16_17_1_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_15_36_10_1_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_48_1_4_3.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_3_2.F,v 1.1 2007-10-29 02:26:25 jham + ccsdtq_lr_alpha_15_30_2.F,v 1.1 2007-10-29 02:25:48 + offset_ccsdtq_lr_alpha_15_54_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_13_3_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_12_11_1.F,v 1.1 2007-10-29 02:25:24 + ccsdtq_lr_alpha_15_31_5_6_1.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_1_1.F,v 1.1 2007-10-29 02:26:23 jham + ccsdtq_lr_alpha_15_19_2.F,v 1.1 2007-10-29 02:25:44 + offset_ccsdtq_lr_alpha_15_37_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_11.F,v 1.1 2007-10-29 02:25:23 jhamm + ccsdtq_lr_alpha_13_10_1.F,v 1.1 2007-10-29 02:25:28 + ccsdtq_lr_alpha_1_10.F,v 1.1 2007-10-29 02:26:23 jha + ccsdtq_lr_alpha_15_52_10_4_1.F,v 1.1 2007-10-29 02:2 + offset_ccsdtq_lr_alpha_15_11_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_11_4_1.F,v 1.1 2007-10-29 02:25:23 j + ccsdtq_lr_alpha_15_52_6_1.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_15_52_11_4_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_5_6_4.F,v 1.1 2007-10-29 02:26:28 jh + ccsdtq_lr_alpha_3_2_2.F,v 1.1 2007-10-29 02:26:25 jh + ccsdtq_lr_alpha_15_31_4.F,v 1.1 2007-10-29 02:25:51 + offset_ccsdtq_lr_alpha_15_50_4_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_36_6_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_1_9.F,v 1.1 2007-10-29 02:26:25 jham + offset_ccsdtq_lr_alpha_15_52_1_7_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_48_5_6.F,v 1.1 2007-10-29 02:26:0 + offset_ccsdtq_lr_alpha_15_37_2_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_16_19_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_9_7_2.F,v 1.1 2007-10-29 02:26:30 jh + offset_ccsdtq_lr_alpha_15_18_11_2_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_16_20_4.F,v 1.1 2007-10-29 02:26:22 + ccsdtq_lr_alpha_12_3_5.F,v 1.1 2007-10-29 02:25:27 j + offset_ccsdtq_lr_alpha_13_17_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_9_1_4.F,v 1.1 2007-10-29 02:26:29 jh + ccsdtq_lr_alpha_15_30_2_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_15_31_5_3.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_15_5_5_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_16_11_1.F,v 1.1 2007-10-29 02:26:18 + ccsdtq_lr_alpha_15_47_1_1.F,v 1.1 2007-10-29 02:26:0 + offset_ccsdtq_lr_alpha_15_55_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_13_18_3_3.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_10_5_1.F,v 1.1 2007-10-29 02:25:22 j + ccsdtq_lr_alpha_15_48_9.F,v 1.1 2007-10-29 02:26:10 + ccsdtq_lr_alpha_1_9_1.F,v 1.1 2007-10-29 02:26:25 jh + ccsdtq_lr_alpha_15_44_1.F,v 1.1 2007-10-29 02:26:03 + offset_ccsdtq_lr_alpha_15_48_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_12_12_1.F,v 1.1 2007-10-29 02:25:25 + offset_ccsdtq_lr_alpha_15_50_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_12_8.F,v 1.1 2007-10-29 02:25:28 jha + ccsdtq_lr_alpha_13_1_6_1.F,v 1.1 2007-10-29 02:25:32 + offset_ccsdtq_lr_alpha_12_18_2_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_12_13_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_43_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_3_7_1.F,v 1.1 2007-10-29 02:26:26 jh + ccsdtq_lr_alpha_15_52_9_2.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_20_1.F,v 1.1 2007-10-29 02:25:44 + ccsdtq_lr_alpha_13_23_2_1.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_11_5_2.F,v 1.1 2007-10-29 02:25:23 j + ccsdtq_lr_alpha_15_43.F,v 1.1 2007-10-29 02:26:02 jh + ccsdtq_lr_alpha_13_12.F,v 1.1 2007-10-29 02:25:28 jh + offset_ccsdtq_lr_alpha_15_35_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_27_2_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_15_48_9_4.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_13_19_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_22_2.F,v 1.1 2007-10-29 02:25:45 + ccsdtq_lr_alpha_13_21_3_1.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_15_47.F,v 1.1 2007-10-29 02:26:06 jh + ccsdtq_lr_alpha_15_3.F,v 1.1 2007-10-29 02:25:48 jha + ccsdtq_lr_alpha_15_5_7.F,v 1.1 2007-10-29 02:26:17 j + ccsdtq_lr_alpha_1_7_3.F,v 1.1 2007-10-29 02:26:24 jh + offset_ccsdtq_lr_alpha_15_20_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_30.F,v 1.1 2007-10-29 02:25:48 jh + ccsdtq_lr_alpha_15_48_5_7_2.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_15_48_6_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_18_7_2.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_15_48_5_7.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_18_11_2.F,v 1.1 2007-10-29 02:25: + offset_ccsdtq_lr_alpha_13_17_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_45_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_41_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_55_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_13_21_4_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_36_8_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16_15_2.F,v 1.1 2007-10-29 02:26:19 + ccsdtq_lr_alpha_16_13_1.F,v 1.1 2007-10-29 02:26:19 + offset_ccsdtq_lr_alpha_15_2_4_1.F,v 1.1 2007-10-29 0 + offset_ccsdtq_lr_alpha_15_52_12_1_1.F,v 1.1 2007-10- + offset_ccsdtq_lr_alpha_15_52_10_2_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_5_5_4.F,v 1.1 2007-10-29 02:26:27 jh + ccsdtq_lr_alpha_16_19_1.F,v 1.1 2007-10-29 02:26:21 + offset_ccsdtq_lr_alpha_15_8_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_12_15_1.F,v 1.1 2007-10-29 02:25:25 + offset_ccsdtq_lr_alpha_15_18_8_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_16_19_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_13_9_1.F,v 1.1 2007-10-29 02:25:36 j + ccsdtq_lr_alpha_13_2.F,v 1.1 2007-10-29 02:25:33 jha + ccsdtq_lr_alpha_16_16_1_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_15_32.F,v 1.1 2007-10-29 02:25:53 jh + ccsdtq_lr_alpha_15_31_5_5_1.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_12_10.F,v 1.1 2007-10-29 02:25:24 jh + offset_ccsdtq_lr_alpha_13_7_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_13_14.F,v 1.1 2007-10-29 02:25:29 jh + ccsdtq_lr_alpha_15_7_4.F,v 1.1 2007-10-29 02:26:17 j + ccsdtq_lr_alpha_1_6.F,v 1.1 2007-10-29 02:26:24 jham + ccsdtq_lr_alpha_15_7_7_1.F,v 1.1 2007-10-29 02:26:18 + ccsdtq_lr_alpha_16_18_5.F,v 1.1 2007-10-29 02:26:20 + offset_ccsdtq_lr_alpha_15_45_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_37_1.F,v 1.1 2007-10-29 02:25:57 + ccsdtq_lr_alpha_15_48_5_6_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_55_1.F,v 1.1 2007-10-29 02:26:16 + offset_ccsdtq_lr_alpha_5_6_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_48_8_1.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_12_3_7_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_13_6_1.F,v 1.1 2007-10-29 02:25:36 j + ccsdtq_lr_alpha_12_4.F,v 1.1 2007-10-29 02:25:27 jha + offset_ccsdtq_lr_alpha_15_2_5_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_15_25.F,v 1.1 2007-10-29 02:25:46 jh + offset_ccsdtq_lr_alpha_15_16_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_31_9_1_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_15_36_5_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_10_2_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_13_1_5_3.F,v 1.1 2007-10-29 02:25:32 + ccsdtq_lr_alpha_1_5_1.F,v 1.1 2007-10-29 02:26:24 jh + ccsdtq_lr_alpha_16_18_1_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_15_36_5.F,v 1.1 2007-10-29 02:25:56 + ccsdtq_lr_alpha_13_18_4_3.F,v 1.1 2007-10-29 02:25:3 + offset_ccsdtq_lr_alpha_15_33_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_5.F,v 1.1 2007-10-29 02:26:11 jha + ccsdtq_lr_alpha_13_3_2.F,v 1.1 2007-10-29 02:25:35 j + ccsdtq_lr_alpha_15_51_4.F,v 1.1 2007-10-29 02:26:12 + ccsdtq_lr_alpha_13_11_3.F,v 1.1 2007-10-29 02:25:28 + ccsdtq_lr_alpha_16_8_4.F,v 1.1 2007-10-29 02:26:23 j + offset_ccsdtq_lr_alpha_15_36_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_14_3_2.F,v 1.1 2007-10-29 02:25:38 j + ccsdtq_lr_alpha_15_52_5_5_3.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_51_1.F,v 1.1 2007-10-29 02:26:11 + ccsdtq_lr_alpha_5_10.F,v 1.1 2007-10-29 02:26:27 jha + ccsdtq_lr_alpha_15_17_2.F,v 1.1 2007-10-29 02:25:41 + ccsdtq_lr_alpha_16_13.F,v 1.1 2007-10-29 02:26:19 jh + ccsdtq_lr_alpha_16_21_1.F,v 1.1 2007-10-29 02:26:22 + offset_ccsdtq_lr_alpha_15_31_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_2_10_1_1.F,v 1.1 2007-10-29 02:25 + offset_ccsdtq_lr_alpha_13_21_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_7_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_15_48_9_4_1_1.F,v 1.1 2007-10 + offset_ccsdtq_lr_alpha_15_36_10_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16_10_2.F,v 1.1 2007-10-29 02:26:18 + ccsdtq_lr_alpha_15_38_1.F,v 1.1 2007-10-29 02:25:58 + ccsdtq_lr_alpha_16_15_3_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_1_5.F,v 1.1 2007-10-29 02:26:24 jham + ccsdtq_lr_alpha_15_8_3_1.F,v 1.1 2007-10-29 02:26:18 + ccsdtq_lr_alpha_1_6_4.F,v 1.1 2007-10-29 02:26:24 jh + offset_ccsdtq_lr_alpha_10_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_22_4.F,v 1.1 2007-10-29 02:25:45 + ccsdtq_lr_alpha_15_52_3_1.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_15_48_9_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_10_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_1.F,v 1.1 2007-10-29 02:25:22 jhammo + offset_ccsdtq_lr_alpha_15_52_9_3_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_31_7_1.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_16_5_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_38_3_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_10_3.F,v 1.1 2007-10-29 02:25:39 + ccsdtq_lr_alpha_15_14.F,v 1.1 2007-10-29 02:25:40 jh + offset_ccsdtq_lr_alpha_15_44_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_3_7.F,v 1.1 2007-10-29 02:26:26 jham + ccsdtq_lr_alpha_12_2_2.F,v 1.1 2007-10-29 02:25:26 j + offset_ccsdtq_lr_alpha_15_54_3_1_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_10_4.F,v 1.1 2007-10-29 02:25:39 + ccsdtq_lr_alpha_15_50_1_1.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_12_15_6_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16_17_2.F,v 1.1 2007-10-29 02:26:20 + offset_ccsdtq_lr_alpha_15_10_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_27_3.F,v 1.1 2007-10-29 02:25:46 + ccsdtq_lr_alpha_12_17.F,v 1.1 2007-10-29 02:25:26 jh + ccsdtq_lr_alpha_12_3_4.F,v 1.1 2007-10-29 02:25:27 j + ccsdtq_lr_alpha_16_4_1.F,v 1.1 2007-10-29 02:26:22 j + ccsdtq_lr_alpha_16_20_1_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_15_5_7_1.F,v 1.1 2007-10-29 02:26:17 + ccsdtq_lr_alpha_16_8_4_1.F,v 1.1 2007-10-29 02:26:23 + offset_ccsdtq_lr_alpha_16_18_2_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_3_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_15_31_1_5_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_31_10_2_1.F,v 1.1 2007-10-29 02:2 + offset_ccsdtq_lr_alpha_16_18_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_16_18_3_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_34_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_3_4_1.F,v 1.1 2007-10-29 02:2 + offset_ccsdtq_lr_alpha_15_32_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_2_4.F,v 1.1 2007-10-29 02:25:47 j + ccsdtq_lr_alpha_16_12_2.F,v 1.1 2007-10-29 02:26:19 + ccsdtq_lr_alpha_15_34_2_1.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_15_42_4_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_16_21_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_12_6_1.F,v 1.1 2007-10-29 02:25:28 j + ccsdtq_lr_alpha_15_48_9_4_1_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_12_17_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_54_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_12_10_6_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_13_20.F,v 1.1 2007-10-29 02:25:33 jh + ccsdtq_lr_alpha_16_18_1_2.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_15_34.F,v 1.1 2007-10-29 02:25:54 jh + ccsdtq_lr_alpha_15_31_7.F,v 1.1 2007-10-29 02:25:53 + offset_ccsdtq_lr_alpha_15_31_5_7_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_12_18_1.F,v 1.1 2007-10-29 02:25:26 + ccsdtq_lr_alpha_15_45_1_1.F,v 1.1 2007-10-29 02:26:0 + offset_ccsdtq_lr_alpha_15_48_5_7_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_12_4_1.F,v 1.1 2007-10-29 02:25:27 j + offset_ccsdtq_lr_alpha_15_54_3_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_2_8_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_8_1.F,v 1.1 2007-10-29 02:26:29 jham + ccsdtq_lr_alpha_15_21_1.F,v 1.1 2007-10-29 02:25:45 + ccsdtq_lr_alpha_15_21.F,v 1.1 2007-10-29 02:25:45 jh + offset_ccsdtq_lr_alpha_15_45_4_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_13_17_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_18_9_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_15_26.F,v 1.1 2007-10-29 02:25:46 jh + ccsdtq_lr_alpha_15_18_5_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_15_48_5_2.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_38_2_2.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_52_9_2_3.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_13_15_1.F,v 1.1 2007-10-29 02:25:29 + offset_ccsdtq_lr_alpha_15_48_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_42_3_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_24_3_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_14_1.F,v 1.1 2007-10-29 02:25:38 jha + ccsdtq_lr_alpha_15_37_1_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_9_5.F,v 1.1 2007-10-29 02:26:29 jham + offset_ccsdtq_lr_alpha_15_39_3_2_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_52_1.F,v 1.1 2007-10-29 02:26:12 + offset_ccsdtq_lr_alpha_13_20_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_10_6_1.F,v 1.1 2007-10-29 02:25:23 j + ccsdtq_lr_alpha_1_11.F,v 1.1 2007-10-29 02:26:23 jha + ccsdtq_lr_alpha_13_9_7.F,v 1.1 2007-10-29 02:25:37 j + ccsdtq_lr_alpha_15_31_1_3.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_15_49_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_11_5.F,v 1.1 2007-10-29 02:25:23 jha + ccsdtq_lr_alpha_11_3_2.F,v 1.1 2007-10-29 02:25:23 j + ccsdtq_lr_alpha_16_18.F,v 1.1 2007-10-29 02:26:20 jh + ccsdtq_lr_alpha_15_15_1.F,v 1.1 2007-10-29 02:25:40 + ccsdtq_lr_alpha_13_7_2.F,v 1.1 2007-10-29 02:25:36 j + offset_ccsdtq_lr_alpha_15_24_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_48_5_7_3.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_16_13_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_18_11.F,v 1.1 2007-10-29 02:25:41 + ccsdtq_lr_alpha_16_2_1.F,v 1.1 2007-10-29 02:26:22 j + ccsdtq_lr_alpha_15_4_5.F,v 1.1 2007-10-29 02:26:11 j + offset_ccsdtq_lr_alpha_15_55_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_11_3_1.F,v 1.1 2007-10-29 02:25:23 j + ccsdtq_lr_alpha_15_31_10_3_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_12_3.F,v 1.1 2007-10-29 02:25:27 jha + ccsdtq_lr_alpha_15_52_12_3_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_2_9_1.F,v 1.1 2007-10-29 02:25:48 + ccsdtq_lr_alpha_16_18_4_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_15_34_1.F,v 1.1 2007-10-29 02:25:54 + ccsdtq_lr_alpha_15_48_8.F,v 1.1 2007-10-29 02:26:10 + ccsdtq_lr_alpha_12_18_2.F,v 1.1 2007-10-29 02:25:26 + ccsdtq_lr_alpha_16_3.F,v 1.1 2007-10-29 02:26:22 jha + ccsdtq_lr_alpha_15_36_11.F,v 1.1 2007-10-29 02:25:55 + ccsdtq_lr_alpha_15_40_1_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_13_18_4.F,v 1.1 2007-10-29 02:25:31 + ccsdtq_lr_alpha_15_31_9_2.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_13_11_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_8_4_1.F,v 1.1 2007-10-29 02:26:18 + offset_ccsdtq_lr_alpha_9_1.F,v 1.1 2007-10-29 02:27: + ccsdtq_lr_alpha_15_49_1.F,v 1.1 2007-10-29 02:26:10 + ccsdtq_lr_alpha_15_18_2_1.F,v 1.1 2007-10-29 02:25:4 + offset_ccsdtq_lr_alpha_16_8_4_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_15_48_7.F,v 1.1 2007-10-29 02:26:09 + ccsdtq_lr_alpha_15_18_3.F,v 1.1 2007-10-29 02:25:42 + ccsdtq_lr_alpha_9_8.F,v 1.1 2007-10-29 02:26:30 jham + ccsdtq_lr_alpha_5_10_3.F,v 1.1 2007-10-29 02:26:27 j + ccsdtq_lr_alpha_15_32_1_2.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_36_8.F,v 1.1 2007-10-29 02:25:57 + ccsdtq_lr_alpha_15_7_5_1.F,v 1.1 2007-10-29 02:26:17 + ccsdtq_lr_alpha_15_13_1.F,v 1.1 2007-10-29 02:25:40 + ccsdtq_lr_alpha_15_13_2_1.F,v 1.1 2007-10-29 02:25:4 + offset_ccsdtq_lr_alpha_1_6_1.F,v 1.1 2007-10-29 02:2 + offset_ccsdtq_lr_alpha_15_48_8_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_39_3_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_18_3_2.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_13_1_3.F,v 1.1 2007-10-29 02:25:32 j + offset_ccsdtq_lr_alpha_15_37_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_16_16_1.F,v 1.1 2007-10-29 02:26:20 + ccsdtq_lr_alpha_5_7_2.F,v 1.1 2007-10-29 02:26:28 jh + ccsdtq_lr_alpha_15_54_4_2.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_10_1.F,v 1.1 2007-10-29 02:25:39 + ccsdtq_lr_alpha_15_36_2.F,v 1.1 2007-10-29 02:25:56 + offset_ccsdtq_lr_alpha_15_54_4_1_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_15_21_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_7_6_1.F,v 1.1 2007-10-29 0 + offset_ccsdtq_lr_alpha_15_50_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_16_19_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_11_6.F,v 1.1 2007-10-29 02:25:23 jha + ccsdtq_lr_alpha_15_41_1_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_52_11_3_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_16_8_2.F,v 1.1 2007-10-29 02:26:23 j + ccsdtq_lr_alpha_15_31_2.F,v 1.1 2007-10-29 02:25:50 + ccsdtq_lr_alpha_15_17.F,v 1.1 2007-10-29 02:25:41 jh + offset_ccsdtq_lr_alpha_10_3_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_13_9_7_1.F,v 1.1 2007-10-29 02:25:37 + ccsdtq_lr_alpha_9_3.F,v 1.1 2007-10-29 02:26:29 jham + ccsdtq_lr_alpha_13_9_5_1.F,v 1.1 2007-10-29 02:25:37 + offset_ccsdtq_lr_alpha_13_1_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_15_31_5_6_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_5_2.F,v 1.1 2007-10-29 02:26:27 jham + offset_ccsdtq_lr_alpha_15_38_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_12_14.F,v 1.1 2007-10-29 02:25:25 jh + ccsdtq_lr_alpha_13_3_3.F,v 1.1 2007-10-29 02:25:35 j + offset_ccsdtq_lr_alpha_15_26_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_31_6.F,v 1.1 2007-10-29 02:25:52 + offset_ccsdtq_lr_alpha_15_2_10_1_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_31_10_2.F,v 1.1 2007-10-29 02:25: + offset_ccsdtq_lr_alpha_15_48_3_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_13_18_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_10_1_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_12_15_5_1.F,v 1.1 2007-10-29 02:25:2 + offset_ccsdtq_lr_alpha_2_1.F,v 1.1 2007-10-29 02:26: + ccsdtq_lr_alpha_15_52_1_5_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_12_17_2_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_49_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_2_2.F,v 1.1 2007-10-29 02:25:47 j + ccsdtq_lr_alpha_5_6_2.F,v 1.1 2007-10-29 02:26:28 jh + offset_ccsdtq_lr_alpha_15_52_11_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_13_22_4.F,v 1.1 2007-10-29 02:25:34 + ccsdtq_lr_alpha_15_39_4.F,v 1.1 2007-10-29 02:25:59 + ccsdtq_lr_alpha_5_4.F,v 1.1 2007-10-29 02:26:27 jham + ccsdtq_lr_alpha_6.F,v 1.1 2007-10-29 02:26:28 jhammo + offset_ccsdtq_lr_alpha_15_30_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_48_2.F,v 1.1 2007-10-29 02:26:07 + ccsdtq_lr_alpha_1_8_2.F,v 1.1 2007-10-29 02:26:25 jh + ccsdtq_lr_alpha_16_1_3_1.F,v 1.1 2007-10-29 02:26:21 + ccsdtq_lr_alpha_16_17_2_1.F,v 1.1 2007-10-29 02:26:2 + offset_ccsdtq_lr_alpha_15_44_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_48_5_5_2.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_9_6_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_3_3_4_1.F,v 1.1 2007-10-29 02:26:25 + ccsdtq_lr_alpha_5_8_1.F,v 1.1 2007-10-29 02:26:28 jh + ccsdtq_lr_alpha_16_20_1_2.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_15_52_12_2.F,v 1.1 2007-10-29 02:26: + ccsdtq_lr_alpha_15_36.F,v 1.1 2007-10-29 02:25:55 jh + offset_ccsdtq_lr_alpha_15_22_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_52_1_4_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_54_4_1_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_35.F,v 1.1 2007-10-29 02:25:55 jh + offset_ccsdtq_lr_alpha_13_22_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_43_2_2.F,v 1.1 2007-10-29 02:26:0 + offset_ccsdtq_lr_alpha_9_7_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_31_4_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_52_11_2_1.F,v 1.1 2007-10-29 02:2 + offset_ccsdtq_lr_alpha_13_22_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16_11.F,v 1.1 2007-10-29 02:26:18 jh + ccsdtq_lr_alpha_13_9_4.F,v 1.1 2007-10-29 02:25:36 j + ccsdtq_lr_alpha_12_15_3_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_15_18_4_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_15_31_1.F,v 1.1 2007-10-29 02:25:49 + ccsdtq_lr_alpha_15_48_3_1.F,v 1.1 2007-10-29 02:26:0 + offset_ccsdtq_lr_alpha_15_39_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_25_2.F,v 1.1 2007-10-29 02:25:46 + ccsdtq_lr_alpha_15_51_2_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_20_5_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_15_11_1.F,v 1.1 2007-10-29 02:25:39 + ccsdtq_lr_alpha_15_36_6_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_13_1.F,v 1.1 2007-10-29 02:25:28 jha + ccsdtq_lr_alpha_16_4.F,v 1.1 2007-10-29 02:26:22 jha + ccsdtq_lr_alpha_15_31_2_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_53_1_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_42_1_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_39_5_2_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_36_9_1_1.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_15_43_1.F,v 1.1 2007-10-29 02:26:02 + ccsdtq_lr_alpha_13_9_5_2.F,v 1.1 2007-10-29 02:25:37 + ccsdtq_lr_alpha_15_48_7_1.F,v 1.1 2007-10-29 02:26:0 + offset_ccsdtq_lr_alpha_13_19_2_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_32_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_30_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_48_5_4.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_52_11_4_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_13_17_3_1.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_15_52_9_4_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_15_52_5_5_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_10_3.F,v 1.1 2007-10-29 02:25:22 jha + offset_ccsdtq_lr_alpha_15_18_11_1_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_15_48_9_2_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_15_48_5_4_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_15_36_10_2_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_15_52_10_1_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_48_9_1_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_6_2.F,v 1.1 2007-10-29 02:26:28 jham + ccsdtq_lr_alpha_13_21_4_1.F,v 1.1 2007-10-29 02:25:3 + offset_ccsdtq_lr_alpha_15_54_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_12_16.F,v 1.1 2007-10-29 02:25:26 jh + offset_ccsdtq_lr_alpha_15_29_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_10_4_1.F,v 1.1 2007-10-29 02:25:3 + offset_ccsdtq_lr_alpha_17_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_15_34_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_48_9_1_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_4_3_2.F,v 1.1 2007-10-29 02:26:11 + offset_ccsdtq_lr_alpha_15_39_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_36_10_2_1.F,v 1.1 2007-10-29 02:2 + offset_ccsdtq_lr_alpha_15_49_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_54.F,v 1.1 2007-10-29 02:26:16 jh + ccsdtq_lr_alpha_15_31_8_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_5_4.F,v 1.1 2007-10-29 02:26:17 j + ccsdtq_lr_alpha_15_50_2.F,v 1.1 2007-10-29 02:26:11 + ccsdtq_lr_alpha_12_10_5_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_15_48_5_7_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_12_14_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_16_1_4_1.F,v 1.1 2007-10-29 02:26:21 + ccsdtq_lr_alpha_15_48_9_3_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_15_33_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_12_11_2.F,v 1.1 2007-10-29 02:25:25 + ccsdtq_lr_alpha_15_54_4_2_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_16_8_3_1.F,v 1.1 2007-10-29 0 + offset_ccsdtq_lr_alpha_15_52_6_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16_20_3_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_15_31_1_2.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_3_3_4_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_31_5_2.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_12_9_2.F,v 1.1 2007-10-29 02:25:28 j + offset_ccsdtq_lr_alpha_15_30_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_52_10_1.F,v 1.1 2007-10-29 02:26: + ccsdtq_lr_alpha_15_31_10_4_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_34_4.F,v 1.1 2007-10-29 02:25:54 + ccsdtq_lr_alpha_15_2_11_1_1.F,v 1.1 2007-10-29 02:25 + offset_ccsdtq_lr_alpha_15_48_5_5_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_15_31_5_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_16_15_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_10_1_1.F,v 1.1 2007-10-29 02:25:22 j + ccsdtq_lr_alpha_15_39_5_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_36_4_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_1_11_1.F,v 1.1 2007-10-29 02:26:24 j + offset_ccsdtq_lr_alpha_15_48_5_6_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_15_52_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_46_2_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_12_17_1.F,v 1.1 2007-10-29 02:25:26 + ccsdtq_lr_alpha_16_20_4_1.F,v 1.1 2007-10-29 02:26:2 + offset_ccsdtq_lr_alpha_15_8_4_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_12_8_1.F,v 1.1 2007-10-29 02:25:28 j + offset_ccsdtq_lr_alpha_1_9_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_12_10_4_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_15_39_4_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_40_1.F,v 1.1 2007-10-29 02:26:00 + offset_ccsdtq_lr_alpha_15_31_8_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_16_16_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_39_4_2_1.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_13_23_2.F,v 1.1 2007-10-29 02:25:35 + ccsdtq_lr_alpha_15_45_3.F,v 1.1 2007-10-29 02:26:04 + offset_ccsdtq_lr_alpha_1_1.F,v 1.1 2007-10-29 02:26: + ccsdtq_lr_alpha_11_1_2.F,v 1.1 2007-10-29 02:25:23 j + offset_ccsdtq_lr_alpha_1_5_1.F,v 1.1 2007-10-29 02:2 + offset_ccsdtq_lr_alpha_15_52_9_2_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_3_9_2_1.F,v 1.1 2007-10-29 02:26:26 + offset_ccsdtq_lr_alpha_9_1_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_36_3.F,v 1.1 2007-10-29 02:25:56 + ccsdtq_lr_alpha_16_20_4_2.F,v 1.1 2007-10-29 02:26:2 + offset_ccsdtq_lr_alpha_16_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_36_6_2.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_10_3_1.F,v 1.1 2007-10-29 02:25:22 j + ccsdtq_lr_alpha_15_31_1_5.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_18_11_1.F,v 1.1 2007-10-29 02:25: + ccsdtq_lr_alpha_15_48_9_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_5_5_2.F,v 1.1 2007-10-29 02:26:27 jh + ccsdtq_lr_alpha_15_53_1.F,v 1.1 2007-10-29 02:26:16 + ccsdtq_lr_alpha_12_2_1.F,v 1.1 2007-10-29 02:25:26 j + ccsdtq_lr_alpha_15_4_4_1.F,v 1.1 2007-10-29 02:26:11 + ccsdtq_lr_alpha_15_2_2_1.F,v 1.1 2007-10-29 02:25:47 + ccsdtq_lr_alpha_16_1_3.F,v 1.1 2007-10-29 02:26:21 j + ccsdtq_lr_alpha_15_22_1.F,v 1.1 2007-10-29 02:25:45 + ccsdtq_lr_alpha_7_2.F,v 1.1 2007-10-29 02:26:28 jham + offset_ccsdtq_lr_alpha_16_18_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16_18_6.F,v 1.1 2007-10-29 02:26:20 + ccsdtq_lr_alpha_15_37_4_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_2_8.F,v 1.1 2007-10-29 02:25:48 j + offset_ccsdtq_lr_alpha_11_3_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_18_10.F,v 1.1 2007-10-29 02:25:41 + ccsdtq_lr_alpha_15_8_4.F,v 1.1 2007-10-29 02:26:18 j + offset_ccsdtq_lr_alpha_12_3_5_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_16_5.F,v 1.1 2007-10-29 02:26:22 jha + offset_ccsdtq_lr_alpha_16_17_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_39_1.F,v 1.1 2007-10-29 02:25:59 + ccsdtq_lr_alpha_13_19_1_1.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_15_37.F,v 1.1 2007-10-29 02:25:57 jh + ccsdtq_lr_alpha_13_18_2.F,v 1.1 2007-10-29 02:25:30 + ccsdtq_lr_alpha_15_27_3_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_15_11_2.F,v 1.1 2007-10-29 02:25:39 + offset_ccsdtq_lr_alpha_16_10_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_52_1_4_2.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_15_15_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_5_6_1.F,v 1.1 2007-10-29 02:26:17 + offset_ccsdtq_lr_alpha_16_17_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_46_4_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_4.F,v 1.1 2007-10-29 02:26:26 jhammo + ccsdtq_lr_alpha_15_53_2.F,v 1.1 2007-10-29 02:26:16 + ccsdtq_lr_alpha_15_43_1_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_39_3_1_1.F,v 1.1 2007-10-29 02:25 + offset_ccsdtq_lr_alpha_15_13_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_34_2.F,v 1.1 2007-10-29 02:25:54 + ccsdtq_lr_alpha_5_11_2.F,v 1.1 2007-10-29 02:26:27 j + ccsdtq_lr_alpha_15_52_4.F,v 1.1 2007-10-29 02:26:14 + ccsdtq_lr_alpha_15_24_2.F,v 1.1 2007-10-29 02:25:45 + ccsdtq_lr_alpha_15_49_2_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_16_1_4.F,v 1.1 2007-10-29 02:26:21 j + ccsdtq_lr_alpha_15_31_1_4_3.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_12_15_5.F,v 1.1 2007-10-29 02:25:25 + ccsdtq_lr_alpha_15_36_9.F,v 1.1 2007-10-29 02:25:57 + ccsdtq_lr_alpha_15_44_1_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_3_8.F,v 1.1 2007-10-29 02:26:26 jham + offset_ccsdtq_lr_alpha_16_6_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_52_1_3.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_13_1_6_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_5_7.F,v 1.1 2007-10-29 02:26:28 jham + ccsdtq_lr_alpha_15_36_2_2.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_2_1.F,v 1.1 2007-10-29 02:26:25 jham + ccsdtq_lr_alpha_15_42_2.F,v 1.1 2007-10-29 02:26:01 + offset_ccsdtq_lr_alpha_15_53_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_13_21_2.F,v 1.1 2007-10-29 02:25:33 + offset_ccsdtq_lr_alpha_12_3_3_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_15_31_10_1_1.F,v 1.1 2007-10-29 02:2 + offset_ccsdtq_lr_alpha_15_46_2_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_9_2_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_3_9_1.F,v 1.1 2007-10-29 02:26:26 jh + ccsdtq_lr_alpha_12_3_6_1.F,v 1.1 2007-10-29 02:25:27 + ccsdtq_lr_alpha_9_2_3.F,v 1.1 2007-10-29 02:26:29 jh + ccsdtq_lr_alpha_15_20_3.F,v 1.1 2007-10-29 02:25:44 + ccsdtq_lr_alpha_15_42_3.F,v 1.1 2007-10-29 02:26:01 + ccsdtq_lr_alpha_12_16_2.F,v 1.1 2007-10-29 02:25:26 + ccsdtq_lr_alpha_6_1.F,v 1.1 2007-10-29 02:26:28 jham + ccsdtq_lr_alpha_5_12_1.F,v 1.1 2007-10-29 02:26:27 j + ccsdtq_lr_alpha_3_3.F,v 1.1 2007-10-29 02:26:25 jham + ccsdtq_lr_alpha_5_11_1.F,v 1.1 2007-10-29 02:26:27 j + ccsdtq_lr_alpha_15_48_1_5_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_9_1_2.F,v 1.1 2007-10-29 02:26:29 jh + offset_ccsdtq_lr_alpha_14_1_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_1_4.F,v 1.1 2007-10-29 02:26:24 jham + offset_ccsdtq_lr_alpha_10_6_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_13_21_1.F,v 1.1 2007-10-29 02:25:33 + offset_ccsdtq_lr_alpha_12_10_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_16_3.F,v 1.1 2007-10-29 02:25:41 + ccsdtq_lr_alpha_15_31_5_4_3.F,v 1.1 2007-10-29 02:25 + offset_ccsdtq_lr_alpha_15_34_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_18_8_1.F,v 1.1 2007-10-29 02:25:4 + offset_ccsdtq_lr_alpha_15_50_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_12_3_1.F,v 1.1 2007-10-29 02:25:27 j + ccsdtq_lr_alpha_15_42.F,v 1.1 2007-10-29 02:26:01 jh + offset_ccsdtq_lr_alpha_3_9_1_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_54_3.F,v 1.1 2007-10-29 02:26:16 + ccsdtq_lr_alpha_15_52_5_7_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_15_52_12_3_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_15_44_4.F,v 1.1 2007-10-29 02:26:03 + offset_ccsdtq_lr_alpha_15_18_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_22_4_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_12_3_3.F,v 1.1 2007-10-29 02:25:27 j + ccsdtq_lr_alpha_7_3.F,v 1.1 2007-10-29 02:26:28 jham + offset_ccsdtq_lr_alpha_13_22_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_16_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_12_16_2_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_15_29.F,v 1.1 2007-10-29 02:25:46 jh + ccsdtq_lr_alpha_15_48_1_4_2.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_12_17_2.F,v 1.1 2007-10-29 02:25:26 + ccsdtq_lr_alpha_15_52_1_5.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_15_20_5_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_54_2.F,v 1.1 2007-10-29 02:26:16 + offset_ccsdtq_lr_alpha_16_15_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_9_2_4.F,v 1.1 2007-10-29 02:26:29 jh + ccsdtq_lr_alpha_15_52_9.F,v 1.1 2007-10-29 02:26:15 + offset_ccsdtq_lr_alpha_16_8_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_16_7_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_15_52_1_5_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_3_4_1.F,v 1.1 2007-10-29 02:26:26 jh + ccsdtq_lr_alpha_13_6.F,v 1.1 2007-10-29 02:25:35 jha + ccsdtq_lr_alpha_15_44.F,v 1.1 2007-10-29 02:26:03 jh + ccsdtq_lr_alpha_15_24_4_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_13_20_2.F,v 1.1 2007-10-29 02:25:33 + offset_ccsdtq_lr_alpha_15_52_9_1_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_13_1_7_2.F,v 1.1 2007-10-29 02:25:32 + offset_ccsdtq_lr_alpha_15_39_4_2_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_48_9_2.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_52_10_2_1.F,v 1.1 2007-10-29 02:2 + offset_ccsdtq_lr_alpha_12_10_7_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_36_5_2.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_52_10_4.F,v 1.1 2007-10-29 02:26: + offset_ccsdtq_lr_alpha_1_10_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_15_52_10_4_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_13_18_3.F,v 1.1 2007-10-29 02:25:30 + offset_ccsdtq_lr_alpha_15_31_7_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_12_11_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_1_7.F,v 1.1 2007-10-29 02:26:24 jham + offset_ccsdtq_lr_alpha_13_20_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_3_2_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_52_5_3.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_9_4_2.F,v 1.1 2007-10-29 02:26:29 jh + ccsdtq_lr_alpha_15_22.F,v 1.1 2007-10-29 02:25:45 jh + offset_ccsdtq_lr_alpha_15_31_10_1_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_16_6_2.F,v 1.1 2007-10-29 02:26:23 j + ccsdtq_lr_alpha_15_24.F,v 1.1 2007-10-29 02:25:45 jh + ccsdtq_lr_alpha_9_7_1.F,v 1.1 2007-10-29 02:26:30 jh + offset_ccsdtq_lr_alpha_12_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_52_1_2.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_15_22_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_16_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16_15_1_2.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_5_11.F,v 1.1 2007-10-29 02:26:27 jha + ccsdtq_lr_alpha_15_34_3.F,v 1.1 2007-10-29 02:25:54 + ccsdtq_lr_alpha_14_4_1.F,v 1.1 2007-10-29 02:25:38 j + ccsdtq_lr_alpha_12_2.F,v 1.1 2007-10-29 02:25:26 jha + ccsdtq_lr_alpha_15_8_2.F,v 1.1 2007-10-29 02:26:18 j + offset_ccsdtq_lr_alpha_15_31_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_12_10_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16_6.F,v 1.1 2007-10-29 02:26:23 jha + ccsdtq_lr_alpha_15_52_12_1.F,v 1.1 2007-10-29 02:26: + ccsdtq_lr_alpha_15_22_3_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_15_48_5_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_36_11_2.F,v 1.1 2007-10-29 02:25: + ccsdtq_lr_alpha_15_40.F,v 1.1 2007-10-29 02:26:00 jh + ccsdtq_lr_alpha_13_9_5.F,v 1.1 2007-10-29 02:25:37 j + ccsdtq_lr_alpha_4_2.F,v 1.1 2007-10-29 02:26:26 jham + offset_ccsdtq_lr_alpha_15_25_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_33.F,v 1.1 2007-10-29 02:25:54 jh + ccsdtq_lr_alpha_15_31_3_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_13_2_1.F,v 1.1 2007-10-29 02:25:35 j + ccsdtq_lr_alpha_3_9.F,v 1.1 2007-10-29 02:26:26 jham + ccsdtq_lr_alpha_15_31_5_7.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_52_5_4_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_46_3.F,v 1.1 2007-10-29 02:26:05 + ccsdtq_lr_alpha_13_5_1.F,v 1.1 2007-10-29 02:25:35 j + ccsdtq_lr_alpha_13_1_2.F,v 1.1 2007-10-29 02:25:31 j + offset_ccsdtq_lr_alpha_3_6_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_36_1_2.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_4_2_1.F,v 1.1 2007-10-29 02:26:11 + ccsdtq_lr_alpha_13_11_2.F,v 1.1 2007-10-29 02:25:28 + ccsdtq_lr_alpha_5_10_2.F,v 1.1 2007-10-29 02:26:27 j + offset_ccsdtq_lr_alpha_15_10_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16.F,v 1.1 2007-10-29 02:26:18 jhamm + offset_ccsdtq_lr_alpha_5_12_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_16_15_5_1.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_15_2_11_1_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_3_8_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_13.F,v 1.1 2007-10-29 02:25:28 jhamm + offset_ccsdtq_lr_alpha_5_10_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_31_9.F,v 1.1 2007-10-29 02:25:53 + offset_ccsdtq_lr_alpha_15_40_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_18_10_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_36_3_1.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_14_4_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_32_2_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_7_5.F,v 1.1 2007-10-29 02:26:17 j + ccsdtq_lr_alpha_15_42_2_2.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_3_3_1.F,v 1.1 2007-10-29 02:26:25 jh + offset_ccsdtq_lr_alpha_16_1_3_1.F,v 1.1 2007-10-29 0 + offset_ccsdtq_lr_alpha_12_3_6_1.F,v 1.1 2007-10-29 0 + offset_ccsdtq_lr_alpha_12_18_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_17_1.F,v 1.1 2007-10-29 02:26:23 jha + ccsdtq_lr_alpha_15_7_1.F,v 1.1 2007-10-29 02:26:17 j + ccsdtq_lr_alpha_13_21_3.F,v 1.1 2007-10-29 02:25:33 + ccsdtq_lr_alpha_15_50.F,v 1.1 2007-10-29 02:26:11 jh + ccsdtq_lr_alpha_15_20_3_2.F,v 1.1 2007-10-29 02:25:4 + offset_ccsdtq_lr_alpha_3_5_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_52_2_1.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_16_21_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_39_5_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_31_6_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_1_3.F,v 1.1 2007-10-29 02:26:24 jham + ccsdtq_lr_alpha_15_2_5_1.F,v 1.1 2007-10-29 02:25:48 + offset_ccsdtq_lr_alpha_15_48_9_3_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_16_2_1.F,v 1.1 2007-10-29 02:25:4 + offset_ccsdtq_lr_alpha_15_48_7_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_43_2_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_5_5_3.F,v 1.1 2007-10-29 02:26:27 jh + ccsdtq_lr_alpha_16_16.F,v 1.1 2007-10-29 02:26:19 jh + offset_ccsdtq_lr_alpha_15_36_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_13_8_1.F,v 1.1 2007-10-29 02:25:36 j + ccsdtq_lr_alpha_13_7.F,v 1.1 2007-10-29 02:25:36 jha + offset_ccsdtq_lr_alpha_12_10_5_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_11_3.F,v 1.1 2007-10-29 02:25:23 jha + ccsdtq_lr_alpha_9_4.F,v 1.1 2007-10-29 02:26:29 jham + ccsdtq_lr_alpha_15_3_2.F,v 1.1 2007-10-29 02:26:00 j + offset_ccsdtq_lr_alpha_15_48_10_2_1.F,v 1.1 2007-10- + offset_ccsdtq_lr_alpha_10_5_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_15_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_13_3_1.F,v 1.1 2007-10-29 02:25:35 j + ccsdtq_lr_alpha_12_16_1_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_15_2.F,v 1.1 2007-10-29 02:25:44 jha + ccsdtq_lr_alpha_15_50_4_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_36_10_1.F,v 1.1 2007-10-29 02:25: + ccsdtq_lr_alpha_13_1_5_2.F,v 1.1 2007-10-29 02:25:32 + ccsdtq_lr_alpha_9_2_2.F,v 1.1 2007-10-29 02:26:29 jh + ccsdtq_lr_alpha_16_19_2.F,v 1.1 2007-10-29 02:26:21 + ccsdtq_lr_alpha_15_2_1.F,v 1.1 2007-10-29 02:25:47 j + ccsdtq_lr_alpha_12_3_7.F,v 1.1 2007-10-29 02:25:27 j + ccsdtq_lr_alpha_15_36_8_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_39_3_2_1.F,v 1.1 2007-10-29 02:25 + offset_ccsdtq_lr_alpha_15_52_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_16_15_3_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_16_20_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_18_11_2_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_1_8_1.F,v 1.1 2007-10-29 02:26:25 jh + ccsdtq_lr_alpha_15_5_5_2.F,v 1.1 2007-10-29 02:26:17 + offset_ccsdtq_lr_alpha_12_3_4_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_15_42_4_2.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_37_3_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_48_10_1.F,v 1.1 2007-10-29 02:26: + offset_ccsdtq_lr_alpha_15_38_2_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_9_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_16_15_4_2.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_15_13_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_36_10.F,v 1.1 2007-10-29 02:25:55 + offset_ccsdtq_lr_alpha_15_31_5_4_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_18_3_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_10_2_2.F,v 1.1 2007-10-29 02:25:22 j + ccsdtq_lr_alpha_9_3_2.F,v 1.1 2007-10-29 02:26:29 jh + offset_ccsdtq_lr_alpha_15_39_5_2_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_13_10.F,v 1.1 2007-10-29 02:25:28 jh + ccsdtq_lr_alpha_13_23_1_1.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_13_22_4_1.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_15_34_3_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_2_7_1.F,v 1.1 2007-10-29 02:25:48 + ccsdtq_lr_alpha_15_4.F,v 1.1 2007-10-29 02:26:00 jha + offset_ccsdtq_lr_alpha_16_16_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_41_2.F,v 1.1 2007-10-29 02:26:01 + ccsdtq_lr_alpha_5_10_1.F,v 1.1 2007-10-29 02:26:27 j + ccsdtq_lr_alpha_5_5_1.F,v 1.1 2007-10-29 02:26:27 jh + ccsdtq_lr_alpha_13_11.F,v 1.1 2007-10-29 02:25:28 jh + ccsdtq_lr_alpha_15_31_9_1_1.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_15_43_2.F,v 1.1 2007-10-29 02:26:02 + offset_ccsdtq_lr_alpha_15_31_10_4_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_15_4_3.F,v 1.1 2007-10-29 02:26:11 j + offset_ccsdtq_lr_alpha_15_6_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_48_1_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_52_5_6.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_12_16_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16_1_1.F,v 1.1 2007-10-29 02:26:21 j + ccsdtq_lr_alpha_15_36_11_1_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_23.F,v 1.1 2007-10-29 02:25:45 jh + offset_ccsdtq_lr_alpha_12_10_6_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_48_5_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_48.F,v 1.1 2007-10-29 02:26:06 jh + ccsdtq_lr_alpha_15_52_5_5.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_16_19.F,v 1.1 2007-10-29 02:26:21 jh + offset_ccsdtq_lr_alpha_15_14_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_13_9_5_3.F,v 1.1 2007-10-29 02:25:37 + ccsdtq_lr_alpha_15_39_3_2.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_15_53_2_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_16_1_4_1.F,v 1.1 2007-10-29 0 + offset_ccsdtq_lr_alpha_13_10_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_31.F,v 1.1 2007-10-29 02:25:49 jh + ccsdtq_lr_alpha_15_44_2.F,v 1.1 2007-10-29 02:26:03 + ccsdtq_lr_alpha_12_3_7_1.F,v 1.1 2007-10-29 02:25:27 + ccsdtq_lr_alpha_15_18_7.F,v 1.1 2007-10-29 02:25:43 + offset_ccsdtq_lr_alpha_15_48_9_2_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_16_15_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_4_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_31_9_2_1.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_15_31_5_6_2.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_5_8_2.F,v 1.1 2007-10-29 02:26:28 jh + offset_ccsdtq_lr_alpha_15_52_10_1_1.F,v 1.1 2007-10- + offset_ccsdtq_lr_alpha_15_48_1_5_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_15_51_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_27_1.F,v 1.1 2007-10-29 02:25:46 + ccsdtq_lr_alpha_15_42_2_1.F,v 1.1 2007-10-29 02:26:0 + offset_ccsdtq_lr_alpha_15_52_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_12_10_2_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_13_19.F,v 1.1 2007-10-29 02:25:31 jh + ccsdtq_lr_alpha_15_36_7_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_52_12_1_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_20_2_2.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_3_5_4.F,v 1.1 2007-10-29 02:26:26 jh + ccsdtq_lr_alpha_13_4_1.F,v 1.1 2007-10-29 02:25:35 j + ccsdtq_lr_alpha_15_38_1_2.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_6_4.F,v 1.1 2007-10-29 02:26:28 jham + ccsdtq_lr_alpha_15_52_9_4.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_7_4_2.F,v 1.1 2007-10-29 02:26:17 + offset_ccsdtq_lr_alpha_13_21_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_3_3_3_1.F,v 1.1 2007-10-29 02:26:25 + ccsdtq_lr_alpha_15_48_10_1_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_48_9_4_1_2.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_3_8_1.F,v 1.1 2007-10-29 02:26:26 jh + ccsdtq_lr_alpha_15_31_5_4_2.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_13_4.F,v 1.1 2007-10-29 02:25:35 jha + offset_ccsdtq_lr_alpha_15_5_4_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_15_2_10_2.F,v 1.1 2007-10-29 02:25:4 + offset_ccsdtq_lr_alpha_15_47_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_8.F,v 1.1 2007-10-29 02:26:18 jha + ccsdtq_lr_alpha_15_37_4.F,v 1.1 2007-10-29 02:25:58 + offset_ccsdtq_lr_alpha_15_51_2_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_13_18_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_16_2_2.F,v 1.1 2007-10-29 02:26:22 j + ccsdtq_lr_alpha_15_7_6_1.F,v 1.1 2007-10-29 02:26:18 + ccsdtq_lr_alpha_15_32_1.F,v 1.1 2007-10-29 02:25:53 + offset_ccsdtq_lr_alpha_15_39_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_16_15_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_52_5.F,v 1.1 2007-10-29 02:26:14 + ccsdtq_lr_alpha_15_18_4.F,v 1.1 2007-10-29 02:25:42 + ccsdtq_lr_alpha_15_10_2.F,v 1.1 2007-10-29 02:25:39 + ccsdtq_lr_alpha_15_40_2_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_50_4.F,v 1.1 2007-10-29 02:26:11 + ccsdtq_lr_alpha_16_10_1.F,v 1.1 2007-10-29 02:26:18 + ccsdtq_lr_alpha_14.F,v 1.1 2007-10-29 02:25:38 jhamm + offset_ccsdtq_lr_alpha_15_46_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_37_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_51_4_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_12_3_5_1.F,v 1.1 2007-10-29 02:25:27 + ccsdtq_lr_alpha_12_10_4.F,v 1.1 2007-10-29 02:25:24 + ccsdtq_lr_alpha_15_52_8_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_16_6_1.F,v 1.1 2007-10-29 02:26:23 j + ccsdtq_lr_alpha_15_2_6_1.F,v 1.1 2007-10-29 02:25:48 + ccsdtq_lr_alpha_5_12.F,v 1.1 2007-10-29 02:26:27 jha + offset_ccsdtq_lr_alpha_15_7_4_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_13_17_4.F,v 1.1 2007-10-29 02:25:30 + ccsdtq_lr_alpha_9_6_1.F,v 1.1 2007-10-29 02:26:30 jh + ccsdtq_lr_alpha_15_45_3_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_13_1_6.F,v 1.1 2007-10-29 02:25:32 j + ccsdtq_lr_alpha_15_31_1_5_1.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_13_19_2.F,v 1.1 2007-10-29 02:25:31 + ccsdtq_lr_alpha_15_27.F,v 1.1 2007-10-29 02:25:46 jh + ccsdtq_lr_alpha_16_18_5_1.F,v 1.1 2007-10-29 02:26:2 + offset_ccsdtq_lr_alpha_15_52_1_4_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_15_2_10_2_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_39_4_1_1.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_16_9_2.F,v 1.1 2007-10-29 02:26:23 j + ccsdtq_lr_alpha_3_5_3.F,v 1.1 2007-10-29 02:26:26 jh + offset_ccsdtq_lr_alpha_15_18_9_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_8_3_1.F,v 1.1 2007-10-29 0 + offset_ccsdtq_lr_alpha_15_18_11_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_12_15_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_46_2.F,v 1.1 2007-10-29 02:26:05 + ccsdtq_lr_alpha_12_10_7_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_15_3_1.F,v 1.1 2007-10-29 02:26:00 j + ccsdtq_lr_alpha_11_1_1.F,v 1.1 2007-10-29 02:25:23 j + offset_ccsdtq_lr_alpha_16_9_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_52_3.F,v 1.1 2007-10-29 02:26:14 + ccsdtq_lr_alpha_15_55_2_1.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_15_2_3_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_15_5_2.F,v 1.1 2007-10-29 02:26:17 j + ccsdtq_lr_alpha_15_33_1_1.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_15_48_5_7_3_1.F,v 1.1 2007-10 + ccsdtq_lr_alpha_14_2_1.F,v 1.1 2007-10-29 02:25:38 j + offset_ccsdtq_lr_alpha_13_20_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_13_21_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_53.F,v 1.1 2007-10-29 02:26:15 jh + ccsdtq_lr_alpha_15_48_2_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_13_17_2_1.F,v 1.1 2007-10-29 02:25:3 + offset_ccsdtq_lr_alpha_12_4_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_5_7_1.F,v 1.1 2007-10-29 02:26:28 jh + ccsdtq_lr_alpha_15_31_1_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_2_6.F,v 1.1 2007-10-29 02:25:48 j + offset_ccsdtq_lr_alpha_12_16_2_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_3_1.F,v 1.1 2007-10-29 02:26: + ccsdtq_lr_alpha_13_22_2.F,v 1.1 2007-10-29 02:25:34 + ccsdtq_lr_alpha_3_2_1.F,v 1.1 2007-10-29 02:26:25 jh + offset_ccsdtq_lr_alpha_15_48_9_4_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_12_7.F,v 1.1 2007-10-29 02:25:28 jha + offset_ccsdtq_lr_alpha_15_31_9_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_34_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_1_12.F,v 1.1 2007-10-29 02:26:24 jha + ccsdtq_lr_alpha_15_9_2.F,v 1.1 2007-10-29 02:26:18 j + ccsdtq_lr_alpha_15_52_9_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_49.F,v 1.1 2007-10-29 02:26:10 jh + ccsdtq_lr_alpha_7.F,v 1.1 2007-10-29 02:26:28 jhammo + ccsdtq_lr_alpha_16_18_2.F,v 1.1 2007-10-29 02:26:20 + ccsdtq_lr_alpha_15_48_5_5_3.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_16_15.F,v 1.1 2007-10-29 02:26:19 jh + ccsdtq_lr_alpha_15_28_1.F,v 1.1 2007-10-29 02:25:46 + offset_ccsdtq_lr_alpha_11_1_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_35_2.F,v 1.1 2007-10-29 02:25:55 + offset_ccsdtq_lr_alpha_15_52_12_2_1.F,v 1.1 2007-10- + offset_ccsdtq_lr_alpha_15_48_1_4_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_52_10_3.F,v 1.1 2007-10-29 02:26: + offset_ccsdtq_lr_alpha_13_22_4_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_2_10_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_13_9_4_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_12_11.F,v 1.1 2007-10-29 02:25:24 jh + ccsdtq_lr_alpha_1_6_3.F,v 1.1 2007-10-29 02:26:24 jh + ccsdtq_lr_alpha_15_54_2_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_2_7_2.F,v 1.1 2007-10-29 02:25:48 + offset_ccsdtq_lr_alpha_15_31_2_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_22_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_6_1.F,v 1.1 2007-10-29 02:26:17 j + ccsdtq_lr_alpha_15_19.F,v 1.1 2007-10-29 02:25:43 jh + ccsdtq_lr_alpha_15_52_1_6_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_17_1.F,v 1.1 2007-10-29 02:25:41 + offset_ccsdtq_lr_alpha_15_38_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_52_11_3.F,v 1.1 2007-10-29 02:26: + ccsdtq_lr_alpha_15_4_3_1.F,v 1.1 2007-10-29 02:26:11 + ccsdtq_lr_alpha_10_6.F,v 1.1 2007-10-29 02:25:22 jha + ccsdtq_lr_alpha_9_6_3.F,v 1.1 2007-10-29 02:26:30 jh + offset_ccsdtq_lr_alpha_15_51_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_16_20_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_52_9_2_2.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_52_1_4_3.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_11_2_1.F,v 1.1 2007-10-29 02:25:23 j + offset_ccsdtq_lr_alpha_15_18_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_9_7.F,v 1.1 2007-10-29 02:26:30 jham + ccsdtq_lr_alpha_3_9_1_1.F,v 1.1 2007-10-29 02:26:26 + ccsdtq_lr_alpha_16_20_6.F,v 1.1 2007-10-29 02:26:22 + ccsdtq_lr_alpha_5_1.F,v 1.1 2007-10-29 02:26:27 jham + ccsdtq_lr_alpha_13_21_2_1.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_15_52_12_2_1.F,v 1.1 2007-10-29 02:2 + offset_ccsdtq_lr_alpha_13_14_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_16_15_1_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_23_1.F,v 1.1 2007-10-29 02:25:45 + ccsdtq_lr_alpha_7_1.F,v 1.1 2007-10-29 02:26:28 jham + offset_ccsdtq_lr_alpha_12_12_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_13_12_2.F,v 1.1 2007-10-29 02:25:29 + offset_ccsdtq_lr_alpha_15_46_3_2_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_1_10_1.F,v 1.1 2007-10-29 02:26:23 j + offset_ccsdtq_lr_alpha_15_52_10_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_12_12.F,v 1.1 2007-10-29 02:25:25 jh + ccsdtq_lr_alpha_12_14_1.F,v 1.1 2007-10-29 02:25:25 + ccsdtq_lr_alpha_15_30_3.F,v 1.1 2007-10-29 02:25:49 + ccsdtq_lr_alpha_15_52_1_6_2.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_24_3.F,v 1.1 2007-10-29 02:25:45 + ccsdtq_lr_alpha_14_1_1.F,v 1.1 2007-10-29 02:25:38 j + ccsdtq_lr_alpha_11_2.F,v 1.1 2007-10-29 02:25:23 jha + ccsdtq_lr_alpha_16_19_2_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_15_18_2.F,v 1.1 2007-10-29 02:25:42 + ccsdtq_lr_alpha_15_46_3_2.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_48_1_4_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_15_39_5_1_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_13_18_3_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_43_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_12.F,v 1.1 2007-10-29 02:25:24 jhamm + offset_ccsdtq_lr_alpha_15_52_5_4_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_52_1_6.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_48_6_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_39_3.F,v 1.1 2007-10-29 02:25:59 + ccsdtq_lr_alpha_15_48_5_5.F,v 1.1 2007-10-29 02:26:0 + offset_ccsdtq_lr_alpha_12_10_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_13_19_2_1.F,v 1.1 2007-10-29 02:25:3 + offset_ccsdtq_lr_alpha_15_7_5_1.F,v 1.1 2007-10-29 0 + offset_ccsdtq_lr_alpha_15_46_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_45_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_51_1_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_13_18_4_2.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_15_39_5.F,v 1.1 2007-10-29 02:26:00 + ccsdtq_lr_alpha_15_52_9_3.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_31_3.F,v 1.1 2007-10-29 02:25:51 + ccsdtq_lr_alpha_15_4_1.F,v 1.1 2007-10-29 02:26:10 j + offset_ccsdtq_lr_alpha_13_17_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_3_1_1.F,v 1.1 2007-10-29 02:26:25 jh + ccsdtq_lr_alpha_15_48_1_3.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_16_20_2.F,v 1.1 2007-10-29 02:26:21 + ccsdtq_lr_alpha_3_5_2.F,v 1.1 2007-10-29 02:26:26 jh + ccsdtq_lr_alpha_16_18_3.F,v 1.1 2007-10-29 02:26:20 + ccsdtq_lr_alpha_15_51_3_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_16_8_3.F,v 1.1 2007-10-29 02:26:23 j + ccsdtq_lr_alpha_15_8_3.F,v 1.1 2007-10-29 02:26:18 j + ccsdtq_lr_alpha_3_5_1.F,v 1.1 2007-10-29 02:26:26 jh + ccsdtq_lr_alpha_15_46_1_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_52_10_2.F,v 1.1 2007-10-29 02:26: + ccsdtq_lr_alpha_15_31_10_4.F,v 1.1 2007-10-29 02:25: + offset_ccsdtq_lr_alpha_15_36_11_1_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_15_54_3_1.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_15_36_10_1_1.F,v 1.1 2007-10- + offset_ccsdtq_lr_alpha_16_14_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_1_10_3.F,v 1.1 2007-10-29 02:26:23 j + offset_ccsdtq_lr_alpha_15_31_5_5_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_39_5_1_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_12_10_3_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_15_2_11.F,v 1.1 2007-10-29 02:25:47 + offset_ccsdtq_lr_alpha_15_31_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_5_9_1.F,v 1.1 2007-10-29 02:26:28 jh + ccsdtq_lr_alpha_13_1_5_1.F,v 1.1 2007-10-29 02:25:32 + offset_ccsdtq_lr_alpha_15_48_10_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_52_1.F,v 1.1 2007-10-29 02 + offset_ccsdtq_lr_alpha_15_7_7_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_13_22_1_1.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_16_19_1_1.F,v 1.1 2007-10-29 02:26:2 + offset_ccsdtq_lr_alpha_16_2_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_52_9_4_3.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_48_1.F,v 1.1 2007-10-29 02:26:06 + ccsdtq_lr_alpha_15_48_9_4_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_5_1.F,v 1.1 2007-10-29 02:26:16 j + ccsdtq_lr_alpha_15_52_9_2_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_39_5_2.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_30_3_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_15_46.F,v 1.1 2007-10-29 02:26:04 jh + ccsdtq_lr_alpha_2_4.F,v 1.1 2007-10-29 02:26:25 jham + ccsdtq_lr_alpha_15_36_2_1.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_16_20_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_9_4_1.F,v 1.1 2007-10-29 02:26:29 jh + ccsdtq_lr_alpha_12_10_3.F,v 1.1 2007-10-29 02:25:24 + offset_ccsdtq_lr_alpha_15_37_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_13_17_4_1.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_16_13_2.F,v 1.1 2007-10-29 02:26:19 + ccsdtq_lr_alpha_15_4_2_2.F,v 1.1 2007-10-29 02:26:11 + ccsdtq_lr_alpha_15_20_4.F,v 1.1 2007-10-29 02:25:44 + offset_ccsdtq_lr_alpha_15_46_4_1_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_15_31_9_2_1.F,v 1.1 2007-10-2 + offset_ccsdtq_lr_alpha_12_8_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_13_23_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_5_6_1.F,v 1.1 2007-10-29 02:26:27 jh + ccsdtq_lr_alpha_16_3_1.F,v 1.1 2007-10-29 02:26:22 j + offset_ccsdtq_lr_alpha_9_5_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_13_23.F,v 1.1 2007-10-29 02:25:34 jh + ccsdtq_lr_alpha_15_4_5_1.F,v 1.1 2007-10-29 02:26:11 + offset_ccsdtq_lr_alpha_15_38_3_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_39_3_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_36_11_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_52_10.F,v 1.1 2007-10-29 02:26:12 + ccsdtq_lr_alpha_15_36_5_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_31_9_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_16_2.F,v 1.1 2007-10-29 02:25:41 + ccsdtq_lr_alpha_16_18_4_2.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_1_10_2.F,v 1.1 2007-10-29 02:26:23 j + ccsdtq_lr_alpha_16_15_4.F,v 1.1 2007-10-29 02:26:19 + ccsdtq_lr_alpha_15_52_1_4.F,v 1.1 2007-10-29 02:26:1 + offset_ccsdtq_lr_alpha_6_1.F,v 1.1 2007-10-29 02:27: + ccsdtq_lr_alpha_15_52_5_5_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_13_9_4_1.F,v 1.1 2007-10-29 02:25:37 + offset_ccsdtq_lr_alpha_13_2_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_15_36_11_2_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_3.F,v 1.1 2007-10-29 02:26:25 jhammo + ccsdtq_lr_alpha_15_49_1_2.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_5_3.F,v 1.1 2007-10-29 02:26:17 j + ccsdtq_lr_alpha_15_31_5_4.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_15_46_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_2_10_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_15_48_6.F,v 1.1 2007-10-29 02:26:09 + ccsdtq_lr_alpha_13_18_1.F,v 1.1 2007-10-29 02:25:30 + ccsdtq_lr_alpha_1_8.F,v 1.1 2007-10-29 02:26:24 jham + ccsdtq_lr_alpha_12_18.F,v 1.1 2007-10-29 02:25:26 jh + offset_ccsdtq_lr_alpha_15_20_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_13_5.F,v 1.1 2007-10-29 02:25:35 jha + ccsdtq_lr_alpha_15_33_1.F,v 1.1 2007-10-29 02:25:54 + offset_ccsdtq_lr_alpha_15_52_5_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_12_15_1_1.F,v 1.1 2007-10-29 02:25:2 + ccsdtq_lr_alpha_15_18_6_2.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_15_30_1.F,v 1.1 2007-10-29 02:25:48 + ccsdtq_lr_alpha_15_46_1.F,v 1.1 2007-10-29 02:26:04 + ccsdtq_lr_alpha_15_13.F,v 1.1 2007-10-29 02:25:40 jh + ccsdtq_lr_alpha_13_18.F,v 1.1 2007-10-29 02:25:30 jh + ccsdtq_lr_alpha_15_5_4_1.F,v 1.1 2007-10-29 02:26:17 + ccsdtq_lr_alpha_12_5_1.F,v 1.1 2007-10-29 02:25:27 j + ccsdtq_lr_alpha_15_32_2_2.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_13_17_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_20.F,v 1.1 2007-10-29 02:25:44 jh + offset_ccsdtq_lr_alpha_12_18_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_16_1_2.F,v 1.1 2007-10-29 02:26:21 j + offset_ccsdtq_lr_alpha_16_15_6_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_3_3_4.F,v 1.1 2007-10-29 02:26:25 jh + ccsdtq_lr_alpha_15_10.F,v 1.1 2007-10-29 02:25:39 jh + ccsdtq_lr_alpha_16_20_3.F,v 1.1 2007-10-29 02:26:21 + ccsdtq_lr_alpha_15_48_1_2.F,v 1.1 2007-10-29 02:26:0 + offset_ccsdtq_lr_alpha_15_34_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_48_5.F,v 1.1 2007-10-29 02:26:08 + offset_ccsdtq_lr_alpha_15_44_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_55_1_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_18_9.F,v 1.1 2007-10-29 02:25:43 + ccsdtq_lr_alpha_15_52_12.F,v 1.1 2007-10-29 02:26:13 + ccsdtq_lr_alpha_15_16.F,v 1.1 2007-10-29 02:25:41 jh + offset_ccsdtq_lr_alpha_16_16_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_4_1.F,v 1.1 2007-10-29 02:27: + ccsdtq_lr_alpha_15_33_2_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_15_31_5_7_1.F,v 1.1 2007-10-29 02:25 + ccsdtq_lr_alpha_15_36_9_1.F,v 1.1 2007-10-29 02:25:5 + offset_ccsdtq_lr_alpha_13_4_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_9_6_2.F,v 1.1 2007-10-29 02:26:30 jh + ccsdtq_lr_alpha_15_36_9_2.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_13_22_1.F,v 1.1 2007-10-29 02:25:34 + ccsdtq_lr_alpha_16_8_3_1.F,v 1.1 2007-10-29 02:26:23 + ccsdtq_lr_alpha_15_42_4_1.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_16_20_5_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_16_12_1.F,v 1.1 2007-10-29 02:26:19 + ccsdtq_lr_alpha_15_27_2.F,v 1.1 2007-10-29 02:25:46 + ccsdtq_lr_alpha_15_20_4_1.F,v 1.1 2007-10-29 02:25:4 + ccsdtq_lr_alpha_15_48_3.F,v 1.1 2007-10-29 02:26:08 + offset_ccsdtq_lr_alpha_13_1_5_1.F,v 1.1 2007-10-29 0 + offset_ccsdtq_lr_alpha_15_52_9_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_24_4.F,v 1.1 2007-10-29 02:25:46 + ccsdtq_lr_alpha_12_15_6.F,v 1.1 2007-10-29 02:25:25 + ccsdtq_lr_alpha_13_20_2_1.F,v 1.1 2007-10-29 02:25:3 + ccsdtq_lr_alpha_3_3_2.F,v 1.1 2007-10-29 02:26:25 jh + offset_ccsdtq_lr_alpha_16_3_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_15_18_7_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_10_4_1.F,v 1.1 2007-10-29 02:25:22 j + offset_ccsdtq_lr_alpha_15_48_10_1_1.F,v 1.1 2007-10- + ccsdtq_lr_alpha_12_3_3_1.F,v 1.1 2007-10-29 02:25:27 + ccsdtq_lr_alpha_15_52_11_1_1.F,v 1.1 2007-10-29 02:2 + offset_ccsdtq_lr_alpha_15_18_4_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_4_3_1.F,v 1.1 2007-10-29 0 + offset_ccsdtq_lr_alpha_5_7_1.F,v 1.1 2007-10-29 02:2 + offset_ccsdtq_lr_alpha_15_24_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_15_46_3_2_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_15_44_3.F,v 1.1 2007-10-29 02:26:03 + offset_ccsdtq_lr_alpha_15_48_4_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_10_5_2.F,v 1.1 2007-10-29 02:25:22 j + ccsdtq_lr_alpha_17.F,v 1.1 2007-10-29 02:26:23 jhamm + ccsdtq_lr_alpha_15_54_4_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_50_2_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_54_3_1_1.F,v 1.1 2007-10-29 02:26 + offset_ccsdtq_lr_alpha_12_15_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_13_13_1.F,v 1.1 2007-10-29 02:25:29 + ccsdtq_lr_alpha_16_17_1.F,v 1.1 2007-10-29 02:26:20 + offset_ccsdtq_lr_alpha_15_2_6_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_15_48_5_3.F,v 1.1 2007-10-29 02:26:0 + ccsdtq_lr_alpha_15_5_4_2.F,v 1.1 2007-10-29 02:26:17 + offset_ccsdtq_lr_alpha_13_8_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_15_18_6_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_7_2.F,v 1.1 2007-10-29 02:26:17 j + offset_ccsdtq_lr_alpha_15_46_3_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_14_1.F,v 1.1 2007-10-29 02:25:40 + offset_ccsdtq_lr_alpha_15_53_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_14_3_1.F,v 1.1 2007-10-29 02: + ccsdtq_lr_alpha_12_15_4_1.F,v 1.1 2007-10-29 02:25:2 + offset_ccsdtq_lr_alpha_1_7_1.F,v 1.1 2007-10-29 02:2 + ccsdtq_lr_alpha_15_8_1.F,v 1.1 2007-10-29 02:26:18 j + ccsdtq_lr_alpha_15_18_1.F,v 1.1 2007-10-29 02:25:41 + ccsdtq_lr_alpha_13_21_4.F,v 1.1 2007-10-29 02:25:34 + offset_ccsdtq_lr_alpha_15_5_7_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_16_20_5.F,v 1.1 2007-10-29 02:26:22 + offset_ccsdtq_lr_alpha_15_39_3_1_1.F,v 1.1 2007-10-2 + ccsdtq_lr_alpha_15_31_10_1.F,v 1.1 2007-10-29 02:25: + ccsdtq_lr_alpha_13_23_1.F,v 1.1 2007-10-29 02:25:34 + ccsdtq_lr_alpha_15_52_1_7_1.F,v 1.1 2007-10-29 02:26 + ccsdtq_lr_alpha_12_3_2.F,v 1.1 2007-10-29 02:25:27 j + ccsdtq_lr_alpha_15_52_5_2.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_15_45.F,v 1.1 2007-10-29 02:26:03 jh + ccsdtq_lr_alpha_15_52_12_3.F,v 1.1 2007-10-29 02:26: + ccsdtq_lr_alpha_13_15.F,v 1.1 2007-10-29 02:25:29 jh + ccsdtq_lr_alpha_16_20_2_1.F,v 1.1 2007-10-29 02:26:2 + ccsdtq_lr_alpha_5_3.F,v 1.1 2007-10-29 02:26:27 jham + offset_ccsdtq_lr_alpha_12_15_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_11_1.F,v 1.1 2007-10-29 02:25:23 jha + offset_ccsdtq_lr_alpha_13_9_1.F,v 1.1 2007-10-29 02: + offset_ccsdtq_lr_alpha_5_1.F,v 1.1 2007-10-29 02:27: + ccsdtq_lr_alpha_15_48_4.F,v 1.1 2007-10-29 02:26:08 + offset_ccsdtq_lr_alpha_15_20_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_12_1_1.F,v 1.1 2007-10-29 02:25:26 j + ccsdtq_lr_alpha_15_39.F,v 1.1 2007-10-29 02:25:59 jh + ccsdtq_lr_alpha_15_9_1.F,v 1.1 2007-10-29 02:26:18 j + ccsdtq_lr_alpha_15_7.F,v 1.1 2007-10-29 02:26:17 jha + ccsdtq_lr_alpha_15_52_11_4.F,v 1.1 2007-10-29 02:26: + ccsdtq_lr_alpha_9.F,v 1.1 2007-10-29 02:26:29 jhammo + ccsdtq_lr_alpha_13_9_6.F,v 1.1 2007-10-29 02:25:37 j + ccsdtq_lr_alpha_16_14.F,v 1.1 2007-10-29 02:26:19 jh + ccsdtq_lr_alpha_15_23_2.F,v 1.1 2007-10-29 02:25:45 + ccsdtq_lr_alpha_15_52_5_4.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_10_4.F,v 1.1 2007-10-29 02:25:22 jha + ccsdtq_lr_alpha_15_36_1.F,v 1.1 2007-10-29 02:25:55 + ccsdtq_lr_alpha_16_8.F,v 1.1 2007-10-29 02:26:23 jha + ccsdtq_lr_alpha_16_21_2.F,v 1.1 2007-10-29 02:26:22 + offset_ccsdtq_lr_alpha_15_40_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_13_17_1_1.F,v 1.1 2007-10-29 02:25:2 + offset_ccsdtq_lr_alpha_15_36_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_55.F,v 1.1 2007-10-29 02:26:16 jh + ccsdtq_lr_alpha_16_15_2_1.F,v 1.1 2007-10-29 02:26:1 + ccsdtq_lr_alpha_13_22_3_1.F,v 1.1 2007-10-29 02:25:3 + offset_ccsdtq_lr_alpha_15_4_2_1.F,v 1.1 2007-10-29 0 + ccsdtq_lr_alpha_1_5_3.F,v 1.1 2007-10-29 02:26:24 jh + offset_ccsdtq_lr_alpha_13_16_1.F,v 1.1 2007-10-29 02 + ccsdtq_lr_alpha_5_6.F,v 1.1 2007-10-29 02:26:27 jham + offset_ccsdtq_lr_alpha_15_27_2_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_41.F,v 1.1 2007-10-29 02:26:00 jh + ccsdtq_lr_alpha_15_32_1_1.F,v 1.1 2007-10-29 02:25:5 + ccsdtq_lr_alpha_9_6.F,v 1.1 2007-10-29 02:26:30 jham + ccsdtq_lr_alpha_16_14_1.F,v 1.1 2007-10-29 02:26:19 + ccsdtq_lr_alpha_12_10_2.F,v 1.1 2007-10-29 02:25:24 + ccsdtq_lr_alpha_15_52_11.F,v 1.1 2007-10-29 02:26:12 + ccsdtq_lr_alpha_15_2_5.F,v 1.1 2007-10-29 02:25:48 j + ccsdtq_lr_alpha_15_50_1.F,v 1.1 2007-10-29 02:26:11 + ccsdtq_lr_alpha_13_17_1.F,v 1.1 2007-10-29 02:25:29 + offset_ccsdtq_lr_alpha_12_15_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_52_2.F,v 1.1 2007-10-29 02:26:14 + offset_ccsdtq_lr_alpha_15_42_1_1.F,v 1.1 2007-10-29 + offset_ccsdtq_lr_alpha_15_36_9_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_15_38.F,v 1.1 2007-10-29 02:25:58 jh + ccsdtq_lr_alpha_3_1.F,v 1.1 2007-10-29 02:26:25 jham + ccsdtq_lr_alpha_16_17.F,v 1.1 2007-10-29 02:26:20 jh + offset_ccsdtq_lr_alpha_15_51_1_1.F,v 1.1 2007-10-29 + ccsdtq_lr_alpha_11_6_1.F,v 1.1 2007-10-29 02:25:24 j + 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c1excit2.F,v 1.2 2008-07-17 21:48:12 marat + c1excit2.F,v 1.2 2008-07-17 21:48:12 marat + cr_eomccsd_t_n2_5_2_2.F,v 1.2 2008-07-17 21:48:14 ma + cr_eomccsd_t_n2_5.F,v 1.1 2005-12-16 21:54:46 kowals + cr_eomccsd_t_n2_4_2.F,v 1.2 2008-07-17 21:48:14 mara + cr_eomccsd_t_n2_3_2_1.F,v 1.2 2008-07-17 21:48:13 ma + cr_eomccsd_t_n2_6_3_1.F,v 1.2 2008-07-17 21:48:15 ma + cr_eomccsd_t_n2_4_1_4.F,v 1.2 2008-07-17 21:48:14 ma + cr_eomccsd_t_n2_5_4.F,v 1.2 2008-07-17 21:48:15 mara + offset_cr_eomccsd_t_n2_1_8_1.F,v 1.1 2005-12-16 21:5 + cr_eomccsd_t_n2_1_8_1.F,v 1.2 2008-07-17 21:48:13 ma + cr_eomccsd_t_n2_3_3_2.F,v 1.2 2008-07-17 21:48:14 ma + cr_eomccsd_t_n2_1.F,v 1.1 2005-12-16 21:54:44 kowals + cr_eomccsd_t_n2_4_2_3.F,v 1.2 2008-07-17 21:48:14 ma + cr_eomccsd_t_n2_1_6_1.F,v 1.2 2008-07-17 21:48:13 ma + cr_eomccsd_t_n2_5_5.F,v 1.2 2008-07-17 21:48:15 mara + offset_cr_eomccsd_t_n2_6_1.F,v 1.1 2005-12-16 21:54: + cr_s_m3.F,v 1.1 2005-12-16 21:54:48 kowalski + cr_s_m3.F,v 1.1 2005-12-16 21:54:48 kowalski + cr_s_m3.F,v 1.1 2005-12-16 21:54:48 kowalski + offset_cr_eomccsd_t_n2_3_1.F,v 1.1 2005-12-16 21:54: + offset_cr_eomccsd_t_n2_5_2_2_1.F,v 1.1 2005-12-16 21 + cr_eomccsd_t_n2_4_2_2.F,v 1.2 2008-07-17 21:48:14 ma + q3rexpt2.F,v 1.2 2008/07/17 21:48:16 marat + q3rexpt2.F,v 1.2 2008/07/17 21:48:16 marat + q3rexpt2.F,v 1.2 2008/07/17 21:48:16 marat + q3rexpt2.F,v 1.2 2008/07/17 21:48:16 marat + q3rexpt2.F,v 1.2 2008/07/17 21:48:16 marat + q3rexpt2.F,v 1.2 2008/07/17 21:48:16 marat + offset_cr_eomccsd_t_n2_4_1_3_1.F,v 1.1 2005-12-16 21 + cr_eomccsd_t_n2_4.F,v 1.1 2005-12-16 21:54:46 kowals + cr_eomccsd_t_n2_4_2_4.F,v 1.2 2008-07-17 21:48:14 ma + offset_cr_eomccsd_t_n2_3_3_1.F,v 1.1 2005-12-16 21:5 + offset_cr_eomccsd_t_n2_1_3_2_1.F,v 1.1 2005-12-16 21 + cr_eomccsd_t_n2_5_4_2.F,v 1.2 2008-07-17 21:48:15 ma + cr_eomccsd_t_n2_1_3_2.F,v 1.2 2008-07-17 21:48:12 ma + cr_eomccsd_t_n2_5_2_1.F,v 1.2 2008-07-17 21:48:14 ma + offset_cr_eomccsd_t_n2_5_4_1.F,v 1.1 2005-12-16 21:5 + 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kowa + ccsdtq_lambda2_13_5_2.F,v 1.3 2005-12-16 22:42:33 ko + OFFSET_ccsdtq_lambda2_23_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda1_8_6_1.F,v 1.3 2005-12-16 22:42:30 kow + ccsdtq_lambda1_9_5_2.F,v 1.3 2005-12-16 22:42:30 kow + ccsdtq_lambda2_12_1.F,v 1.3 2005-12-16 22:42:32 kowa + OFFSET_ccsdtq_lambda1_15_6_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda2_26_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda1_20_19_1_1.F,v 1.3 2005-12-16 2 + ccsdtq_lambda1_5_3.F,v 1.3 2005-12-16 22:42:28 kowal + ccsdtq_lambda1_15.F,v 1.3 2005-12-16 22:42:23 kowals + ccsdtq_lambda1_20_3_2_1.F,v 1.3 2005-12-16 22:42:26 + OFFSET_ccsdtq_lambda2_26_5_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda1_20_23_1.F,v 1.3 2005-12-16 22: + OFFSET_ccsdtq_lambda2_2_1.F,v 1.3 2005-12-16 22:42:2 + ccsdtq_lambda1_8_14_2.F,v 1.3 2005-12-16 22:42:29 ko + ccsdtq_lambda2_14_4.F,v 1.3 2005-12-16 22:42:34 kowa + ccsdtq_lambda2_23_5.F,v 1.3 2005-12-16 22:42:35 kowa + OFFSET_ccsdtq_lambda1_20_2_5_1.F,v 1.3 2005-12-16 22 + 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OFFSET_ccsdtq_lambda1_14_10_1.F,v 1.3 2005-12-16 22: + ccsdtq_lambda1_5_6.F,v 1.3 2005-12-16 22:42:29 kowal + OFFSET_ccsdtq_lambda1_20_21_1.F,v 1.3 2005-12-16 22: + OFFSET_ccsdtq_lambda1_20_16_1.F,v 1.3 2005-12-16 22: + OFFSET_ccsdtq_lambda1_20_3_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda3_18.F,v 1.3 2005-12-16 22:42:39 kowals + ccsdtq_lambda1_8_13_1.F,v 1.3 2005-12-16 22:42:29 ko + ccsdtq_lambda3_7.F,v 1.3 2005-12-16 22:42:40 kowalsk + ccsdtq_lambda2_5_2.F,v 1.3 2005-12-16 22:42:37 kowal + OFFSET_ccsdtq_lambda1_18_7_1_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda1_8_2.F,v 1.3 2005-12-16 22:42:30 kowal + OFFSET_ccsdtq_lambda1_8_6_2_1.F,v 1.3 2005-12-16 22: + ccsdtq_lambda2_2.F,v 1.3 2005-12-16 22:42:34 kowalsk + OFFSET_ccsdtq_lambda2_5_2_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda3_11_7.F,v 1.3 2005-12-16 22:42:39 kowa + OFFSET_ccsdtq_lambda1_14_12_1.F,v 1.3 2005-12-16 22: + OFFSET_ccsdtq_lambda3_12_3_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_9_6_3.F,v 1.3 2005-12-16 22:42:31 kow + ccsdtq_lambda1_14_8_1.F,v 1.3 2005-12-16 22:42:23 ko + ccsdtq_lambda1_14_10_1.F,v 1.3 2005-12-16 22:42:22 k + ccsdtq_lambda1_15_6_1_1.F,v 1.3 2005-12-16 22:42:23 + ccsdtq_lambda1_5_6_2.F,v 1.3 2005-12-16 22:42:29 kow + OFFSET_ccsdtq_lambda1_5_6_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda1_8_2_1.F,v 1.3 2005-12-16 22:42:30 kow + ccsdtq_lambda1_14_10_1_1.F,v 1.3 2005-12-16 22:42:22 + ccsdtq_lambda1_16_5_2_2.F,v 1.3 2005-12-16 22:42:23 + ccsdtq_lambda2_23_2.F,v 1.3 2005-12-16 22:42:35 kowa + OFFSET_ccsdtq_lambda3_10_5_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda3_19_3_1.F,v 1.3 2005-12-16 22:42:39 ko + ccsdtq_lambda2_12_2.F,v 1.3 2005-12-16 22:42:32 kowa + OFFSET_ccsdtq_lambda1_14_4_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_26_5_1.F,v 1.3 2005-12-16 22:42:36 ko + OFFSET_ccsdtq_lambda3_11_2_2_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda1_16_6.F,v 1.3 2005-12-16 22:42:23 kowa + ccsdtq_lambda2_13_7.F,v 1.3 2005-12-16 22:42:34 kowa + OFFSET_ccsdtq_lambda1_15_6_1_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda1_6_2_2_1.F,v 1.3 2005-12-16 22:42:29 k + ccsdtq_lambda1_20_2_5_1.F,v 1.3 2005-12-16 22:42:26 + OFFSET_ccsdtq_lambda1_18_1_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda3_4.F,v 1.3 2005-12-16 22:42:40 kowalsk + ccsdtq_lambda1_22_1_2.F,v 1.3 2005-12-16 22:42:28 ko + ccsdtq_lambda1_20_12_1.F,v 1.3 2005-12-16 22:42:24 k + ccsdtq_lambda2_31_1_1.F,v 1.3 2005-12-16 22:42:37 ko + ccsdtq_lambda2_13_4_1.F,v 1.3 2005-12-16 22:42:33 ko + ccsdtq_lambda1_21.F,v 1.3 2005-12-16 22:42:26 kowals + ccsdtq_lambda2_30_2.F,v 1.3 2005-12-16 22:42:37 kowa + OFFSET_ccsdtq_lambda3_12_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda1_8_2_2_3.F,v 1.3 2005-12-16 22:42:30 k + OFFSET_ccsdtq_lambda1_20_3_2_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda1_6_3_1.F,v 1.3 2005-12-16 22:42:29 kow + ccsdtq_lambda2_25.F,v 1.3 2005-12-16 22:42:36 kowals + ccsdtq_lambda2_11_1.F,v 1.3 2005-12-16 22:42:31 kowa + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_density1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_lambda1_15_6_1.F,v 1.3 2005-12-16 22:42:23 ko + ccsdtq_lambda2_9.F,v 1.3 2005-12-16 22:42:38 kowalsk + ccsdtq_lambda3_26.F,v 1.3 2005-12-16 22:42:40 kowals + ccsdtq_lambda1_18_1_4.F,v 1.3 2005-12-16 22:42:24 ko + ccsdtq_lambda3_12_6_1.F,v 1.3 2005-12-16 22:42:39 ko + ccsdtq_lambda1_6_6.F,v 1.3 2005-12-16 22:42:29 kowal + ccsdtq_lambda2_26_4_2_1.F,v 1.3 2005-12-16 22:42:36 + ccsdtq_lambda1_14_4_5_1.F,v 1.3 2005-12-16 22:42:23 + OFFSET_ccsdtq_lambda3_16_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda3_21.F,v 1.3 2005-12-16 22:42:39 kowals + ccsdtq_lambda1_16_4_1.F,v 1.3 2005-12-16 22:42:23 ko + ccsdtq_lambda2_28.F,v 1.3 2005-12-16 22:42:36 kowals + ccsdtq_lambda2_18.F,v 1.3 2005-12-16 22:42:34 kowals + OFFSET_ccsdtq_lambda1_9_6_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda3_8_4.F,v 1.3 2005-12-16 22:42:41 kowal + ccsdtq_lambda2_10_5_2.F,v 1.3 2005-12-16 22:42:31 ko + OFFSET_ccsdtq_lambda2_20_5_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda2_20_6_1_1.F,v 1.3 2005-12-16 22 + OFFSET_ccsdtq_lambda2_13_2_2_2_1.F,v 1.3 2005-12-16 + ccsdtq_lambda2_6_4.F,v 1.3 2005-12-16 22:42:38 kowal + OFFSET_ccsdtq_lambda3_11_4_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_6.F,v 1.3 2005-12-16 22:42:37 kowalsk + OFFSET_ccsdtq_lambda1_21_3_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_7.F,v 1.3 2005-12-16 22:42:38 kowalsk + ccsdtq_lambda2_13_5_2_1.F,v 1.3 2005-12-16 22:42:33 + OFFSET_ccsdtq_lambda2_12_7_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_14_12.F,v 1.3 2005-12-16 22:42:22 kow + ccsdtq_lambda3_20.F,v 1.3 2005-12-16 22:42:39 kowals + ccsdtq_lambda2_12_6_1.F,v 1.3 2005-12-16 22:42:32 ko + ccsdtq_lambda1_23_1_1_1.F,v 1.3 2005-12-16 22:42:28 + ccsdtq_lambda1_23_3.F,v 1.3 2005-12-16 22:42:28 kowa + ccsdtq_lambda3_11_2_1.F,v 1.3 2005-12-16 22:42:38 ko + ccsdtq_lambda1_14_4_5_1_1.F,v 1.3 2005-12-16 22:42:2 + ccsdtq_lambda3_10_3_3.F,v 1.3 2005-12-16 22:42:38 ko + ccsdtq_lambda3_7_3.F,v 1.3 2005-12-16 22:42:40 kowal + ccsdtq_lambda1_20_1_2_2_2.F,v 1.3 2005-12-16 22:42:2 + OFFSET_ccsdtq_lambda1_22_2_1_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda1_9_6_1.F,v 1.3 2005-12-16 22:42:31 kow + ccsdtq_lambda3_5_2_2.F,v 1.3 2005-12-16 22:42:40 kow + OFFSET_ccsdtq_lambda1_18_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda1_20_6_4.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda1_20_2_1.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda1_8_9_1.F,v 1.3 2005-12-16 22:42:30 kow + OFFSET_ccsdtq_lambda1_14_5_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda2_13_5_2_1.F,v 1.3 2005-12-16 22 + OFFSET_ccsdtq_lambda3_11_5_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda1_14_10_1_1.F,v 1.3 2005-12-16 2 + ccsdtq_lambda1_20_14.F,v 1.3 2005-12-16 22:42:24 kow + ccsdtq_lambda1_8_6_3.F,v 1.3 2005-12-16 22:42:30 kow + ccsdtq_lambda3_26_1.F,v 1.3 2005-12-16 22:42:40 kowa + ccsdtq_lambda1_14_4_4_3.F,v 1.3 2005-12-16 22:42:22 + ccsdtq_lambda1_21_6_1_4_2.F,v 1.3 2005-12-16 22:42:2 + OFFSET_ccsdtq_lambda2_23_1_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_20_6_1.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda2_23_3_1.F,v 1.3 2005-12-16 22:42:35 ko + ccsdtq_lambda1_19_2.F,v 1.3 2005-12-16 22:42:24 kowa + ccsdtq_lambda3_13_1.F,v 1.3 2005-12-16 22:42:39 kowa + ccsdtq_lambda1_21_8_1_1.F,v 1.3 2005-12-16 22:42:27 + ccsdtq_lambda2_13_2.F,v 1.3 2005-12-16 22:42:33 kowa + OFFSET_ccsdtq_lambda1_10_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda3_10_7.F,v 1.3 2005-12-16 22:42:38 kowa + ccsdtq_lambda1_14_4_5_1_2.F,v 1.3 2005-12-16 22:42:2 + OFFSET_ccsdtq_lambda1_2_1.F,v 1.3 2005-12-16 22:42:1 + ccsdtq_lambda2_20_5_2.F,v 1.3 2005-12-16 22:42:35 ko + ccsdtq_lambda2_10_2_2_2.F,v 1.3 2005-12-16 22:42:31 + ccsdtq_lambda1_14_4_1.F,v 1.3 2005-12-16 22:42:22 ko + ccsdtq_lambda2_23_6.F,v 1.3 2005-12-16 22:42:35 kowa + ccsdtq_lambda2_24_1_1.F,v 1.3 2005-12-16 22:42:35 ko + ccsdtq_lambda1_20_11_3.F,v 1.3 2005-12-16 22:42:24 k + ccsdtq_lambda2_26.F,v 1.3 2005-12-16 22:42:36 kowals + OFFSET_ccsdtq_lambda3_11_2_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_8_14_3.F,v 1.3 2005-12-16 22:42:29 ko + ccsdtq_lambda2_13_7_3.F,v 1.3 2005-12-16 22:42:34 ko + OFFSET_ccsdtq_lambda2_27_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda1_18_2_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda1_17_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda2_29_2_1_3.F,v 1.3 2005-12-16 22:42:36 + OFFSET_ccsdtq_lambda2_13_4_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_23_1_3_1.F,v 1.3 2005-12-16 22:42:35 + ccsdtq_lambda2_13_6_1.F,v 1.3 2005-12-16 22:42:33 ko + ccsdtq_lambda2_23_3_2.F,v 1.3 2005-12-16 22:42:35 ko + ccsdtq_lambda3_10_2_3.F,v 1.3 2005-12-16 22:42:38 ko + ccsdtq_lambda2_13_10_2.F,v 1.3 2005-12-16 22:42:33 k + OFFSET_ccsdtq_lambda2_11_2_2_1.F,v 1.3 2005-12-16 22 + OFFSET_ccsdtq_lambda3_14_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda2_21_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda2_23_3_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_23_7.F,v 1.3 2005-12-16 22:42:35 kowa + OFFSET_ccsdtq_lambda1_20_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda2_5_1.F,v 1.3 2005-12-16 22:42:2 + OFFSET_ccsdtq_lambda3_25_1_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_8_2_5_1.F,v 1.3 2005-12-16 22:42:30 k + OFFSET_ccsdtq_lambda1_22_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda1_14_13_1.F,v 1.3 2005-12-16 22:42:22 k + ccsdtq_lambda1_8_13_3.F,v 1.3 2005-12-16 22:42:29 ko + ccsdtq_lambda2_23_1_3_2.F,v 1.3 2005-12-16 22:42:35 + OFFSET_ccsdtq_lambda2_23_7_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_11_5_1.F,v 1.3 2005-12-16 22:42:32 ko + ccsdtq_lambda1_20_6_3.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda3_26_2_1.F,v 1.3 2005-12-16 22:42:40 ko + OFFSET_ccsdtq_lambda1_8_15_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_14_12_1_1.F,v 1.3 2005-12-16 22:42:22 + ccsdtq_lambda1_18_1.F,v 1.3 2005-12-16 22:42:24 kowa + ccsdtq_lambda2_23_8.F,v 1.3 2005-12-16 22:42:35 kowa + ccsdtq_lambda3_8_3.F,v 1.3 2005-12-16 22:42:41 kowal + OFFSET_ccsdtq_lambda1_6_4_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda1_14_4_2.F,v 1.3 2005-12-16 22:42:22 ko + ccsdtq_lambda1_11_2.F,v 1.3 2005-12-16 22:42:21 kowa + ccsdtq_lambda1_14_1.F,v 1.3 2005-12-16 22:42:22 kowa + ccsdtq_lambda2_13_13_3.F,v 1.3 2005-12-16 22:42:33 k + OFFSET_ccsdtq_lambda1_19_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda1_5_3_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda1_14_4_5_1_3.F,v 1.3 2005-12-16 22:42:2 + ccsdtq_lambda1_20_16.F,v 1.3 2005-12-16 22:42:25 kow + ccsdtq_lambda3_6_4.F,v 1.3 2005-12-16 22:42:40 kowal + ccsdtq_lambda2_23_2_1.F,v 1.3 2005-12-16 22:42:35 ko + ccsdtq_lambda1_20_17_1.F,v 1.3 2005-12-16 22:42:25 k + ccsdtq_lambda2_16_1.F,v 1.3 2005-12-16 22:42:34 kowa + ccsdtq_lambda1_6_3.F,v 1.3 2005-12-16 22:42:29 kowal + OFFSET_ccsdtq_lambda1_6_3_1.F,v 1.3 2005-12-16 22:42 + OFFSET_ccsdtq_lambda2_29_1_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_8_2_3.F,v 1.3 2005-12-16 22:42:30 kow + ccsdtq_lambda2_11_5.F,v 1.3 2005-12-16 22:42:32 kowa + OFFSET_ccsdtq_lambda1_8_2_2_2_1.F,v 1.3 2005-12-16 2 + ccsdtq_lambda1_19_1.F,v 1.3 2005-12-16 22:42:24 kowa + ccsdtq_lambda1_3_3_1.F,v 1.3 2005-12-16 22:42:28 kow + OFFSET_ccsdtq_lambda1_18_1_4_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda2_10_2.F,v 1.3 2005-12-16 22:42:31 kowa + ccsdtq_lambda3_11_5.F,v 1.3 2005-12-16 22:42:38 kowa + ccsdtq_lambda2_20_3.F,v 1.3 2005-12-16 22:42:34 kowa + ccsdtq_lambda1_20_2_4_2.F,v 1.3 2005-12-16 22:42:26 + ccsdtq_lambda1_14_12_2.F,v 1.3 2005-12-16 22:42:22 k + ccsdtq_lambda1_8_7.F,v 1.3 2005-12-16 22:42:30 kowal + OFFSET_ccsdtq_lambda3_10_2_2_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda2_21_2.F,v 1.3 2005-12-16 22:42:35 kowa + ccsdtq_lambda1_6_4_2.F,v 1.3 2005-12-16 22:42:29 kow + ccsdtq_lambda1_14_9.F,v 1.3 2005-12-16 22:42:23 kowa + OFFSET_ccsdtq_lambda1_8_1.F,v 1.3 2005-12-16 22:42:1 + ccsdtq_lambda3_14_1.F,v 1.3 2005-12-16 22:42:39 kowa + ccsdtq_lambda1_6_4.F,v 1.3 2005-12-16 22:42:29 kowal + ccsdtq_lambda2_23_4.F,v 1.3 2005-12-16 22:42:35 kowa + ccsdtq_lambda1_23_3_1_1.F,v 1.3 2005-12-16 22:42:28 + ccsdtq_lambda2_13_2_5.F,v 1.3 2005-12-16 22:42:33 ko + ccsdtq_lambda1_6_1.F,v 1.3 2005-12-16 22:42:29 kowal + ccsdtq_lambda1_15_5.F,v 1.3 2005-12-16 22:42:23 kowa + OFFSET_ccsdtq_lambda3_15_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda2_11.F,v 1.3 2005-12-16 22:42:31 kowals + ccsdtq_lambda1_15_4.F,v 1.3 2005-12-16 22:42:23 kowa + ccsdtq_lambda2_6_2.F,v 1.3 2005-12-16 22:42:38 kowal + ccsdtq_lambda1_9.F,v 1.3 2005-12-16 22:42:30 kowalsk + OFFSET_ccsdtq_lambda1_16_4_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda2_23_8_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda1_11_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda2_13_8.F,v 1.3 2005-12-16 22:42:34 kowa + OFFSET_ccsdtq_lambda1_20_1_4_1.F,v 1.3 2005-12-16 22 + OFFSET_ccsdtq_lambda1_20_2_4_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda1_18_2_2.F,v 1.3 2005-12-16 22:42:24 ko + ccsdtq_lambda2_13_7_2.F,v 1.3 2005-12-16 22:42:34 ko + OFFSET_ccsdtq_lambda2_31_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda2_13_2_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_24_4.F,v 1.3 2005-12-16 22:42:36 kowa + OFFSET_ccsdtq_lambda3_5_2_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda1_5_2_4.F,v 1.3 2005-12-16 22:42:28 kow + OFFSET_ccsdtq_lambda2_13_9_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_10_4.F,v 1.3 2005-12-16 22:42:21 kowa + ccsdtq_lambda1_21_6_1.F,v 1.3 2005-12-16 22:42:27 ko + ccsdtq_lambda2_7_1.F,v 1.3 2005-12-16 22:42:38 kowal + OFFSET_ccsdtq_lambda3_18_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda1_12_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda1_14_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda2_13_2_2_1.F,v 1.3 2005-12-16 22:42:33 + ccsdtq_lambda3_25_1.F,v 1.3 2005-12-16 22:42:40 kowa + ccsdtq_lambda2_13_2_4.F,v 1.3 2005-12-16 22:42:33 ko + ccsdtq_lambda3_11_5_2.F,v 1.3 2005-12-16 22:42:38 ko + ccsdtq_lambda1_20_11_1.F,v 1.3 2005-12-16 22:42:24 k + ccsdtq_lambda2_8.F,v 1.3 2005-12-16 22:42:38 kowalsk + ccsdtq_lambda3_18_2.F,v 1.3 2005-12-16 22:42:39 kowa + ccsdtq_lambda2_13_14_3.F,v 1.3 2005-12-16 22:42:33 k + ccsdtq_lambda1_10_2.F,v 1.3 2005-12-16 22:42:21 kowa + ccsdtq_lambda1_20_16_2.F,v 1.3 2005-12-16 22:42:25 k + OFFSET_ccsdtq_lambda1_9_5_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda1_8_6_2.F,v 1.3 2005-12-16 22:42:30 kow + OFFSET_ccsdtq_lambda3_23_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda1_8_6_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda2_5_3.F,v 1.3 2005-12-16 22:42:37 kowal + ccsdtq_lambda3_19_4_1.F,v 1.3 2005-12-16 22:42:39 ko + OFFSET_ccsdtq_lambda1_8_2_3_1.F,v 1.3 2005-12-16 22: + OFFSET_ccsdtq_lambda2_24_2_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_8_9.F,v 1.3 2005-12-16 22:42:30 kowal + ccsdtq_lambda2_10_4.F,v 1.3 2005-12-16 22:42:31 kowa + ccsdtq_lambda2_26_2.F,v 1.3 2005-12-16 22:42:36 kowa + ccsdtq_lambda1_21_6.F,v 1.3 2005-12-16 22:42:27 kowa + ccsdtq_lambda1_20_8.F,v 1.3 2005-12-16 22:42:26 kowa + OFFSET_ccsdtq_lambda1_20_24_1.F,v 1.3 2005-12-16 22: + ccsdtq_lambda1_6_2_1.F,v 1.3 2005-12-16 22:42:29 kow + ccsdtq_lambda1_14_7.F,v 1.3 2005-12-16 22:42:23 kowa + OFFSET_ccsdtq_lambda1_23_1_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_20_1_5.F,v 1.3 2005-12-16 22:42:25 ko + ccsdtq_lambda2_16_3.F,v 1.3 2005-12-16 22:42:34 kowa + ccsdtq_lambda2_13_2_5_1.F,v 1.3 2005-12-16 22:42:33 + ccsdtq_lambda1_20_3_1.F,v 1.3 2005-12-16 22:42:26 ko + OFFSET_ccsdtq_lambda3_26_2_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda3_3_2.F,v 1.3 2005-12-16 22:42:40 kowal + ccsdtq_lambda2_24_2_1.F,v 1.3 2005-12-16 22:42:36 ko + ccsdtq_lambda1_6_7.F,v 1.3 2005-12-16 22:42:29 kowal + OFFSET_ccsdtq_lambda3_27_2_1_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda1_9_3.F,v 1.3 2005-12-16 22:42:30 kowal + ccsdtq_lambda2_23_2_4_2.F,v 1.3 2005-12-16 22:42:35 + ccsdtq_lambda1_5_7.F,v 1.3 2005-12-16 22:42:29 kowal + ccsdtq_lambda3_2_1.F,v 1.3 2005-12-16 22:42:40 kowal + ccsdtq_lambda1_21_4.F,v 1.3 2005-12-16 22:42:27 kowa + ccsdtq_lambda1_8_4_2_1.F,v 1.3 2005-12-16 22:42:30 k + ccsdtq_lambda2_31_2_1.F,v 1.3 2005-12-16 22:42:37 ko + ccsdtq_lambda1_12_4.F,v 1.3 2005-12-16 22:42:21 kowa + ccsdtq_lambda2_30_4_1.F,v 1.3 2005-12-16 22:42:37 ko + ccsdtq_lambda3_10_3_1.F,v 1.3 2005-12-16 22:42:38 ko + ccsdtq_lambda2_11_2_2.F,v 1.3 2005-12-16 22:42:31 ko + OFFSET_ccsdtq_lambda3_7_2_1.F,v 1.3 2005-12-16 22:42 + OFFSET_ccsdtq_lambda2_30_4_1_1.F,v 1.3 2005-12-16 22 + OFFSET_ccsdtq_lambda1_23_4_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_20_1_2.F,v 1.3 2005-12-16 22:42:25 ko + ccsdtq_lambda1_20_6.F,v 1.3 2005-12-16 22:42:26 kowa + OFFSET_ccsdtq_lambda2_11_4_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_20_11.F,v 1.3 2005-12-16 22:42:24 kow + OFFSET_ccsdtq_lambda1_14_12_2_1.F,v 1.3 2005-12-16 2 + ccsdtq_lambda1_15_6_1_2.F,v 1.3 2005-12-16 22:42:23 + ccsdtq_lambda1_18.F,v 1.3 2005-12-16 22:42:24 kowals + OFFSET_ccsdtq_lambda1_20_2_6_1_1.F,v 1.3 2005-12-16 + ccsdtq_lambda3_24.F,v 1.3 2005-12-16 22:42:40 kowals + ccsdtq_lambda2_30.F,v 1.3 2005-12-16 22:42:36 kowals + ccsdtq_lambda1_20_15_3_1.F,v 1.3 2005-12-16 22:42:25 + ccsdtq_lambda1_20_1_3.F,v 1.3 2005-12-16 22:42:25 ko + OFFSET_ccsdtq_lambda2_20_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda2_26_3_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda1_22_1_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_20_12_2.F,v 1.3 2005-12-16 22:42:24 k + ccsdtq_lambda2_10_8.F,v 1.3 2005-12-16 22:42:31 kowa + OFFSET_ccsdtq_lambda3_27_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda1_5_2_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda1_8_2_4.F,v 1.3 2005-12-16 22:42:30 kow + ccsdtq_lambda2_3_1.F,v 1.3 2005-12-16 22:42:37 kowal + ccsdtq_lambda1_23_4.F,v 1.3 2005-12-16 22:42:28 kowa + OFFSET_ccsdtq_lambda1_20_18_1.F,v 1.3 2005-12-16 22: + ccsdtq_lambda1_20_21_1_1.F,v 1.3 2005-12-16 22:42:25 + ccsdtq_lambda1_6_2_3.F,v 1.3 2005-12-16 22:42:29 kow + ccsdtq_lambda1_5_2_3.F,v 1.3 2005-12-16 22:42:28 kow + ccsdtq_lambda2_23_7_1.F,v 1.3 2005-12-16 22:42:35 ko + ccsdtq_lambda1_8_2_2_2.F,v 1.3 2005-12-16 22:42:30 k + ccsdtq_lambda2_13_10.F,v 1.3 2005-12-16 22:42:32 kow + ccsdtq_lambda1_9_2.F,v 1.3 2005-12-16 22:42:30 kowal + ccsdtq_lambda2_5_2_1.F,v 1.3 2005-12-16 22:42:37 kow + OFFSET_ccsdtq_lambda1_9_7_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda1_14_6.F,v 1.3 2005-12-16 22:42:23 kowa + ccsdtq_lambda3_10.F,v 1.3 2005-12-16 22:42:38 kowals + ccsdtq_lambda2_8_2.F,v 1.3 2005-12-16 22:42:38 kowal + OFFSET_ccsdtq_lambda2_13_5_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda3_6.F,v 1.3 2005-12-16 22:42:40 kowalsk + ccsdtq_lambda3_11_2_2_1.F,v 1.3 2005-12-16 22:42:38 + ccsdtq_lambda1_18_1_3.F,v 1.3 2005-12-16 22:42:24 ko + OFFSET_ccsdtq_lambda1_21_7_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_23_2.F,v 1.3 2005-12-16 22:42:28 kowa + ccsdtq_lambda1_13_3.F,v 1.3 2005-12-16 22:42:22 kowa + ccsdtq_lambda1_5_2.F,v 1.3 2005-12-16 22:42:28 kowal + OFFSET_ccsdtq_lambda1_21_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda2_15_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda3_11_6.F,v 1.3 2005-12-16 22:42:38 kowa + ccsdtq_lambda2_26_4_2.F,v 1.3 2005-12-16 22:42:36 ko + ccsdtq_lambda1_20_1_4_3.F,v 1.3 2005-12-16 22:42:25 + ccsdtq_lambda1_18_2.F,v 1.3 2005-12-16 22:42:24 kowa + ccsdtq_lambda2_10_5_1.F,v 1.3 2005-12-16 22:42:31 ko + ccsdtq_lambda1_23_4_1_1.F,v 1.3 2005-12-16 22:42:28 + ccsdtq_lambda2_24.F,v 1.3 2005-12-16 22:42:35 kowals + ccsdtq_lambda1_20_19_1.F,v 1.3 2005-12-16 22:42:25 k + OFFSET_ccsdtq_lambda2_24_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda2_13_9_2.F,v 1.3 2005-12-16 22:42:34 ko + ccsdtq_lambda2_13_7_1.F,v 1.3 2005-12-16 22:42:34 ko + ccsdtq_lambda2_13.F,v 1.3 2005-12-16 22:42:32 kowals + ccsdtq_lambda2_11_2_2_1.F,v 1.3 2005-12-16 22:42:31 + ccsdtq_lambda2_14_3.F,v 1.3 2005-12-16 22:42:34 kowa + ccsdtq_lambda3_10_2_2_1.F,v 1.3 2005-12-16 22:42:38 + OFFSET_ccsdtq_lambda3_24_1_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda2_30_4_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_14.F,v 1.3 2005-12-16 22:42:22 kowals + OFFSET_ccsdtq_lambda3_12_7_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda2_6_4_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda1_20_20_1.F,v 1.3 2005-12-16 22:42:25 k + ccsdtq_lambda2_10_5.F,v 1.3 2005-12-16 22:42:31 kowa + ccsdtq_lambda2_13_15.F,v 1.3 2005-12-16 22:42:33 kow + ccsdtq_lambda1_6_2_2.F,v 1.3 2005-12-16 22:42:29 kow + ccsdtq_lambda1_15_4_1.F,v 1.3 2005-12-16 22:42:23 ko + ccsdtq_lambda1_20.F,v 1.3 2005-12-16 22:42:24 kowals + OFFSET_ccsdtq_lambda3_10_2_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_6_2.F,v 1.3 2005-12-16 22:42:29 kowal + OFFSET_ccsdtq_lambda2_23_4_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_30_1_1.F,v 1.3 2005-12-16 22:42:36 ko + ccsdtq_lambda1_14_6_1.F,v 1.3 2005-12-16 22:42:23 ko + ccsdtq_lambda2_13_3.F,v 1.3 2005-12-16 22:42:33 kowa + ccsdtq_lambda1_2_1.F,v 1.3 2005-12-16 22:42:28 kowal + ccsdtq_lambda3_23.F,v 1.3 2005-12-16 22:42:39 kowals + ccsdtq_lambda3_11_3.F,v 1.3 2005-12-16 22:42:38 kowa + OFFSET_ccsdtq_lambda1_16_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda1_20_14_1.F,v 1.3 2005-12-16 22: + ccsdtq_lambda3_10_2_2.F,v 1.3 2005-12-16 22:42:38 ko + ccsdtq_lambda2_23_3.F,v 1.3 2005-12-16 22:42:35 kowa + ccsdtq_lambda2_13_13.F,v 1.3 2005-12-16 22:42:33 kow + ccsdtq_lambda1_20_2_2.F,v 1.3 2005-12-16 22:42:26 ko + OFFSET_ccsdtq_lambda1_21_2_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_15_5_2.F,v 1.3 2005-12-16 22:42:23 ko + ccsdtq_lambda2_30_3_1.F,v 1.3 2005-12-16 22:42:37 ko + ccsdtq_lambda2_7_3.F,v 1.3 2005-12-16 22:42:38 kowal + ccsdtq_lambda1_20_20.F,v 1.3 2005-12-16 22:42:25 kow + ccsdtq_lambda1_16_5_1.F,v 1.3 2005-12-16 22:42:23 ko + ccsdtq_lambda3_5_1.F,v 1.3 2005-12-16 22:42:40 kowal + ccsdtq_lambda1_8_9_2.F,v 1.3 2005-12-16 22:42:30 kow + ccsdtq_lambda1_9_6_2.F,v 1.3 2005-12-16 22:42:31 kow + ccsdtq_lambda1_20_4.F,v 1.3 2005-12-16 22:42:26 kowa + ccsdtq_lambda1_20_15.F,v 1.3 2005-12-16 22:42:24 kow + ccsdtq_lambda2_26_5.F,v 1.3 2005-12-16 22:42:36 kowa + ccsdtq_lambda2_13_5_1.F,v 1.3 2005-12-16 22:42:33 ko + OFFSET_ccsdtq_lambda2_23_1_3_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda2_13_4.F,v 1.3 2005-12-16 22:42:33 kowa + ccsdtq_lambda1_14_4.F,v 1.3 2005-12-16 22:42:22 kowa + OFFSET_ccsdtq_lambda2_10_3_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda1_20_15_1_1.F,v 1.3 2005-12-16 2 + ccsdtq_lambda1_8_12.F,v 1.3 2005-12-16 22:42:29 kowa + ccsdtq_lambda2_11_3_2.F,v 1.3 2005-12-16 22:42:31 ko + ccsdtq_lambda1_9_6.F,v 1.3 2005-12-16 22:42:31 kowal + ccsdtq_lambda3_6_2.F,v 1.3 2005-12-16 22:42:40 kowal + ccsdtq_lambda2_14_2.F,v 1.3 2005-12-16 22:42:34 kowa + ccsdtq_lambda2_1.F,v 1.3 2005-12-16 22:42:31 kowalsk + ccsdtq_lambda3_26_1_1.F,v 1.3 2005-12-16 22:42:40 ko + ccsdtq_lambda1_20_23.F,v 1.3 2005-12-16 22:42:25 kow + OFFSET_ccsdtq_lambda2_30_3_1_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda2_17_3.F,v 1.3 2005-12-16 22:42:34 kowa + OFFSET_ccsdtq_lambda1_14_4_5_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda2_30_2_1_2.F,v 1.3 2005-12-16 22:42:37 + ccsdtq_lambda1_8_10_1.F,v 1.3 2005-12-16 22:42:29 ko + ccsdtq_lambda1_20_12_3.F,v 1.3 2005-12-16 22:42:24 k + ccsdtq_lambda1_14_3.F,v 1.3 2005-12-16 22:42:22 kowa + ccsdtq_lambda2_19_2.F,v 1.3 2005-12-16 22:42:34 kowa + OFFSET_ccsdtq_lambda3_5_1.F,v 1.3 2005-12-16 22:42:2 + ccsdtq_lambda1_8_4.F,v 1.3 2005-12-16 22:42:30 kowal + ccsdtq_lambda1_21_5.F,v 1.3 2005-12-16 22:42:27 kowa + ccsdtq_lambda3_2_2.F,v 1.3 2005-12-16 22:42:40 kowal + OFFSET_ccsdtq_lambda2_11_3_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_8_10_2.F,v 1.3 2005-12-16 22:42:29 ko + ccsdtq_lambda2_7_2_1.F,v 1.3 2005-12-16 22:42:38 kow + ccsdtq_lambda1_18_3_1.F,v 1.3 2005-12-16 22:42:24 ko + ccsdtq_lambda1_20_21_1.F,v 1.3 2005-12-16 22:42:25 k + OFFSET_ccsdtq_lambda1_13_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda3_5_3.F,v 1.3 2005-12-16 22:42:40 kowal + ccsdtq_lambda2_26_3_3.F,v 1.3 2005-12-16 22:42:36 ko + OFFSET_ccsdtq_lambda3_26_1_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_14_12_1.F,v 1.3 2005-12-16 22:42:22 k + ccsdtq_lambda3_11_4_1.F,v 1.3 2005-12-16 22:42:38 ko + ccsdtq_lambda2_20_6_1.F,v 1.3 2005-12-16 22:42:35 ko + ccsdtq_lambda1_23_1.F,v 1.3 2005-12-16 22:42:28 kowa + OFFSET_ccsdtq_lambda2_12_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda1_5.F,v 1.3 2005-12-16 22:42:28 kowalsk + ccsdtq_lambda1_20_23_1_1.F,v 1.3 2005-12-16 22:42:26 + OFFSET_ccsdtq_lambda1_6_2_2_1.F,v 1.3 2005-12-16 22: + ccsdtq_lambda1_20_2_5_2.F,v 1.3 2005-12-16 22:42:26 + ccsdtq_lambda2_17.F,v 1.3 2005-12-16 22:42:34 kowals + OFFSET_ccsdtq_lambda1_14_4_5_1_1.F,v 1.3 2005-12-16 + ccsdtq_lambda1_6_5_1.F,v 1.3 2005-12-16 22:42:29 kow + ccsdtq_lambda1_16_5_2_1.F,v 1.3 2005-12-16 22:42:23 + ccsdtq_lambda3_27_2.F,v 1.3 2005-12-16 22:42:40 kowa + ccsdtq_lambda3_10_3.F,v 1.3 2005-12-16 22:42:38 kowa + ccsdtq_lambda1_20_15_1_3_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda1_9_7_1.F,v 1.3 2005-12-16 22:42:31 kow + ccsdtq_lambda2_11_6.F,v 1.3 2005-12-16 22:42:32 kowa + ccsdtq_lambda1_18_1_4_2.F,v 1.3 2005-12-16 22:42:24 + ccsdtq_lambda4.F,v 1.5 2008-10-03 13:33:11 jhammond + 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22:42:2 + OFFSET_ccsdtq_lambda1_20_4_2_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda3_7_2_1.F,v 1.3 2005-12-16 22:42:40 kow + ccsdtq_lambda3_7_1.F,v 1.3 2005-12-16 22:42:40 kowal + ccsdtq_lambda1_8_10.F,v 1.3 2005-12-16 22:42:29 kowa + ccsdtq_lambda1_9_5_4.F,v 1.3 2005-12-16 22:42:31 kow + ccsdtq_lambda2_23_8_1_1.F,v 1.3 2005-12-16 22:42:35 + OFFSET_ccsdtq_lambda3_27_1_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_20_2.F,v 1.3 2005-12-16 22:42:34 kowa + OFFSET_ccsdtq_lambda1_8_2_5_1.F,v 1.3 2005-12-16 22: + OFFSET_ccsdtq_lambda2_23_2_4_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda2_5_2_2.F,v 1.3 2005-12-16 22:42:37 kow + ccsdtq_lambda2_19.F,v 1.3 2005-12-16 22:42:34 kowals + ccsdtq_lambda1_20_18_1_1.F,v 1.3 2005-12-16 22:42:25 + ccsdtq_lambda3_22_1.F,v 1.3 2005-12-16 22:42:39 kowa + ccsdtq_lambda3_19_2.F,v 1.3 2005-12-16 22:42:39 kowa + OFFSET_ccsdtq_lambda2_23_8_1_1.F,v 1.3 2005-12-16 22 + OFFSET_ccsdtq_lambda1_23_3_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_14_6_2.F,v 1.3 2005-12-16 22:42:23 ko + 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ccsdtq_lambda2_11_7.F,v 1.3 2005-12-16 22:42:32 kowa + OFFSET_ccsdtq_lambda1_20_15_3_1.F,v 1.3 2005-12-16 2 + ccsdtq_lambda1_14_2.F,v 1.3 2005-12-16 22:42:22 kowa + ccsdtq_lambda2_22.F,v 1.3 2005-12-16 22:42:35 kowals + ccsdtq_lambda2_13_4_2.F,v 1.3 2005-12-16 22:42:33 ko + ccsdtq_lambda2_7_2_2.F,v 1.3 2005-12-16 22:42:38 kow + ccsdtq_lambda2_26_3_1.F,v 1.3 2005-12-16 22:42:36 ko + OFFSET_ccsdtq_lambda2_7_2_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda1_21_2_1.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda1_20_22_1_1.F,v 1.3 2005-12-16 22:42:25 + ccsdtq_lambda1_8_3.F,v 1.3 2005-12-16 22:42:30 kowal + ccsdtq_lambda2_10_3.F,v 1.3 2005-12-16 22:42:31 kowa + ccsdtq_lambda1_8_3_1.F,v 1.3 2005-12-16 22:42:30 kow + ccsdtq_lambda2_20_4.F,v 1.3 2005-12-16 22:42:34 kowa + ccsdtq_lambda2_29.F,v 1.3 2005-12-16 22:42:36 kowals + ccsdtq_lambda1_20_11_2.F,v 1.3 2005-12-16 22:42:24 k + ccsdtq_lambda1_8_2_2_2_2.F,v 1.3 2005-12-16 22:42:30 + ccsdtq_lambda3_10_5.F,v 1.3 2005-12-16 22:42:38 kowa + ccsdtq_lambda2_11_4_2.F,v 1.3 2005-12-16 22:42:32 ko + ccsdtq_lambda2_12_6.F,v 1.3 2005-12-16 22:42:32 kowa + OFFSET_ccsdtq_lambda1_20_23_1_1.F,v 1.3 2005-12-16 2 + ccsdtq_lambda1_5_1.F,v 1.3 2005-12-16 22:42:28 kowal + OFFSET_ccsdtq_lambda2_11_2_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_24_3_2.F,v 1.3 2005-12-16 22:42:36 ko + ccsdtq_lambda2_16.F,v 1.3 2005-12-16 22:42:34 kowals + ccsdtq_lambda2_12_3_1.F,v 1.3 2005-12-16 22:42:32 ko + ccsdtq_lambda2_13_6_2.F,v 1.3 2005-12-16 22:42:34 ko + ccsdtq_lambda2_24_2_2.F,v 1.3 2005-12-16 22:42:36 ko + ccsdtq_lambda3_2.F,v 1.3 2005-12-16 22:42:39 kowalsk + ccsdtq_lambda2_23_2_2.F,v 1.3 2005-12-16 22:42:35 ko + ccsdtq_lambda1_13_2.F,v 1.3 2005-12-16 22:42:22 kowa + ccsdtq_lambda3_11_1.F,v 1.3 2005-12-16 22:42:38 kowa + ccsdtq_lambda1_21_1_4.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda1_14_5.F,v 1.3 2005-12-16 22:42:23 kowa + ccsdtq_lambda1_20_1_4.F,v 1.3 2005-12-16 22:42:25 ko + ccsdtq_lambda1_10.F,v 1.3 2005-12-16 22:42:21 kowals + ccsdtq_lambda1_13.F,v 1.3 2005-12-16 22:42:21 kowals + ccsdtq_lambda1_14_7_1.F,v 1.3 2005-12-16 22:42:23 ko + ccsdtq_lambda2_13_6.F,v 1.3 2005-12-16 22:42:33 kowa + ccsdtq_lambda1_20_15_1_3.F,v 1.3 2005-12-16 22:42:24 + OFFSET_ccsdtq_lambda1_7_1.F,v 1.3 2005-12-16 22:42:1 + OFFSET_ccsdtq_lambda1_20_24_1_1.F,v 1.3 2005-12-16 2 + ccsdtq_lambda3_12_5.F,v 1.3 2005-12-16 22:42:39 kowa + ccsdtq_lambda2_23_1_1.F,v 1.3 2005-12-16 22:42:35 ko + ccsdtq_lambda1_20_1_2_1.F,v 1.3 2005-12-16 22:42:25 + ccsdtq_lambda1_21_2_2.F,v 1.3 2005-12-16 22:42:26 ko + OFFSET_ccsdtq_lambda3_11_3_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_17_1.F,v 1.3 2005-12-16 22:42:34 kowa + OFFSET_ccsdtq_lambda1_23_4_1_1_1.F,v 1.3 2005-12-16 + ccsdtq_lambda3_20_1.F,v 1.3 2005-12-16 22:42:39 kowa + ccsdtq_lambda1_20_3_2.F,v 1.3 2005-12-16 22:42:26 ko + OFFSET_ccsdtq_lambda3_17_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda1_8_9_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda1_20_8_2.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda1_20_21.F,v 1.3 2005-12-16 22:42:25 kow + ccsdtq_lambda1_14_7_2.F,v 1.3 2005-12-16 22:42:23 ko + OFFSET_ccsdtq_lambda1_22_2_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_21_6_1_4_1.F,v 1.3 2005-12-16 22:42:2 + ccsdtq_lambda2_13_14_1.F,v 1.3 2005-12-16 22:42:33 k + ccsdtq_lambda3.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_lambda2_13_2_2.F,v 1.3 2005-12-16 22:42:33 ko + ccsdtq_lambda1_20_15_1_3_2.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda2_30_2_1_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda1_8.F,v 1.3 2005-12-16 22:42:29 kowalsk + ccsdtq_lambda3_25.F,v 1.3 2005-12-16 22:42:40 kowals + OFFSET_ccsdtq_lambda1_2_2_1.F,v 1.3 2005-12-16 22:42 + ccsdtq_lambda1_22_2_1_1.F,v 1.3 2005-12-16 22:42:28 + ccsdtq_lambda2_13_13_2.F,v 1.3 2005-12-16 22:42:33 k + ccsdtq_lambda3_8_2.F,v 1.3 2005-12-16 22:42:40 kowal + ccsdtq_lambda3_17_1.F,v 1.3 2005-12-16 22:42:39 kowa + ccsdtq_lambda3_14_2.F,v 1.3 2005-12-16 22:42:39 kowa + ccsdtq_lambda2_10.F,v 1.3 2005-12-16 22:42:31 kowals + ccsdtq_lambda3_11.F,v 1.3 2005-12-16 22:42:38 kowals + OFFSET_ccsdtq_lambda1_3_1.F,v 1.3 2005-12-16 22:42:1 + ccsdtq_lambda2_11_5_2.F,v 1.3 2005-12-16 22:42:32 ko + ccsdtq_lambda1_21_3_1.F,v 1.3 2005-12-16 22:42:26 ko + OFFSET_ccsdtq_lambda2_25_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda1_14_8.F,v 1.3 2005-12-16 22:42:23 kowa + ccsdtq_lambda2_10_2_2.F,v 1.3 2005-12-16 22:42:31 ko + ccsdtq_lambda1_5_4.F,v 1.3 2005-12-16 22:42:28 kowal + ccsdtq_lambda1_20_2_6_1.F,v 1.3 2005-12-16 22:42:26 + OFFSET_ccsdtq_lambda2_13_6_2_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda1_14_13_1_1_2.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda3_11_4.F,v 1.3 2005-12-16 22:42:38 kowa + OFFSET_ccsdtq_lambda1_20_1_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_22_1_1.F,v 1.3 2005-12-16 22:42:27 ko + OFFSET_ccsdtq_lambda2_13_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda2_12.F,v 1.3 2005-12-16 22:42:32 kowals + ccsdtq_lambda2_15_2.F,v 1.3 2005-12-16 22:42:34 kowa + ccsdtq_lambda1_20_13.F,v 1.3 2005-12-16 22:42:24 kow + OFFSET_ccsdtq_lambda3_25_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda1_3_1.F,v 1.3 2005-12-16 22:42:28 kowal + ccsdtq_lambda2_20_5_1.F,v 1.3 2005-12-16 22:42:35 ko + OFFSET_ccsdtq_lambda3_27_2_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda3_16_1.F,v 1.3 2005-12-16 22:42:39 kowa + OFFSET_ccsdtq_lambda1_16_5_2_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda3_3_1.F,v 1.3 2005-12-16 22:42:40 kowal + OFFSET_ccsdtq_lambda1_15_4_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_16_2.F,v 1.3 2005-12-16 22:42:23 kowa + ccsdtq_lambda1_23_3_1.F,v 1.3 2005-12-16 22:42:28 ko + ccsdtq_lambda1_21_8_1.F,v 1.3 2005-12-16 22:42:27 ko + OFFSET_ccsdtq_lambda1_8_5_2_1.F,v 1.3 2005-12-16 22: + ccsdtq_lambda1_18_3_2.F,v 1.3 2005-12-16 22:42:24 ko + ccsdtq_lambda1_16.F,v 1.3 2005-12-16 22:42:23 kowals + ccsdtq_lambda1_16_5_2.F,v 1.3 2005-12-16 22:42:23 ko + OFFSET_ccsdtq_lambda2_10_2_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda1_14_8_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda3_12_6.F,v 1.3 2005-12-16 22:42:39 kowa + ccsdtq_lambda1_20_4_1.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda3_3.F,v 1.3 2005-12-16 22:42:40 kowalsk + OFFSET_ccsdtq_lambda1_20_21_1_1.F,v 1.3 2005-12-16 2 + ccsdtq_lambda1_20_8_1.F,v 1.3 2005-12-16 22:42:26 ko + OFFSET_ccsdtq_lambda3_19_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda1_21_8_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_31_2.F,v 1.3 2005-12-16 22:42:37 kowa + ccsdtq_lambda1_9_6_2_1.F,v 1.3 2005-12-16 22:42:31 k + ccsdtq_lambda2_30_3_1_1.F,v 1.3 2005-12-16 22:42:37 + ccsdtq_lambda2_25_1.F,v 1.3 2005-12-16 22:42:36 kowa + ccsdtq_lambda1_17_1.F,v 1.3 2005-12-16 22:42:24 kowa + ccsdtq_lambda2_11_2_3.F,v 1.3 2005-12-16 22:42:31 ko + OFFSET_ccsdtq_lambda2_12_6_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_14_4_3.F,v 1.3 2005-12-16 22:42:22 ko + ccsdtq_lambda2_10_7.F,v 1.3 2005-12-16 22:42:31 kowa + ccsdtq_lambda1_14_12_2_1.F,v 1.3 2005-12-16 22:42:22 + OFFSET_ccsdtq_lambda1_8_4_2_1.F,v 1.3 2005-12-16 22: + ccsdtq_lambda3_12.F,v 1.3 2005-12-16 22:42:39 kowals + ccsdtq_lambda1_5_2_2_1.F,v 1.3 2005-12-16 22:42:28 k + OFFSET_ccsdtq_lambda1_8_13_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda3_8_4_1.F,v 1.3 2005-12-16 22:42:41 kow + ccsdtq_lambda2_10_2_1.F,v 1.3 2005-12-16 22:42:31 ko + ccsdtq_lambda1_20_17.F,v 1.3 2005-12-16 22:42:25 kow + OFFSET_ccsdtq_lambda1_20_1_4_3_1.F,v 1.3 2005-12-16 + ccsdtq_lambda2_22_1.F,v 1.3 2005-12-16 22:42:35 kowa + ccsdtq_lambda2_13_2_3_2.F,v 1.3 2005-12-16 22:42:33 + OFFSET_ccsdtq_lambda2_8_1.F,v 1.3 2005-12-16 22:42:2 + ccsdtq_lambda1_23.F,v 1.3 2005-12-16 22:42:28 kowals + ccsdtq_lambda2_30_2_1.F,v 1.3 2005-12-16 22:42:37 ko + ccsdtq_lambda1_21_3.F,v 1.3 2005-12-16 22:42:26 kowa + ccsdtq_lambda3_10_5_1.F,v 1.3 2005-12-16 22:42:38 ko + ccsdtq_lambda3_12_3_2.F,v 1.3 2005-12-16 22:42:39 ko + ccsdtq_lambda2_24_1.F,v 1.3 2005-12-16 22:42:35 kowa + ccsdtq_lambda2_13_4_2_1.F,v 1.3 2005-12-16 22:42:33 + ccsdtq_lambda3_27.F,v 1.3 2005-12-16 22:42:40 kowals + OFFSET_ccsdtq_lambda1_18_6_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_15_3.F,v 1.3 2005-12-16 22:42:34 kowa + OFFSET_ccsdtq_lambda1_9_1.F,v 1.3 2005-12-16 22:42:1 + ccsdtq_lambda1_20_6_2.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda2_20_6_1_3.F,v 1.3 2005-12-16 22:42:35 + ccsdtq_lambda1_18_2_1.F,v 1.3 2005-12-16 22:42:24 ko + ccsdtq_lambda3_18_1.F,v 1.3 2005-12-16 22:42:39 kowa + ccsdtq_lambda2_15_1.F,v 1.3 2005-12-16 22:42:34 kowa + ccsdtq_lambda1_20_2_6.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda3_1.F,v 1.3 2005-12-16 22:42:38 kowalsk + ccsdtq_lambda2_23_1.F,v 1.3 2005-12-16 22:42:35 kowa + ccsdtq_lambda3_25_1_1.F,v 1.3 2005-12-16 22:42:40 ko + ccsdtq_lambda2_23.F,v 1.3 2005-12-16 22:42:35 kowals + ccsdtq_lambda2_13_3_1.F,v 1.3 2005-12-16 22:42:33 ko + OFFSET_ccsdtq_lambda3_8_1.F,v 1.3 2005-12-16 22:42:2 + ccsdtq_lambda2_13_14_2.F,v 1.3 2005-12-16 22:42:33 k + ccsdtq_lambda1_23_3_1_2.F,v 1.3 2005-12-16 22:42:28 + OFFSET_ccsdtq_lambda2_17_1.F,v 1.3 2005-12-16 22:42: + ccsdtq_lambda2_20_1.F,v 1.3 2005-12-16 22:42:34 kowa + OFFSET_ccsdtq_lambda1_5_1.F,v 1.3 2005-12-16 22:42:1 + ccsdtq_lambda2_13_2_1.F,v 1.3 2005-12-16 22:42:33 ko + ccsdtq_lambda2_10_6.F,v 1.3 2005-12-16 22:42:31 kowa + ccsdtq_lambda2_29_2_1_2.F,v 1.3 2005-12-16 22:42:36 + OFFSET_ccsdtq_lambda2_13_4_2_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda1_8_7_2.F,v 1.3 2005-12-16 22:42:30 kow + ccsdtq_lambda2_13_12.F,v 1.3 2005-12-16 22:42:33 kow + ccsdtq_lambda1_20_4_2_1.F,v 1.3 2005-12-16 22:42:26 + OFFSET_ccsdtq_lambda1_23_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda1_14_13_1_1.F,v 1.3 2005-12-16 2 + ccsdtq_lambda1_20_2_3.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda1.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_lambda1_18_6_1.F,v 1.3 2005-12-16 22:42:24 ko + ccsdtq_lambda2_13_6_2_2.F,v 1.3 2005-12-16 22:42:34 + ccsdtq_lambda2_13_2_2_2.F,v 1.3 2005-12-16 22:42:33 + ccsdtq_lambda2_28_1.F,v 1.3 2005-12-16 22:42:36 kowa + ccsdtq_lambda2_13_11.F,v 1.3 2005-12-16 22:42:33 kow + ccsdtq_lambda1_20_9_2.F,v 1.3 2005-12-16 22:42:26 ko + ccsdtq_lambda2_8_1.F,v 1.3 2005-12-16 22:42:38 kowal + ccsdtq_lambda3_9.F,v 1.3 2005-12-16 22:42:41 kowalsk + ccsdtq_lambda2_20_6_1_2.F,v 1.3 2005-12-16 22:42:35 + ccsdtq_lambda2.F,v 1.5 2008-10-03 13:33:12 jhammond + ccsdtq_lambda3_11_3_1.F,v 1.3 2005-12-16 22:42:38 ko + ccsdtq_lambda1_11_4.F,v 1.3 2005-12-16 22:42:21 kowa + ccsdtq_lambda1_18_7.F,v 1.3 2005-12-16 22:42:24 kowa + ccsdtq_lambda1_23_4_1_1_1.F,v 1.3 2005-12-16 22:42:2 + ccsdtq_lambda1_20_5_2.F,v 1.3 2005-12-16 22:42:26 ko + OFFSET_ccsdtq_lambda1_20_5_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_9_8_1.F,v 1.3 2005-12-16 22:42:31 kow + ccsdtq_lambda1_5_5_2.F,v 1.3 2005-12-16 22:42:29 kow + ccsdtq_lambda1_9_1.F,v 1.3 2005-12-16 22:42:30 kowal + ccsdtq_lambda1_18_6.F,v 1.3 2005-12-16 22:42:24 kowa + ccsdtq_lambda1_14_5_1.F,v 1.3 2005-12-16 22:42:23 ko + ccsdtq_lambda1_8_5_2_1.F,v 1.3 2005-12-16 22:42:30 k + ccsdtq_lambda1_20_1_4_3_2.F,v 1.3 2005-12-16 22:42:2 + ccsdtq_lambda1_8_6_2_2.F,v 1.3 2005-12-16 22:42:30 k + ccsdtq_lambda1_16_3.F,v 1.3 2005-12-16 22:42:23 kowa + OFFSET_ccsdtq_lambda1_21_8_1_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda1_14_13_1_1.F,v 1.3 2005-12-16 22:42:22 + ccsdtq_lambda1_20_18.F,v 1.3 2005-12-16 22:42:25 kow + OFFSET_ccsdtq_lambda1_16_5_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda1_14_13_1_1_1.F,v 1.3 2005-12-16 + ccsdtq_lambda2_7_2.F,v 1.3 2005-12-16 22:42:38 kowal + ccsdtq_lambda1_23_1_1_2.F,v 1.3 2005-12-16 22:42:28 + OFFSET_ccsdtq_lambda2_3_1.F,v 1.3 2005-12-16 22:42:2 + ccsdtq_lambda1_11_3.F,v 1.3 2005-12-16 22:42:21 kowa + ccsdtq_lambda3_10_1.F,v 1.3 2005-12-16 22:42:38 kowa + ccsdtq_lambda3_10_3_2.F,v 1.3 2005-12-16 22:42:38 ko + ccsdtq_lambda1_16_4.F,v 1.3 2005-12-16 22:42:23 kowa + ccsdtq_lambda1_7.F,v 1.3 2005-12-16 22:42:29 kowalsk + ccsdtq_lambda1_20_24_1.F,v 1.3 2005-12-16 22:42:26 k + OFFSET_ccsdtq_lambda1_16_6_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_18_1_1.F,v 1.3 2005-12-16 22:42:24 ko + OFFSET_ccsdtq_lambda2_29_2_1_1.F,v 1.3 2005-12-16 22 + ccsdtq_lambda2_3.F,v 1.3 2005-12-16 22:42:36 kowalsk + ccsdtq_lambda1_20_12.F,v 1.3 2005-12-16 22:42:24 kow + ccsdtq_lambda1_20_1_2_2.F,v 1.3 2005-12-16 22:42:25 + ccsdtq_lambda1_14_9_1.F,v 1.3 2005-12-16 22:42:23 ko + ccsdtq_lambda3_15_2.F,v 1.3 2005-12-16 22:42:39 kowa + ccsdtq_lambda3_22.F,v 1.3 2005-12-16 22:42:39 kowals + ccsdtq_lambda3_8_1.F,v 1.3 2005-12-16 22:42:40 kowal + ccsdtq_lambda2_13_2_3_1.F,v 1.3 2005-12-16 22:42:33 + OFFSET_ccsdtq_lambda2_30_2_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_20_9_1.F,v 1.3 2005-12-16 22:42:26 ko + OFFSET_ccsdtq_lambda2_24_1_1.F,v 1.3 2005-12-16 22:4 + OFFSET_ccsdtq_lambda2_18_1.F,v 1.3 2005-12-16 22:42: + OFFSET_ccsdtq_lambda1_9_6_2_1.F,v 1.3 2005-12-16 22: + OFFSET_ccsdtq_lambda1_14_12_1_1.F,v 1.3 2005-12-16 2 + ccsdtq_lambda2_4.F,v 1.3 2005-12-16 22:42:37 kowalsk + ccsdtq_lambda2_10_3_2.F,v 1.3 2005-12-16 22:42:31 ko + OFFSET_ccsdtq_lambda1_18_3_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_8_4_1.F,v 1.3 2005-12-16 22:42:30 kow + OFFSET_ccsdtq_lambda1_20_16_2_1_1.F,v 1.3 2005-12-16 + ccsdtq_lambda2_20_4_1.F,v 1.3 2005-12-16 22:42:34 ko + ccsdtq_lambda1_21_6_1_3.F,v 1.3 2005-12-16 22:42:27 + ccsdtq_lambda1_20_18_1.F,v 1.3 2005-12-16 22:42:25 k + ccsdtq_lambda1_8_8.F,v 1.3 2005-12-16 22:42:30 kowal + ccsdtq_lambda1_21_6_1_4.F,v 1.3 2005-12-16 22:42:27 + OFFSET_ccsdtq_lambda1_21_1_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_30_3_1_2.F,v 1.3 2005-12-16 22:42:37 + ccsdtq_lambda2_23_2_3.F,v 1.3 2005-12-16 22:42:35 ko + ccsdtq_lambda2_12_7_1.F,v 1.3 2005-12-16 22:42:32 ko + ccsdtq_lambda1_23_2_1.F,v 1.3 2005-12-16 22:42:28 ko + ccsdtq_lambda3_27_2_1.F,v 1.3 2005-12-16 22:42:40 ko + OFFSET_ccsdtq_lambda1_20_18_1_1.F,v 1.3 2005-12-16 2 + OFFSET_ccsdtq_lambda1_8_10_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_26_4.F,v 1.3 2005-12-16 22:42:36 kowa + ccsdtq_lambda2_23_5_1.F,v 1.3 2005-12-16 22:42:35 ko + OFFSET_ccsdtq_lambda1_23_2_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda3_10_6.F,v 1.3 2005-12-16 22:42:38 kowa + ccsdtq_lambda2_20.F,v 1.3 2005-12-16 22:42:34 kowals + ccsdtq_lambda1_2.F,v 1.3 2005-12-16 22:42:24 kowalsk + ccsdtq_lambda1_22_1.F,v 1.3 2005-12-16 22:42:27 kowa + ccsdtq_lambda1_20_15_2.F,v 1.3 2005-12-16 22:42:25 k + ccsdtq_lambda1_18_7_1_1.F,v 1.3 2005-12-16 22:42:24 + ccsdtq_lambda1_12_3.F,v 1.3 2005-12-16 22:42:21 kowa + ccsdtq_lambda1_16_1.F,v 1.3 2005-12-16 22:42:23 kowa + ccsdtq_lambda1_2_2.F,v 1.3 2005-12-16 22:42:28 kowal + ccsdtq_lambda1_2_2_2.F,v 1.3 2005-12-16 22:42:28 kow + OFFSET_ccsdtq_lambda3_19_4_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda1_20_13_1.F,v 1.3 2005-12-16 22:42:24 k + OFFSET_ccsdtq_lambda2_7_1.F,v 1.3 2005-12-16 22:42:2 + OFFSET_ccsdtq_lambda1_20_20_1.F,v 1.3 2005-12-16 22: + ccsdtq_lambda1_21_1_3.F,v 1.3 2005-12-16 22:42:26 ko + OFFSET_ccsdtq_lambda1_20_1_5_1.F,v 1.3 2005-12-16 22 + OFFSET_ccsdtq_lambda1_20_9_1.F,v 1.3 2005-12-16 22:4 + ccsdtq_lambda2_26_4_2_2.F,v 1.3 2005-12-16 22:42:36 + OFFSET_ccsdtq_lambda1_20_4_1.F,v 1.3 2005-12-16 22:4 + 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OFFSET_ccsdt_lambda2_26_2_1.F,v 1.3 2005-12-16 22:34 + ccsdt_lambda1_8_7_2.F,v 1.3 2005-12-16 22:34:50 kowa + ccsdt_lambda1_18_4.F,v 1.3 2005-12-16 22:34:48 kowal + ccsdt_lambda2_10.F,v 1.3 2005-12-16 22:34:52 kowalsk + ccsdt_lambda2_10_3_3.F,v 1.3 2005-12-16 22:34:52 kow + ccsdt_lambda1_18_1_4.F,v 1.3 2005-12-16 22:34:48 kow + OFFSET_ccsdt_lambda1_5_2_2_1.F,v 1.3 2005-12-16 22:3 + ccsdt_lambda2_1.F,v 1.3 2005-12-16 22:34:52 kowalski + ccsdt_lambda1_21_2.F,v 1.3 2005-12-16 22:34:48 kowal + ccsdt_lambda2_10_5.F,v 1.3 2005-12-16 22:34:52 kowal + ccsdt_lambda1_6_5.F,v 1.3 2005-12-16 22:34:49 kowals + OFFSET_ccsdt_lambda2_10_5_1.F,v 1.3 2005-12-16 22:34 + OFFSET_ccsdt_lambda2_26_1.F,v 1.3 2005-12-16 22:34:4 + OFFSET_ccsdt_lambda1_21_1.F,v 1.3 2005-12-16 22:34:4 + OFFSET_ccsdt_lambda2_18_1.F,v 1.3 2005-12-16 22:34:4 + OFFSET_ccsdt_lambda1_8_2_2_1.F,v 1.3 2005-12-16 22:3 + ccsdt_lambda1_9_5_2_2.F,v 1.3 2005-12-16 22:34:51 ko + ccsdt_lambda2_10_7.F,v 1.3 2005-12-16 22:34:52 kowal + ccsdt_lambda1_6_2.F,v 1.3 2005-12-16 22:34:49 kowals + ccsdt_lambda1_6_4_1.F,v 1.3 2005-12-16 22:34:49 kowa + OFFSET_ccsdt_lambda1_5_5_1.F,v 1.3 2005-12-16 22:34: + ccsdt_lambda2_23_2.F,v 1.3 2005-12-16 22:34:53 kowal + ccsdt_lambda2_12_7_1.F,v 1.3 2005-12-16 22:34:53 kow + ccsdt_lambda1_8_13_3.F,v 1.3 2005-12-16 22:34:50 kow + ccsdt_lambda1_8_6_3.F,v 1.3 2005-12-16 22:34:50 kowa + ccsdt_lambda1_11_3.F,v 1.3 2005-12-16 22:34:47 kowal + ccsdt_lambda1_7.F,v 1.3 2005-12-16 22:34:49 kowalski + ccsdt_lambda1_15.F,v 1.3 2005-12-16 22:34:47 kowalsk + ccsdt_lambda1_8_10_2.F,v 1.3 2005-12-16 22:34:49 kow + ccsdt_lambda1_14_9.F,v 1.3 2005-12-16 22:34:47 kowal + OFFSET_ccsdt_lambda1_15_3_1.F,v 1.3 2005-12-16 22:34 + ccsdt_lambda1_9_4.F,v 1.3 2005-12-16 22:34:51 kowals + ccsdt_lambda1_18_1_4_1.F,v 1.3 2005-12-16 22:34:48 k + ccsdt_lambda1_6_1.F,v 1.3 2005-12-16 22:34:49 kowals + ccsdt_lambda1_8_7_1.F,v 1.3 2005-12-16 22:34:50 kowa + ccsdt_lambda1_8_5.F,v 1.3 2005-12-16 22:34:50 kowals + ccsdt_lambda1_6_3_1.F,v 1.3 2005-12-16 22:34:49 kowa + ccsdt_lambda2_14.F,v 1.3 2005-12-16 22:34:53 kowalsk + ccsdt_lambda2_10_2_1.F,v 1.3 2005-12-16 22:34:52 kow + OFFSET_ccsdt_lambda2_20_1.F,v 1.3 2005-12-16 22:34:4 + ccsdt_lambda2_18_2.F,v 1.3 2005-12-16 22:34:53 kowal + ccsdt_lambda2_7_3.F,v 1.3 2005-12-16 22:34:54 kowals + ccsdt_lambda2_7_1.F,v 1.3 2005-12-16 22:34:54 kowals + ccsdt_lambda1_9_5_2.F,v 1.3 2005-12-16 22:34:51 kowa + ccsdt_lambda2_8_3.F,v 1.3 2005-12-16 22:34:54 kowals + ccsdt_lambda1_3_3_1.F,v 1.3 2005-12-16 22:34:49 kowa + ccsdt_lambda2_11_2_2_1.F,v 1.3 2005-12-16 22:34:52 k + ccsdt_lambda1_5_3_1.F,v 1.3 2005-12-16 22:34:49 kowa + ccsdt_lambda2_11_2_2.F,v 1.3 2005-12-16 22:34:52 kow + ccsdt_lambda1_9_5_2_1.F,v 1.3 2005-12-16 22:34:51 ko + ccsdt_lambda1_19.F,v 1.3 2005-12-16 22:34:48 kowalsk + ccsdt_lambda1_14_3_3.F,v 1.3 2005-12-16 22:34:47 kow + ccsdt_lambda1_17_1.F,v 1.3 2005-12-16 22:34:48 kowal + ccsdt_lambda1_10_1.F,v 1.3 2005-12-16 22:34:46 kowal + ccsdt_lambda1_9_4_2.F,v 1.3 2005-12-16 22:34:51 kowa + ccsdt_lambda2_3_2.F,v 1.3 2005-12-16 22:34:54 kowals + OFFSET_ccsdt_lambda1_3_3_1.F,v 1.3 2005-12-16 22:34: + ccsdt_lambda1_15_4.F,v 1.3 2005-12-16 22:34:47 kowal + OFFSET_ccsdt_lambda1_16_1.F,v 1.3 2005-12-16 22:34:4 + ccsdt_lambda2_3_1.F,v 1.3 2005-12-16 22:34:54 kowals + ccsdt_lambda1_21_2_1_1.F,v 1.3 2005-12-16 22:34:48 k + ccsdt_lambda1_8_3_2.F,v 1.3 2005-12-16 22:34:50 kowa + ccsdt_lambda1_8_6_1.F,v 1.3 2005-12-16 22:34:50 kowa + ccsdt_lambda1_8_12_3.F,v 1.3 2005-12-16 22:34:50 kow + ccsdt_lambda1_8_2_5_1.F,v 1.3 2005-12-16 22:34:50 ko + ccsdt_lambda2_13_3.F,v 1.3 2005-12-16 22:34:53 kowal + ccsdt_lambda2_15.F,v 1.3 2005-12-16 22:34:53 kowalsk + ccsdt_lambda1_18_5_1.F,v 1.3 2005-12-16 22:34:48 kow + ccsdt_lambda1_8_10_1.F,v 1.3 2005-12-16 22:34:49 kow + ccsdt_lambda1_14_8.F,v 1.3 2005-12-16 22:34:47 kowal + ccsdt_lambda1_5_2_3.F,v 1.3 2005-12-16 22:34:49 kowa + ccsdt_lambda1_3_3.F,v 1.3 2005-12-16 22:34:49 kowals + ccsdt_lambda2_11_5_1.F,v 1.3 2005-12-16 22:34:52 kow + ccsdt_lambda1_8_4_2_1.F,v 1.3 2005-12-16 22:34:50 ko + ccsdt_lambda1_5_6_1.F,v 1.3 2005-12-16 22:34:49 kowa + ccsdt_lambda1_8_2_2.F,v 1.3 2005-12-16 22:34:50 kowa + OFFSET_ccsdt_lambda1_18_6_1_1.F,v 1.3 2005-12-16 22: + ccsdt_lambda2_6_1.F,v 1.3 2005-12-16 22:34:54 kowals + OFFSET_ccsdt_lambda1_8_9_1.F,v 1.3 2005-12-16 22:34: + OFFSET_ccsdt_lambda1_8_6_2_1.F,v 1.3 2005-12-16 22:3 + OFFSET_ccsdt_lambda1_6_2_2_1.F,v 1.3 2005-12-16 22:3 + ccsdt_lambda1_6_2_2_2.F,v 1.3 2005-12-16 22:34:49 ko + ccsdt_lambda1_14_3_3_1.F,v 1.3 2005-12-16 22:34:47 k + ccsdt_lambda1_12_2.F,v 1.3 2005-12-16 22:34:47 kowal + OFFSET_ccsdt_lambda1_5_2_1.F,v 1.3 2005-12-16 22:34: + ccsdt_lambda1_3_1.F,v 1.3 2005-12-16 22:34:48 kowals + ccsdt_lambda1_14_5.F,v 1.3 2005-12-16 22:34:47 kowal + ccsdt_lambda2_10_6.F,v 1.3 2005-12-16 22:34:52 kowal + ccsdt_lambda1_7_2.F,v 1.3 2005-12-16 22:34:49 kowals + ccsdt_lambda2_10_2_2_1.F,v 1.3 2005-12-16 22:34:52 k + ccsdt_lambda2_19.F,v 1.3 2005-12-16 22:34:53 kowalsk + OFFSET_ccsdt_lambda2_2_1.F,v 1.3 2005-12-16 22:34:46 + ccsdt_lambda1_18_3.F,v 1.3 2005-12-16 22:34:48 kowal + ccsdt_lambda1_16_1.F,v 1.3 2005-12-16 22:34:47 kowal + ccsdt_lambda2_23_3.F,v 1.3 2005-12-16 22:34:53 kowal + ccsdt_lambda1_13_1.F,v 1.3 2005-12-16 22:34:47 kowal + ccsdt_lambda1_8_9_1.F,v 1.3 2005-12-16 22:34:50 kowa + OFFSET_ccsdt_lambda1_8_2_3_1.F,v 1.3 2005-12-16 22:3 + OFFSET_ccsdt_lambda1_11_1.F,v 1.3 2005-12-16 22:34:4 + ccsdt_lambda1_9.F,v 1.3 2005-12-16 22:34:50 kowalski + ccsdt_lambda2_10_5_2.F,v 1.3 2005-12-16 22:34:52 kow + ccsdt_lambda1_8_2_2_3.F,v 1.3 2005-12-16 22:34:50 ko + ccsdt_lambda1_18_1.F,v 1.3 2005-12-16 22:34:48 kowal + ccsdt_lambda1_5_2_2.F,v 1.3 2005-12-16 22:34:49 kowa + OFFSET_ccsdt_lambda1_8_12_1.F,v 1.3 2005-12-16 22:34 + ccsdt_lambda2_11_5_2.F,v 1.3 2005-12-16 22:34:52 kow + ccsdt_lambda2_2_1.F,v 1.3 2005-12-16 22:34:54 kowals + OFFSET_ccsdt_lambda1_8_7_1.F,v 1.3 2005-12-16 22:34: + ccsdt_lambda2_21_1.F,v 1.3 2005-12-16 22:34:53 kowal + ccsdt_lambda2_11_4_1.F,v 1.3 2005-12-16 22:34:52 kow + OFFSET_ccsdt_lambda1_15_1.F,v 1.3 2005-12-16 22:34:4 + ccsdt_lambda2_2_2.F,v 1.3 2005-12-16 22:34:54 kowals + ccsdt_lambda1_10.F,v 1.3 2005-12-16 22:34:46 kowalsk + ccsdt_lambda2_12_3.F,v 1.3 2005-12-16 22:34:53 kowal + ccsdt_lambda2_11.F,v 1.3 2005-12-16 22:34:52 kowalsk + ccsdt_lambda1_8_2_2_2.F,v 1.3 2005-12-16 22:34:50 ko + ccsdt_lambda1_2.F,v 1.3 2005-12-16 22:34:48 kowalski + OFFSET_ccsdt_lambda1_14_5_1.F,v 1.3 2005-12-16 22:34 + OFFSET_ccsdt_lambda2_15_1.F,v 1.3 2005-12-16 22:34:4 + OFFSET_ccsdt_lambda1_6_3_1.F,v 1.3 2005-12-16 22:34: + ccsdt_lambda2_5_2_2.F,v 1.3 2005-12-16 22:34:54 kowa + ccsdt_lambda1_11.F,v 1.3 2005-12-16 22:34:47 kowalsk + OFFSET_ccsdt_lambda2_11_5_1.F,v 1.3 2005-12-16 22:34 + ccsdt_lambda1_6_2_2.F,v 1.3 2005-12-16 22:34:49 kowa + ccsdt_lambda1_8_12_2.F,v 1.3 2005-12-16 22:34:50 kow + ccsdt_lambda2_3.F,v 1.3 2005-12-16 22:34:54 kowalski + OFFSET_ccsdt_lambda1_21_2_1.F,v 1.3 2005-12-16 22:34 + ccsdt_lambda2_16.F,v 1.3 2005-12-16 22:34:53 kowalsk + ccsdt_lambda2_22.F,v 1.3 2005-12-16 22:34:53 kowalsk + ccsdt_lambda2_11_2_3.F,v 1.3 2005-12-16 22:34:52 kow + OFFSET_ccsdt_lambda2_11_4_1.F,v 1.3 2005-12-16 22:34 + ccsdt_lambda1_6_5_1.F,v 1.3 2005-12-16 22:34:49 kowa + ccsdt_lambda1_16_2.F,v 1.3 2005-12-16 22:34:47 kowal + ccsdt_lambda2_11_3.F,v 1.3 2005-12-16 22:34:52 kowal + ccsdt_lambda1_8_5_2_1.F,v 1.3 2005-12-16 22:34:50 ko + ccsdt_lambda1_5_4.F,v 1.3 2005-12-16 22:34:49 kowals + OFFSET_ccsdt_lambda1_9_5_1.F,v 1.3 2005-12-16 22:34: + ccsdt_lambda2_24.F,v 1.3 2005-12-16 22:34:54 kowalsk + ccsdt_lambda2_19_3_1.F,v 1.3 2005-12-16 22:34:53 kow + OFFSET_ccsdt_lambda2_25_1.F,v 1.3 2005-12-16 22:34:4 + ccsdt_lambda1_9_6_1.F,v 1.3 2005-12-16 22:34:51 kowa + ccsdt_lambda1_1.F,v 1.3 2005-12-16 22:34:46 kowalski + OFFSET_ccsdt_lambda1_18_6_1.F,v 1.3 2005-12-16 22:34 + ccsdt_lambda1_21.F,v 1.3 2005-12-16 22:34:48 kowalsk + ccsdt_lambda1_8_1.F,v 1.3 2005-12-16 22:34:49 kowals + OFFSET_ccsdt_lambda2_8_1.F,v 1.3 2005-12-16 22:34:46 + ccsdt_lambda1_6_3_2.F,v 1.3 2005-12-16 22:34:49 kowa + ccsdt_lambda1_14_5_2.F,v 1.3 2005-12-16 22:34:47 kow + OFFSET_ccsdt_lambda1_8_14_1.F,v 1.3 2005-12-16 22:34 + ccsdt_lambda2_26.F,v 1.3 2005-12-16 22:34:54 kowalsk + ccsdt_lambda2_6_4.F,v 1.3 2005-12-16 22:34:54 kowals + OFFSET_ccsdt_lambda1_6_4_1.F,v 1.3 2005-12-16 22:34: + ccsdt_lambda1_8_2_2_2_2.F,v 1.3 2005-12-16 22:34:50 + ccsdt_lambda2_10_5_1.F,v 1.3 2005-12-16 22:34:52 kow + ccsdt_lambda1_6.F,v 1.3 2005-12-16 22:34:49 kowalski + ccsdt_lambda1_5_5_1.F,v 1.3 2005-12-16 22:34:49 kowa + OFFSET_ccsdt_lambda2_22_1.F,v 1.3 2005-12-16 22:34:4 + ccsdt_lambda2_23_2_2.F,v 1.3 2005-12-16 22:34:53 kow + ccsdt_lambda1_8_8.F,v 1.3 2005-12-16 22:34:50 kowals + ccsdt_lambda2_17_1.F,v 1.3 2005-12-16 22:34:53 kowal + ccsdt_lambda2_5_1.F,v 1.3 2005-12-16 22:34:54 kowals + OFFSET_ccsdt_lambda1_8_10_1.F,v 1.3 2005-12-16 22:34 + ccsdt_lambda2_11_1.F,v 1.3 2005-12-16 22:34:52 kowal + OFFSET_ccsdt_lambda1_8_3_1.F,v 1.3 2005-12-16 22:34: + ccsdt_lambda1_5_7.F,v 1.3 2005-12-16 22:34:49 kowals + ccsdt_lambda1_6_3.F,v 1.3 2005-12-16 22:34:49 kowals + ccsdt_lambda2_11_5.F,v 1.3 2005-12-16 22:34:52 kowal + ccsdt_lambda1_15_4_1.F,v 1.3 2005-12-16 22:34:47 kow + ccsdt_lambda1_3_2.F,v 1.3 2005-12-16 22:34:49 kowals + ccsdt_lambda1_8_14.F,v 1.3 2005-12-16 22:34:50 kowal + ccsdt_lambda1_14_7_1.F,v 1.3 2005-12-16 22:34:47 kow + OFFSET_ccsdt_lambda1_8_2_1.F,v 1.3 2005-12-16 22:34: + OFFSET_ccsdt_lambda2_23_1.F,v 1.3 2005-12-16 22:34:4 + ccsdt_lambda1_14_6_1.F,v 1.3 2005-12-16 22:34:47 kow + ccsdt_lambda1_8_2_3_2.F,v 1.3 2005-12-16 22:34:50 ko + ccsdt_lambda2_5_3.F,v 1.3 2005-12-16 22:34:54 kowals + ccsdt_lambda1_5_2.F,v 1.3 2005-12-16 22:34:49 kowals + ccsdt_lambda2_10_3.F,v 1.3 2005-12-16 22:34:52 kowal + ccsdt_lambda1_8_9.F,v 1.3 2005-12-16 22:34:50 kowals + ccsdt_lambda1_18_1_4_2.F,v 1.3 2005-12-16 22:34:48 k + 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OFFSET_ccsdt_lr_beta_2_4_1.F,v 1.1 2008-09-17 04:39: + ccsdt_lr_beta_2_8_28_7_2.F,v 1.1 2008-09-17 04:43:48 + ccsdt_lr_beta_1_3_2.F,v 1.1 2008-09-17 04:41:32 jham + ccsdt_lr_beta_2_8_28_7_2_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_4_4_1_7_1.F,v 1.1 2008-09-17 04:45:54 + ccsdt_lr_beta_4_2_3_1_2.F,v 1.1 2008-09-17 04:44:45 + ccsdt_lr_beta_4_4_17_1_3.F,v 1.1 2008-09-17 04:45:26 + OFFSET_ccsdt_lr_beta_2_8_25_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_6_6.F,v 1.1 2008-09-17 04:42:44 jham + ccsdt_lr_beta_1_4.F,v 1.1 2008-09-17 04:41:39 jhammo + OFFSET_ccsdt_lr_beta_4_4_15_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_8_18_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_2_5_3_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_6_1_4_1.F,v 1.1 2008-09-17 04:42:40 + OFFSET_ccsdt_lr_beta_4_5_1_4_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_5_17_1_1.F,v 1.1 2008-09-17 04:42:18 + ccsdt_lr_beta_2_8_15_1_2_2.F,v 1.1 2008-09-17 04:42: + ccsdt_lr_beta_4_1.F,v 1.1 2008-09-17 04:44:35 jhammo + OFFSET_ccsdt_lr_beta_2_6_12_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_3_3_1_1.F,v 1.1 2008-09-17 04:44:59 + ccsdt_lr_beta_4_3_3_4_1.F,v 1.1 2008-09-17 04:45:01 + ccsdt_lr_beta_2_8_22_9_2_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_2_6_3_1.F,v 1.1 2008-09-17 04:42:41 jh + ccsdt_lr_beta_4_4_25_4.F,v 1.1 2008-09-17 04:46:16 j + OFFSET_ccsdt_lr_beta_4_5_2_2_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_9_12_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_6_1.F,v 1.1 2008-09-17 04:44:05 jh + ccsdt_lr_beta_3_1_1_3.F,v 1.1 2008-09-17 04:44:26 jh + ccsdt_lr_beta_2_5_15_2.F,v 1.1 2008-09-17 04:42:13 j + ccsdt_lr_beta_2_2_4_4.F,v 1.1 2008-09-17 04:41:55 jh + OFFSET_ccsdt_lr_beta_2_8_15_7_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_21.F,v 1.1 2008-09-17 04:43:14 jha + OFFSET_ccsdt_lr_beta_2_5_15_6_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_28_4.F,v 1.1 2008-09-17 04:43:44 j + ccsdt_lr_beta_2_3.F,v 1.1 2008-09-17 04:42:00 jhammo + ccsdt_lr_beta_2_9_12_3_1.F,v 1.1 2008-09-17 04:44:15 + OFFSET_ccsdt_lr_beta_2_7_1_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_5_4.F,v 1.1 2008-09-17 04:42:26 jham + ccsdt_lr_beta_2_5_16_2.F,v 1.1 2008-09-17 04:42:17 j + OFFSET_ccsdt_lr_beta_2_8_32_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_8_7_2.F,v 1.1 2008-09-17 04:44:06 jh + ccsdt_lr_beta_4_4_23_1_1.F,v 1.1 2008-09-17 04:46:06 + ccsdt_lr_beta_4_4.F,v 1.1 2008-09-17 04:45:09 jhammo + ccsdt_lr_beta_4_4_9_1_3_2.F,v 1.1 2008-09-17 04:46:3 + ccsdt_lr_beta_3_1_2_2.F,v 1.1 2008-09-17 04:44:27 jh + ccsdt_lr_beta_2_8_11.F,v 1.1 2008-09-17 04:42:51 jha + ccsdt_lr_beta_2_9_10_1.F,v 1.1 2008-09-17 04:44:10 j + OFFSET_ccsdt_lr_beta_4_4_9_9_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_17_1_2.F,v 1.1 2008-09-17 04:45:26 + ccsdt_lr_beta_2_5_6_1.F,v 1.1 2008-09-17 04:42:27 jh + ccsdt_lr_beta_2_8_3.F,v 1.1 2008-09-17 04:43:53 jham + ccsdt_lr_beta_2_8_2.F,v 1.1 2008-09-17 04:43:12 jham + OFFSET_ccsdt_lr_beta_4_4_8_1_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_1_1_1.F,v 1.1 2008-09-17 04:39: + OFFSET_ccsdt_lr_beta_2_8_19_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_5_2_4_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_12_1.F,v 1.1 2008-09-17 04:42:52 j + ccsdt_lr_beta_4_4_9_1_2.F,v 1.1 2008-09-17 04:46:37 + ccsdt_lr_beta_2_8_31_1.F,v 1.1 2008-09-17 04:43:55 j + OFFSET_ccsdt_lr_beta_1_3_7_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_8_24_1.F,v 1.1 2008-09-17 04:43:32 j + ccsdt_lr_beta_2_2_8_1.F,v 1.1 2008-09-17 04:41:58 jh + ccsdt_lr_beta_2_9_8_1.F,v 1.1 2008-09-17 04:44:23 jh + ccsdt_lr_beta_2_9_5.F,v 1.1 2008-09-17 04:44:21 jham + ccsdt_lr_beta_2_5_11_2.F,v 1.1 2008-09-17 04:42:10 j + ccsdt_lr_beta_2_9_12.F,v 1.1 2008-09-17 04:44:13 jha + ccsdt_lr_beta_4_4_20_1_1.F,v 1.1 2008-09-17 04:46:00 + OFFSET_ccsdt_lr_beta_2_8_21_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_2_5.F,v 1.1 2008-09-17 04:44:48 jham + ccsdt_lr_beta_4_4_9_4_4_1.F,v 1.1 2008-09-17 04:46:4 + ccsdt_lr_beta_2_9_11.F,v 1.1 2008-09-17 04:44:10 jha + OFFSET_ccsdt_lr_beta_4_4_1_6_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_4_4_13_3_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_6_5_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_8_17.F,v 1.1 2008-09-17 04:43:06 jha + ccsdt_lr_beta_2_8_23_1.F,v 1.1 2008-09-17 04:43:31 j + ccsdt_lr_beta_4_4_8_2.F,v 1.1 2008-09-17 04:46:33 jh + ccsdt_lr_beta_2_8_19_3_1.F,v 1.1 2008-09-17 04:43:11 + ccsdt_lr_beta_4_3_6_1.F,v 1.1 2008-09-17 04:45:08 jh + ccsdt_lr_beta_2_2_4_3.F,v 1.1 2008-09-17 04:41:55 jh + ccsdt_lr_beta_4_5_2_1.F,v 1.1 2008-09-17 04:46:54 jh + OFFSET_ccsdt_lr_beta_2_5_10_6_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_9_9_1.F,v 1.1 2008-09-17 04:46:49 + ccsdt_lr_beta_2_3_2.F,v 1.1 2008-09-17 04:42:00 jham + ccsdt_lr_beta_4_4_16_1.F,v 1.1 2008-09-17 04:45:22 j + ccsdt_lr_beta_2_6_15_1.F,v 1.1 2008-09-17 04:42:37 j + ccsdt_lr_beta_4_3_6_2.F,v 1.1 2008-09-17 04:45:09 jh + OFFSET_ccsdt_lr_beta_2_8_34_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_4_6.F,v 1.1 2008-09-17 04:46:29 jham + ccsdt_lr_beta_2_8_22_8_2.F,v 1.1 2008-09-17 04:43:28 + ccsdt_lr_beta_4_4_9_9_2_1.F,v 1.1 2008-09-17 04:46:5 + ccsdt_lr_beta_2_8_15_4_1.F,v 1.1 2008-09-17 04:42:59 + ccsdt_lr_beta_4_4_25_4_1_1.F,v 1.1 2008-09-17 04:46: + ccsdt_lr_beta_2_5_17.F,v 1.1 2008-09-17 04:42:18 jha + OFFSET_ccsdt_lr_beta_4_3_1.F,v 1.1 2008-09-17 04:40: + ccsdt_lr_beta_1_2.F,v 1.1 2008-09-17 04:41:31 jhammo + OFFSET_ccsdt_lr_beta_2_8_4_3_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_21_1_1.F,v 1.1 2008-09-17 04:43:15 + ccsdt_lr_beta_4_4_15.F,v 1.1 2008-09-17 04:45:20 jha + ccsdt_lr_beta_4_4_9_4_2.F,v 1.1 2008-09-17 04:46:41 + ccsdt_lr_beta_4_4_1_8.F,v 1.1 2008-09-17 04:45:55 jh + ccsdt_lr_beta_4_4_6_1_1.F,v 1.1 2008-09-17 04:46:30 + OFFSET_ccsdt_lr_beta_2_2_9_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_9_7_2.F,v 1.1 2008-09-17 04:46:46 + OFFSET_ccsdt_lr_beta_4_4_13_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_10.F,v 1.1 2008-09-17 04:45:10 jha + ccsdt_lr_beta_4_4_17_7_2_1.F,v 1.1 2008-09-17 04:45: + ccsdt_lr_beta_4_3_2_2.F,v 1.1 2008-09-17 04:44:57 jh + ccsdt_lr_beta_4_4_1_1_4_2.F,v 1.1 2008-09-17 04:45:4 + ccsdt_lr_beta_4_5_1_4_1.F,v 1.1 2008-09-17 04:46:53 + ccsdt_lr_beta_4_3_4_5.F,v 1.1 2008-09-17 04:45:05 jh + ccsdt_lr_beta_4_4_1_2_1.F,v 1.1 2008-09-17 04:45:48 + OFFSET_ccsdt_lr_beta_4_4_12_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_1_3_7_2.F,v 1.1 2008-09-17 04:41:38 jh + ccsdt_lr_beta_4_4_20_2_1.F,v 1.1 2008-09-17 04:46:01 + OFFSET_ccsdt_lr_beta_2_8_15_8_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_8_18_1.F,v 1.1 2008-09-17 04:43:08 j + ccsdt_lr_beta_4_4_9_3_1.F,v 1.1 2008-09-17 04:46:40 + ccsdt_lr_beta_2_8_28_1_4.F,v 1.1 2008-09-17 04:43:42 + OFFSET_ccsdt_lr_beta_3_1_5_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_9_5_1.F,v 1.1 2008-09-17 04:46:44 + ccsdt_lr_beta_4_4_19_1.F,v 1.1 2008-09-17 04:45:41 j + ccsdt_lr_beta_2_8_21_2_1.F,v 1.1 2008-09-17 04:43:15 + OFFSET_ccsdt_lr_beta_2_2_1_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_4_25_4_2.F,v 1.1 2008-09-17 04:46:17 + ccsdt_lr_beta_4_4_17_9_2.F,v 1.1 2008-09-17 04:45:38 + ccsdt_lr_beta_4_4_2_1.F,v 1.1 2008-09-17 04:46:21 jh + OFFSET_ccsdt_lr_beta_2_8_28_4_3_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_1_3_3_3.F,v 1.1 2008-09-17 04:41:34 jh + OFFSET_ccsdt_lr_beta_2_2_1.F,v 1.1 2008-09-17 04:39: + ccsdt_lr_beta_4_2_4_1.F,v 1.1 2008-09-17 04:44:47 jh + ccsdt_lr_beta_2_3_3_1.F,v 1.1 2008-09-17 04:42:01 jh + ccsdt_lr_beta_4_3_2_1.F,v 1.1 2008-09-17 04:44:57 jh + OFFSET_ccsdt_lr_beta_4_4_17_10_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_4_3_3_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_32_1.F,v 1.1 2008-09-17 04:43:58 j + ccsdt_lr_beta_4_4_22_2_1.F,v 1.1 2008-09-17 04:46:05 + ccsdt_lr_beta_4_5_2_3.F,v 1.1 2008-09-17 04:46:55 jh + ccsdt_lr_beta_2_8_2_1.F,v 1.1 2008-09-17 04:43:51 jh + OFFSET_ccsdt_lr_beta_1_3_5_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_8_23_1_1.F,v 1.1 2008-09-17 04:43:31 + ccsdt_lr_beta_2_4_4.F,v 1.1 2008-09-17 04:42:05 jham + OFFSET_ccsdt_lr_beta_2_8_32_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_8_27_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_4_4_1_9_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_1_2_3.F,v 1.1 2008-09-17 04:41:47 jh + ccsdt_lr_beta_4_4_13_1.F,v 1.1 2008-09-17 04:45:15 j + ccsdt_lr_beta_2_8_20.F,v 1.1 2008-09-17 04:43:13 jha + ccsdt_lr_beta_2_5.F,v 1.1 2008-09-17 04:42:05 jhammo + ccsdt_lr_beta_4_2_2_2_1.F,v 1.1 2008-09-17 04:44:44 + ccsdt_lr_beta_4_3_4_1_1.F,v 1.1 2008-09-17 04:45:03 + OFFSET_ccsdt_lr_beta_2_8_22_10_1_1.F,v 1.1 2008-09-1 + OFFSET_ccsdt_lr_beta_2_6_1_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_3_5_2_1.F,v 1.1 2008-09-17 04:45:08 + OFFSET_ccsdt_lr_beta_4_3_4_3_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_8_34_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_2_2_1.F,v 1.1 2008-09-17 04:41:53 jh + ccsdt_lr_beta_2_6_10.F,v 1.1 2008-09-17 04:42:30 jha + OFFSET_ccsdt_lr_beta_1_3_1.F,v 1.1 2008-09-17 04:39: + ccsdt_lr_beta_2_5_18_2_1.F,v 1.1 2008-09-17 04:42:20 + ccsdt_lr_beta_2_6_2_1.F,v 1.1 2008-09-17 04:42:41 jh + ccsdt_lr_beta_4_3_5_1_1.F,v 1.1 2008-09-17 04:45:07 + OFFSET_ccsdt_lr_beta_3_1_4_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_23_2.F,v 1.1 2008-09-17 04:46:07 j + ccsdt_lr_beta_2_8_18.F,v 1.1 2008-09-17 04:43:08 jha + ccsdt_lr_beta_2_8_22_8_1_2.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_4_5_1_3.F,v 1.1 2008-09-17 04:46:52 jh + OFFSET_ccsdt_lr_beta_2_9_11_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_9_10_2.F,v 1.1 2008-09-17 04:46:36 + ccsdt_lr_beta_2_5_15_6.F,v 1.1 2008-09-17 04:42:16 j + ccsdt_lr_beta_2_6_13.F,v 1.1 2008-09-17 04:42:33 jha + ccsdt_lr_beta_4_4_9_1_4_2.F,v 1.1 2008-09-17 04:46:3 + OFFSET_ccsdt_lr_beta_4_2_1_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_1_10_2_1.F,v 1.1 2008-09-17 04:45: + ccsdt_lr_beta_4_4_25_6.F,v 1.1 2008-09-17 04:46:20 j + ccsdt_lr_beta_2_9_9.F,v 1.1 2008-09-17 04:44:24 jham + OFFSET_ccsdt_lr_beta_2_6_14_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_15_1_3_1.F,v 1.1 2008-09-17 04:42: + OFFSET_ccsdt_lr_beta_4_2_4_2_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_6_11_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_8_29.F,v 1.1 2008-09-17 04:43:49 jha + ccsdt_lr_beta_2_6_15_2.F,v 1.1 2008-09-17 04:42:37 j + OFFSET_ccsdt_lr_beta_4_4_9_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_5_17_2.F,v 1.1 2008-09-17 04:42:18 j + ccsdt_lr_beta_2_5_10_4.F,v 1.1 2008-09-17 04:42:08 j + ccsdt_lr_beta_2_8_15_5.F,v 1.1 2008-09-17 04:43:01 j + OFFSET_ccsdt_lr_beta_4_4_16_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_15_4_3_2.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_2_8_33_1_1.F,v 1.1 2008-09-17 04:43:59 + ccsdt_lr_beta_4_4_11_1.F,v 1.1 2008-09-17 04:45:12 j + ccsdt_lr_beta_2_8_25_2_1.F,v 1.1 2008-09-17 04:43:35 + ccsdt_lr_beta_4_3_2_2_1.F,v 1.1 2008-09-17 04:44:58 + OFFSET_ccsdt_lr_beta_2_9_7_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_lr_beta_1_3_8_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_8_9_2.F,v 1.1 2008-09-17 04:44:09 jh + ccsdt_lr_beta_2_8_30_2_1.F,v 1.1 2008-09-17 04:43:54 + ccsdt_lr_beta_4_3_3_4.F,v 1.1 2008-09-17 04:45:00 jh + ccsdt_lr_beta_4_4_1_7.F,v 1.1 2008-09-17 04:45:53 jh + ccsdt_lr_beta_2_9_13_2.F,v 1.1 2008-09-17 04:44:17 j + ccsdt_lr_beta_4_4_17_1_4_2.F,v 1.1 2008-09-17 04:45: + ccsdt_lr_beta_2_8_17_1.F,v 1.1 2008-09-17 04:43:06 j + ccsdt_lr_beta_4_4_21_4.F,v 1.1 2008-09-17 04:46:03 j + ccsdt_lr_beta_4_2_3_2_2.F,v 1.1 2008-09-17 04:44:46 + ccsdt_lr_beta_2_5_3_7_1.F,v 1.1 2008-09-17 04:42:25 + OFFSET_ccsdt_lr_beta_4_4_1_7_1_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_2_8_22_5_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_2_3_1_1.F,v 1.1 2008-09-17 04:44:45 + ccsdt_lr_beta_3_1_3_1.F,v 1.1 2008-09-17 04:44:28 jh + ccsdt_lr_beta_2_8_11_1.F,v 1.1 2008-09-17 04:42:51 j + ccsdt_lr_beta_4_4_9_5.F,v 1.1 2008-09-17 04:46:43 jh + ccsdt_lr_beta_2_8_22_5.F,v 1.1 2008-09-17 04:43:24 j + OFFSET_ccsdt_lr_beta_2_5_10_4_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_8_16_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_25_4_2_1.F,v 1.1 2008-09-17 04:46: + ccsdt_lr_beta_4_4_1_9_1_1.F,v 1.1 2008-09-17 04:45:5 + OFFSET_ccsdt_lr_beta_2_5_3_3_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_28_1_4_2.F,v 1.1 2008-09-17 04:43: + OFFSET_ccsdt_lr_beta_3_1_3_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_8_34_2.F,v 1.1 2008-09-17 04:44:01 j + ccsdt_lr_beta_4_1_1_1.F,v 1.1 2008-09-17 04:44:36 jh + OFFSET_ccsdt_lr_beta_4_2_3_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_19_2_1.F,v 1.1 2008-09-17 04:43:10 + OFFSET_ccsdt_lr_beta_4_2_2_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_2_1_1.F,v 1.1 2008-09-17 04:41:51 jh + ccsdt_lr_beta_4_3_1_6_1.F,v 1.1 2008-09-17 04:44:56 + ccsdt_lr_beta_2_8_4_3.F,v 1.1 2008-09-17 04:44:03 jh + ccsdt_lr_beta_4_4_17_3.F,v 1.1 2008-09-17 04:45:28 j + ccsdt_lr_beta_4_2_2_1.F,v 1.1 2008-09-17 04:44:43 jh + ccsdt_lr_beta_4_4_15_1_1.F,v 1.1 2008-09-17 04:45:20 + ccsdt_lr_beta_2_4_2_2.F,v 1.1 2008-09-17 04:42:04 jh + OFFSET_ccsdt_lr_beta_4_4_25_6_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_5_15_3_1.F,v 1.1 2008-09-17 04:42:14 + ccsdt_lr_beta_2_6_5_1.F,v 1.1 2008-09-17 04:42:43 jh + ccsdt_lr_beta_2_8_5_1.F,v 1.1 2008-09-17 04:44:05 jh + ccsdt_lr_beta_2_6_3_2.F,v 1.1 2008-09-17 04:42:42 jh + OFFSET_ccsdt_lr_beta_2_8_22_8_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_9_13_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_4_2_3_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_5_1.F,v 1.1 2008-09-17 04:42:06 jham + OFFSET_ccsdt_lr_beta_4_3_4_6_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_9_6_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_15_2.F,v 1.1 2008-09-17 04:45:21 j + OFFSET_ccsdt_lr_beta_3_1_1_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_lr_beta_4_3_1_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_2_5_1_2.F,v 1.1 2008-09-17 04:44:49 + ccsdt_lr_beta_1_3_5_1.F,v 1.1 2008-09-17 04:41:36 jh + ccsdt_lr_beta_4_4_9_8_2.F,v 1.1 2008-09-17 04:46:48 + OFFSET_ccsdt_lr_beta_4_1_1.F,v 1.1 2008-09-17 04:40: + OFFSET_ccsdt_lr_beta_4_4_25_3_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_9_4_4_2.F,v 1.1 2008-09-17 04:46:4 + OFFSET_ccsdt_lr_beta_2_8_15_5_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_3_1_4_1.F,v 1.1 2008-09-17 04:44:29 jh + OFFSET_ccsdt_lr_beta_2_8_1_1.F,v 1.1 2008-09-17 04:3 + OFFSET_ccsdt_lr_beta_2_5_15_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_4_4_24_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_6_2.F,v 1.1 2008-09-17 04:46:30 jh + OFFSET_ccsdt_lr_beta_4_4_11_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_4_18_1_1.F,v 1.1 2008-09-17 04:45:40 + ccsdt_lr_beta_4_4_13.F,v 1.1 2008-09-17 04:45:15 jha + ccsdt_lr_beta_4_2_4_1_1.F,v 1.1 2008-09-17 04:44:47 + ccsdt_lr_beta_2_5_3_1.F,v 1.1 2008-09-17 04:42:22 jh + OFFSET_ccsdt_lr_beta_4_4_17_9_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_8_15_8_2_1.F,v 1.1 2008-09-17 04:43: + OFFSET_ccsdt_lr_beta_4_3_4_1_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_8_33_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_5_3_2_1.F,v 1.1 2008-09-17 04:46:58 + ccsdt_lr_beta_2_8_15_4_3_1.F,v 1.1 2008-09-17 04:43: + OFFSET_ccsdt_lr_beta_2_8_29_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_9_1.F,v 1.1 2008-09-17 04:46:34 jh + ccsdt_lr_beta_2_2_1_4.F,v 1.1 2008-09-17 04:41:52 jh + ccsdt_lr_beta_2_9_5_1.F,v 1.1 2008-09-17 04:44:21 jh + ccsdt_lr_beta_4_4_9_2_1.F,v 1.1 2008-09-17 04:46:39 + ccsdt_lr_beta_2_5_15_1_1.F,v 1.1 2008-09-17 04:42:13 + ccsdt_lr_beta_4_4_25_6_1.F,v 1.1 2008-09-17 04:46:20 + ccsdt_lr_beta_2_8_28_8_1_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_4_5_3_4.F,v 1.1 2008-09-17 04:46:59 jh + OFFSET_ccsdt_lr_beta_4_4_1_4_3_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_5_1_1.F,v 1.1 2008-09-17 04:42:20 jh + OFFSET_ccsdt_lr_beta_2_8_22_3_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_9_11_4_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_28_3_1.F,v 1.1 2008-09-17 04:43:43 + OFFSET_ccsdt_lr_beta_4_4_1_5_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_3_1_1.F,v 1.1 2008-09-17 04:40: + ccsdt_lr_beta_2_8_16_2_1.F,v 1.1 2008-09-17 04:43:06 + ccsdt_lr_beta_2_3_4_1.F,v 1.1 2008-09-17 04:42:02 jh + ccsdt_lr_beta_4_4_1_9_1.F,v 1.1 2008-09-17 04:45:57 + ccsdt_lr_beta_2_8_23_2_1.F,v 1.1 2008-09-17 04:43:32 + OFFSET_ccsdt_lr_beta_4_3_4_5_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_5_3_4_1.F,v 1.1 2008-09-17 04:46:59 + OFFSET_ccsdt_lr_beta_4_4_1.F,v 1.1 2008-09-17 04:40: + ccsdt_lr_beta_2_8_30.F,v 1.1 2008-09-17 04:43:53 jha + ccsdt_lr_beta_4_4_17_9.F,v 1.1 2008-09-17 04:45:37 j + OFFSET_ccsdt_lr_beta_4_4_5_3_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_8_15_1_2_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_4_1_1_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_9_12_4.F,v 1.1 2008-09-17 04:44:15 j + OFFSET_ccsdt_lr_beta_2_8_27_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_2_4_1.F,v 1.1 2008-09-17 04:43:52 + ccsdt_lr_beta_2_8_24_2_1.F,v 1.1 2008-09-17 04:43:33 + ccsdt_lr_beta_2_8_15_1_3_2.F,v 1.1 2008-09-17 04:42: + ccsdt_lr_beta_4_4_13_2_1.F,v 1.1 2008-09-17 04:45:16 + ccsdt_lr_beta_2_9_9_1.F,v 1.1 2008-09-17 04:44:24 jh + OFFSET_ccsdt_lr_beta_4_4_24_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_1_3_8.F,v 1.1 2008-09-17 04:41:38 jham + ccsdt_lr_beta_4_4_25_3_2_2.F,v 1.1 2008-09-17 04:46: + ccsdt_lr_beta_2_8_19_4.F,v 1.1 2008-09-17 04:43:11 j + ccsdt_lr_beta_4_4_17_8_1_1.F,v 1.1 2008-09-17 04:45: + ccsdt_lr_beta_2_8_14.F,v 1.1 2008-09-17 04:42:54 jha + ccsdt_lr_beta_3_1.F,v 1.1 2008-09-17 04:44:25 jhammo + OFFSET_ccsdt_lr_beta_2_8_16_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_6_2_1.F,v 1.1 2008-09-17 04:3 + OFFSET_ccsdt_lr_beta_4_3_3_6_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_15_4_2_2.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_2_8_22_7_1.F,v 1.1 2008-09-17 04:43:26 + ccsdt_lr_beta_2_5_5.F,v 1.1 2008-09-17 04:42:26 jham + OFFSET_ccsdt_lr_beta_4_4_25_5_2_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_2_8_26_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_8_2_3_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_28_6.F,v 1.1 2008-09-17 04:43:46 j + ccsdt_lr_beta_2_1_6_1.F,v 1.1 2008-09-17 04:41:50 jh + OFFSET_ccsdt_lr_beta_2_8_27_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_4_15_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_4_1_8_1_1.F,v 1.1 2008-09-17 04:45:5 + ccsdt_lr_beta_4_4_17_4_4_2.F,v 1.1 2008-09-17 04:45: + ccsdt_lr_beta_3_1_1.F,v 1.1 2008-09-17 04:44:25 jham + ccsdt_lr_beta_2_2_3.F,v 1.1 2008-09-17 04:41:53 jham + OFFSET_ccsdt_lr_beta_2_8_15_8_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_5_18_1.F,v 1.1 2008-09-17 04:42:19 j + ccsdt_lr_beta_4_4_1_10_1.F,v 1.1 2008-09-17 04:45:43 + OFFSET_ccsdt_lr_beta_2_8_7_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_1_3_2.F,v 1.1 2008-09-17 04:44:40 jh + OFFSET_ccsdt_lr_beta_4_4_13_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_4_5_2.F,v 1.1 2008-09-17 04:46:27 jh + ccsdt_lr_beta_2_1_1_3.F,v 1.1 2008-09-17 04:41:46 jh + ccsdt_lr_beta_2_8_22_4_3_2.F,v 1.1 2008-09-17 04:43: + OFFSET_ccsdt_lr_beta_4_4_9_10_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_8_28_2_1.F,v 1.1 2008-09-17 04:43:43 + OFFSET_ccsdt_lr_beta_2_5_17_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_18_2_1.F,v 1.1 2008-09-17 04:43:09 + ccsdt_lr_beta_2_9_2_1.F,v 1.1 2008-09-17 04:44:19 jh + OFFSET_ccsdt_lr_beta_2_1_2_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_4_1.F,v 1.1 2008-09-17 04:42:02 jham + OFFSET_ccsdt_lr_beta_4_4_5_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_lr_beta_4_4_18_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_4_4_25_4_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_3_1_1_2.F,v 1.1 2008-09-17 04:44:26 jh + ccsdt_lr_beta_4_1_1_2_1.F,v 1.1 2008-09-17 04:44:37 + ccsdt_lr_beta_2_4_1_1.F,v 1.1 2008-09-17 04:42:03 jh + ccsdt_lr_beta_4_4_25_4_1.F,v 1.1 2008-09-17 04:46:16 + OFFSET_ccsdt_lr_beta_2_8_3_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_8_22_9.F,v 1.1 2008-09-17 04:43:29 j + ccsdt_lr_beta_4_4_1_1_2.F,v 1.1 2008-09-17 04:45:45 + OFFSET_ccsdt_lr_beta_4_3_2_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_23_1.F,v 1.1 2008-09-17 04:46:06 j + OFFSET_ccsdt_lr_beta_2_6_13_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_5_9_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_2_2_1_1.F,v 1.1 2008-09-17 04:44:44 + OFFSET_ccsdt_lr_beta_2_8_28_8_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_17_5.F,v 1.1 2008-09-17 04:45:32 j + OFFSET_ccsdt_lr_beta_2_8_22_10_2_1.F,v 1.1 2008-09-1 + OFFSET_ccsdt_lr_beta_4_3_2_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_34_1_1.F,v 1.1 2008-09-17 04:44:01 + ccsdt_lr_beta_2_1_2_2.F,v 1.1 2008-09-17 04:41:47 jh + ccsdt_lr_beta_4_4_5_1.F,v 1.1 2008-09-17 04:46:26 jh + ccsdt_lr_beta_4_2_3.F,v 1.1 2008-09-17 04:44:44 jham + ccsdt_lr_beta_4_4_1_1_3_1.F,v 1.1 2008-09-17 04:45:4 + OFFSET_ccsdt_lr_beta_2_8_24_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_14_1.F,v 1.1 2008-09-17 04:42:54 j + OFFSET_ccsdt_lr_beta_2_9_13_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_24_1.F,v 1.1 2008-09-17 04:46:08 j + ccsdt_lr_beta_4_4_13_4.F,v 1.1 2008-09-17 04:45:17 j + ccsdt_lr_beta_2_4_1_2.F,v 1.1 2008-09-17 04:42:03 jh + OFFSET_ccsdt_lr_beta_4_3_3_5_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_2_5_1.F,v 1.1 2008-09-17 04:44:49 jh + ccsdt_lr_beta_2_5_10_7.F,v 1.1 2008-09-17 04:42:09 j + ccsdt_lr_beta_2_6_1_3_2.F,v 1.1 2008-09-17 04:42:39 + OFFSET_ccsdt_lr_beta_4_4_17_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_4_17_6_1.F,v 1.1 2008-09-17 04:45:33 + OFFSET_ccsdt_lr_beta_2_8_9_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_9_8_1.F,v 1.1 2008-09-17 04:46:47 + ccsdt_lr_beta_2_8_22_5_1.F,v 1.1 2008-09-17 04:43:24 + ccsdt_lr_beta_2_8_1_2.F,v 1.1 2008-09-17 04:43:12 jh + ccsdt_lr_beta_4_4_1_4_3_1.F,v 1.1 2008-09-17 04:45:5 + ccsdt_lr_beta_2_5_8_1.F,v 1.1 2008-09-17 04:42:28 jh + OFFSET_ccsdt_lr_beta_2_8_28_1_4_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_5_3.F,v 1.1 2008-09-17 04:42:22 jham + ccsdt_lr_beta_2_8_15_1_2.F,v 1.1 2008-09-17 04:42:56 + ccsdt_lr_beta_4_2_1_1_1.F,v 1.1 2008-09-17 04:44:41 + OFFSET_ccsdt_lr_beta_2_2_4_1.F,v 1.1 2008-09-17 04:3 + OFFSET_ccsdt_lr_beta_1_3_4_1.F,v 1.1 2008-09-17 04:3 + OFFSET_ccsdt_lr_beta_4_4_17_10_1_1.F,v 1.1 2008-09-1 + ccsdt_lr_beta_2_6_13_1_1.F,v 1.1 2008-09-17 04:42:34 + OFFSET_ccsdt_lr_beta_4_4_4_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_3_1_2.F,v 1.1 2008-09-17 04:44:53 jh + OFFSET_ccsdt_lr_beta_2_8_4_4_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_3_1_3.F,v 1.1 2008-09-17 04:44:28 jham + ccsdt_lr_beta_2_6_4_1.F,v 1.1 2008-09-17 04:42:42 jh + OFFSET_ccsdt_lr_beta_2_8_22_4_4_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_5_2_1.F,v 1.1 2008-09-17 04:46:27 + ccsdt_lr_beta_2_6_6_1.F,v 1.1 2008-09-17 04:42:44 jh + OFFSET_ccsdt_lr_beta_4_4_11_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_5_1_1.F,v 1.1 2008-09-17 04:46:27 + OFFSET_ccsdt_lr_beta_4_4_9_7_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_3_2.F,v 1.1 2008-09-17 04:44:57 jham + ccsdt_lr_beta_2_8_22_1_2.F,v 1.1 2008-09-17 04:43:18 + OFFSET_ccsdt_lr_beta_4_4_17_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_3_1_5_2.F,v 1.1 2008-09-17 04:44:30 jh + ccsdt_lr_beta_2_8_31.F,v 1.1 2008-09-17 04:43:55 jha + OFFSET_ccsdt_lr_beta_2_5_17_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_3_3_6_1.F,v 1.1 2008-09-17 04:45:02 + ccsdt_lr_beta_2_2_4_3_1.F,v 1.1 2008-09-17 04:41:55 + OFFSET_ccsdt_lr_beta_2_8_28_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_4_4_9_9_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_6_1_4_2.F,v 1.1 2008-09-17 04:42:40 + OFFSET_ccsdt_lr_beta_2_6_14_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_6_14_1_1.F,v 1.1 2008-09-17 04:42:36 + OFFSET_ccsdt_lr_beta_4_4_1_8_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_6_7.F,v 1.1 2008-09-17 04:42:44 jham + ccsdt_lr_beta_1_3.F,v 1.1 2008-09-17 04:41:32 jhammo + OFFSET_ccsdt_lr_beta_2_8_28_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_1_10_1_1.F,v 1.1 2008-09-17 04:45: + ccsdt_lr_beta_2_9_11_3_1.F,v 1.1 2008-09-17 04:44:12 + OFFSET_ccsdt_lr_beta_3_1_2_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_3_5.F,v 1.1 2008-09-17 04:45:06 jham + ccsdt_lr_beta_4_4_25_1_2_2.F,v 1.1 2008-09-17 04:46: + OFFSET_ccsdt_lr_beta_4_3_5_1_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_4_4_21_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_9_12_4_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_7_1.F,v 1.1 2008-09-17 04:44:06 jh + OFFSET_ccsdt_lr_beta_2_8_10_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_4_17_4_4.F,v 1.1 2008-09-17 04:45:31 + ccsdt_lr_beta_4_3_3_2.F,v 1.1 2008-09-17 04:44:59 jh + OFFSET_ccsdt_lr_beta_2_5_10_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_4_17_4_1.F,v 1.1 2008-09-17 04:45:30 + ccsdt_lr_beta_4_4_17_5_1.F,v 1.1 2008-09-17 04:45:33 + ccsdt_lr_beta_4_3_6.F,v 1.1 2008-09-17 04:45:08 jham + OFFSET_ccsdt_lr_beta_4_4_17_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_24.F,v 1.1 2008-09-17 04:43:32 jha + ccsdt_lr_beta_2_9_13_2_1.F,v 1.1 2008-09-17 04:44:17 + ccsdt_lr_beta_4_4_9_4.F,v 1.1 2008-09-17 04:46:40 jh + OFFSET_ccsdt_lr_beta_4_4_14_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_4_4_1_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_9_9_1_1.F,v 1.1 2008-09-17 04:46:4 + ccsdt_lr_beta_4_4_17_7_2.F,v 1.1 2008-09-17 04:45:35 + ccsdt_lr_beta_2_8_15_2.F,v 1.1 2008-09-17 04:42:57 j + ccsdt_lr_beta_4_4_11_1_1.F,v 1.1 2008-09-17 04:45:12 + ccsdt_lr_beta_2_1.F,v 1.1 2008-09-17 04:41:45 jhammo + OFFSET_ccsdt_lr_beta_4_4_25_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_9_4_3.F,v 1.1 2008-09-17 04:46:41 + ccsdt_lr_beta_2_8_15.F,v 1.1 2008-09-17 04:42:55 jha + OFFSET_ccsdt_lr_beta_2_9_11_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_22_3_1.F,v 1.1 2008-09-17 04:43:21 + ccsdt_lr_beta_2_8_15_3_1.F,v 1.1 2008-09-17 04:42:58 + OFFSET_ccsdt_lr_beta_4_5_1.F,v 1.1 2008-09-17 04:41: + ccsdt_lr_beta_2_5_10_6.F,v 1.1 2008-09-17 04:42:09 j + ccsdt_lr_beta_2_8_15_1_1.F,v 1.1 2008-09-17 04:42:55 + ccsdt_lr_beta_2_2_7.F,v 1.1 2008-09-17 04:41:57 jham + ccsdt_lr_beta_2_1_2.F,v 1.1 2008-09-17 04:41:46 jham + ccsdt_lr_beta_2_8.F,v 1.1 2008-09-17 04:42:50 jhammo + OFFSET_ccsdt_lr_beta_2_5_18_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_6_7_2.F,v 1.1 2008-09-17 04:42:45 jh + ccsdt_lr_beta_4_4_24_1_1.F,v 1.1 2008-09-17 04:46:08 + ccsdt_lr_beta_4_4_21.F,v 1.1 2008-09-17 04:46:01 jha + ccsdt_lr_beta_4_4_16_2.F,v 1.1 2008-09-17 04:45:22 j + ccsdt_lr_beta_4_4_1_4_2_2.F,v 1.1 2008-09-17 04:45:5 + ccsdt_lr_beta_4_1_2_1.F,v 1.1 2008-09-17 04:44:38 jh + OFFSET_ccsdt_lr_beta_4_4_19_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_20_1.F,v 1.1 2008-09-17 04:46:00 j + ccsdt_lr_beta_2_8_22_4_3.F,v 1.1 2008-09-17 04:43:22 + ccsdt_lr_beta_2_8_7_3_1.F,v 1.1 2008-09-17 04:44:07 + OFFSET_ccsdt_lr_beta_4_4_9_10_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_4_17_8_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_1_7_2_1.F,v 1.1 2008-09-17 04:45:5 + ccsdt_lr_beta_4_5_3_2.F,v 1.1 2008-09-17 04:46:58 jh + ccsdt_lr_beta_4_4_25_1.F,v 1.1 2008-09-17 04:46:09 j + ccsdt_lr_beta_4_4_4_2_1.F,v 1.1 2008-09-17 04:46:26 + OFFSET_ccsdt_lr_beta_1_4_1.F,v 1.1 2008-09-17 04:39: + ccsdt_lr_beta_4_4_9_7_1_1.F,v 1.1 2008-09-17 04:46:4 + OFFSET_ccsdt_lr_beta_2_8_28_4_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_8_19_3_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_3_4_4_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_2_6_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_6_9_2.F,v 1.1 2008-09-17 04:42:48 jh + OFFSET_ccsdt_lr_beta_4_3_2_2_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_4_4_13_4_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_9_11_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_8_15_5_1.F,v 1.1 2008-09-17 04:43:01 + OFFSET_ccsdt_lr_beta_4_4_9_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_5_3.F,v 1.1 2008-09-17 04:46:57 jham + ccsdt_lr_beta_4_3_4_4.F,v 1.1 2008-09-17 04:45:04 jh + ccsdt_lr_beta_2_8_28_4_3.F,v 1.1 2008-09-17 04:43:45 + ccsdt_lr_beta_4_4_2_1_1.F,v 1.1 2008-09-17 04:46:22 + ccsdt_lr_beta_1_3_1.F,v 1.1 2008-09-17 04:41:32 jham + ccsdt_lr_beta_1_2_1.F,v 1.1 2008-09-17 04:41:32 jham + ccsdt_lr_beta_4_5_2_2_1.F,v 1.1 2008-09-17 04:46:55 + ccsdt_lr_beta_4_4_17_1_4_1.F,v 1.1 2008-09-17 04:45: + ccsdt_lr_beta_4_4_21_3_1.F,v 1.1 2008-09-17 04:46:03 + ccsdt_lr_beta_4_1_3_1.F,v 1.1 2008-09-17 04:44:39 jh + ccsdt_lr_beta_2_2_2.F,v 1.1 2008-09-17 04:41:53 jham + ccsdt_lr_beta_4_4_6_2_1.F,v 1.1 2008-09-17 04:46:30 + ccsdt_lr_beta_2_9_11_1.F,v 1.1 2008-09-17 04:44:11 j + OFFSET_ccsdt_lr_beta_2_8_28_1_3_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_2_8_22_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_2_2_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_8_22_4_4_2.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_4_1_1_1_1.F,v 1.1 2008-09-17 04:44:36 + ccsdt_lr_beta_2_8_28_4_3_2.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_4_4_25_1_1_1.F,v 1.1 2008-09-17 04:46: + ccsdt_lr_beta_2_8_22_10_1_1.F,v 1.1 2008-09-17 04:43 + ccsdt_lr_beta_2_8_28_4_3_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_4_5_3_1.F,v 1.1 2008-09-17 04:46:57 jh + ccsdt_lr_beta_2_8_33_2.F,v 1.1 2008-09-17 04:44:00 j + OFFSET_ccsdt_lr_beta_2_8_22_9_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_9_6_1.F,v 1.1 2008-09-17 04:44:22 jh + OFFSET_ccsdt_lr_beta_2_8_11_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_6_9.F,v 1.1 2008-09-17 04:42:48 jham + ccsdt_lr_beta_2_6_3.F,v 1.1 2008-09-17 04:42:41 jham + OFFSET_ccsdt_lr_beta_2_8_24_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_6_9_1.F,v 1.1 2008-09-17 04:42:48 jh + OFFSET_ccsdt_lr_beta_4_5_1_1_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_8_29_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_8_29_1_1.F,v 1.1 2008-09-17 04:43:50 + ccsdt_lr_beta_2_9_12_2.F,v 1.1 2008-09-17 04:44:14 j + OFFSET_ccsdt_lr_beta_2_8_15_4_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_9_7_2_1.F,v 1.1 2008-09-17 04:46:4 + OFFSET_ccsdt_lr_beta_2_8_20_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_4_11_2.F,v 1.1 2008-09-17 04:45:13 j + ccsdt_lr_beta_4_3_5_1.F,v 1.1 2008-09-17 04:45:07 jh + ccsdt_lr_beta_4_3_3.F,v 1.1 2008-09-17 04:44:58 jham + ccsdt_lr_beta_4_4_25_3_1_1.F,v 1.1 2008-09-17 04:46: + ccsdt_lr_beta_4_4_18_2.F,v 1.1 2008-09-17 04:45:40 j + ccsdt_lr_beta_4_3_1_2_1.F,v 1.1 2008-09-17 04:44:54 + OFFSET_ccsdt_lr_beta_4_4_25_4_2_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_4_4_20_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_2_9_8_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_lr_beta_4_4_9_4_3_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_5_10_5_1.F,v 1.1 2008-09-17 04:42:08 + OFFSET_ccsdt_lr_beta_2_9_13_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_1_3_5.F,v 1.1 2008-09-17 04:41:35 jham + ccsdt_lr_beta_4_4_1_10.F,v 1.1 2008-09-17 04:45:43 j + ccsdt_lr_beta_4_3_3_6.F,v 1.1 2008-09-17 04:45:02 jh + OFFSET_ccsdt_lr_beta_2_2_9_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_5_15_4_1.F,v 1.1 2008-09-17 04:42:15 + ccsdt_lr_beta_2_8_31_3_1.F,v 1.1 2008-09-17 04:43:56 + ccsdt_lr_beta_4_4_19_2_1.F,v 1.1 2008-09-17 04:45:42 + OFFSET_ccsdt_lr_beta_4_4_18_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_4_3_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_lr_beta_2_9_1_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_8_22_3.F,v 1.1 2008-09-17 04:43:21 j + ccsdt_lr_beta_2_1_6.F,v 1.1 2008-09-17 04:41:50 jham + ccsdt_lr_beta_4_3_4_6_1.F,v 1.1 2008-09-17 04:45:06 + ccsdt_lr_beta_4_4_9_1_4_1.F,v 1.1 2008-09-17 04:46:3 + OFFSET_ccsdt_lr_beta_2_8_2_4_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_5_18_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_3.F,v 1.3 2008-09-17 19:23:55 jhammond + OFFSET_ccsdt_lr_beta_4_4_17_1_3_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_5_10.F,v 1.1 2008-09-17 04:42:06 jha + OFFSET_ccsdt_lr_beta_4_2_2_1_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_4_4_8_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_1.F,v 1.1 2008-09-17 04:45:10 jham + ccsdt_lr_beta_2_8_15_4.F,v 1.1 2008-09-17 04:42:59 j + ccsdt_lr_beta_2_5_11.F,v 1.1 2008-09-17 04:42:10 jha + ccsdt_lr_beta_2_8_22_1_3_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_2_5_15_3.F,v 1.1 2008-09-17 04:42:14 j + ccsdt_lr_beta_2_5_18_1_1.F,v 1.1 2008-09-17 04:42:20 + ccsdt_lr_beta_2_5_3_5.F,v 1.1 2008-09-17 04:42:24 jh + OFFSET_ccsdt_lr_beta_2_8_7_3_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_14.F,v 1.1 2008-09-17 04:45:18 jha + ccsdt_lr_beta_4_4_25_2_2.F,v 1.1 2008-09-17 04:46:13 + ccsdt_lr_beta_2_8_8.F,v 1.1 2008-09-17 04:44:08 jham + ccsdt_lr_beta_4_4_3_1_1.F,v 1.1 2008-09-17 04:46:23 + OFFSET_ccsdt_lr_beta_4_4_9_1_4_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_8_4_4_1.F,v 1.1 2008-09-17 04:44:04 + OFFSET_ccsdt_lr_beta_4_4_17_6_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_3_3_5_1.F,v 1.1 2008-09-17 04:45:01 + OFFSET_ccsdt_lr_beta_4_4_1_8_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_1_5.F,v 1.1 2008-09-17 04:45:52 jh + OFFSET_ccsdt_lr_beta_2_8_17_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_6_13_1.F,v 1.1 2008-09-17 04:42:33 j + ccsdt_lr_beta_2_8_28_1_3_2.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_4_4_5_3.F,v 1.1 2008-09-17 04:46:28 jh + ccsdt_lr_beta_2_8_22_1_4_2.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_2_2_9_2.F,v 1.1 2008-09-17 04:41:59 jh + OFFSET_ccsdt_lr_beta_2_1_1.F,v 1.1 2008-09-17 04:39: + ccsdt_lr_beta_2_9_11_2_1.F,v 1.1 2008-09-17 04:44:12 + ccsdt_lr_beta_2_8_9.F,v 1.1 2008-09-17 04:44:08 jham + OFFSET_ccsdt_lr_beta_4_4_17_4_4_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_2_8_22_7_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_2_2_1.F,v 1.1 2008-09-17 04:46:22 + ccsdt_lr_beta_2_2_4_1.F,v 1.1 2008-09-17 04:41:54 jh + ccsdt_lr_beta_2_6_1_1.F,v 1.1 2008-09-17 04:42:38 jh + OFFSET_ccsdt_lr_beta_2_4_3_1.F,v 1.1 2008-09-17 04:3 + OFFSET_ccsdt_lr_beta_2_5_8_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_3_3_1.F,v 1.1 2008-09-17 04:44:58 jh + ccsdt_lr_beta_4_4_25_3_2.F,v 1.1 2008-09-17 04:46:15 + OFFSET_ccsdt_lr_beta_4_2_6_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_5_1_3_1.F,v 1.1 2008-09-17 04:46:53 + OFFSET_ccsdt_lr_beta_2_8_13_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_33_2_1.F,v 1.1 2008-09-17 04:44:00 + ccsdt_lr_beta_4_4_17_9_2_2.F,v 1.1 2008-09-17 04:45: + OFFSET_ccsdt_lr_beta_4_4_17_9_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_3_6_1_1.F,v 1.1 2008-09-17 04:45:09 + ccsdt_lr_beta_2_9_6.F,v 1.1 2008-09-17 04:44:22 jham + ccsdt_lr_beta_2_6_7_3_2.F,v 1.1 2008-09-17 04:42:46 + OFFSET_ccsdt_lr_beta_2_6_3_1.F,v 1.1 2008-09-17 04:3 + OFFSET_ccsdt_lr_beta_1_2_1.F,v 1.1 2008-09-17 04:39: + OFFSET_ccsdt_lr_beta_4_4_1_8_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_5_3_5_1.F,v 1.1 2008-09-17 04:42:24 + OFFSET_ccsdt_lr_beta_2_5_10_5_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_4_22_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_25_6_2_1.F,v 1.1 2008-09-17 04:46: + ccsdt_lr_beta_2_6_13_2.F,v 1.1 2008-09-17 04:42:34 j + ccsdt_lr_beta_2_8_22_10.F,v 1.1 2008-09-17 04:43:16 + ccsdt_lr_beta_4_4_22_2.F,v 1.1 2008-09-17 04:46:05 j + OFFSET_ccsdt_lr_beta_4_4_1_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_2_4.F,v 1.1 2008-09-17 04:43:52 jh + ccsdt_lr_beta_4_4_9_10_2_1.F,v 1.1 2008-09-17 04:46: + ccsdt_lr_beta_4_5_2_2.F,v 1.1 2008-09-17 04:46:55 jh + ccsdt_lr_beta_2_5_7_1.F,v 1.1 2008-09-17 04:42:28 jh + OFFSET_ccsdt_lr_beta_2_8_21_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_27_1_1.F,v 1.1 2008-09-17 04:43:38 + ccsdt_lr_beta_3_1_5.F,v 1.1 2008-09-17 04:44:29 jham + ccsdt_lr_beta_2_8_21_1.F,v 1.1 2008-09-17 04:43:14 j + ccsdt_lr_beta_4_4_17_9_1_2.F,v 1.1 2008-09-17 04:45: + ccsdt_lr_beta_4_4_17_4_4_1.F,v 1.1 2008-09-17 04:45: + ccsdt_lr_beta_2_9_4.F,v 1.1 2008-09-17 04:44:20 jham + ccsdt_lr_beta_2_8_28_7.F,v 1.1 2008-09-17 04:43:47 j + ccsdt_lr_beta_4_4_9_8_2_1.F,v 1.1 2008-09-17 04:46:4 + ccsdt_lr_beta_2_8_4.F,v 1.1 2008-09-17 04:44:02 jham + ccsdt_lr_beta_4_4_1_4_3.F,v 1.1 2008-09-17 04:45:51 + ccsdt_lr_beta_4_4_24_2_1.F,v 1.1 2008-09-17 04:46:09 + ccsdt_lr_beta_4_4_21_4_1.F,v 1.1 2008-09-17 04:46:04 + OFFSET_ccsdt_lr_beta_2_8_1.F,v 1.1 2008-09-17 04:39: + OFFSET_ccsdt_lr_beta_2_5_15_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_1_3_4.F,v 1.1 2008-09-17 04:41:34 jham + ccsdt_lr_beta_2_9_7_1.F,v 1.1 2008-09-17 04:44:23 jh + ccsdt_lr_beta_3_1_2_1.F,v 1.1 2008-09-17 04:44:27 jh + ccsdt_lr_beta_4_4_5.F,v 1.1 2008-09-17 04:46:26 jham + OFFSET_ccsdt_lr_beta_2_6_13_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_1_3_5_2.F,v 1.1 2008-09-17 04:41:37 jh + ccsdt_lr_beta_2_8_18_2.F,v 1.1 2008-09-17 04:43:08 j + ccsdt_lr_beta_4_4_14_1.F,v 1.1 2008-09-17 04:45:18 j + OFFSET_ccsdt_lr_beta_2_6_1_3_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_8_14_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_4_4_17_4_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_4_19_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_4_25_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_8_31_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_8_33_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_1_3_2_1.F,v 1.1 2008-09-17 04:44:40 + OFFSET_ccsdt_lr_beta_4_4_17_8_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_6_12_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_5_2_3_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_22_10_2.F,v 1.1 2008-09-17 04:43:1 + OFFSET_ccsdt_lr_beta_4_4_3_2_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_1_3_6_1.F,v 1.1 2008-09-17 04:3 + OFFSET_ccsdt_lr_beta_4_4_9_4_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_4_4_5_4_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_22_1.F,v 1.1 2008-09-17 04:43:16 j + OFFSET_ccsdt_lr_beta_2_2_5_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_4_21_2.F,v 1.1 2008-09-17 04:46:02 j + ccsdt_lr_beta_4_4_8_1.F,v 1.1 2008-09-17 04:46:33 jh + ccsdt_lr_beta_2_8_26_2.F,v 1.1 2008-09-17 04:43:37 j + OFFSET_ccsdt_lr_beta_2_8_22_7_1_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_2_6_1_4_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_22_1_4.F,v 1.1 2008-09-17 04:43:19 + ccsdt_lr_beta_2_2_9_2_1.F,v 1.1 2008-09-17 04:41:59 + OFFSET_ccsdt_lr_beta_2_8_22_8_1_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_4_4_9_7_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_4_4_1_4_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_1_9_1_2.F,v 1.1 2008-09-17 04:45:5 + OFFSET_ccsdt_lr_beta_4_4_4_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_31_2.F,v 1.1 2008-09-17 04:43:55 j + OFFSET_ccsdt_lr_beta_2_8_26_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_4_12_2_1.F,v 1.1 2008-09-17 04:45:15 + ccsdt_lr_beta_2_5_10_7_1.F,v 1.1 2008-09-17 04:42:10 + OFFSET_ccsdt_lr_beta_4_4_2_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_19.F,v 1.1 2008-09-17 04:45:41 jha + ccsdt_lr_beta_4_4_5_3_1.F,v 1.1 2008-09-17 04:46:28 + ccsdt_lr_beta_4_4_8_2_1.F,v 1.1 2008-09-17 04:46:34 + OFFSET_ccsdt_lr_beta_4_2_3_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_8_23_2.F,v 1.1 2008-09-17 04:43:31 j + OFFSET_ccsdt_lr_beta_4_4_5_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_5_1_1_1.F,v 1.1 2008-09-17 04:46:51 + ccsdt_lr_beta_4_4_16.F,v 1.1 2008-09-17 04:45:21 jha + ccsdt_lr_beta_2_8_22_1_3_2.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_2_8_28_3.F,v 1.1 2008-09-17 04:43:43 j + ccsdt_lr_beta_2_5_9.F,v 1.1 2008-09-17 04:42:29 jham + OFFSET_ccsdt_lr_beta_2_5_5_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_9_2.F,v 1.1 2008-09-17 04:44:19 jham + ccsdt_lr_beta_4_3_6_2_1.F,v 1.1 2008-09-17 04:45:09 + ccsdt_lr_beta_2_5_10_2_1.F,v 1.1 2008-09-17 04:42:07 + OFFSET_ccsdt_lr_beta_2_6_15_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_4_6_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_1_5.F,v 1.1 2008-09-17 04:41:49 jham + OFFSET_ccsdt_lr_beta_2_8_22_10_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_2_2_4_4_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_8_23_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_8_15_3.F,v 1.1 2008-09-17 04:42:58 j + ccsdt_lr_beta_2_5_15_5_1.F,v 1.1 2008-09-17 04:42:15 + ccsdt_lr_beta_4_3_4.F,v 1.1 2008-09-17 04:45:02 jham + ccsdt_lr_beta_2_8_32_2_1.F,v 1.1 2008-09-17 04:43:59 + ccsdt_lr_beta_4_4_17_1_3_1.F,v 1.1 2008-09-17 04:45: + ccsdt_lr_beta_2_5_10_5.F,v 1.1 2008-09-17 04:42:08 j + ccsdt_lr_beta_4_5_3_3.F,v 1.1 2008-09-17 04:46:58 jh + ccsdt_lr_beta_3_1_6_1.F,v 1.1 2008-09-17 04:44:30 jh + OFFSET_ccsdt_lr_beta_4_4_1_1_3_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_4_4_9_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_9_10.F,v 1.1 2008-09-17 04:46:35 j + ccsdt_lr_beta_4_3_5_2.F,v 1.1 2008-09-17 04:45:07 jh + OFFSET_ccsdt_lr_beta_2_6_7_4_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_15_6_1.F,v 1.1 2008-09-17 04:43:02 + ccsdt_lr_beta_4_2_4_2.F,v 1.1 2008-09-17 04:44:48 jh + OFFSET_ccsdt_lr_beta_2_8_25_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_3_1_4_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_6_1.F,v 1.1 2008-09-17 04:42:30 jham + OFFSET_ccsdt_lr_beta_2_9_12_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_4_4_2_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_26_2_1.F,v 1.1 2008-09-17 04:43:38 + ccsdt_lr_beta_1_3_6_1.F,v 1.1 2008-09-17 04:41:37 jh + ccsdt_lr_beta_2_8_20_2.F,v 1.1 2008-09-17 04:43:14 j + OFFSET_ccsdt_lr_beta_4_2_1_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_22_4_4.F,v 1.1 2008-09-17 04:43:23 + OFFSET_ccsdt_lr_beta_2_5_16_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_2_3_2_1.F,v 1.1 2008-09-17 04:44:46 + ccsdt_lr_beta_4_3_1_1_1.F,v 1.1 2008-09-17 04:44:53 + OFFSET_ccsdt_lr_beta_2_6_9_1.F,v 1.1 2008-09-17 04:3 + OFFSET_ccsdt_lr_beta_2_8_15_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_2_2_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_6_4_1_2.F,v 1.1 2008-09-17 04:42:43 + ccsdt_lr_beta_2_6_11_1.F,v 1.1 2008-09-17 04:42:31 j + ccsdt_lr_beta_1_1.F,v 1.1 2008-09-17 04:41:30 jhammo + ccsdt_lr_beta_4_4_17_1.F,v 1.1 2008-09-17 04:45:23 j + ccsdt_lr_beta_2_8_28_5.F,v 1.1 2008-09-17 04:43:46 j + ccsdt_lr_beta_4_4_23_2_1.F,v 1.1 2008-09-17 04:46:07 + ccsdt_lr_beta_2_9_11_4.F,v 1.1 2008-09-17 04:44:13 j + ccsdt_lr_beta_2_8_25_4_1.F,v 1.1 2008-09-17 04:43:36 + ccsdt_lr_beta_2_8_22_7_2.F,v 1.1 2008-09-17 04:43:26 + ccsdt_lr_beta_2_8_18_1_1.F,v 1.1 2008-09-17 04:43:08 + ccsdt_lr_beta_4_4_25_6_1_1.F,v 1.1 2008-09-17 04:46: + OFFSET_ccsdt_lr_beta_4_4_10_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_2_9_1_1.F,v 1.1 2008-09-17 04:41:59 + OFFSET_ccsdt_lr_beta_4_4_9_8_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_2_3_1.F,v 1.1 2008-09-17 04:41:54 jh + OFFSET_ccsdt_lr_beta_4_4_25_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_1_5_1.F,v 1.1 2008-09-17 04:41:49 jh + OFFSET_ccsdt_lr_beta_4_3_6_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_2_5.F,v 1.1 2008-09-17 04:41:56 jham + OFFSET_ccsdt_lr_beta_2_2_3_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_4_21_2_1.F,v 1.1 2008-09-17 04:46:02 + ccsdt_lr_beta_2_7_1_1.F,v 1.1 2008-09-17 04:42:49 jh + ccsdt_lr_beta_2_8_32_1_1.F,v 1.1 2008-09-17 04:43:58 + OFFSET_ccsdt_lr_beta_4_4_11_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_8_28_5_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_9_2_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_lr_beta_2_8_15_4_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_5_3_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_lr_beta_4_4_16_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_6_13_1_2.F,v 1.1 2008-09-17 04:42:34 + OFFSET_ccsdt_lr_beta_4_4_5_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_3_1_3_1.F,v 1.1 2008-09-17 04:44:54 + ccsdt_lr_beta_3_1_4.F,v 1.1 2008-09-17 04:44:28 jham + ccsdt_lr_beta_4_4_13_3.F,v 1.1 2008-09-17 04:45:17 j + OFFSET_ccsdt_lr_beta_2_8_17_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_1_3_4_2.F,v 1.1 2008-09-17 04:41:35 jh + ccsdt_lr_beta_4_3_1.F,v 1.1 2008-09-17 04:44:52 jham + OFFSET_ccsdt_lr_beta_2_8_19_4_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_22_2_1.F,v 1.1 2008-09-17 04:43:20 + OFFSET_ccsdt_lr_beta_2_3_4_1.F,v 1.1 2008-09-17 04:3 + OFFSET_ccsdt_lr_beta_2_9_5_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_8_1_1.F,v 1.1 2008-09-17 04:46:33 + OFFSET_ccsdt_lr_beta_4_2_6_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_6_4_1_1.F,v 1.1 2008-09-17 04:42:42 + ccsdt_lr_beta_2_8_28_4_2.F,v 1.1 2008-09-17 04:43:44 + ccsdt_lr_beta_4_2_5_1_1.F,v 1.1 2008-09-17 04:44:49 + ccsdt_lr_beta_4_4_13_2.F,v 1.1 2008-09-17 04:45:16 j + ccsdt_lr_beta_4_1_3.F,v 1.1 2008-09-17 04:44:39 jham + ccsdt_lr_beta_4_3_4_4_1.F,v 1.1 2008-09-17 04:45:05 + ccsdt_lr_beta_4_4_6_1.F,v 1.1 2008-09-17 04:46:29 jh + ccsdt_lr_beta_2_8_19_3.F,v 1.1 2008-09-17 04:43:11 j + ccsdt_lr_beta_2_8_21_2.F,v 1.1 2008-09-17 04:43:15 j + OFFSET_ccsdt_lr_beta_4_3_5_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_lr_beta_4_5_3_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_5_3_7.F,v 1.1 2008-09-17 04:42:25 jh + OFFSET_ccsdt_lr_beta_4_4_9_8_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_8_15_1_3_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_1_3_1.F,v 1.1 2008-09-17 04:41:48 jh + ccsdt_lr_beta_4_2.F,v 1.1 2008-09-17 04:44:40 jhammo + ccsdt_lr_beta_2_8_15_1.F,v 1.1 2008-09-17 04:42:55 j + ccsdt_lr_beta_4_3_1_5_1.F,v 1.1 2008-09-17 04:44:56 + ccsdt_lr_beta_4_4_11_2_1.F,v 1.1 2008-09-17 04:45:13 + ccsdt_lr_beta_2_5_15_2_1.F,v 1.1 2008-09-17 04:42:14 + ccsdt_lr_beta_4_4_16_1_1.F,v 1.1 2008-09-17 04:45:22 + ccsdt_lr_beta_2_6_7_4.F,v 1.1 2008-09-17 04:42:46 jh + ccsdt_lr_beta_2_5_8.F,v 1.1 2008-09-17 04:42:28 jham + OFFSET_ccsdt_lr_beta_2_8_15_6_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_6_1_3_1.F,v 1.1 2008-09-17 04:42:39 + ccsdt_lr_beta_4_4_18.F,v 1.1 2008-09-17 04:45:39 jha + ccsdt_lr_beta_4_4_25_5_2_1.F,v 1.1 2008-09-17 04:46: + OFFSET_ccsdt_lr_beta_2_5_12_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_2_1_3.F,v 1.1 2008-09-17 04:41:52 jh + ccsdt_lr_beta_2_5_3_3_1.F,v 1.1 2008-09-17 04:42:23 + OFFSET_ccsdt_lr_beta_4_3_3_2_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_4_3_1_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_2_3.F,v 1.1 2008-09-17 04:43:51 jh + ccsdt_lr_beta_4_4_25_2_1_1.F,v 1.1 2008-09-17 04:46: + ccsdt_lr_beta_2_8_28_1_3_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_2_5_4_1.F,v 1.1 2008-09-17 04:42:26 jh + ccsdt_lr_beta_2_8_30_2.F,v 1.1 2008-09-17 04:43:54 j + OFFSET_ccsdt_lr_beta_2_8_25_4_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_17_4_3_1.F,v 1.1 2008-09-17 04:45: + ccsdt_lr_beta_4_3_3_5.F,v 1.1 2008-09-17 04:45:01 jh + OFFSET_ccsdt_lr_beta_2_9_9_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_1_1_4.F,v 1.1 2008-09-17 04:45:47 + ccsdt_lr_beta_4_4_1_3.F,v 1.1 2008-09-17 04:45:49 jh + ccsdt_lr_beta_4_2_6.F,v 1.1 2008-09-17 04:44:50 jham + OFFSET_ccsdt_lr_beta_2_2_1_4_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_22_1_4_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_4_4_1_1.F,v 1.1 2008-09-17 04:45:43 jh + ccsdt_lr_beta_4_4_25_2_1.F,v 1.1 2008-09-17 04:46:12 + ccsdt_lr_beta_4_4_1_1_4_1.F,v 1.1 2008-09-17 04:45:4 + ccsdt_lr_beta_2_8_15_8_2.F,v 1.1 2008-09-17 04:43:04 + ccsdt_lr_beta_2_5_3_3.F,v 1.1 2008-09-17 04:42:23 jh + OFFSET_ccsdt_lr_beta_4_2_6_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_20_1.F,v 1.1 2008-09-17 04:43:13 j + ccsdt_lr_beta_4_2_3_2.F,v 1.1 2008-09-17 04:44:46 jh + ccsdt_lr_beta_2_8_4_2.F,v 1.1 2008-09-17 04:44:03 jh + OFFSET_ccsdt_lr_beta_4_4_1_7_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_4_4_9_7_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_6_13_2_1.F,v 1.1 2008-09-17 04:42:35 + ccsdt_lr_beta_4_4_19_2.F,v 1.1 2008-09-17 04:45:42 j + ccsdt_lr_beta_4_4_17_1_1.F,v 1.1 2008-09-17 04:45:25 + ccsdt_lr_beta_2_9_12_4_1.F,v 1.1 2008-09-17 04:44:16 + OFFSET_ccsdt_lr_beta_2_8_22_6_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_30_1.F,v 1.1 2008-09-17 04:43:53 j + ccsdt_lr_beta_4_4_9_6.F,v 1.1 2008-09-17 04:46:44 jh + ccsdt_lr_beta_1_3_3_2.F,v 1.1 2008-09-17 04:41:33 jh + OFFSET_ccsdt_lr_beta_4_4_17_10_2_1.F,v 1.1 2008-09-1 + OFFSET_ccsdt_lr_beta_4_1_3_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_8_31_3.F,v 1.1 2008-09-17 04:43:56 j + ccsdt_lr_beta_4_4_3.F,v 1.1 2008-09-17 04:46:23 jham + ccsdt_lr_beta_2_9_12_3.F,v 1.1 2008-09-17 04:44:15 j + ccsdt_lr_beta_4_4_1_4_3_2.F,v 1.1 2008-09-17 04:45:5 + ccsdt_lr_beta_4_4_4_2.F,v 1.1 2008-09-17 04:46:25 jh + OFFSET_ccsdt_lr_beta_4_4_9_10_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_5_2_1_1.F,v 1.1 2008-09-17 04:46:54 + ccsdt_lr_beta_2_8_17_2.F,v 1.1 2008-09-17 04:43:07 j + ccsdt_lr_beta_2_5_9_1.F,v 1.1 2008-09-17 04:42:29 jh + ccsdt_lr_beta_2_5_15_4.F,v 1.1 2008-09-17 04:42:14 j + OFFSET_ccsdt_lr_beta_2_1_1_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_8_2_2.F,v 1.1 2008-09-17 04:43:51 jh + OFFSET_ccsdt_lr_beta_2_5_1_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_4_9_8_2_2.F,v 1.1 2008-09-17 04:46:4 + ccsdt_lr_beta_2_8_17_2_1.F,v 1.1 2008-09-17 04:43:07 + OFFSET_ccsdt_lr_beta_2_8_22_9_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_7_2_1.F,v 1.1 2008-09-17 04:42:50 jh + ccsdt_lr_beta_2_9_13_3_1.F,v 1.1 2008-09-17 04:44:18 + ccsdt_lr_beta_2_8_25_2.F,v 1.1 2008-09-17 04:43:35 j + OFFSET_ccsdt_lr_beta_4_4_16_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_2_9.F,v 1.1 2008-09-17 04:41:58 jham + ccsdt_lr_beta_4_1_3_1_1.F,v 1.1 2008-09-17 04:44:39 + OFFSET_ccsdt_lr_beta_2_8_30_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_9_11_3.F,v 1.1 2008-09-17 04:44:12 j + ccsdt_lr_beta_2_8_10_1.F,v 1.1 2008-09-17 04:42:51 j + ccsdt_lr_beta_2_6_12_1.F,v 1.1 2008-09-17 04:42:32 j + OFFSET_ccsdt_lr_beta_4_4_22_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_8_22_1_1.F,v 1.1 2008-09-17 04:43:18 + ccsdt_lr_beta_4_4_9_1_1.F,v 1.1 2008-09-17 04:46:36 + ccsdt_lr_beta_4_4_9_8_1_2.F,v 1.1 2008-09-17 04:46:4 + OFFSET_ccsdt_lr_beta_2_8_6_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_4_1.F,v 1.1 2008-09-17 04:46:25 jh + OFFSET_ccsdt_lr_beta_4_3_1_6_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_10_2.F,v 1.1 2008-09-17 04:45:11 j + ccsdt_lr_beta_4_4_20.F,v 1.1 2008-09-17 04:45:59 jha + OFFSET_ccsdt_lr_beta_2_5_16_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_3_1.F,v 1.1 2008-09-17 04:46:23 jh + ccsdt_lr_beta_2_8_34_1.F,v 1.1 2008-09-17 04:44:01 j + ccsdt_lr_beta_2_5_14.F,v 1.1 2008-09-17 04:42:12 jha + ccsdt_lr_beta_2_5_18_2.F,v 1.1 2008-09-17 04:42:20 j + ccsdt_lr_beta_4_4_5_4_1.F,v 1.1 2008-09-17 04:46:29 + ccsdt_lr_beta_2_2_9_1.F,v 1.1 2008-09-17 04:41:58 jh + ccsdt_lr_beta_2_6_11.F,v 1.1 2008-09-17 04:42:31 jha + ccsdt_lr_beta_2_6_1_2.F,v 1.1 2008-09-17 04:42:38 jh + ccsdt_lr_beta_2_6_15.F,v 1.1 2008-09-17 04:42:37 jha + ccsdt_lr_beta_4_4_21_3.F,v 1.1 2008-09-17 04:46:03 j + OFFSET_ccsdt_lr_beta_2_8_22_8_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_8_22_7_2_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_2_8_23.F,v 1.1 2008-09-17 04:43:31 jha + ccsdt_lr_beta_4_4_4_1_1.F,v 1.1 2008-09-17 04:46:25 + OFFSET_ccsdt_lr_beta_2_8_22_4_3_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_4_4_25_1_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_17_2.F,v 1.1 2008-09-17 04:45:28 j + ccsdt_lr_beta_2_1_1_1.F,v 1.1 2008-09-17 04:41:45 jh + ccsdt_lr_beta_4_4_1_1_2_1.F,v 1.1 2008-09-17 04:45:4 + ccsdt_lr_beta_2_1_4_1.F,v 1.1 2008-09-17 04:41:48 jh + OFFSET_ccsdt_lr_beta_2_1_6_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_4_9_9_2.F,v 1.1 2008-09-17 04:46:50 + ccsdt_lr_beta_2_4_3.F,v 1.1 2008-09-17 04:42:04 jham + OFFSET_ccsdt_lr_beta_2_6_4_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_2_6_1.F,v 1.1 2008-09-17 04:44:51 jh + ccsdt_lr_beta_4_4_1_1_1.F,v 1.1 2008-09-17 04:45:45 + ccsdt_lr_beta_4_4_1_7_2.F,v 1.1 2008-09-17 04:45:54 + OFFSET_ccsdt_lr_beta_4_4_22_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_5_13.F,v 1.1 2008-09-17 04:42:11 jha + OFFSET_ccsdt_lr_beta_4_4_25_2_2_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_2_5_15_3_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_9_10_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_4_25_3_1_2.F,v 1.1 2008-09-17 04:46: + ccsdt_lr_beta_4_3_1_1.F,v 1.1 2008-09-17 04:44:53 jh + ccsdt_lr_beta_2_8_33_1.F,v 1.1 2008-09-17 04:43:59 j + ccsdt_lr_beta_4_4_25_5.F,v 1.1 2008-09-17 04:46:17 j + ccsdt_lr_beta_4_4_19_1_1.F,v 1.1 2008-09-17 04:45:42 + ccsdt_lr_beta_4_4_25_3.F,v 1.1 2008-09-17 04:46:13 j + ccsdt_lr_beta_4_3_1_3.F,v 1.1 2008-09-17 04:44:54 jh + ccsdt_lr_beta_2_9_1.F,v 1.1 2008-09-17 04:44:09 jham + OFFSET_ccsdt_lr_beta_2_8_19_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_8_15_7_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_3_2_1.F,v 1.1 2008-09-17 04:46:24 + ccsdt_lr_beta_2_9_13_4.F,v 1.1 2008-09-17 04:44:18 j + OFFSET_ccsdt_lr_beta_4_5_2_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_8_6.F,v 1.1 2008-09-17 04:44:05 jham + ccsdt_lr_beta_4_4_1_8_1.F,v 1.1 2008-09-17 04:45:55 + ccsdt_lr_beta_2_2_1_3_1.F,v 1.1 2008-09-17 04:41:52 + OFFSET_ccsdt_lr_beta_4_3_5_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_2_5_1.F,v 1.1 2008-09-17 04:41:56 jh + ccsdt_lr_beta_2_8_19_1_1.F,v 1.1 2008-09-17 04:43:10 + ccsdt_lr_beta_4_3_4_1.F,v 1.1 2008-09-17 04:45:03 jh + ccsdt_lr_beta_2_3_2_1.F,v 1.1 2008-09-17 04:42:01 jh + OFFSET_ccsdt_lr_beta_2_8_23_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_1_1_3.F,v 1.1 2008-09-17 04:45:46 + ccsdt_lr_beta_2_9.F,v 1.1 2008-09-17 04:44:09 jhammo + ccsdt_lr_beta_4_4_1_9.F,v 1.1 2008-09-17 04:45:57 jh + OFFSET_ccsdt_lr_beta_2_5_3_4_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_22_4_2.F,v 1.1 2008-09-17 04:43:22 + OFFSET_ccsdt_lr_beta_2_5_2_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_5_15.F,v 1.1 2008-09-17 04:42:12 jha + ccsdt_lr_beta_2_6_13_2_2.F,v 1.1 2008-09-17 04:42:35 + ccsdt_lr_beta_2_8_22_7_1_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_4_4_14_2_1.F,v 1.1 2008-09-17 04:45:19 + ccsdt_lr_beta_2_8_22_9_2.F,v 1.1 2008-09-17 04:43:30 + ccsdt_lr_beta_2_9_11_4_1.F,v 1.1 2008-09-17 04:44:13 + OFFSET_ccsdt_lr_beta_4_4_1_10_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_6_12.F,v 1.1 2008-09-17 04:42:31 jha + OFFSET_ccsdt_lr_beta_4_4_1_4_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_5_1.F,v 1.1 2008-09-17 04:46:51 jham + OFFSET_ccsdt_lr_beta_2_5_14_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_4_17_8_2.F,v 1.1 2008-09-17 04:45:36 + OFFSET_ccsdt_lr_beta_2_8_25_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_8_18_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_4_23_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_3_1_6_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_3_1_1_1.F,v 1.1 2008-09-17 04:44:25 jh + OFFSET_ccsdt_lr_beta_4_4_1_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_lr_beta_2_8_23_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_10.F,v 1.1 2008-09-17 04:42:50 jha + ccsdt_lr_beta_2_8_7_3.F,v 1.1 2008-09-17 04:44:07 jh + ccsdt_lr_beta_4_5_1_2_1.F,v 1.1 2008-09-17 04:46:52 + ccsdt_lr_beta_2_8_28_1_2.F,v 1.1 2008-09-17 04:43:40 + ccsdt_lr_beta_4_4_25_1_2.F,v 1.1 2008-09-17 04:46:11 + ccsdt_lr_beta_2_6_12_2.F,v 1.1 2008-09-17 04:42:32 j + ccsdt_lr_beta_2_8_27_2.F,v 1.1 2008-09-17 04:43:39 j + ccsdt_lr_beta_1_3_7_1.F,v 1.1 2008-09-17 04:41:38 jh + ccsdt_lr_beta_4_4_17_10_2.F,v 1.1 2008-09-17 04:45:2 + ccsdt_lr_beta_1_1_3.F,v 1.1 2008-09-17 04:41:31 jham + ccsdt_lr_beta_4_3_4_2.F,v 1.1 2008-09-17 04:45:03 jh + ccsdt_lr_beta_2_5_16_1_1.F,v 1.1 2008-09-17 04:42:17 + ccsdt_lr_beta_2_8_28_5_1.F,v 1.1 2008-09-17 04:43:46 + ccsdt_lr_beta_2_8_15_1_3.F,v 1.1 2008-09-17 04:42:56 + ccsdt_lr_beta_2_8_28_7_1_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_2_4_4_1.F,v 1.1 2008-09-17 04:42:05 jh + ccsdt_lr_beta_4_2_6_2_1.F,v 1.1 2008-09-17 04:44:52 + ccsdt_lr_beta_4_4_25_5_2_2.F,v 1.1 2008-09-17 04:46: + OFFSET_ccsdt_lr_beta_4_4_19_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_4_2_4_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_2.F,v 1.1 2008-09-17 04:45:59 jham + ccsdt_lr_beta_2_8_25_1.F,v 1.1 2008-09-17 04:43:34 j + ccsdt_lr_beta_2_5_10_3.F,v 1.1 2008-09-17 04:42:07 j + ccsdt_lr_beta_4_4_23.F,v 1.1 2008-09-17 04:46:06 jha + ccsdt_lr_beta_2_6_15_1_1.F,v 1.1 2008-09-17 04:42:37 + ccsdt_lr_beta_3_1_3_2.F,v 1.1 2008-09-17 04:44:28 jh + ccsdt_lr_beta_4_2_2.F,v 1.1 2008-09-17 04:44:43 jham + OFFSET_ccsdt_lr_beta_2_5_3_6_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_6_14_2_1.F,v 1.1 2008-09-17 04:42:36 + ccsdt_lr_beta_4_4_13_1_1.F,v 1.1 2008-09-17 04:45:16 + ccsdt_lr_beta_2_8_28_8_1.F,v 1.1 2008-09-17 04:43:49 + OFFSET_ccsdt_lr_beta_2_1_3_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_4_7_2_1.F,v 1.1 2008-09-17 04:46:32 + ccsdt_lr_beta_2_5_3_4_1.F,v 1.1 2008-09-17 04:42:24 + OFFSET_ccsdt_lr_beta_4_3_1_1_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_4_4_21_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_7_2_1.F,v 1.1 2008-09-17 04:44:07 + ccsdt_lr_beta_2_8_25_4.F,v 1.1 2008-09-17 04:43:36 j + OFFSET_ccsdt_lr_beta_4_5_1_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_8_28_1_3.F,v 1.1 2008-09-17 04:43:41 + OFFSET_ccsdt_lr_beta_2_8_17_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_8_22_8_2_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_4_2_6_1_1.F,v 1.1 2008-09-17 04:44:51 + ccsdt_lr_beta_2_1_1_2.F,v 1.1 2008-09-17 04:41:46 jh + ccsdt_lr_beta_4_4_9_1_4.F,v 1.1 2008-09-17 04:46:38 + OFFSET_ccsdt_lr_beta_2_8_31_4_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_3_1_6.F,v 1.1 2008-09-17 04:44:30 jham + ccsdt_lr_beta_4_4_17_4_3_2.F,v 1.1 2008-09-17 04:45: + OFFSET_ccsdt_lr_beta_2_8_22_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_3_3_3.F,v 1.1 2008-09-17 04:45:00 jh + ccsdt_lr_beta_4_4_20_2.F,v 1.1 2008-09-17 04:46:00 j + ccsdt_lr_beta_2_8_15_4_2.F,v 1.1 2008-09-17 04:42:59 + OFFSET_ccsdt_lr_beta_2_8_29_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_9_13_4_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_5_1_1.F,v 1.1 2008-09-17 04:46:51 jh + ccsdt_lr_beta_2_8_32.F,v 1.1 2008-09-17 04:43:57 jha + OFFSET_ccsdt_lr_beta_4_4_25_5_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_9_12_3_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_4_17_7_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_5_3_2.F,v 1.1 2008-09-17 04:42:22 jh + ccsdt_lr_beta_2_6_7_4_1.F,v 1.1 2008-09-17 04:42:46 + ccsdt_lr_beta_4_4_9_7_1.F,v 1.1 2008-09-17 04:46:45 + OFFSET_ccsdt_lr_beta_2_8_31_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_8_22_8_2_2.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_4_4_9_10_1_1.F,v 1.1 2008-09-17 04:46: + ccsdt_lr_beta_2_9_13.F,v 1.1 2008-09-17 04:44:16 jha + ccsdt_lr_beta_2_6_7_3.F,v 1.1 2008-09-17 04:42:45 jh + ccsdt_lr_beta_2_8_1_1.F,v 1.1 2008-09-17 04:43:12 jh + ccsdt_lr_beta_4_4_17_8.F,v 1.1 2008-09-17 04:45:35 j + ccsdt_lr_beta_2_8_29_2.F,v 1.1 2008-09-17 04:43:50 j + ccsdt_lr_beta_2_2_1_4_1.F,v 1.1 2008-09-17 04:41:52 + ccsdt_lr_beta_2_8_15_6.F,v 1.1 2008-09-17 04:43:01 j + OFFSET_ccsdt_lr_beta_4_4_25_5_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_17_9_1.F,v 1.1 2008-09-17 04:45:37 + OFFSET_ccsdt_lr_beta_2_6_7_3_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_4_4_21_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_2_8_1.F,v 1.1 2008-09-17 04:3 + OFFSET_ccsdt_lr_beta_2_8_28_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_26_1.F,v 1.1 2008-09-17 04:43:37 j + ccsdt_lr_beta_2_6.F,v 1.1 2008-09-17 04:42:30 jhammo + ccsdt_lr_beta_2_6_14_1.F,v 1.1 2008-09-17 04:42:35 j + OFFSET_ccsdt_lr_beta_4_4_10_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_13_3_1.F,v 1.1 2008-09-17 04:42:54 + OFFSET_ccsdt_lr_beta_2_8_13_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_9_4_1.F,v 1.1 2008-09-17 04:44:21 jh + OFFSET_ccsdt_lr_beta_4_2_4_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_17_8_1.F,v 1.1 2008-09-17 04:45:36 + OFFSET_ccsdt_lr_beta_4_4_25_6_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_1_8_2_1.F,v 1.1 2008-09-17 04:45:5 + ccsdt_lr_beta_2_6_12_2_1.F,v 1.1 2008-09-17 04:42:33 + ccsdt_lr_beta_2_5_15_5.F,v 1.1 2008-09-17 04:42:15 j + ccsdt_lr_beta_2_5_3_6.F,v 1.1 2008-09-17 04:42:24 jh + ccsdt_lr_beta_1_3_3_1.F,v 1.1 2008-09-17 04:41:33 jh + ccsdt_lr_beta_4_4_9_2.F,v 1.1 2008-09-17 04:46:39 jh + OFFSET_ccsdt_lr_beta_2_5_17_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_4_4_25_1_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_8_28.F,v 1.1 2008-09-17 04:43:39 jha + OFFSET_ccsdt_lr_beta_2_8_24_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_1_3_3_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_9_13_3.F,v 1.1 2008-09-17 04:44:18 j + ccsdt_lr_beta_2_8_7.F,v 1.1 2008-09-17 04:44:06 jham + ccsdt_lr_beta_2_5_3_4.F,v 1.1 2008-09-17 04:42:23 jh + ccsdt_lr_beta_2_8_19_2.F,v 1.1 2008-09-17 04:43:10 j + OFFSET_ccsdt_lr_beta_2_3_1_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_8_34.F,v 1.1 2008-09-17 04:44:00 jha + ccsdt_lr_beta_2_8_25_3.F,v 1.1 2008-09-17 04:43:35 j + OFFSET_ccsdt_lr_beta_2_6_6_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_4_1_4_2_1.F,v 1.1 2008-09-17 04:45:5 + ccsdt_lr_beta_2_8_26_1_1.F,v 1.1 2008-09-17 04:43:37 + OFFSET_ccsdt_lr_beta_4_1_2_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_3_3_3_1.F,v 1.1 2008-09-17 04:45:00 + ccsdt_lr_beta_2_6_12_1_1.F,v 1.1 2008-09-17 04:42:32 + ccsdt_lr_beta_2_8_5.F,v 1.1 2008-09-17 04:44:04 jham + OFFSET_ccsdt_lr_beta_4_1_2_2_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_8_22_1_4_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_12_2.F,v 1.1 2008-09-17 04:45:14 j + OFFSET_ccsdt_lr_beta_4_3_4_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_lr_beta_4_3_1_3_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_8_28_8_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_22_8_1_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_2_8_31_4.F,v 1.1 2008-09-17 04:43:57 j + OFFSET_ccsdt_lr_beta_2_5_18_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_2_8_5_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_24_2.F,v 1.1 2008-09-17 04:46:08 j + ccsdt_lr_beta_2_8_22_6.F,v 1.1 2008-09-17 04:43:25 j + OFFSET_ccsdt_lr_beta_2_8_28_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_22_6_1.F,v 1.1 2008-09-17 04:43:25 + ccsdt_lr_beta_2_8_13_2_1.F,v 1.1 2008-09-17 04:42:53 + ccsdt_lr_beta_4_4_11.F,v 1.1 2008-09-17 04:45:12 jha + ccsdt_lr_beta_4_4_17_9_1_1.F,v 1.1 2008-09-17 04:45: + OFFSET_ccsdt_lr_beta_2_9_3_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_8_13_2.F,v 1.1 2008-09-17 04:42:53 j + ccsdt_lr_beta_2_8_28_6_1.F,v 1.1 2008-09-17 04:43:46 + ccsdt_lr_beta_2_5_18.F,v 1.1 2008-09-17 04:42:19 jha + ccsdt_lr_beta_4_4_7_2.F,v 1.1 2008-09-17 04:46:32 jh + ccsdt_lr_beta_2_5_16_1.F,v 1.1 2008-09-17 04:42:16 j + ccsdt_lr_beta_2_1_5_2.F,v 1.1 2008-09-17 04:41:49 jh + ccsdt_lr_beta_2_8_15_8_1.F,v 1.1 2008-09-17 04:43:03 + ccsdt_lr_beta_4_5_2_4.F,v 1.1 2008-09-17 04:46:56 jh + ccsdt_lr_beta_2_8_15_8.F,v 1.1 2008-09-17 04:43:03 j + OFFSET_ccsdt_lr_beta_4_2_5_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_1_3_7.F,v 1.1 2008-09-17 04:41:37 jham + ccsdt_lr_beta_4_4_21_1.F,v 1.1 2008-09-17 04:46:01 j + ccsdt_lr_beta_2_8_22_4.F,v 1.1 2008-09-17 04:43:21 j + OFFSET_ccsdt_lr_beta_2_8_19_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_8_33.F,v 1.1 2008-09-17 04:43:59 jha + OFFSET_ccsdt_lr_beta_2_5_3_7_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_15_2_1.F,v 1.1 2008-09-17 04:45:21 + ccsdt_lr_beta_4_3_4_2_1.F,v 1.1 2008-09-17 04:45:03 + OFFSET_ccsdt_lr_beta_2_9_4_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_lr_beta_2_9_13_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_10_2_1.F,v 1.1 2008-09-17 04:45:11 + ccsdt_lr_beta_1.F,v 1.3 2008-09-17 19:23:53 jhammond + OFFSET_ccsdt_lr_beta_4_1_3_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_3_1_5_1.F,v 1.1 2008-09-17 04:44:29 jh + OFFSET_ccsdt_lr_beta_4_4_12_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_5_1_3_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_8_2_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_lr_beta_2_5_10_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_2.F,v 1.1 2008-09-17 04:41:50 jhammo + ccsdt_lr_beta_4_4_1_10_2.F,v 1.1 2008-09-17 04:45:44 + ccsdt_lr_beta_2_7_1.F,v 1.1 2008-09-17 04:42:49 jham + ccsdt_lr_beta_2.F,v 1.3 2008-09-17 19:23:54 jhammond + OFFSET_ccsdt_lr_beta_4_5_3_4_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_25_5_2.F,v 1.1 2008-09-17 04:46:19 + OFFSET_ccsdt_lr_beta_2_8_25_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_2_2_4_3_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_6_7_3_1.F,v 1.1 2008-09-17 04:42:45 + ccsdt_lr_beta_2_5_4_2.F,v 1.1 2008-09-17 04:42:26 jh + ccsdt_lr_beta_4_4_1_9_2_1.F,v 1.1 2008-09-17 04:45:5 + ccsdt_lr_beta_2_8_12.F,v 1.1 2008-09-17 04:42:52 jha + ccsdt_lr_beta_2_8_28_1.F,v 1.1 2008-09-17 04:43:40 j + ccsdt_lr_beta_2_6_4.F,v 1.1 2008-09-17 04:42:42 jham + OFFSET_ccsdt_lr_beta_4_4_17_7_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_21_1_1.F,v 1.1 2008-09-17 04:46:02 + ccsdt_lr_beta_2_5_3_2_1.F,v 1.1 2008-09-17 04:42:22 + ccsdt_lr_beta_4_4_25_5_1_2.F,v 1.1 2008-09-17 04:46: + ccsdt_lr_beta_2_6_14_2.F,v 1.1 2008-09-17 04:42:36 j + ccsdt_lr_beta_4_3_1_4_1.F,v 1.1 2008-09-17 04:44:55 + ccsdt_lr_beta_4_4_1_8_2.F,v 1.1 2008-09-17 04:45:56 + OFFSET_ccsdt_lr_beta_4_2_1.F,v 1.1 2008-09-17 04:40: + OFFSET_ccsdt_lr_beta_4_4_17_4_3_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_5_12.F,v 1.1 2008-09-17 04:42:11 jha + ccsdt_lr_beta_2_5_11_1.F,v 1.1 2008-09-17 04:42:10 j + ccsdt_lr_beta_2_2_8.F,v 1.1 2008-09-17 04:41:58 jham + OFFSET_ccsdt_lr_beta_4_4_13_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_13_4_1.F,v 1.1 2008-09-17 04:45:18 + ccsdt_lr_beta_4_4_25_2.F,v 1.1 2008-09-17 04:46:12 j + ccsdt_lr_beta_4_1_2.F,v 1.1 2008-09-17 04:44:37 jham + ccsdt_lr_beta_2_8_15_1_2_1.F,v 1.1 2008-09-17 04:42: + OFFSET_ccsdt_lr_beta_4_5_3_3_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_3_1_4.F,v 1.1 2008-09-17 04:44:55 jh + ccsdt_lr_beta_2_8_22_4_4_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_2_8_31_4_1.F,v 1.1 2008-09-17 04:43:57 + OFFSET_ccsdt_lr_beta_2_8_22_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_2_1_4_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_4_17_10_1_1.F,v 1.1 2008-09-17 04:45 + OFFSET_ccsdt_lr_beta_4_4_9_9_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_15_4_2_1.F,v 1.1 2008-09-17 04:42: + ccsdt_lr_beta_2_8_22_4_1.F,v 1.1 2008-09-17 04:43:22 + OFFSET_ccsdt_lr_beta_2_8_22_7_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_6_7_1.F,v 1.1 2008-09-17 04:42:45 jh + ccsdt_lr_beta_4_1_2_1_1.F,v 1.1 2008-09-17 04:44:38 + ccsdt_lr_beta_4_3_3_2_1.F,v 1.1 2008-09-17 04:44:59 + OFFSET_ccsdt_lr_beta_2_8_30_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_5_9_2.F,v 1.1 2008-09-17 04:42:29 jh + OFFSET_ccsdt_lr_beta_2_5_7_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_9_12_1_1.F,v 1.1 2008-09-17 04:44:14 + OFFSET_ccsdt_lr_beta_2_8_18_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_1_3_4_3.F,v 1.1 2008-09-17 04:41:35 jh + OFFSET_ccsdt_lr_beta_2_8_31_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_29_2_1.F,v 1.1 2008-09-17 04:43:50 + ccsdt_lr_beta_4_2_1.F,v 1.1 2008-09-17 04:44:41 jham + ccsdt_lr_beta_2_9_11_2.F,v 1.1 2008-09-17 04:44:11 j + ccsdt_lr_beta_4_2_5_2_1.F,v 1.1 2008-09-17 04:44:50 + ccsdt_lr_beta_1_3_8_1.F,v 1.1 2008-09-17 04:41:39 jh + ccsdt_lr_beta_4_4_9_9.F,v 1.1 2008-09-17 04:46:49 jh + OFFSET_ccsdt_lr_beta_4_4_10_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_10_1_1.F,v 1.1 2008-09-17 04:45:11 + ccsdt_lr_beta_4_1_1_2.F,v 1.1 2008-09-17 04:44:37 jh + OFFSET_ccsdt_lr_beta_4_4_25_6_2_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_4_2_1_2_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_2_1_3_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_1_2.F,v 1.1 2008-09-17 04:45:48 jh + ccsdt_lr_beta_4_4_17_1_4.F,v 1.1 2008-09-17 04:45:27 + ccsdt_lr_beta_4_3_4_3_1.F,v 1.1 2008-09-17 04:45:04 + OFFSET_ccsdt_lr_beta_4_3_3_1.F,v 1.1 2008-09-17 04:4 + OFFSET_ccsdt_lr_beta_4_1_2_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_1_2_1.F,v 1.1 2008-09-17 04:41:46 jh + ccsdt_lr_beta_4_4_9_8_1_1.F,v 1.1 2008-09-17 04:46:4 + OFFSET_ccsdt_lr_beta_4_4_25_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_4_2_5_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_9_13_1.F,v 1.1 2008-09-17 04:44:16 j + OFFSET_ccsdt_lr_beta_4_4_15_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_3_2.F,v 1.1 2008-09-17 04:46:24 jh + ccsdt_lr_beta_2_3_1.F,v 1.1 2008-09-17 04:42:00 jham + ccsdt_lr_beta_2_5_10_2.F,v 1.1 2008-09-17 04:42:06 j + OFFSET_ccsdt_lr_beta_2_5_15_4_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_3_1_5.F,v 1.1 2008-09-17 04:44:55 jh + OFFSET_ccsdt_lr_beta_2_8_32_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_1_4_2.F,v 1.1 2008-09-17 04:41:39 jham + OFFSET_ccsdt_lr_beta_2_7_2_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_4_9_1_3.F,v 1.1 2008-09-17 04:46:37 + ccsdt_lr_beta_4_2_1_2_1.F,v 1.1 2008-09-17 04:44:42 + ccsdt_lr_beta_2_8_28_8.F,v 1.1 2008-09-17 04:43:48 j + ccsdt_lr_beta_2_6_7_4_2.F,v 1.1 2008-09-17 04:42:47 + ccsdt_lr_beta_2_9_12_1.F,v 1.1 2008-09-17 04:44:13 j + OFFSET_ccsdt_lr_beta_2_6_15_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_2_4_2_1.F,v 1.1 2008-09-17 04:44:48 + ccsdt_lr_beta_2_7_2.F,v 1.1 2008-09-17 04:42:49 jham + ccsdt_lr_beta_2_8_9_1.F,v 1.1 2008-09-17 04:44:08 jh + ccsdt_lr_beta_2_6_1_3.F,v 1.1 2008-09-17 04:42:39 jh + OFFSET_ccsdt_lr_beta_2_8_15_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_1_2_2_1.F,v 1.1 2008-09-17 04:44:39 + ccsdt_lr_beta_2_8_22_2.F,v 1.1 2008-09-17 04:43:20 j + OFFSET_ccsdt_lr_beta_4_3_4_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_1_1_3_2.F,v 1.1 2008-09-17 04:45:4 + ccsdt_lr_beta_2_2_1_2.F,v 1.1 2008-09-17 04:41:51 jh + ccsdt_lr_beta_2_5_13_1.F,v 1.1 2008-09-17 04:42:12 j + ccsdt_lr_beta_2_8_20_2_1.F,v 1.1 2008-09-17 04:43:14 + ccsdt_lr_beta_4_4_17_7_1.F,v 1.1 2008-09-17 04:45:34 + OFFSET_ccsdt_lr_beta_4_4_7_2_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_6_14_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_13_3_1.F,v 1.1 2008-09-17 04:45:17 + OFFSET_ccsdt_lr_beta_4_4_21_4_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_4_17_8_1_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_4_4_6_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_17_4_3.F,v 1.1 2008-09-17 04:45:30 + ccsdt_lr_beta_2_5_6.F,v 1.1 2008-09-17 04:42:27 jham + ccsdt_lr_beta_2_5_15_1.F,v 1.1 2008-09-17 04:42:13 j + OFFSET_ccsdt_lr_beta_2_2_9_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_8_22_4_3_1.F,v 1.1 2008-09-17 04:43: + OFFSET_ccsdt_lr_beta_4_4_7_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_1_9_2.F,v 1.1 2008-09-17 04:45:58 + OFFSET_ccsdt_lr_beta_2_3_3_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_4_1_1_2_2.F,v 1.1 2008-09-17 04:45:4 + ccsdt_lr_beta_2_8_2_3_1.F,v 1.1 2008-09-17 04:43:52 + ccsdt_lr_beta_4_2_5_2.F,v 1.1 2008-09-17 04:44:50 jh + OFFSET_ccsdt_lr_beta_2_4_4_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_3_1_2_3.F,v 1.1 2008-09-17 04:44:27 jh + OFFSET_ccsdt_lr_beta_4_4_3_1_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_2_9_11_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_28_4_1.F,v 1.1 2008-09-17 04:43:44 + OFFSET_ccsdt_lr_beta_2_8_28_7_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_9.F,v 1.1 2008-09-17 04:46:34 jham + ccsdt_lr_beta_2_8_13.F,v 1.1 2008-09-17 04:42:52 jha + ccsdt_lr_beta_4_2_6_2.F,v 1.1 2008-09-17 04:44:51 jh + ccsdt_lr_beta_2_3_3.F,v 1.1 2008-09-17 04:42:01 jham + ccsdt_lr_beta_4_4_9_4_3_1.F,v 1.1 2008-09-17 04:46:4 + ccsdt_lr_beta_2_9_13_1_1.F,v 1.1 2008-09-17 04:44:17 + OFFSET_ccsdt_lr_beta_2_7_1.F,v 1.1 2008-09-17 04:39: + ccsdt_lr_beta_4_3_1_6.F,v 1.1 2008-09-17 04:44:56 jh + ccsdt_lr_beta_2_5_10_4_1.F,v 1.1 2008-09-17 04:42:08 + OFFSET_ccsdt_lr_beta_2_5_15_5_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_4_14_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_4_24_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_2_5_3_1.F,v 1.1 2008-09-17 04:3 + OFFSET_ccsdt_lr_beta_2_8_12_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_2_9_12_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_12_1_1.F,v 1.1 2008-09-17 04:45:14 + ccsdt_lr_beta_4_2_3_1.F,v 1.1 2008-09-17 04:44:45 jh + ccsdt_lr_beta_2_8_8_1.F,v 1.1 2008-09-17 04:44:08 jh + OFFSET_ccsdt_lr_beta_2_6_1.F,v 1.1 2008-09-17 04:39: + ccsdt_lr_beta_4_4_25_1_2_1.F,v 1.1 2008-09-17 04:46: + ccsdt_lr_beta_2_8_15_8_1_1.F,v 1.1 2008-09-17 04:43: + ccsdt_lr_beta_2_8_22_1_3.F,v 1.1 2008-09-17 04:43:18 + OFFSET_ccsdt_lr_beta_4_4_1_9_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4.F,v 1.3 2008-09-17 19:23:55 jhammond + ccsdt_lr_beta_4_5_1_2.F,v 1.1 2008-09-17 04:46:52 jh + ccsdt_lr_beta_2_8_28_1_1.F,v 1.1 2008-09-17 04:43:40 + OFFSET_ccsdt_lr_beta_4_5_1_2_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_2_8_28_1_4_1.F,v 1.1 2008-09-17 04:43: + OFFSET_ccsdt_lr_beta_2_8_21_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_4_17_4_2.F,v 1.1 2008-09-17 04:45:30 + ccsdt_lr_beta_4_4_5_4.F,v 1.1 2008-09-17 04:46:28 jh + OFFSET_ccsdt_lr_beta_2_5_10_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_4.F,v 1.1 2008-09-17 04:42:02 jhammo + ccsdt_lr_beta_2_4_3_1.F,v 1.1 2008-09-17 04:42:04 jh + ccsdt_lr_beta_2_5_2.F,v 1.1 2008-09-17 04:42:21 jham + ccsdt_lr_beta_1_4_1.F,v 1.1 2008-09-17 04:41:39 jham + ccsdt_lr_beta_2_9_11_1_1.F,v 1.1 2008-09-17 04:44:11 + ccsdt_lr_beta_2_6_5.F,v 1.1 2008-09-17 04:42:43 jham + OFFSET_ccsdt_lr_beta_4_4_25_4_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_25_5_1.F,v 1.1 2008-09-17 04:46:18 + OFFSET_ccsdt_lr_beta_4_4_9_8_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_8_16_1_1.F,v 1.1 2008-09-17 04:43:05 + OFFSET_ccsdt_lr_beta_4_4_9_1_3_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_8_27_2_1.F,v 1.1 2008-09-17 04:43:39 + OFFSET_ccsdt_lr_beta_2_5_11_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_4_4_17_9_2_1.F,v 1.1 2008-09-17 04:45: + ccsdt_lr_beta_4_4_25_3_2_1.F,v 1.1 2008-09-17 04:46: + ccsdt_lr_beta_4_3_4_5_1.F,v 1.1 2008-09-17 04:45:05 + OFFSET_ccsdt_lr_beta_2_8_33_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_29_1.F,v 1.1 2008-09-17 04:43:50 j + OFFSET_ccsdt_lr_beta_2_8_13_1.F,v 1.1 2008-09-17 04: + ccsdt_lr_beta_2_5_7.F,v 1.1 2008-09-17 04:42:28 jham + ccsdt_lr_beta_2_4_2_1.F,v 1.1 2008-09-17 04:42:04 jh + OFFSET_ccsdt_lr_beta_2_2_7_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_4_1_6_1.F,v 1.1 2008-09-17 04:45:53 + ccsdt_lr_beta_4_5_3_3_1.F,v 1.1 2008-09-17 04:46:59 + ccsdt_lr_beta_4_3_4_3.F,v 1.1 2008-09-17 04:45:04 jh + ccsdt_lr_beta_4_4_10_1.F,v 1.1 2008-09-17 04:45:10 j + OFFSET_ccsdt_lr_beta_2_5_1.F,v 1.1 2008-09-17 04:39: + ccsdt_lr_beta_2_2_6.F,v 1.1 2008-09-17 04:41:56 jham + OFFSET_ccsdt_lr_beta_2_8_15_8_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_8_22_1_3_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_22_1_1.F,v 1.1 2008-09-17 04:46:05 + OFFSET_ccsdt_lr_beta_2_8_8_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_17_1_3_2.F,v 1.1 2008-09-17 04:45: + ccsdt_lr_beta_4_4_17_7.F,v 1.1 2008-09-17 04:45:34 j + OFFSET_ccsdt_lr_beta_4_4_1_9_2_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_9_13_4_1.F,v 1.1 2008-09-17 04:44:18 + ccsdt_lr_beta_4_4_1_6.F,v 1.1 2008-09-17 04:45:53 jh + OFFSET_ccsdt_lr_beta_4_4_9_4_4_1.F,v 1.1 2008-09-17 + OFFSET_ccsdt_lr_beta_2_6_12_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_6_15_2_1.F,v 1.1 2008-09-17 04:42:38 + ccsdt_lr_beta_4_5_1_4.F,v 1.1 2008-09-17 04:46:53 jh + ccsdt_lr_beta_4_4_17_4.F,v 1.1 2008-09-17 04:45:29 j + OFFSET_ccsdt_lr_beta_2_8_20_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_25_3_1.F,v 1.1 2008-09-17 04:43:35 + ccsdt_lr_beta_2_8_22_10_1.F,v 1.1 2008-09-17 04:43:1 + OFFSET_ccsdt_lr_beta_4_4_2_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_4_4_1_4_2.F,v 1.1 2008-09-17 04:45:50 + OFFSET_ccsdt_lr_beta_2_3_1.F,v 1.1 2008-09-17 04:39: + ccsdt_lr_beta_2_8_27_1.F,v 1.1 2008-09-17 04:43:38 j + ccsdt_lr_beta_2_6_1_4.F,v 1.1 2008-09-17 04:42:40 jh + OFFSET_ccsdt_lr_beta_4_2_5_1_1.F,v 1.1 2008-09-17 04 + ccsdt_lr_beta_4_4_9_7.F,v 1.1 2008-09-17 04:46:45 jh + ccsdt_lr_beta_2_8_22_7.F,v 1.1 2008-09-17 04:43:25 j + ccsdt_lr_beta_4_4_7_1.F,v 1.1 2008-09-17 04:46:31 jh + ccsdt_lr_beta_2_8_19.F,v 1.1 2008-09-17 04:43:09 jha + ccsdt_lr_beta_2_8_24_2.F,v 1.1 2008-09-17 04:43:33 j + ccsdt_lr_beta_2_8_24_1_1.F,v 1.1 2008-09-17 04:43:33 + ccsdt_lr_beta_4_4_12_1.F,v 1.1 2008-09-17 04:45:14 j + ccsdt_lr_beta_4_2_1_2.F,v 1.1 2008-09-17 04:44:42 jh + OFFSET_ccsdt_lr_beta_2_8_15_3_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_22_9_1.F,v 1.1 2008-09-17 04:43:29 + ccsdt_lr_beta_2_2_4_2.F,v 1.1 2008-09-17 04:41:54 jh + ccsdt_lr_beta_2_8_19_1.F,v 1.1 2008-09-17 04:43:09 j + ccsdt_lr_beta_4_4_18_1.F,v 1.1 2008-09-17 04:45:40 j + ccsdt_lr_beta_4_4_9_6_1.F,v 1.1 2008-09-17 04:46:44 + ccsdt_lr_beta_4_4_8.F,v 1.1 2008-09-17 04:46:32 jham + ccsdt_lr_beta_4_4_4.F,v 1.1 2008-09-17 04:46:24 jham + ccsdt_lr_beta_1_1_2.F,v 1.1 2008-09-17 04:41:31 jham + OFFSET_ccsdt_lr_beta_2_8_30_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_2_7_1.F,v 1.1 2008-09-17 04:41:57 jh + ccsdt_lr_beta_2_5_15_6_1.F,v 1.1 2008-09-17 04:42:16 + ccsdt_lr_beta_2_8_15_4_3.F,v 1.1 2008-09-17 04:43:00 + ccsdt_lr_beta_2_8_22_8_1.F,v 1.1 2008-09-17 04:43:27 + ccsdt_lr_beta_4_3.F,v 1.1 2008-09-17 04:44:52 jhammo + OFFSET_ccsdt_lr_beta_2_6_8_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_7.F,v 1.1 2008-09-17 04:42:48 jhammo + ccsdt_lr_beta_2_8_32_2.F,v 1.1 2008-09-17 04:43:58 j + OFFSET_ccsdt_lr_beta_4_4_23_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_8_34_1_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_2_8_28_7_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_15_7_1.F,v 1.1 2008-09-17 04:43:02 + OFFSET_ccsdt_lr_beta_4_4_17_9_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_4_4_9_3.F,v 1.1 2008-09-17 04:46:40 jh + OFFSET_ccsdt_lr_beta_4_3_6_1.F,v 1.1 2008-09-17 04:4 + ccsdt_lr_beta_2_8_16_1.F,v 1.1 2008-09-17 04:43:05 j + ccsdt_lr_beta_4_4_1_5_1.F,v 1.1 2008-09-17 04:45:52 + OFFSET_ccsdt_lr_beta_2_8_20_2_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_8_31_2_1.F,v 1.1 2008-09-17 04:43:56 + OFFSET_ccsdt_lr_beta_4_4_21_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_2_5_16_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_4_3_3_4_1.F,v 1.1 2008-09-17 04 + OFFSET_ccsdt_lr_beta_4_4_17_1_4_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_2_8_15_7.F,v 1.1 2008-09-17 04:43:02 j + OFFSET_ccsdt_lr_beta_4_4_18_1_1.F,v 1.1 2008-09-17 0 + ccsdt_lr_beta_2_9_8.F,v 1.1 2008-09-17 04:44:23 jham + OFFSET_ccsdt_lr_beta_2_6_7_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_2_8_4_4.F,v 1.1 2008-09-17 04:44:04 jh + ccsdt_lr_beta_2_8_20_1_1.F,v 1.1 2008-09-17 04:43:13 + ccsdt_lr_beta_2_2_1.F,v 1.1 2008-09-17 04:41:50 jham + ccsdt_lr_beta_4_4_1_7_1_1.F,v 1.1 2008-09-17 04:45:5 + ccsdt_lr_beta_2_9_10.F,v 1.1 2008-09-17 04:44:10 jha + ccsdt_lr_beta_4_4_22_1.F,v 1.1 2008-09-17 04:46:04 j + OFFSET_ccsdt_lr_beta_2_5_4_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_1_3_6.F,v 1.1 2008-09-17 04:41:37 jham + ccsdt_lr_beta_2_8_13_3.F,v 1.1 2008-09-17 04:42:53 j + ccsdt_lr_beta_4_4_17_3_1.F,v 1.1 2008-09-17 04:45:29 + ccsdt_lr_beta_2_9_3_1.F,v 1.1 2008-09-17 04:44:20 jh + ccsdt_lr_beta_4_4_12.F,v 1.1 2008-09-17 04:45:13 jha + ccsdt_lr_beta_2_5_16.F,v 1.1 2008-09-17 04:42:16 jha + OFFSET_ccsdt_lr_beta_2_5_6_1.F,v 1.1 2008-09-17 04:3 + ccsdt_lr_beta_4_2_1_1_2.F,v 1.1 2008-09-17 04:44:42 + OFFSET_ccsdt_lr_beta_2_6_10_1.F,v 1.1 2008-09-17 04: + OFFSET_ccsdt_lr_beta_4_4_20_2_1.F,v 1.1 2008-09-17 0 + OFFSET_ccsdt_lr_beta_4_4_25_2_1_1.F,v 1.1 2008-09-17 + ccsdt_lr_beta_4_4_25_3_1.F,v 1.1 2008-09-17 04:46:14 + ccsdt_lr_beta_2_5_12_1.F,v 1.1 2008-09-17 04:42:11 j + 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03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_x1.F,v 1.4 2008-10-03 03:49:01 jhammond + eomccsdtq_y3_10_8.F,v 1.2 2005-12-19 19:04:18 kowals 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OFFSET_eomccsdtq_y2_12_2_3_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y1_12_4_1.F,v 1.2 2005-12-19 19:04:01 kowa + eomccsdtq_x2_5_1.F,v 1.2 2005-12-19 19:03:51 kowalsk + eomccsdtq_y3_26.F,v 1.2 2005-12-19 19:04:20 kowalski + eomccsdtq_density1_5_4.F,v 1.2 2005-12-19 19:03:45 k + eomccsdtq_y2_25_4_2.F,v 1.2 2005-12-19 19:04:15 kowa + eomccsdtq_y2_12_2_3.F,v 1.2 2005-12-19 19:04:12 kowa + eomccsdtq_x2_12_7_3.F,v 1.2 2005-12-19 19:03:49 kowa + OFFSET_eomccsdtq_y1_4_2_2_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y1_12_7.F,v 1.2 2005-12-19 19:04:01 kowals + eomccsdtq_density1_5_4_8.F,v 1.2 2005-12-19 19:03:46 + OFFSET_eomccsdtq_y4_11_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_y2_6_2_1.F,v 1.2 2005-12-19 19:04:17 kowal + eomccsdtq_y1_5_4_2.F,v 1.2 2005-12-19 19:04:09 kowal + eomccsdtq_y1_13_4.F,v 1.2 2005-12-19 19:04:02 kowals + eomccsdtq_x3_3_1.F,v 1.2 2005-12-19 19:03:54 kowalsk + eomccsdtq_x3_11_4.F,v 1.2 2005-12-19 19:03:52 kowals + eomccsdtq_x4_15_1.F,v 1.2 2005-12-19 19:03:57 kowals + 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eomccsdtq_y2_12_5.F,v 1.2 2005-12-19 19:04:12 kowals + eomccsdtq_y1_19_11_3.F,v 1.2 2005-12-19 19:04:04 kow + OFFSET_eomccsdtq_x2_3_1.F,v 1.2 2005-12-19 19:03:31 + eomccsdtq_density1_6_4_1.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_density1_6.F,v 1.2 2005-12-19 19:03:46 kow + OFFSET_eomccsdtq_y1_19_1_4_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y1_19_4_2.F,v 1.2 2005-12-19 19:04:06 kowa + eomccsdtq_density1_5_1.F,v 1.2 2005-12-19 19:03:44 k + eomccsdtq_x3_5_2_1.F,v 1.2 2005-12-19 19:03:55 kowal + eomccsdtq_y3_24.F,v 1.2 2005-12-19 19:04:20 kowalski + eomccsdtq_y1_11_1.F,v 1.2 2005-12-19 19:04:01 kowals + eomccsdtq_density1_4_2.F,v 1.2 2005-12-19 19:03:44 k + eomccsdtq_y1_13_10_1_2.F,v 1.2 2005-12-19 19:04:02 k + eomccsdtq_y2_17.F,v 1.2 2005-12-19 19:04:13 kowalski + eomccsdtq_y4_7_3.F,v 1.2 2005-12-19 19:04:23 kowalsk + OFFSET_eomccsdtq_y1_14_6_1_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_x3_11_7.F,v 1.2 2005-12-19 19:03:52 kowals + OFFSET_eomccsdtq_x2_17_1.F,v 1.2 2005-12-19 19:03:31 + eomccsdtq_y1_13_3.F,v 1.2 2005-12-19 19:04:02 kowals + eomccsdtq_y3_19.F,v 1.2 2005-12-19 19:04:19 kowalski + eomccsdtq_y3_19_4.F,v 1.2 2005-12-19 19:04:20 kowals + OFFSET_eomccsdtq_y3_23_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_x3_11_1_1.F,v 1.2 2005-12-19 19:03:51 kowa + OFFSET_eomccsdtq_y1_20_6_1_4_1.F,v 1.2 2005-12-19 19 + OFFSET_eomccsdtq_y1_13_4_5_1_1.F,v 1.2 2005-12-19 19 + eomccsdtq_y1_4_5_1.F,v 1.2 2005-12-19 19:04:08 kowal + eomccsdtq_x4_11_2_1.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_y2_9_2_3.F,v 1.2 2005-12-19 19:04:18 kowal + eomccsdtq_y1_12_5_3.F,v 1.2 2005-12-19 19:04:01 kowa + eomccsdtq_x4_9_5_2.F,v 1.2 2005-12-19 19:04:00 kowal + eomccsdtq_y1_7_5.F,v 1.2 2005-12-19 19:04:10 kowalsk + eomccsdtq_y2_28_1.F,v 1.2 2005-12-19 19:04:16 kowals + eomccsdtq_x4_10.F,v 1.2 2005-12-19 19:03:55 kowalski + eomccsdtq_x4_14_1_1.F,v 1.2 2005-12-19 19:03:57 kowa + eomccsdtq_y2_9_5.F,v 1.2 2005-12-19 19:04:18 kowalsk + eomccsdtq_x2_12.F,v 1.2 2005-12-19 19:03:48 kowalski + eomccsdtq_y2_22_1_2.F,v 1.2 2005-12-19 19:04:14 kowa + OFFSET_eomccsdtq_x2_3_2_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_density1_5_12.F,v 1.2 2005-12-19 19:03:44 + eomccsdtq_density1_5_4_7_2.F,v 1.2 2005-12-19 19:03: + eomccsdtq_density1_5_11_4.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_x3_2_2.F,v 1.2 2005-12-19 19:03:54 kowalsk + eomccsdtq_x4_1_2_1.F,v 1.2 2005-12-19 19:03:58 kowal + OFFSET_eomccsdtq_y1_19_14_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_density1_6_4.F,v 1.2 2005-12-19 19:03:46 k + eomccsdtq_y2_27_1_1.F,v 1.2 2005-12-19 19:04:16 kowa + eomccsdtq_y2_30_1.F,v 1.2 2005-12-19 19:04:17 kowals + OFFSET_eomccsdtq_y3_11_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_11_1_2.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_x4_14_3_2.F,v 1.2 2005-12-19 19:03:57 kowa + eomccsdtq_x2_15_3.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_y2_22_8_1.F,v 1.2 2005-12-19 19:04:14 kowa + eomccsdtq_y1_19_3_2.F,v 1.2 2005-12-19 19:04:06 kowa + eomccsdtq_y3_12_6_1.F,v 1.2 2005-12-19 19:04:19 kowa + 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OFFSET_eomccsdtq_y1_14_5_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_22_1_3_1.F,v 1.2 2005-12-19 19:04:14 ko + eomccsdtq_y2_18_3.F,v 1.2 2005-12-19 19:04:13 kowals + OFFSET_eomccsdtq_y2_22_2_4_1.F,v 1.2 2005-12-19 19:0 + OFFSET_eomccsdtq_x4_9_7_1_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y1_19_8_2.F,v 1.2 2005-12-19 19:04:06 kowa + eomccsdtq_x3_12_1_3.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_density1_5_5_4.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_y2_12_11.F,v 1.2 2005-12-19 19:04:12 kowal + eomccsdtq_density1_5_4_4.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_x3_12_1_2.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_y1_17_3.F,v 1.2 2005-12-19 19:04:04 kowals + OFFSET_eomccsdtq_x4_9_1.F,v 1.2 2005-12-19 19:03:34 + eomccsdtq_y2_9_2_2_1.F,v 1.2 2005-12-19 19:04:18 kow + eomccsdtq_y1_5_5.F,v 1.2 2005-12-19 19:04:09 kowalsk + OFFSET_eomccsdtq_x3_11_2_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x3_12_9_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x4_1_5_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y1_22_3_1_1.F,v 1.2 2005-12-19 19:04:08 ko + eomccsdtq_x4_9_1_3.F,v 1.2 2005-12-19 19:04:00 kowal + OFFSET_eomccsdtq_y1_22_1.F,v 1.2 2005-12-19 19:03:37 + eomccsdtq_y1_19_18.F,v 1.2 2005-12-19 19:04:05 kowal + eomccsdtq_y3_11_2_1.F,v 1.2 2005-12-19 19:04:18 kowa + eomccsdtq_y2_9_2_4.F,v 1.2 2005-12-19 19:04:18 kowal + OFFSET_eomccsdtq_density1_5_5_1.F,v 1.2 2005-12-19 1 + OFFSET_eomccsdtq_x2_18_1.F,v 1.2 2005-12-19 19:03:31 + eomccsdtq_y2_22_1_3_2.F,v 1.2 2005-12-19 19:04:14 ko + eomccsdtq_x3_12_3_1.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_y4_14.F,v 1.2 2005-12-19 19:04:22 kowalski + OFFSET_eomccsdtq_y2_9_2_2_1.F,v 1.2 2005-12-19 19:03 + OFFSET_eomccsdtq_x3_11_1.F,v 1.2 2005-12-19 19:03:31 + eomccsdtq_y3_10_5.F,v 1.2 2005-12-19 19:04:18 kowals + eomccsdtq_x3_12_1_2_1.F,v 1.2 2005-12-19 19:03:52 ko + OFFSET_eomccsdtq_y1_19_15_1_1.F,v 1.2 2005-12-19 19: + eomccsdtq_y2_27_1.F,v 1.2 2005-12-19 19:04:16 kowals + OFFSET_eomccsdtq_x4_21_3_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x3_12_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_11_3.F,v 1.2 2005-12-19 19:04:01 kowals + eomccsdtq_x4_15_3.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_y2_22_1_3.F,v 1.2 2005-12-19 19:04:14 kowa + eomccsdtq_x4_1_3_1.F,v 1.2 2005-12-19 19:03:58 kowal + eomccsdtq_x2_15_3_1.F,v 1.2 2005-12-19 19:03:49 kowa + OFFSET_eomccsdtq_y4_6_1.F,v 1.2 2005-12-19 19:03:42 + eomccsdtq_x4_14_1_2.F,v 1.2 2005-12-19 19:03:57 kowa + eomccsdtq_y1_14_6.F,v 1.2 2005-12-19 19:04:03 kowals + OFFSET_eomccsdtq_x4_9_7_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x4_3_2.F,v 1.2 2005-12-19 19:03:58 kowalsk + eomccsdtq_x3_3_3.F,v 1.2 2005-12-19 19:03:54 kowalsk + eomccsdtq_y2_25_4_1.F,v 1.2 2005-12-19 19:04:15 kowa + eomccsdtq_y2_29.F,v 1.2 2005-12-19 19:04:16 kowalski + eomccsdtq_x2_12_7.F,v 1.2 2005-12-19 19:03:49 kowals + OFFSET_eomccsdtq_y2_29_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_19_12_3.F,v 1.2 2005-12-19 19:04:04 kow + eomccsdtq_x4_14_3.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_y2_23_2_2.F,v 1.2 2005-12-19 19:04:15 kowa + eomccsdtq_x3_11_7_3_1.F,v 1.2 2005-12-19 19:03:52 ko + OFFSET_eomccsdtq_y1_19_20_1.F,v 1.2 2005-12-19 19:03 + OFFSET_eomccsdtq_y1_19_16_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y1_19_20_1.F,v 1.2 2005-12-19 19:04:05 kow + eomccsdtq_y2_11_5.F,v 1.2 2005-12-19 19:04:11 kowals + eomccsdtq_y3_2_2.F,v 1.2 2005-12-19 19:04:21 kowalsk + eomccsdtq_y3_3.F,v 1.2 2005-12-19 19:04:21 kowalski + eomccsdtq_y1_17_1_2.F,v 1.2 2005-12-19 19:04:03 kowa + eomccsdtq_y1_19_8_1.F,v 1.2 2005-12-19 19:04:06 kowa + OFFSET_eomccsdtq_y1_15_1.F,v 1.2 2005-12-19 19:03:36 + eomccsdtq_density1_5_17.F,v 1.2 2005-12-19 19:03:45 + eomccsdtq_x2_12_2.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_y1_19_6_3.F,v 1.2 2005-12-19 19:04:06 kowa + eomccsdtq_x2_12_1_2_2.F,v 1.2 2005-12-19 19:03:49 ko + OFFSET_eomccsdtq_x3_11_7_4_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_x4_7.F,v 1.2 2005-12-19 19:03:59 kowalski + eomccsdtq_y2_22_4.F,v 1.2 2005-12-19 19:04:14 kowals + OFFSET_eomccsdtq_y2_27_1.F,v 1.2 2005-12-19 19:03:40 + eomccsdtq_density1_3_4.F,v 1.2 2005-12-19 19:03:43 k + eomccsdtq_x2_12_1_2.F,v 1.2 2005-12-19 19:03:48 kowa + OFFSET_eomccsdtq_density1_5_12_3_2_1.F,v 1.2 2005-12 + eomccsdtq_y2_29_2_1.F,v 1.2 2005-12-19 19:04:16 kowa + eomccsdtq_y2_19_2.F,v 1.2 2005-12-19 19:04:13 kowals + OFFSET_eomccsdtq_x3_3_2_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y1_5_2_1.F,v 1.2 2005-12-19 19:04:08 kowal + OFFSET_eomccsdtq_y1_17_6_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_13_13_1_1_1.F,v 1.2 2005-12-19 19:04:02 + eomccsdtq_y2_1.F,v 1.2 2005-12-19 19:04:11 kowalski + OFFSET_eomccsdtq_y1_13_13_1_1_1.F,v 1.2 2005-12-19 1 + eomccsdtq_y3_3_1.F,v 1.2 2005-12-19 19:04:21 kowalsk + eomccsdtq_density1_5_17_2.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_y1_12_4_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x4_2_1.F,v 1.2 2005-12-19 19:03:34 + eomccsdtq_y1_19_15_3_1_1.F,v 1.2 2005-12-19 19:04:04 + OFFSET_eomccsdtq_density1_5_17_1_1.F,v 1.2 2005-12-1 + eomccsdtq_y1_20_6_1_4_3.F,v 1.2 2005-12-19 19:04:07 + eomccsdtq_y4_6_4.F,v 1.2 2005-12-19 19:04:23 kowalsk + eomccsdtq_density1_2.F,v 1.2 2005-12-19 19:03:42 kow + eomccsdtq_y2_19_6_1_2.F,v 1.2 2005-12-19 19:04:14 ko + eomccsdtq_y2_11_3_1.F,v 1.2 2005-12-19 19:04:11 kowa + eomccsdtq_x3_16.F,v 1.2 2005-12-19 19:03:53 kowalski + eomccsdtq_y3_5.F,v 1.2 2005-12-19 19:04:21 kowalski + eomccsdtq_y3_10_2_3.F,v 1.2 2005-12-19 19:04:18 kowa + eomccsdtq_x4_8_1_4.F,v 1.2 2005-12-19 19:03:59 kowal + eomccsdtq_x3_4_1.F,v 1.2 2005-12-19 19:03:54 kowalsk + OFFSET_eomccsdtq_y2_10_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_19_22.F,v 1.2 2005-12-19 19:04:05 kowal + eomccsdtq_x3_3.F,v 1.2 2005-12-19 19:03:54 kowalski + eomccsdtq_x2_2.F,v 1.2 2005-12-19 19:03:51 kowalski + OFFSET_eomccsdtq_y1_14_6_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_19_15_1_1.F,v 1.2 2005-12-19 19:04:04 k + OFFSET_eomccsdtq_x3_4_1.F,v 1.2 2005-12-19 19:03:32 + OFFSET_eomccsdtq_y1_13_10_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y1_10_2.F,v 1.2 2005-12-19 19:04:01 kowals + eomccsdtq_density1_6_5.F,v 1.2 2005-12-19 19:03:46 k + eomccsdtq_y4_5.F,v 1.2 2005-12-19 19:04:22 kowalski + OFFSET_eomccsdtq_x3_1_3_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y3_12_3_2.F,v 1.2 2005-12-19 19:04:19 kowa + OFFSET_eomccsdtq_density1_5_12_3_1.F,v 1.2 2005-12-1 + OFFSET_eomccsdtq_y3_11_2_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y2_25_4_2_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_density1_5.F,v 1.2 2005-12-19 19:03:44 kow + eomccsdtq_y1_17_1.F,v 1.2 2005-12-19 19:04:03 kowals + OFFSET_eomccsdtq_y1_19_4_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x4_9_2_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x4_13_2.F,v 1.2 2005-12-19 19:03:56 kowals + eomccsdtq_y1_19_2_6_1_1.F,v 1.2 2005-12-19 19:04:06 + eomccsdtq_y2_9_4.F,v 1.2 2005-12-19 19:04:18 kowalsk + eomccsdtq_y1_19_16_2_1.F,v 1.2 2005-12-19 19:04:04 k + eomccsdtq_x3_2_5.F,v 1.2 2005-12-19 19:03:54 kowalsk + eomccsdtq_x4_8_7_3.F,v 1.2 2005-12-19 19:03:59 kowal + OFFSET_eomccsdtq_x4_8_7_1.F,v 1.2 2005-12-19 19:03:3 + OFFSET_eomccsdtq_y2_9_2_1.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_y1_4_5_2.F,v 1.2 2005-12-19 19:04:08 kowal + eomccsdtq_x3_12_7_3_1.F,v 1.2 2005-12-19 19:03:52 ko + eomccsdtq_y1_15_4_3.F,v 1.2 2005-12-19 19:04:03 kowa + OFFSET_eomccsdtq_y1_13_10_1_1.F,v 1.2 2005-12-19 19: + eomccsdtq_y1_13_2.F,v 1.2 2005-12-19 19:04:02 kowals + eomccsdtq_x3_11_7_4_1.F,v 1.2 2005-12-19 19:03:52 ko + eomccsdtq_x4_3_3.F,v 1.2 2005-12-19 19:03:58 kowalsk + OFFSET_eomccsdtq_y4_15_1.F,v 1.2 2005-12-19 19:03:42 + eomccsdtq_y2_12_7_2.F,v 1.2 2005-12-19 19:04:13 kowa + OFFSET_eomccsdtq_y4_12_1.F,v 1.2 2005-12-19 19:03:42 + eomccsdtq_x4_9_11_1.F,v 1.2 2005-12-19 19:04:00 kowa + eomccsdtq_density1_3_6_2.F,v 1.2 2005-12-19 19:03:44 + eomccsdtq_x3_12_4.F,v 1.2 2005-12-19 19:03:52 kowals + OFFSET_eomccsdtq_y1_4_6_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y2_11_4.F,v 1.2 2005-12-19 19:04:11 kowals + eomccsdtq_density1_5_10_4.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_x3_2_3_1.F,v 1.2 2005-12-19 19:03:54 kowal + OFFSET_eomccsdtq_x3_11_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_8_7_4.F,v 1.2 2005-12-19 19:03:59 kowal + eomccsdtq_y3_7_3.F,v 1.2 2005-12-19 19:04:22 kowalsk + OFFSET_eomccsdtq_density1_5_8_1.F,v 1.2 2005-12-19 1 + eomccsdtq_y3_16.F,v 1.2 2005-12-19 19:04:19 kowalski + eomccsdtq_y2_5_3.F,v 1.2 2005-12-19 19:04:17 kowalsk + eomccsdtq_density1_5_10_3.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_x4_6_1.F,v 1.2 2005-12-19 19:03:59 kowalsk + OFFSET_eomccsdtq_x3_8_1.F,v 1.2 2005-12-19 19:03:33 + eomccsdtq_x3_1_1.F,v 1.2 2005-12-19 19:03:54 kowalsk + eomccsdtq_y3_18.F,v 1.2 2005-12-19 19:04:19 kowalski + OFFSET_eomccsdtq_y1_16_1.F,v 1.2 2005-12-19 19:03:36 + eomccsdtq_x4_13_3_1.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_y2_12_2_1.F,v 1.2 2005-12-19 19:04:12 kowa + eomccsdtq_y2_4_4.F,v 1.2 2005-12-19 19:04:17 kowalsk + eomccsdtq_y1_1.F,v 1.2 2005-12-19 19:04:01 kowalski + eomccsdtq_x4_9_7_3.F,v 1.2 2005-12-19 19:04:01 kowal + OFFSET_eomccsdtq_y1_7_6_2_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y1_22_4_1_1_1.F,v 1.2 2005-12-19 19:04:08 + eomccsdtq_y1_19_24.F,v 1.2 2005-12-19 19:04:05 kowal + eomccsdtq_y1_20_6_1_4.F,v 1.2 2005-12-19 19:04:07 ko + eomccsdtq_x4_23_1.F,v 1.2 2005-12-19 19:03:58 kowals + eomccsdtq_y1_19_16_2_1_1.F,v 1.2 2005-12-19 19:04:04 + eomccsdtq_y2_12_5_2_1.F,v 1.2 2005-12-19 19:04:12 ko + OFFSET_eomccsdtq_y1_19_15_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_x4_15_2_2.F,v 1.2 2005-12-19 19:03:57 kowa + OFFSET_eomccsdtq_x4_9_3_1.F,v 1.2 2005-12-19 19:03:3 + OFFSET_eomccsdtq_y1_19_2_4_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y1_15_4.F,v 1.2 2005-12-19 19:04:03 kowals + OFFSET_eomccsdtq_y2_6_1.F,v 1.2 2005-12-19 19:03:40 + eomccsdtq_y1_7_13_2.F,v 1.2 2005-12-19 19:04:09 kowa + eomccsdtq_y3_12_1.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_y4_11_1.F,v 1.2 2005-12-19 19:04:22 kowals + eomccsdtq_y1_5_5_1.F,v 1.2 2005-12-19 19:04:09 kowal + eomccsdtq_density1_5_11_4_1_2.F,v 1.2 2005-12-19 19: + eomccsdtq_y4_9.F,v 1.2 2005-12-19 19:04:23 kowalski + eomccsdtq_y1_1_2_1.F,v 1.2 2005-12-19 19:04:06 kowal + OFFSET_eomccsdtq_y1_19_16_2_1_1.F,v 1.2 2005-12-19 1 + eomccsdtq_x3_2_4.F,v 1.2 2005-12-19 19:03:54 kowalsk + eomccsdtq_y1_19_12_1.F,v 1.2 2005-12-19 19:04:04 kow + eomccsdtq_x3_7.F,v 1.2 2005-12-19 19:03:55 kowalski + eomccsdtq_density1_5_6_2.F,v 1.2 2005-12-19 19:03:46 + OFFSET_eomccsdtq_density1_5_10_1.F,v 1.2 2005-12-19 + eomccsdtq_y1_20_6_1.F,v 1.2 2005-12-19 19:04:07 kowa + eomccsdtq_y2_24_1.F,v 1.2 2005-12-19 19:04:15 kowals + OFFSET_eomccsdtq_y2_10_5_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_20_4.F,v 1.2 2005-12-19 19:03:58 kowals + eomccsdtq_y2_9_3.F,v 1.2 2005-12-19 19:04:18 kowalsk + eomccsdtq_y1_7_2_2_2_1.F,v 1.2 2005-12-19 19:04:09 k + eomccsdtq_x2_7.F,v 1.2 2005-12-19 19:03:51 kowalski + eomccsdtq_y1_1_2_2.F,v 1.2 2005-12-19 19:04:06 kowal + OFFSET_eomccsdtq_x4_24_1.F,v 1.2 2005-12-19 19:03:34 + eomccsdtq_y1_5_5_2.F,v 1.2 2005-12-19 19:04:09 kowal + eomccsdtq_density1_5_9_1.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_x4_12_1.F,v 1.2 2005-12-19 19:03:56 kowals + eomccsdtq_y2_29_1.F,v 1.2 2005-12-19 19:04:16 kowals + eomccsdtq_y1_12_6.F,v 1.2 2005-12-19 19:04:01 kowals + OFFSET_eomccsdtq_density1_5_11_4_1.F,v 1.2 2005-12-1 + OFFSET_eomccsdtq_y2_12_15_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_x2_3_2.F,v 1.2 2005-12-19 19:03:51 kowalsk + OFFSET_eomccsdtq_y2_23_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y3_10_7.F,v 1.2 2005-12-19 19:04:18 kowals + eomccsdtq_y1_19_1.F,v 1.2 2005-12-19 19:04:04 kowals + eomccsdtq_y1_4.F,v 1.2 2005-12-19 19:04:08 kowalski + eomccsdtq_y1_7_14_3.F,v 1.2 2005-12-19 19:04:09 kowa + eomccsdtq_y3_13_2.F,v 1.2 2005-12-19 19:04:19 kowals + OFFSET_eomccsdtq_y2_19_1.F,v 1.2 2005-12-19 19:03:39 + OFFSET_eomccsdtq_y2_2_1.F,v 1.2 2005-12-19 19:03:40 + eomccsdtq_x4_14.F,v 1.2 2005-12-19 19:03:57 kowalski + eomccsdtq_y1_19_1_4_3_1.F,v 1.2 2005-12-19 19:04:05 + eomccsdtq_y1_19_1_2.F,v 1.2 2005-12-19 19:04:05 kowa + eomccsdtq_y1_5_2_2.F,v 1.2 2005-12-19 19:04:08 kowal + OFFSET_eomccsdtq_y1_13_13_1_1.F,v 1.2 2005-12-19 19: + eomccsdtq_x4_1_2_2.F,v 1.2 2005-12-19 19:03:58 kowal + eomccsdtq_x3_2_3_2.F,v 1.2 2005-12-19 19:03:54 kowal + eomccsdtq_y1_21_2_1.F,v 1.2 2005-12-19 19:04:07 kowa + eomccsdtq_y2_10_7.F,v 1.2 2005-12-19 19:04:11 kowals + eomccsdtq_y1_19_13_1.F,v 1.2 2005-12-19 19:04:04 kow + OFFSET_eomccsdtq_y1_19_1_2_1.F,v 1.2 2005-12-19 19:0 + OFFSET_eomccsdtq_y1_13_4_4_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_x3_11_2.F,v 1.2 2005-12-19 19:03:52 kowals + eomccsdtq_x4_1_2_3.F,v 1.2 2005-12-19 19:03:58 kowal + eomccsdtq_y1_7_2_3.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_y1_7_6_1.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_y1_3.F,v 1.2 2005-12-19 19:04:08 kowalski + OFFSET_eomccsdtq_y4_2_1.F,v 1.2 2005-12-19 19:03:42 + eomccsdtq_x4_9_8_3.F,v 1.2 2005-12-19 19:04:01 kowal + OFFSET_eomccsdtq_y1_20_6_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_29_1_1.F,v 1.2 2005-12-19 19:04:16 kowa + OFFSET_eomccsdtq_x4_11_1.F,v 1.2 2005-12-19 19:03:33 + eomccsdtq_y2_12_2_4.F,v 1.2 2005-12-19 19:04:12 kowa + OFFSET_eomccsdtq_y1_19_24_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y1_19_24_1_1.F,v 1.2 2005-12-19 19:04:05 k + eomccsdtq_y1_7_14.F,v 1.2 2005-12-19 19:04:09 kowals + OFFSET_eomccsdtq_y1_7_4_2_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_x3_1.F,v 1.2 2005-12-19 19:03:51 kowalski + OFFSET_eomccsdtq_y2_12_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_22_1_1_1.F,v 1.2 2005-12-19 19:04:07 ko + eomccsdtq_y2_8.F,v 1.2 2005-12-19 19:04:17 kowalski + OFFSET_eomccsdtq_y1_2_3_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x3_19_1.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_y1_19_24_1.F,v 1.2 2005-12-19 19:04:05 kow + eomccsdtq_y2_12_8.F,v 1.2 2005-12-19 19:04:13 kowals + OFFSET_eomccsdtq_density1_6_1.F,v 1.2 2005-12-19 19: + eomccsdtq_y1_19_14_1.F,v 1.2 2005-12-19 19:04:04 kow + eomccsdtq_y1_13_10_2.F,v 1.2 2005-12-19 19:04:02 kow + eomccsdtq_density1_3_5_4.F,v 1.2 2005-12-19 19:03:43 + eomccsdtq_x2_19.F,v 1.2 2005-12-19 19:03:49 kowalski + eomccsdtq_x4_19.F,v 1.2 2005-12-19 19:03:57 kowalski + OFFSET_eomccsdtq_y1_10_1.F,v 1.2 2005-12-19 19:03:35 + OFFSET_eomccsdtq_y2_16_1.F,v 1.2 2005-12-19 19:03:39 + eomccsdtq_x4_11_4.F,v 1.2 2005-12-19 19:03:56 kowals + eomccsdtq_x2_8_1.F,v 1.2 2005-12-19 19:03:51 kowalsk + OFFSET_eomccsdtq_y3_26_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y3_10_1.F,v 1.2 2005-12-19 19:04:18 kowals + eomccsdtq_y1_7_2_5.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_x4_9_1_1.F,v 1.2 2005-12-19 19:04:00 kowal + OFFSET_eomccsdtq_y3_27_2_1_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y3_1.F,v 1.2 2005-12-19 19:04:18 kowalski + OFFSET_eomccsdtq_y2_28_2_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y1_22_1_1_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y1_10.F,v 1.2 2005-12-19 19:04:01 kowalski + eomccsdtq_y2_22_7_1_1.F,v 1.2 2005-12-19 19:04:14 ko + eomccsdtq_density1_4_2_1.F,v 1.2 2005-12-19 19:03:44 + eomccsdtq_y1_19_17.F,v 1.2 2005-12-19 19:04:04 kowal + eomccsdtq_x4_11_5.F,v 1.2 2005-12-19 19:03:56 kowals + eomccsdtq_x3_13_1.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_x4_21_3_1.F,v 1.2 2005-12-19 19:03:58 kowa + eomccsdtq_y1_19_14.F,v 1.2 2005-12-19 19:04:04 kowal + eomccsdtq_x4_4_3.F,v 1.2 2005-12-19 19:03:59 kowalsk + eomccsdtq_x4_8_10_1.F,v 1.2 2005-12-19 19:03:59 kowa + eomccsdtq_y1_20_2_1.F,v 1.2 2005-12-19 19:04:07 kowa + eomccsdtq_y1_13_12_1.F,v 1.2 2005-12-19 19:04:02 kow + eomccsdtq_y4_12.F,v 1.2 2005-12-19 19:04:22 kowalski + OFFSET_eomccsdtq_x3_17_1.F,v 1.2 2005-12-19 19:03:32 + eomccsdtq_y2_28_1_1.F,v 1.2 2005-12-19 19:04:16 kowa + OFFSET_eomccsdtq_x2_1_2_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y1_16_2.F,v 1.2 2005-12-19 19:04:03 kowals + eomccsdtq_y2_1_2.F,v 1.2 2005-12-19 19:04:14 kowalsk + eomccsdtq_y1_7_14_2.F,v 1.2 2005-12-19 19:04:09 kowa + OFFSET_eomccsdtq_y3_27_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_x3_11_2_2.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_y1_7_6.F,v 1.2 2005-12-19 19:04:10 kowalsk + eomccsdtq_x3_12_5.F,v 1.2 2005-12-19 19:03:52 kowals + eomccsdtq_y3_11_2_2.F,v 1.2 2005-12-19 19:04:18 kowa + eomccsdtq_y4_7_1.F,v 1.2 2005-12-19 19:04:23 kowalsk + OFFSET_eomccsdtq_x4_17_1.F,v 1.2 2005-12-19 19:03:33 + OFFSET_eomccsdtq_density1_5_4_6_1.F,v 1.2 2005-12-19 + OFFSET_eomccsdtq_x4_9_11_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_13_4_4_1.F,v 1.2 2005-12-19 19:04:02 ko + eomccsdtq_y1_7_15_2.F,v 1.2 2005-12-19 19:04:09 kowa + eomccsdtq_density1_5_12_3_3.F,v 1.2 2005-12-19 19:03 + OFFSET_eomccsdtq_y1_20_5_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_9_1.F,v 1.2 2005-12-19 19:04:11 kowalsk + eomccsdtq_density1_5_12_2.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_y1_7_7_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y1_1_2.F,v 1.2 2005-12-19 19:04:06 kowalsk + eomccsdtq_y2_11_3_2.F,v 1.2 2005-12-19 19:04:11 kowa + eomccsdtq_y2_11_3.F,v 1.2 2005-12-19 19:04:11 kowals + eomccsdtq_y1_17_6_1.F,v 1.2 2005-12-19 19:04:04 kowa + eomccsdtq_y1_14_1.F,v 1.2 2005-12-19 19:04:03 kowals + OFFSET_eomccsdtq_x4_13_7_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_density1_5_17_1_2.F,v 1.2 2005-12-19 19:03 + eomccsdtq_x4_9_3_1.F,v 1.2 2005-12-19 19:04:00 kowal + eomccsdtq_x3_17_2.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_y1_14_6_1.F,v 1.2 2005-12-19 19:04:03 kowa + eomccsdtq_x3_13_3.F,v 1.2 2005-12-19 19:03:53 kowals + OFFSET_eomccsdtq_y3_16_1.F,v 1.2 2005-12-19 19:03:41 + OFFSET_eomccsdtq_x3_12_1.F,v 1.2 2005-12-19 19:03:32 + eomccsdtq_x4_9_7_4.F,v 1.2 2005-12-19 19:04:01 kowal + eomccsdtq_y2_9_5_1.F,v 1.2 2005-12-19 19:04:18 kowal + eomccsdtq_y3_11_2.F,v 1.2 2005-12-19 19:04:18 kowals + eomccsdtq_x4_16_1.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_x4_3_2_1.F,v 1.2 2005-12-19 19:03:58 kowal + eomccsdtq_density1_6_7_1.F,v 1.2 2005-12-19 19:03:47 + eomccsdtq_y1_19_6.F,v 1.2 2005-12-19 19:04:06 kowals + eomccsdtq_y1_20_5_1.F,v 1.2 2005-12-19 19:04:07 kowa + eomccsdtq_density1_5_7_1.F,v 1.2 2005-12-19 19:03:46 + OFFSET_eomccsdtq_y2_20_1.F,v 1.2 2005-12-19 19:03:39 + eomccsdtq_y2_10_2.F,v 1.2 2005-12-19 19:04:11 kowals + eomccsdtq_x4_6_2.F,v 1.2 2005-12-19 19:03:59 kowalsk + eomccsdtq_density1_3_5_1.F,v 1.2 2005-12-19 19:03:43 + OFFSET_eomccsdtq_y3_25_1_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x4_9_2_2_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_x4_6_3.F,v 1.2 2005-12-19 19:03:59 kowalsk + eomccsdtq_y1_13_4_5.F,v 1.2 2005-12-19 19:04:02 kowa + OFFSET_eomccsdtq_y1_12_5_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y1_19_2_5_1.F,v 1.2 2005-12-19 19:0 + OFFSET_eomccsdtq_y1_13_13_1.F,v 1.2 2005-12-19 19:03 + OFFSET_eomccsdtq_y1_7_4_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x2_5_2_2.F,v 1.2 2005-12-19 19:03:51 kowal + eomccsdtq_x4_16.F,v 1.2 2005-12-19 19:03:57 kowalski + eomccsdtq_y2_12_14_3.F,v 1.2 2005-12-19 19:04:12 kow + eomccsdtq_y1_4_5.F,v 1.2 2005-12-19 19:04:08 kowalsk + eomccsdtq_y1_12_5_1.F,v 1.2 2005-12-19 19:04:01 kowa + eomccsdtq_x4_14_5_1.F,v 1.2 2005-12-19 19:03:57 kowa + eomccsdtq_y2_23_1_2.F,v 1.2 2005-12-19 19:04:15 kowa + OFFSET_eomccsdtq_y2_27_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_12_6_2.F,v 1.2 2005-12-19 19:04:01 kowa + OFFSET_eomccsdtq_x3_12_10_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_x4_9_1_2_2.F,v 1.2 2005-12-19 19:04:00 kow + eomccsdtq_density1_5_12_3.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_y2_12_14.F,v 1.2 2005-12-19 19:04:12 kowal + eomccsdtq_y3_5_2.F,v 1.2 2005-12-19 19:04:21 kowalsk + eomccsdtq_x3_15.F,v 1.2 2005-12-19 19:03:53 kowalski + OFFSET_eomccsdtq_x4_1_2_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x2_1_3_1.F,v 1.2 2005-12-19 19:03:50 kowal + eomccsdtq_y2_27_2.F,v 1.2 2005-12-19 19:04:16 kowals + eomccsdtq_y1_8.F,v 1.2 2005-12-19 19:04:10 kowalski + eomccsdtq_x4_12.F,v 1.2 2005-12-19 19:03:56 kowalski + OFFSET_eomccsdtq_y2_12_10_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y3_10_2_2_1.F,v 1.2 2005-12-19 19:04:18 ko + eomccsdtq_y1_17_7_1_1.F,v 1.2 2005-12-19 19:04:04 ko + eomccsdtq_density1_5_4_5_2.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_15_5.F,v 1.2 2005-12-19 19:04:03 kowals + eomccsdtq_density1_1_4.F,v 1.2 2005-12-19 19:03:42 k + eomccsdtq_y1_21_1_1.F,v 1.2 2005-12-19 19:04:07 kowa + eomccsdtq_density1_5_17_1.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_y1_19_11_1.F,v 1.2 2005-12-19 19:03 + OFFSET_eomccsdtq_y1_21_2_1_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y2_10_2_2_1.F,v 1.2 2005-12-19 19:04:11 ko + eomccsdtq_y3_11_3.F,v 1.2 2005-12-19 19:04:18 kowals + eomccsdtq_y1_14_3.F,v 1.2 2005-12-19 19:04:03 kowals + eomccsdtq_y1_20_3_1.F,v 1.2 2005-12-19 19:04:07 kowa + eomccsdtq_y1_19_1_5_2.F,v 1.2 2005-12-19 19:04:05 ko + OFFSET_eomccsdtq_x4_8_1_1.F,v 1.2 2005-12-19 19:03:3 + OFFSET_eomccsdtq_y3_12_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_x3_22.F,v 1.2 2005-12-19 19:03:54 kowalski + OFFSET_eomccsdtq_x4_8_6_1_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_density1_5_12_3_2.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y2_12_6_2_1.F,v 1.2 2005-12-19 19:04:13 ko + OFFSET_eomccsdtq_y2_13_1.F,v 1.2 2005-12-19 19:03:39 + eomccsdtq_y1_19_1_4_1.F,v 1.2 2005-12-19 19:04:05 ko + eomccsdtq_x3_11_5.F,v 1.2 2005-12-19 19:03:52 kowals + OFFSET_eomccsdtq_y1_22_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_density1_5_4_1.F,v 1.2 2005-12-19 19:03:45 + eomccsdtq_y2_30_2.F,v 1.2 2005-12-19 19:04:17 kowals + eomccsdtq_x2_12_4.F,v 1.2 2005-12-19 19:03:49 kowals + OFFSET_eomccsdtq_y2_12_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_8_7_2.F,v 1.2 2005-12-19 19:03:59 kowal + OFFSET_eomccsdtq_x2_15_1.F,v 1.2 2005-12-19 19:03:31 + eomccsdtq_y2_12_2_2_2_2.F,v 1.2 2005-12-19 19:04:12 + OFFSET_eomccsdtq_y2_4_2_1.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_y1_7_2_4.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_x2_3_2_2.F,v 1.2 2005-12-19 19:03:51 kowal + eomccsdtq_y1_13_9_1.F,v 1.2 2005-12-19 19:04:03 kowa + OFFSET_eomccsdtq_y1_17_7_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_13_4_5_1_3.F,v 1.2 2005-12-19 19:04:02 + eomccsdtq_y1_19_1_2_2_1.F,v 1.2 2005-12-19 19:04:05 + eomccsdtq_x3_9.F,v 1.2 2005-12-19 19:03:55 kowalski + OFFSET_eomccsdtq_y2_25_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_8_1_1.F,v 1.2 2005-12-19 19:03:59 kowal + OFFSET_eomccsdtq_y2_12_7_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_23_2_1.F,v 1.2 2005-12-19 19:04:15 kowa + eomccsdtq_y3_6_3.F,v 1.2 2005-12-19 19:04:21 kowalsk + eomccsdtq_x4_13_7_2.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_x4_20_3.F,v 1.2 2005-12-19 19:03:58 kowals + OFFSET_eomccsdtq_y1_7_14_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_8_7.F,v 1.2 2005-12-19 19:03:59 kowalsk + eomccsdtq_x4_23_2.F,v 1.2 2005-12-19 19:03:58 kowals + eomccsdtq_y2_23_1_1.F,v 1.2 2005-12-19 19:04:15 kowa + eomccsdtq_y4_5_2_2.F,v 1.2 2005-12-19 19:04:22 kowal + eomccsdtq_density1_5_11_4_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_x4_5_2.F,v 1.2 2005-12-19 19:03:59 kowalsk + OFFSET_eomccsdtq_density1_4_1.F,v 1.2 2005-12-19 19: + eomccsdtq_x3_11_7_3.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_y1_15_5_2_1.F,v 1.2 2005-12-19 19:04:03 ko + eomccsdtq_y2_12_9_1.F,v 1.2 2005-12-19 19:04:13 kowa + OFFSET_eomccsdtq_y1_19_19_1_1.F,v 1.2 2005-12-19 19: + eomccsdtq_y3_25_1_1.F,v 1.2 2005-12-19 19:04:20 kowa + eomccsdtq_y1_22.F,v 1.2 2005-12-19 19:04:07 kowalski + eomccsdtq_y2_16.F,v 1.2 2005-12-19 19:04:13 kowalski + eomccsdtq_y4_15_1.F,v 1.2 2005-12-19 19:04:22 kowals + eomccsdtq_y1_7_2_2.F,v 1.2 2005-12-19 19:04:09 kowal + eomccsdtq_y2_22_5_1.F,v 1.2 2005-12-19 19:04:14 kowa + eomccsdtq_y2_22_1_1.F,v 1.2 2005-12-19 19:04:14 kowa + eomccsdtq_y2_10_5_1.F,v 1.2 2005-12-19 19:04:11 kowa + eomccsdtq_y1_22_4_1.F,v 1.2 2005-12-19 19:04:08 kowa + eomccsdtq_x3_16_3.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_x3_11_1_2_1.F,v 1.2 2005-12-19 19:03:51 ko + eomccsdtq_y2_28.F,v 1.2 2005-12-19 19:04:16 kowalski + eomccsdtq_y1_12.F,v 1.2 2005-12-19 19:04:01 kowalski + eomccsdtq_x4_13_9.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_x3_14_5_1.F,v 1.2 2005-12-19 19:03:53 kowa + eomccsdtq_y1_5_3_1.F,v 1.2 2005-12-19 19:04:09 kowal + eomccsdtq_y1_13_12.F,v 1.2 2005-12-19 19:04:02 kowal + OFFSET_eomccsdtq_y1_12_1.F,v 1.2 2005-12-19 19:03:35 + eomccsdtq_x2_1_6.F,v 1.2 2005-12-19 19:03:51 kowalsk + eomccsdtq_y2_9.F,v 1.2 2005-12-19 19:04:17 kowalski + eomccsdtq_x4_9_4_1.F,v 1.2 2005-12-19 19:04:00 kowal + eomccsdtq_density1_5_6_4.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_density1_5_12_4_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_density1_5_5_1.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_x4_20_1.F,v 1.2 2005-12-19 19:03:58 kowals + eomccsdtq_density1_5_12_4_2.F,v 1.2 2005-12-19 19:03 + OFFSET_eomccsdtq_x2_12_10_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y1_19_2_5.F,v 1.2 2005-12-19 19:04:06 kowa + eomccsdtq_y3_18_2.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_x2_14_3.F,v 1.2 2005-12-19 19:03:49 kowals + OFFSET_eomccsdtq_x2_12_7_3_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_x4_13_4_2.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_x3_18.F,v 1.2 2005-12-19 19:03:53 kowalski + eomccsdtq_y1_12_5.F,v 1.2 2005-12-19 19:04:01 kowals + eomccsdtq_y1_12_4.F,v 1.2 2005-12-19 19:04:01 kowals + eomccsdtq_y1_5_2.F,v 1.2 2005-12-19 19:04:08 kowalsk + 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eomccsdtq_x3_12_7_3.F,v 1.2 2005-12-19 19:03:52 kowa + OFFSET_eomccsdtq_y3_11_2_2_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y1_19_3_1.F,v 1.2 2005-12-19 19:04:06 kowa + eomccsdtq_y4_3_2.F,v 1.2 2005-12-19 19:04:22 kowalsk + eomccsdtq_x2_1.F,v 1.2 2005-12-19 19:03:48 kowalski + OFFSET_eomccsdtq_x4_8_9_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y2_12_10_1.F,v 1.2 2005-12-19 19:04:12 kow + eomccsdtq_x4_14_1.F,v 1.2 2005-12-19 19:03:57 kowals + OFFSET_eomccsdtq_x4_10_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_22_3.F,v 1.2 2005-12-19 19:04:08 kowals + eomccsdtq_y2_22_4_2.F,v 1.2 2005-12-19 19:04:14 kowa + eomccsdtq_x3_19.F,v 1.2 2005-12-19 19:03:53 kowalski + eomccsdtq_x4_9_2_3.F,v 1.2 2005-12-19 19:04:00 kowal + eomccsdtq_x3_2.F,v 1.2 2005-12-19 19:03:54 kowalski + eomccsdtq_y1_13_4_5_1.F,v 1.2 2005-12-19 19:04:02 ko + eomccsdtq_x2_4.F,v 1.2 2005-12-19 19:03:51 kowalski + eomccsdtq_y4_11.F,v 1.2 2005-12-19 19:04:22 kowalski + eomccsdtq_x3_11_1.F,v 1.2 2005-12-19 19:03:51 kowals + 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eomccsdtq_y2_12_9_2.F,v 1.2 2005-12-19 19:04:13 kowa + eomccsdtq_x3_1_6.F,v 1.2 2005-12-19 19:03:54 kowalsk + eomccsdtq_x3_22_1.F,v 1.2 2005-12-19 19:03:54 kowals + OFFSET_eomccsdtq_y2_15_1.F,v 1.2 2005-12-19 19:03:39 + eomccsdtq_y3_11_2_3.F,v 1.2 2005-12-19 19:04:18 kowa + eomccsdtq_y1_9_4.F,v 1.2 2005-12-19 19:04:11 kowalsk + eomccsdtq_y3_11.F,v 1.2 2005-12-19 19:04:18 kowalski + eomccsdtq_x4_9_5_1.F,v 1.2 2005-12-19 19:04:00 kowal + eomccsdtq_y2_12.F,v 1.2 2005-12-19 19:04:12 kowalski + OFFSET_eomccsdtq_x3_14_1.F,v 1.2 2005-12-19 19:03:32 + OFFSET_eomccsdtq_y1_6_1.F,v 1.2 2005-12-19 19:03:38 + eomccsdtq_y2_19_6_1_3.F,v 1.2 2005-12-19 19:04:14 ko + eomccsdtq_x2.F,v 1.4 2008-10-03 03:49:01 jhammond + OFFSET_eomccsdtq_y1_7_3_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y1_13_4_5_1_2.F,v 1.2 2005-12-19 19:04:02 + eomccsdtq_y1_17_7.F,v 1.2 2005-12-19 19:04:04 kowals + eomccsdtq_x3_12_7_1.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_y1_22_2.F,v 1.2 2005-12-19 19:04:08 kowals + eomccsdtq_y1_18_2.F,v 1.2 2005-12-19 19:04:04 kowals + eomccsdtq_x2_14_2.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_x4_9_10.F,v 1.2 2005-12-19 19:04:00 kowals + eomccsdtq_density1_2_1.F,v 1.2 2005-12-19 19:03:42 k + eomccsdtq_x4_8_1_3.F,v 1.2 2005-12-19 19:03:59 kowal + eomccsdtq_y1_19_1_5.F,v 1.2 2005-12-19 19:04:05 kowa + OFFSET_eomccsdtq_y3_7_2_1.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_x3_14_5_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x2_14_1_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x2_16_1.F,v 1.2 2005-12-19 19:03:31 + eomccsdtq_y2_19_5_1.F,v 1.2 2005-12-19 19:04:14 kowa + eomccsdtq_x4_8_11.F,v 1.2 2005-12-19 19:03:59 kowals + eomccsdtq_y4_3.F,v 1.2 2005-12-19 19:04:22 kowalski + eomccsdtq_y2_22_2_4_1.F,v 1.2 2005-12-19 19:04:14 ko + OFFSET_eomccsdtq_y1_11_1.F,v 1.2 2005-12-19 19:03:35 + OFFSET_eomccsdtq_x3_12_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_15_5.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_y1_20_2.F,v 1.2 2005-12-19 19:04:07 kowals + OFFSET_eomccsdtq_y2_22_8_1_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y2_12_6_3.F,v 1.2 2005-12-19 19:04:13 kowa + eomccsdtq_y1_7_2_1.F,v 1.2 2005-12-19 19:04:09 kowal + eomccsdtq_x4_1_4_2.F,v 1.2 2005-12-19 19:03:58 kowal + OFFSET_eomccsdtq_x4_8_7_4_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y4_6_1.F,v 1.2 2005-12-19 19:04:23 kowalsk + OFFSET_eomccsdtq_y1_7_2_2_2_1.F,v 1.2 2005-12-19 19: + eomccsdtq_x4_13_10.F,v 1.2 2005-12-19 19:03:56 kowal + eomccsdtq_y3_13_3.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_x3_16_1_1.F,v 1.2 2005-12-19 19:03:53 kowa + eomccsdtq_x3_13_1_1.F,v 1.2 2005-12-19 19:03:53 kowa + eomccsdtq_density1_5_12_4.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_y1_9_1.F,v 1.2 2005-12-19 19:03:38 + eomccsdtq_x4_11_1.F,v 1.2 2005-12-19 19:03:56 kowals + eomccsdtq_y1_5_3.F,v 1.2 2005-12-19 19:04:09 kowalsk + OFFSET_eomccsdtq_density1_3_1.F,v 1.2 2005-12-19 19: + eomccsdtq_x2_5_2_1.F,v 1.2 2005-12-19 19:03:51 kowal + eomccsdtq_x3_13.F,v 1.2 2005-12-19 19:03:53 kowalski + eomccsdtq_y3_6_4.F,v 1.2 2005-12-19 19:04:21 kowalsk + OFFSET_eomccsdtq_y2_22_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_9_7_1_2.F,v 1.2 2005-12-19 19:04:01 kow + eomccsdtq_y2_9_6.F,v 1.2 2005-12-19 19:04:18 kowalsk + eomccsdtq_y1_7_9.F,v 1.2 2005-12-19 19:04:10 kowalsk + eomccsdtq_y1_19_5_2.F,v 1.2 2005-12-19 19:04:06 kowa + eomccsdtq_y2_11_1.F,v 1.2 2005-12-19 19:04:11 kowals + OFFSET_eomccsdtq_y2_11_7_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y4_14_1.F,v 1.2 2005-12-19 19:04:22 kowals + eomccsdtq_x4_13_8_1.F,v 1.2 2005-12-19 19:03:57 kowa + OFFSET_eomccsdtq_x4_20_1_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x2_5_2_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x3_11_3_2.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_y2_10_4_2.F,v 1.2 2005-12-19 19:04:11 kowa + eomccsdtq_y3_10_2_2.F,v 1.2 2005-12-19 19:04:18 kowa + OFFSET_eomccsdtq_x3_22_1.F,v 1.2 2005-12-19 19:03:32 + OFFSET_eomccsdtq_y2_23_1.F,v 1.2 2005-12-19 19:03:39 + eomccsdtq_x4_14_3_1.F,v 1.2 2005-12-19 19:03:57 kowa + eomccsdtq_y2_12_4_2_1.F,v 1.2 2005-12-19 19:04:12 ko + eomccsdtq_y1_17_3_1.F,v 1.2 2005-12-19 19:04:04 kowa + OFFSET_eomccsdtq_x3_12_8_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_17_2.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_y2_30_1_1.F,v 1.2 2005-12-19 19:04:17 kowa + eomccsdtq_y1_21_1_2.F,v 1.2 2005-12-19 19:04:07 kowa + eomccsdtq_x2_11.F,v 1.2 2005-12-19 19:03:48 kowalski + eomccsdtq_x3_11_6_1.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_y4_2_2.F,v 1.2 2005-12-19 19:04:22 kowalsk + OFFSET_eomccsdtq_y2_25_5_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x4_13_1.F,v 1.2 2005-12-19 19:03:33 + eomccsdtq_y2_25_3.F,v 1.2 2005-12-19 19:04:15 kowals + eomccsdtq_y1_22_1_1_2.F,v 1.2 2005-12-19 19:04:08 ko + eomccsdtq_y2_25_3_2.F,v 1.2 2005-12-19 19:04:15 kowa + eomccsdtq_y1_8_1.F,v 1.2 2005-12-19 19:04:10 kowalsk + eomccsdtq_y2_9_3_3.F,v 1.2 2005-12-19 19:04:18 kowal + eomccsdtq_x2_12_3.F,v 1.2 2005-12-19 19:03:49 kowals + OFFSET_eomccsdtq_x4_14_1_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x3_15_1.F,v 1.2 2005-12-19 19:03:32 + eomccsdtq_x3_16_1_2.F,v 1.2 2005-12-19 19:03:53 kowa + eomccsdtq_y1_5_1.F,v 1.2 2005-12-19 19:04:08 kowalsk + eomccsdtq_y2_30_2_1.F,v 1.2 2005-12-19 19:04:17 kowa + eomccsdtq_y2_12_2_5_1.F,v 1.2 2005-12-19 19:04:12 ko + OFFSET_eomccsdtq_y1_17_1.F,v 1.2 2005-12-19 19:03:36 + eomccsdtq_x3_12_7_2.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_x4_2_5.F,v 1.2 2005-12-19 19:03:58 kowalsk + eomccsdtq_y1_4_4.F,v 1.2 2005-12-19 19:04:08 kowalsk + eomccsdtq_x3_20.F,v 1.2 2005-12-19 19:03:54 kowalski + eomccsdtq_y1_12_7_1.F,v 1.2 2005-12-19 19:04:02 kowa + eomccsdtq_y1_5_4_1.F,v 1.2 2005-12-19 19:04:09 kowal + eomccsdtq_x4_2_3_1.F,v 1.2 2005-12-19 19:03:58 kowal + eomccsdtq_y1_12_1.F,v 1.2 2005-12-19 19:04:01 kowals + eomccsdtq_y3_10_2_4.F,v 1.2 2005-12-19 19:04:18 kowa + OFFSET_eomccsdtq_y1_19_12_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y4_8.F,v 1.2 2005-12-19 19:04:23 kowalski + eomccsdtq_y2_3.F,v 1.2 2005-12-19 19:04:17 kowalski + OFFSET_eomccsdtq_x3_12_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_density1_6_5_2.F,v 1.2 2005-12-19 19:03:47 + eomccsdtq_x2_1_4_1.F,v 1.2 2005-12-19 19:03:50 kowal + eomccsdtq_x3_6_3.F,v 1.2 2005-12-19 19:03:55 kowalsk + eomccsdtq_x2_5_2.F,v 1.2 2005-12-19 19:03:51 kowalsk + OFFSET_eomccsdtq_x2_12_1.F,v 1.2 2005-12-19 19:03:31 + eomccsdtq_y4_8_1.F,v 1.2 2005-12-19 19:04:23 kowalsk + eomccsdtq_y2_27_2_1.F,v 1.2 2005-12-19 19:04:16 kowa + OFFSET_eomccsdtq_x4_22_1.F,v 1.2 2005-12-19 19:03:34 + eomccsdtq_x3_17_3.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_x3_14_4.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_x3_14_5.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_y2_22.F,v 1.2 2005-12-19 19:04:14 kowalski + eomccsdtq_y1_5_7.F,v 1.2 2005-12-19 19:04:09 kowalsk + eomccsdtq_x3_13_3_2.F,v 1.2 2005-12-19 19:03:53 kowa + eomccsdtq_x2_14_1.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_x4_1_7.F,v 1.2 2005-12-19 19:03:58 kowalsk + eomccsdtq_density1_3_8.F,v 1.2 2005-12-19 19:03:44 k + eomccsdtq_density1_5_8.F,v 1.2 2005-12-19 19:03:46 k + eomccsdtq_y1_7_13_1.F,v 1.2 2005-12-19 19:04:09 kowa + OFFSET_eomccsdtq_x3_21_1.F,v 1.2 2005-12-19 19:03:32 + eomccsdtq_y2_9_2_2_2.F,v 1.2 2005-12-19 19:04:18 kow + eomccsdtq_y1_19_5_1.F,v 1.2 2005-12-19 19:04:06 kowa + OFFSET_eomccsdtq_y3_24_1.F,v 1.2 2005-12-19 19:03:41 + OFFSET_eomccsdtq_y1_19_22_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y2_12_13_2.F,v 1.2 2005-12-19 19:04:12 kow + eomccsdtq_y1_19_4.F,v 1.2 2005-12-19 19:04:06 kowals + eomccsdtq_y1_21_2.F,v 1.2 2005-12-19 19:04:07 kowals + eomccsdtq_y4_15.F,v 1.2 2005-12-19 19:04:22 kowalski + OFFSET_eomccsdtq_x3_9_1.F,v 1.2 2005-12-19 19:03:33 + eomccsdtq_y1_14_4.F,v 1.2 2005-12-19 19:04:03 kowals + eomccsdtq_y3_7_1.F,v 1.2 2005-12-19 19:04:22 kowalsk + eomccsdtq_x3.F,v 1.4 2008-10-03 03:49:02 jhammond + OFFSET_eomccsdtq_x4_10_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_12_2_3_1.F,v 1.2 2005-12-19 19:04:12 ko + eomccsdtq_x4_10_1_1.F,v 1.2 2005-12-19 19:03:55 kowa + eomccsdtq_x3_12_1.F,v 1.2 2005-12-19 19:03:52 kowals + eomccsdtq_x4_18_1.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_density1_5_4_6_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_5_3.F,v 1.2 2005-12-19 19:03:55 kowalsk + eomccsdtq_density1_3_6_3.F,v 1.2 2005-12-19 19:03:44 + eomccsdtq_x4_9_8.F,v 1.2 2005-12-19 19:04:01 kowalsk + OFFSET_eomccsdtq_y1_7_6_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y1_19_23_1.F,v 1.2 2005-12-19 19:04:05 kow + OFFSET_eomccsdtq_y1_2_1.F,v 1.2 2005-12-19 19:03:38 + eomccsdtq_y1_19_16.F,v 1.2 2005-12-19 19:04:04 kowal + OFFSET_eomccsdtq_x4_9_9_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x4_10_1_2_2.F,v 1.2 2005-12-19 19:03:55 ko + eomccsdtq_y1_21_1.F,v 1.2 2005-12-19 19:04:07 kowals + eomccsdtq_x4_8_1_2_1.F,v 1.2 2005-12-19 19:03:59 kow + eomccsdtq_x4_9_4.F,v 1.2 2005-12-19 19:04:00 kowalsk + eomccsdtq_y1_19_12_2.F,v 1.2 2005-12-19 19:04:04 kow + eomccsdtq_x2_12_1_1.F,v 1.2 2005-12-19 19:03:48 kowa + OFFSET_eomccsdtq_y2_10_4_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y2_19_5_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_density1_6_3.F,v 1.2 2005-12-19 19:03:46 k + eomccsdtq_density1_3_3.F,v 1.2 2005-12-19 19:03:43 k + OFFSET_eomccsdtq_x3_19_1.F,v 1.2 2005-12-19 19:03:32 + OFFSET_eomccsdtq_y1_14_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_8_2.F,v 1.2 2005-12-19 19:03:55 kowalsk + eomccsdtq_y3_7_2_2.F,v 1.2 2005-12-19 19:04:22 kowal + OFFSET_eomccsdtq_y2_9_5_1.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_y3_10_3_1.F,v 1.2 2005-12-19 19:04:18 kowa + eomccsdtq_x2_12_7_2.F,v 1.2 2005-12-19 19:03:49 kowa + eomccsdtq_density1_5_10_2.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_y3_6_1.F,v 1.2 2005-12-19 19:04:21 kowalsk + OFFSET_eomccsdtq_x4_9_4_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y4_8_4.F,v 1.2 2005-12-19 19:04:23 kowalsk + OFFSET_eomccsdtq_y1_21_1.F,v 1.2 2005-12-19 19:03:37 + eomccsdtq_y2_10_2_3.F,v 1.2 2005-12-19 19:04:11 kowa + OFFSET_eomccsdtq_x4_8_3_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y1_16.F,v 1.2 2005-12-19 19:04:03 kowalski + OFFSET_eomccsdtq_y1_19_13_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_x4_9_9_1.F,v 1.2 2005-12-19 19:04:01 kowal + eomccsdtq_y2_10_1.F,v 1.2 2005-12-19 19:04:11 kowals + eomccsdtq_y2_6.F,v 1.2 2005-12-19 19:04:17 kowalski + eomccsdtq_y1_14_6_1_1.F,v 1.2 2005-12-19 19:04:03 ko + eomccsdtq_x3_9_1.F,v 1.2 2005-12-19 19:03:55 kowalsk + eomccsdtq_y1_13_4_4.F,v 1.2 2005-12-19 19:04:02 kowa + eomccsdtq_y2_23_3_2.F,v 1.2 2005-12-19 19:04:15 kowa + eomccsdtq_y2_12_4_1.F,v 1.2 2005-12-19 19:04:12 kowa + eomccsdtq_y1_15_6_1.F,v 1.2 2005-12-19 19:04:03 kowa + OFFSET_eomccsdtq_y3_19_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y4_10_1.F,v 1.2 2005-12-19 19:04:22 kowals + eomccsdtq_y2_12_13_1.F,v 1.2 2005-12-19 19:04:12 kow + OFFSET_eomccsdtq_density1_5_12_5_1.F,v 1.2 2005-12-1 + eomccsdtq_y1_4_7.F,v 1.2 2005-12-19 19:04:08 kowalsk + eomccsdtq_y2_29_3_1_1.F,v 1.2 2005-12-19 19:04:17 ko + OFFSET_eomccsdtq_x2_12_1_2_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y3_27_1_1.F,v 1.2 2005-12-19 19:04:21 kowa + OFFSET_eomccsdtq_x4_10_2_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x2_13_1.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_y3_16_2.F,v 1.2 2005-12-19 19:04:19 kowals + OFFSET_eomccsdtq_x3_11_7_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_12_3_1.F,v 1.2 2005-12-19 19:04:12 kowa + OFFSET_eomccsdtq_x4_10_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_4_3_2.F,v 1.2 2005-12-19 19:04:08 kowal + eomccsdtq_y3_4.F,v 1.2 2005-12-19 19:04:21 kowalski + eomccsdtq_x4_19_1.F,v 1.2 2005-12-19 19:03:57 kowals + OFFSET_eomccsdtq_x4_14_2_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_13_2_1.F,v 1.2 2005-12-19 19:03:53 kowa + OFFSET_eomccsdtq_x4_20_1.F,v 1.2 2005-12-19 19:03:34 + eomccsdtq_y1_19_18_1_1.F,v 1.2 2005-12-19 19:04:05 k + eomccsdtq_density1_1_1.F,v 1.2 2005-12-19 19:03:42 k + OFFSET_eomccsdtq_x3_16_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_9.F,v 1.2 2005-12-19 19:04:00 kowalski + OFFSET_eomccsdtq_y1_19_2_6_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_x4_9_2_2_1.F,v 1.2 2005-12-19 19:04:00 kow + OFFSET_eomccsdtq_x4_13_1_2_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y1_19_8.F,v 1.2 2005-12-19 19:04:06 kowals + eomccsdtq_x2_1_2_1.F,v 1.2 2005-12-19 19:03:50 kowal + OFFSET_eomccsdtq_x4_13_9_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_3_4.F,v 1.2 2005-12-19 19:03:54 kowalsk + OFFSET_eomccsdtq_density1_2_2_1.F,v 1.2 2005-12-19 1 + eomccsdtq_y4_6_2.F,v 1.2 2005-12-19 19:04:23 kowalsk + eomccsdtq_x3_11_10.F,v 1.2 2005-12-19 19:03:51 kowal + eomccsdtq_y1_1_4.F,v 1.2 2005-12-19 19:04:07 kowalsk + eomccsdtq_y2_17_1.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_density1_5_4_5_3.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_12_10_2.F,v 1.2 2005-12-19 19:04:12 kow + eomccsdtq_y1_19_22_1_1.F,v 1.2 2005-12-19 19:04:05 k + eomccsdtq_x2_14_4.F,v 1.2 2005-12-19 19:03:49 kowals + OFFSET_eomccsdtq_y4_14_1.F,v 1.2 2005-12-19 19:03:42 + eomccsdtq_x2_10.F,v 1.2 2005-12-19 19:03:48 kowalski + eomccsdtq_y1_17.F,v 1.2 2005-12-19 19:04:03 kowalski + eomccsdtq_y3.F,v 1.4 2008-10-03 03:49:02 jhammond + OFFSET_eomccsdtq_y1_19_17_1.F,v 1.2 2005-12-19 19:03 + OFFSET_eomccsdtq_y3_11_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_17.F,v 1.2 2005-12-19 19:03:57 kowalski + eomccsdtq_y1_7_4_2_1.F,v 1.2 2005-12-19 19:04:10 kow + OFFSET_eomccsdtq_x4_14_5_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_density1_5_4_8_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y2_23_3_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y1_21_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_11_8_1.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_x4_9_10_1.F,v 1.2 2005-12-19 19:04:00 kowa + OFFSET_eomccsdtq_y1_5_4_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y2_10_4_1.F,v 1.2 2005-12-19 19:04:11 kowa + OFFSET_eomccsdtq_x4_9_1_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y1_19_21_1.F,v 1.2 2005-12-19 19:04:05 kow + eomccsdtq_density1_5_14_1.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_y2_9_3_1.F,v 1.2 2005-12-19 19:04:18 kowal + eomccsdtq_y2_12_7_3.F,v 1.2 2005-12-19 19:04:13 kowa + eomccsdtq_y1_7_2_2_2_2.F,v 1.2 2005-12-19 19:04:09 k + eomccsdtq_y1_17_1_1.F,v 1.2 2005-12-19 19:04:03 kowa + eomccsdtq_y3_10_2.F,v 1.2 2005-12-19 19:04:18 kowals + eomccsdtq_x4_13_3.F,v 1.2 2005-12-19 19:03:56 kowals + eomccsdtq_x4_1_3.F,v 1.2 2005-12-19 19:03:58 kowalsk + eomccsdtq_y4.F,v 1.4 2008-10-03 03:49:02 jhammond + eomccsdtq_x2_1_4.F,v 1.2 2005-12-19 19:03:50 kowalsk + eomccsdtq_x3_1_4.F,v 1.2 2005-12-19 19:03:54 kowalsk + eomccsdtq_y2_4_1.F,v 1.2 2005-12-19 19:04:17 kowalsk + eomccsdtq_y2_10_3_1.F,v 1.2 2005-12-19 19:04:11 kowa + eomccsdtq_x4_10_2.F,v 1.2 2005-12-19 19:03:55 kowals + eomccsdtq_x3_11_9.F,v 1.2 2005-12-19 19:03:52 kowals + eomccsdtq_y3_27_1.F,v 1.2 2005-12-19 19:04:21 kowals + OFFSET_eomccsdtq_y1_7_2_5_1.F,v 1.2 2005-12-19 19:03 + OFFSET_eomccsdtq_x2_14_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x2_18_1.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_x4_8_4.F,v 1.2 2005-12-19 19:03:59 kowalsk + eomccsdtq_y1_7_9_2.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_y2_22_2_3.F,v 1.2 2005-12-19 19:04:14 kowa + eomccsdtq_y2_6_2_2.F,v 1.2 2005-12-19 19:04:17 kowal + eomccsdtq_y3_24_1_1.F,v 1.2 2005-12-19 19:04:20 kowa + eomccsdtq_y1_20_8_1.F,v 1.2 2005-12-19 19:04:07 kowa + eomccsdtq_x2_12_3_1.F,v 1.2 2005-12-19 19:03:49 kowa + eomccsdtq_density1_6_6_1.F,v 1.2 2005-12-19 19:03:47 + eomccsdtq_x4_1_2.F,v 1.2 2005-12-19 19:03:57 kowalsk + eomccsdtq_y1_14_6_1_2.F,v 1.2 2005-12-19 19:04:03 ko + eomccsdtq_y2_10_4.F,v 1.2 2005-12-19 19:04:11 kowals + OFFSET_eomccsdtq_y3_6_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_x4_8_3_2.F,v 1.2 2005-12-19 19:03:59 kowal + OFFSET_eomccsdtq_y3_12_6_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y1_22_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_11_6.F,v 1.2 2005-12-19 19:03:52 kowals + eomccsdtq_y1_19_2_2.F,v 1.2 2005-12-19 19:04:05 kowa + eomccsdtq_x3_6_2.F,v 1.2 2005-12-19 19:03:55 kowalsk + OFFSET_eomccsdtq_y1_12_6_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_density1_5_7.F,v 1.2 2005-12-19 19:03:46 k + OFFSET_eomccsdtq_x3_11_6_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_density1_5_7_1.F,v 1.2 2005-12-19 1 + eomccsdtq_y1_20_5.F,v 1.2 2005-12-19 19:04:07 kowals + eomccsdtq_y1_7_13.F,v 1.2 2005-12-19 19:04:09 kowals + OFFSET_eomccsdtq_y1_21_2_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_19_6_2.F,v 1.2 2005-12-19 19:04:06 kowa + eomccsdtq_y1_13_1.F,v 1.2 2005-12-19 19:04:02 kowals + eomccsdtq_y1_19_20.F,v 1.2 2005-12-19 19:04:05 kowal + eomccsdtq_y2_22_5.F,v 1.2 2005-12-19 19:04:14 kowals + eomccsdtq_y2_21_2.F,v 1.2 2005-12-19 19:04:14 kowals + eomccsdtq_density1_3_6.F,v 1.2 2005-12-19 19:03:44 k + eomccsdtq_x2_16.F,v 1.2 2005-12-19 19:03:49 kowalski + OFFSET_eomccsdtq_density1_5_4_8_1.F,v 1.2 2005-12-19 + OFFSET_eomccsdtq_y1_17_2_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_13_13_1.F,v 1.2 2005-12-19 19:04:02 kow + eomccsdtq_x4_5_2_2.F,v 1.2 2005-12-19 19:03:59 kowal + eomccsdtq_x4_13_7.F,v 1.2 2005-12-19 19:03:56 kowals + OFFSET_eomccsdtq_y3_3_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_y2_19_5_2.F,v 1.2 2005-12-19 19:04:14 kowa + OFFSET_eomccsdtq_y2_12_2_2_2_1.F,v 1.2 2005-12-19 19 + eomccsdtq_y2_16_2.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_y2_27.F,v 1.2 2005-12-19 19:04:16 kowalski + eomccsdtq_y2_21.F,v 1.2 2005-12-19 19:04:14 kowalski + OFFSET_eomccsdtq_y2_4_1.F,v 1.2 2005-12-19 19:03:40 + eomccsdtq_y1_14_4_1.F,v 1.2 2005-12-19 19:04:03 kowa + eomccsdtq_x3_1_3.F,v 1.2 2005-12-19 19:03:54 kowalsk + eomccsdtq_y3_5_3.F,v 1.2 2005-12-19 19:04:21 kowalsk + eomccsdtq_x3_13_1_4.F,v 1.2 2005-12-19 19:03:53 kowa + OFFSET_eomccsdtq_density1_3_8_1.F,v 1.2 2005-12-19 1 + eomccsdtq_x3_17_3_1.F,v 1.2 2005-12-19 19:03:53 kowa + eomccsdtq_y1_7_5_1.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_x4_9_3_2.F,v 1.2 2005-12-19 19:04:00 kowal + OFFSET_eomccsdtq_density1_6_4_1.F,v 1.2 2005-12-19 1 + eomccsdtq_y2_11_7_1.F,v 1.2 2005-12-19 19:04:12 kowa + eomccsdtq_y2_12_14_2.F,v 1.2 2005-12-19 19:04:12 kow + eomccsdtq_x4_22_1.F,v 1.2 2005-12-19 19:03:58 kowals + eomccsdtq_y1_19_11_1.F,v 1.2 2005-12-19 19:04:04 kow + OFFSET_eomccsdtq_y1_5_3_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x3_11_3_1.F,v 1.2 2005-12-19 19:03:52 kowa + OFFSET_eomccsdtq_y2_11_6_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_density1_5_4_5_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y3_12.F,v 1.2 2005-12-19 19:04:19 kowalski + eomccsdtq_x4_13_1_2.F,v 1.2 2005-12-19 19:03:56 kowa + OFFSET_eomccsdtq_x4_13_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y3_11_1.F,v 1.2 2005-12-19 19:04:18 kowals + OFFSET_eomccsdtq_x3_5_2_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x4_9_1_2_1.F,v 1.2 2005-12-19 19:04:00 kow + eomccsdtq_x4_8_6_1_2.F,v 1.2 2005-12-19 19:03:59 kow + eomccsdtq_y1_18.F,v 1.2 2005-12-19 19:04:04 kowalski + eomccsdtq_y2_28_2.F,v 1.2 2005-12-19 19:04:16 kowals + OFFSET_eomccsdtq_y3_11_5_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y3_27_2_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y3_12_3_1.F,v 1.2 2005-12-19 19:04:19 kowa + eomccsdtq_x3_12_4_1.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_x4_1_5_1.F,v 1.2 2005-12-19 19:03:58 kowal + eomccsdtq_y4_10_2.F,v 1.2 2005-12-19 19:04:22 kowals + eomccsdtq_y2.F,v 1.4 2008-10-03 03:49:02 jhammond + eomccsdtq_density1_5_13.F,v 1.2 2005-12-19 19:03:45 + OFFSET_eomccsdtq_y1_19_3_2_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_density1_5_13_2.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_x3_1_4_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x4_15_2.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_x3_10.F,v 1.2 2005-12-19 19:03:51 kowalski + eomccsdtq_x3_14_2_1.F,v 1.2 2005-12-19 19:03:53 kowa + eomccsdtq_density1_5_4_3.F,v 1.2 2005-12-19 19:03:45 + eomccsdtq_y1_19_1_3.F,v 1.2 2005-12-19 19:04:05 kowa + eomccsdtq_y2_19_1.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_y2_12_4_2.F,v 1.2 2005-12-19 19:04:12 kowa + eomccsdtq_x4_13.F,v 1.2 2005-12-19 19:03:56 kowalski + eomccsdtq_x4_13_3_2.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_x3_14_2.F,v 1.2 2005-12-19 19:03:53 kowals + OFFSET_eomccsdtq_x4_1_3_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y3_3_2.F,v 1.2 2005-12-19 19:04:21 kowalsk + eomccsdtq_x4_3_1.F,v 1.2 2005-12-19 19:03:58 kowalsk + eomccsdtq_x3_18_2.F,v 1.2 2005-12-19 19:03:53 kowals + OFFSET_eomccsdtq_x4_19_1.F,v 1.2 2005-12-19 19:03:33 + eomccsdtq_x3_3_2_2.F,v 1.2 2005-12-19 19:03:54 kowal + OFFSET_eomccsdtq_y2_10_1.F,v 1.2 2005-12-19 19:03:38 + eomccsdtq_y1_7_4.F,v 1.2 2005-12-19 19:04:10 kowalsk + OFFSET_eomccsdtq_x3_6_1.F,v 1.2 2005-12-19 19:03:33 + eomccsdtq_y1_17_2.F,v 1.2 2005-12-19 19:04:04 kowals + eomccsdtq_y1_19.F,v 1.2 2005-12-19 19:04:04 kowalski + eomccsdtq_y1_20_8_1_1.F,v 1.2 2005-12-19 19:04:07 ko + eomccsdtq_y1_17_5.F,v 1.2 2005-12-19 19:04:04 kowals + eomccsdtq_y1_20_2_2.F,v 1.2 2005-12-19 19:04:07 kowa + eomccsdtq_x2_12_7_3_1.F,v 1.2 2005-12-19 19:03:49 ko + OFFSET_eomccsdtq_y1_7_1.F,v 1.2 2005-12-19 19:03:38 + eomccsdtq_density1_5_8_2.F,v 1.2 2005-12-19 19:03:46 + OFFSET_eomccsdtq_y2_30_2_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x3_13_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_14_6_1_3.F,v 1.2 2005-12-19 19:04:03 ko + OFFSET_eomccsdtq_x3_5_1.F,v 1.2 2005-12-19 19:03:32 + eomccsdtq_y2_22_1.F,v 1.2 2005-12-19 19:04:14 kowals + eomccsdtq_y2_9_7.F,v 1.2 2005-12-19 19:04:18 kowalsk + eomccsdtq_x4_10_4_1.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_density1_5_4_2.F,v 1.2 2005-12-19 19:03:45 + OFFSET_eomccsdtq_y4_6_4_1.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_y1_10_1.F,v 1.2 2005-12-19 19:04:01 kowals + eomccsdtq_density1_5_10_1.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_density1_3_6_1.F,v 1.2 2005-12-19 1 + eomccsdtq_y2_22_2_1.F,v 1.2 2005-12-19 19:04:14 kowa + eomccsdtq_y3_19_3.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_x2_18.F,v 1.2 2005-12-19 19:03:49 kowalski + OFFSET_eomccsdtq_x4_8_7_3_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y1_20_1_4.F,v 1.2 2005-12-19 19:04:07 kowa + eomccsdtq_y4_5_3.F,v 1.2 2005-12-19 19:04:22 kowalsk + eomccsdtq_x4_2_4.F,v 1.2 2005-12-19 19:03:58 kowalsk + eomccsdtq_x3_12_7.F,v 1.2 2005-12-19 19:03:52 kowals + OFFSET_eomccsdtq_y2_10_2_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_22_3_1.F,v 1.2 2005-12-19 19:04:08 kowa + eomccsdtq_y1_13_8.F,v 1.2 2005-12-19 19:04:03 kowals + eomccsdtq_density1_5_12_5_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_x4_2_2.F,v 1.2 2005-12-19 19:03:58 kowalsk + OFFSET_eomccsdtq_y1_8_1.F,v 1.2 2005-12-19 19:03:38 + eomccsdtq_y1_1_1.F,v 1.2 2005-12-19 19:04:06 kowalsk + eomccsdtq_y3_5_2_1.F,v 1.2 2005-12-19 19:04:21 kowal + eomccsdtq_y3_12_5.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_y4_7_2_2.F,v 1.2 2005-12-19 19:04:23 kowal + eomccsdtq_y1_2_3_1.F,v 1.2 2005-12-19 19:04:08 kowal + OFFSET_eomccsdtq_x4_8_5_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x4_21_2.F,v 1.2 2005-12-19 19:03:58 kowals + eomccsdtq_denominator.F,v 1.4 2008-10-03 03:49:02 jh + eomccsdtq_denominator.F,v 1.4 2008-10-03 03:49:02 jh + eomccsdtq_denominator.F,v 1.4 2008-10-03 03:49:02 jh + eomccsdtq_denominator.F,v 1.4 2008-10-03 03:49:02 jh + eomccsdtq_denominator.F,v 1.4 2008-10-03 03:49:02 jh + eomccsdtq_y1_13_12_2_1.F,v 1.2 2005-12-19 19:04:02 k + OFFSET_eomccsdtq_y1_1_1.F,v 1.2 2005-12-19 19:03:37 + eomccsdtq_x2_6_2.F,v 1.2 2005-12-19 19:03:51 kowalsk + OFFSET_eomccsdtq_x4_11_2_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_8_1.F,v 1.2 2005-12-19 19:03:59 kowalsk + eomccsdtq_y2_10_6.F,v 1.2 2005-12-19 19:04:11 kowals + OFFSET_eomccsdtq_x3_12_7_3_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_x2_3.F,v 1.2 2005-12-19 19:03:51 kowalski + OFFSET_eomccsdtq_y1_5_1.F,v 1.2 2005-12-19 19:03:38 + eomccsdtq_y3_21_1.F,v 1.2 2005-12-19 19:04:20 kowals + OFFSET_eomccsdtq_y4_15_2_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y3_14_2.F,v 1.2 2005-12-19 19:04:19 kowals + OFFSET_eomccsdtq_y2_17_1.F,v 1.2 2005-12-19 19:03:39 + OFFSET_eomccsdtq_x4_13_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_16_4.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_y1_20_6_1_4_1.F,v 1.2 2005-12-19 19:04:07 + eomccsdtq_y1_7_1.F,v 1.2 2005-12-19 19:04:09 kowalsk + OFFSET_eomccsdtq_y1_17_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_11_1_1.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_x3_20_1.F,v 1.2 2005-12-19 19:03:54 kowals + eomccsdtq_x4_8_6_1.F,v 1.2 2005-12-19 19:03:59 kowal + eomccsdtq_x2_12_7_1.F,v 1.2 2005-12-19 19:03:49 kowa + eomccsdtq_y2_25_3_3.F,v 1.2 2005-12-19 19:04:15 kowa + eomccsdtq_x4_1_5_2.F,v 1.2 2005-12-19 19:03:58 kowal + eomccsdtq_y1_20_7.F,v 1.2 2005-12-19 19:04:07 kowals + OFFSET_eomccsdtq_y1_20_7_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y3_10_2_1.F,v 1.2 2005-12-19 19:04:18 kowa + eomccsdtq_y1_15_5_1.F,v 1.2 2005-12-19 19:04:03 kowa + eomccsdtq_y2_29_4.F,v 1.2 2005-12-19 19:04:17 kowals + eomccsdtq_y3_11_3_2.F,v 1.2 2005-12-19 19:04:19 kowa + OFFSET_eomccsdtq_y2_11_1.F,v 1.2 2005-12-19 19:03:38 + OFFSET_eomccsdtq_y1_19_1_5_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y3_18_1.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_y1_7_2_2_3.F,v 1.2 2005-12-19 19:04:09 kow + eomccsdtq_x4_9_11.F,v 1.2 2005-12-19 19:04:00 kowals + eomccsdtq_density1_5_15_1.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_y3_25_1.F,v 1.2 2005-12-19 19:04:20 kowals + OFFSET_eomccsdtq_x4_10_1_2_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_x4_8_8.F,v 1.2 2005-12-19 19:04:00 kowalsk + eomccsdtq_y2_4_2_2.F,v 1.2 2005-12-19 19:04:17 kowal + eomccsdtq_x3_13_4.F,v 1.2 2005-12-19 19:03:53 kowals + OFFSET_eomccsdtq_x3_1_1.F,v 1.2 2005-12-19 19:03:32 + eomccsdtq_y1_13_7.F,v 1.2 2005-12-19 19:04:02 kowals + eomccsdtq_x2_17_2.F,v 1.2 2005-12-19 19:03:49 kowals + OFFSET_eomccsdtq_density1_2_1.F,v 1.2 2005-12-19 19: + eomccsdtq_x2_3_3.F,v 1.2 2005-12-19 19:03:51 kowalsk + OFFSET_eomccsdtq_y3_5_2_1.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_x3_11_10_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_x4_8_6_1_1.F,v 1.2 2005-12-19 19:03:59 kow + eomccsdtq_x3_5.F,v 1.2 2005-12-19 19:03:54 kowalski + eomccsdtq_x2_6_1.F,v 1.2 2005-12-19 19:03:51 kowalsk + OFFSET_eomccsdtq_y1_22_3_1_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y1_13_6.F,v 1.2 2005-12-19 19:04:02 kowals + OFFSET_eomccsdtq_y1_14_1.F,v 1.2 2005-12-19 19:03:36 + eomccsdtq_density1_5_4_5.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_y4_6_3.F,v 1.2 2005-12-19 19:04:23 kowalsk + OFFSET_eomccsdtq_y1_19_1_2_2_1.F,v 1.2 2005-12-19 19 + eomccsdtq_x4_8_3.F,v 1.2 2005-12-19 19:03:59 kowalsk + OFFSET_eomccsdtq_y1_7_2_2_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_density1_5_7_3.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_x3_5_2_2.F,v 1.2 2005-12-19 19:03:55 kowal + eomccsdtq_y3_19_1.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_y1_19_18_1.F,v 1.2 2005-12-19 19:04:05 kow + eomccsdtq_y2_28_2_1.F,v 1.2 2005-12-19 19:04:16 kowa + OFFSET_eomccsdtq_x3_1_5_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x2_1_4_2.F,v 1.2 2005-12-19 19:03:50 kowal + eomccsdtq_y3_10_3.F,v 1.2 2005-12-19 19:04:18 kowals + eomccsdtq_y2_16_3.F,v 1.2 2005-12-19 19:04:13 kowals + OFFSET_eomccsdtq_y1_19_20_1_1.F,v 1.2 2005-12-19 19: + eomccsdtq_x4_5_1.F,v 1.2 2005-12-19 19:03:59 kowalsk + eomccsdtq_x3_12_8.F,v 1.2 2005-12-19 19:03:52 kowals + OFFSET_eomccsdtq_y1_19_9_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_5_4.F,v 1.2 2005-12-19 19:04:17 kowalsk + eomccsdtq_y2_4_2_1.F,v 1.2 2005-12-19 19:04:17 kowal + OFFSET_eomccsdtq_y1_13_6_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_density1_5_9_1.F,v 1.2 2005-12-19 1 + eomccsdtq_x4_1.F,v 1.2 2005-12-19 19:03:55 kowalski + eomccsdtq_y4_7_2_1.F,v 1.2 2005-12-19 19:04:23 kowal + eomccsdtq_y1_20_6_1_1.F,v 1.2 2005-12-19 19:04:07 ko + eomccsdtq_x4_16_3.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_x3_18_1.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_x4_2.F,v 1.2 2005-12-19 19:03:58 kowalski + eomccsdtq_density1_5_4_7_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y3_12_4.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_x4_15.F,v 1.2 2005-12-19 19:03:57 kowalski + eomccsdtq_y1_4_2.F,v 1.2 2005-12-19 19:04:08 kowalsk + eomccsdtq_y1_19_6_4.F,v 1.2 2005-12-19 19:04:06 kowa + OFFSET_eomccsdtq_y1_19_21_1.F,v 1.2 2005-12-19 19:03 + OFFSET_eomccsdtq_density1_4_2_1.F,v 1.2 2005-12-19 1 + eomccsdtq_y1_7_2_2_1.F,v 1.2 2005-12-19 19:04:09 kow + eomccsdtq_y1_21_2_1_2.F,v 1.2 2005-12-19 19:04:07 ko + OFFSET_eomccsdtq_y1_19_2_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_10_1_3.F,v 1.2 2005-12-19 19:03:55 kowa + OFFSET_eomccsdtq_density1_5_17_1.F,v 1.2 2005-12-19 + eomccsdtq_x3_21.F,v 1.2 2005-12-19 19:03:54 kowalski + eomccsdtq_y3_26_2_1.F,v 1.2 2005-12-19 19:04:20 kowa + eomccsdtq_density1_5_12_5.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_x2_1_3.F,v 1.2 2005-12-19 19:03:50 kowalsk + eomccsdtq_x4_1_2_2_1.F,v 1.2 2005-12-19 19:03:58 kow + eomccsdtq_y3_6.F,v 1.2 2005-12-19 19:04:21 kowalski + eomccsdtq_x3_11_8.F,v 1.2 2005-12-19 19:03:52 kowals + OFFSET_eomccsdtq_density1_5_6_1.F,v 1.2 2005-12-19 1 + eomccsdtq_x4_8_11_1.F,v 1.2 2005-12-19 19:03:59 kowa + OFFSET_eomccsdtq_x3_2_3_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y2_12_6.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_y1_7_10_2.F,v 1.2 2005-12-19 19:04:09 kowa + eomccsdtq_x2_1_2.F,v 1.2 2005-12-19 19:03:50 kowalsk + eomccsdtq_y1_19_2.F,v 1.2 2005-12-19 19:04:05 kowals + eomccsdtq_y2_22_3_2.F,v 1.2 2005-12-19 19:04:14 kowa + eomccsdtq_x4_2_3_2.F,v 1.2 2005-12-19 19:03:58 kowal + eomccsdtq_y1_17_1_4_1.F,v 1.2 2005-12-19 19:04:03 ko + OFFSET_eomccsdtq_x3_3_1.F,v 1.2 2005-12-19 19:03:32 + eomccsdtq_density1_5_6.F,v 1.2 2005-12-19 19:03:46 k + OFFSET_eomccsdtq_x2_15_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_19_19_1_1.F,v 1.2 2005-12-19 19:04:05 k + eomccsdtq_y3_10_5_1.F,v 1.2 2005-12-19 19:04:18 kowa + OFFSET_eomccsdtq_y1_19_18_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_density1_6_1.F,v 1.2 2005-12-19 19:03:46 k + eomccsdtq_x3_17_1.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_y1_19_2_5_2.F,v 1.2 2005-12-19 19:04:06 ko + eomccsdtq_y2_13_4.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_y4_2.F,v 1.2 2005-12-19 19:04:22 kowalski + eomccsdtq_y2_5_1.F,v 1.2 2005-12-19 19:04:17 kowalsk + OFFSET_eomccsdtq_x3_1_2_2_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y2_10_2_2_2.F,v 1.2 2005-12-19 19:04:11 ko + eomccsdtq_y1_11_2.F,v 1.2 2005-12-19 19:04:01 kowals + eomccsdtq_y2_28_2_1_1.F,v 1.2 2005-12-19 19:04:16 ko + eomccsdtq_y2_12_6_2.F,v 1.2 2005-12-19 19:04:13 kowa + eomccsdtq_y3_17.F,v 1.2 2005-12-19 19:04:19 kowalski + eomccsdtq_y2_16_1.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_x3_1_4_2.F,v 1.2 2005-12-19 19:03:54 kowal + eomccsdtq_y1_17_4.F,v 1.2 2005-12-19 19:04:04 kowals + eomccsdtq_y2_10_2_1.F,v 1.2 2005-12-19 19:04:11 kowa + OFFSET_eomccsdtq_y1_19_1.F,v 1.2 2005-12-19 19:03:36 + eomccsdtq_x3_12_10.F,v 1.2 2005-12-19 19:03:52 kowal + eomccsdtq_y3_21.F,v 1.2 2005-12-19 19:04:20 kowalski + eomccsdtq_y1_14_5_2.F,v 1.2 2005-12-19 19:04:03 kowa + eomccsdtq_x2_16_1.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_density1_1_3.F,v 1.2 2005-12-19 19:03:42 k + OFFSET_eomccsdtq_y2_11_3_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x4_8_10_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y1_4_2_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x3_1_5.F,v 1.2 2005-12-19 19:03:54 kowalsk + eomccsdtq_y1_8_2.F,v 1.2 2005-12-19 19:04:10 kowalsk + eomccsdtq_y2_28_2_1_3.F,v 1.2 2005-12-19 19:04:16 ko + eomccsdtq_y2_2_1.F,v 1.2 2005-12-19 19:04:17 kowalsk + eomccsdtq_y2_12_14_1.F,v 1.2 2005-12-19 19:04:12 kow + OFFSET_eomccsdtq_y3_7_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_x3_13_2.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_x2_1_1.F,v 1.2 2005-12-19 19:03:49 kowalsk + OFFSET_eomccsdtq_y2_22_7_1_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y2_15_2.F,v 1.2 2005-12-19 19:04:13 kowals + OFFSET_eomccsdtq_density1_5_12_1.F,v 1.2 2005-12-19 + OFFSET_eomccsdtq_x4_18_1.F,v 1.2 2005-12-19 19:03:33 + eomccsdtq_y1_20_1_2.F,v 1.2 2005-12-19 19:04:07 kowa + OFFSET_eomccsdtq_x4_13_7_3_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_x4_10_1_2_1.F,v 1.2 2005-12-19 19:03:55 ko + eomccsdtq_density1.F,v 1.4 2008-10-03 03:49:02 jhamm + eomccsdtq_y1_19_15_1_3_2.F,v 1.2 2005-12-19 19:04:04 + eomccsdtq_y3_11_7.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_x3_9_2.F,v 1.2 2005-12-19 19:03:55 kowalsk + OFFSET_eomccsdtq_y3_13_1.F,v 1.2 2005-12-19 19:03:41 + OFFSET_eomccsdtq_y2_12_1.F,v 1.2 2005-12-19 19:03:38 + OFFSET_eomccsdtq_y2_12_5_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_13.F,v 1.2 2005-12-19 19:04:02 kowalski + eomccsdtq_density1_5_11_3.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_y2_12_9_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_25_2.F,v 1.2 2005-12-19 19:04:15 kowals + eomccsdtq_density1_3_5_2.F,v 1.2 2005-12-19 19:03:43 + eomccsdtq_y3_8.F,v 1.2 2005-12-19 19:04:22 kowalski + eomccsdtq_x4_8_2_2.F,v 1.2 2005-12-19 19:03:59 kowal + OFFSET_eomccsdtq_x4_3_2_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x4_8_7_3_1.F,v 1.2 2005-12-19 19:03:59 kow + OFFSET_eomccsdtq_y1_18_1.F,v 1.2 2005-12-19 19:03:36 + eomccsdtq_x3_13_2_2.F,v 1.2 2005-12-19 19:03:53 kowa + eomccsdtq_y2_21_1.F,v 1.2 2005-12-19 19:04:14 kowals + OFFSET_eomccsdtq_density1_3_7_1.F,v 1.2 2005-12-19 1 + OFFSET_eomccsdtq_y2_5_1.F,v 1.2 2005-12-19 19:03:40 + eomccsdtq_y2_22_2_2.F,v 1.2 2005-12-19 19:04:14 kowa + eomccsdtq_y1_7_7_2.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_density1_5_17_1_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y2_19_5.F,v 1.2 2005-12-19 19:04:14 kowals + OFFSET_eomccsdtq_y4_5_1.F,v 1.2 2005-12-19 19:03:42 + OFFSET_eomccsdtq_x3_1_2_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y2_12_15_1.F,v 1.2 2005-12-19 19:04:12 kow + eomccsdtq_y1_7_13_3.F,v 1.2 2005-12-19 19:04:09 kowa + eomccsdtq_x4_11_2.F,v 1.2 2005-12-19 19:03:56 kowals + OFFSET_eomccsdtq_x4_9_5_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_density1_3_7_2.F,v 1.2 2005-12-19 19:03:44 + eomccsdtq_y1_7_9_1.F,v 1.2 2005-12-19 19:04:10 kowal + OFFSET_eomccsdtq_x2_8_1.F,v 1.2 2005-12-19 19:03:31 + OFFSET_eomccsdtq_y1_17_7_1_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y2_19_6_1_1.F,v 1.2 2005-12-19 19:04:14 ko + eomccsdtq_y2_11_7.F,v 1.2 2005-12-19 19:04:11 kowals + eomccsdtq_y1_20_3_2.F,v 1.2 2005-12-19 19:04:07 kowa + eomccsdtq_y1_7_5_2.F,v 1.2 2005-12-19 19:04:10 kowal + OFFSET_eomccsdtq_y2_22_8_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y2_22_5_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_10_1_2.F,v 1.2 2005-12-19 19:03:55 kowa + eomccsdtq_y1_7_8.F,v 1.2 2005-12-19 19:04:10 kowalsk + eomccsdtq_x4_22.F,v 1.2 2005-12-19 19:03:58 kowalski + eomccsdtq_x4_9_9.F,v 1.2 2005-12-19 19:04:01 kowalsk + eomccsdtq_density1_6_5_1.F,v 1.2 2005-12-19 19:03:47 + eomccsdtq_x3_11_1_3.F,v 1.2 2005-12-19 19:03:51 kowa + eomccsdtq_y1_22_1_2.F,v 1.2 2005-12-19 19:04:08 kowa + eomccsdtq_x3_1_2_1.F,v 1.2 2005-12-19 19:03:54 kowal + eomccsdtq_x4_2_3.F,v 1.2 2005-12-19 19:03:58 kowalsk + OFFSET_eomccsdtq_y3_10_2_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x4_8_2_1.F,v 1.2 2005-12-19 19:03:3 + OFFSET_eomccsdtq_density1_5_11_1.F,v 1.2 2005-12-19 + OFFSET_eomccsdtq_y2_12_2_5_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y1_15_1.F,v 1.2 2005-12-19 19:04:03 kowals + OFFSET_eomccsdtq_y1_4_5_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x2_12_4_2.F,v 1.2 2005-12-19 19:03:49 kowa + eomccsdtq_y2_12_6_2_2.F,v 1.2 2005-12-19 19:04:13 ko + eomccsdtq_y1_4_2_4.F,v 1.2 2005-12-19 19:04:08 kowal + eomccsdtq_y2_14_2.F,v 1.2 2005-12-19 19:04:13 kowals + OFFSET_eomccsdtq_x2_12_7_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y3_11_4_2.F,v 1.2 2005-12-19 19:04:19 kowa + eomccsdtq_y3_27_2.F,v 1.2 2005-12-19 19:04:21 kowals + eomccsdtq_x3_11_10_1.F,v 1.2 2005-12-19 19:03:51 kow + eomccsdtq_y1_19_19.F,v 1.2 2005-12-19 19:04:05 kowal + eomccsdtq_density1_5_4_5_4.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x4_8_11_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_12_3_2.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_y3_8_1.F,v 1.2 2005-12-19 19:04:22 kowalsk + eomccsdtq_y1_19_22_1.F,v 1.2 2005-12-19 19:04:05 kow + OFFSET_eomccsdtq_y2_22_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_12_2_5.F,v 1.2 2005-12-19 19:04:12 kowa + eomccsdtq_x2_14_1_1.F,v 1.2 2005-12-19 19:03:49 kowa + eomccsdtq_x2_19_1.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_y2_12_4.F,v 1.2 2005-12-19 19:04:12 kowals + eomccsdtq_x3_14_1.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_density1_5_11_4_1_1.F,v 1.2 2005-12-19 19: + eomccsdtq_y1_16_1.F,v 1.2 2005-12-19 19:04:03 kowals + eomccsdtq_x4_13_7_1.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_density1_6_5_3.F,v 1.2 2005-12-19 19:03:47 + eomccsdtq_y1_19_5_3.F,v 1.2 2005-12-19 19:04:06 kowa + eomccsdtq_x4_21_3.F,v 1.2 2005-12-19 19:03:58 kowals + eomccsdtq_x3_8.F,v 1.2 2005-12-19 19:03:55 kowalski + eomccsdtq_x4_5.F,v 1.2 2005-12-19 19:03:59 kowalski + OFFSET_eomccsdtq_x3_12_1_2_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y2_22_8_1_1.F,v 1.2 2005-12-19 19:04:15 ko + OFFSET_eomccsdtq_y1_7_15_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y2_28_1.F,v 1.2 2005-12-19 19:03:40 + eomccsdtq_y1_19_9_2.F,v 1.2 2005-12-19 19:04:06 kowa + eomccsdtq_y1_22_1_1.F,v 1.2 2005-12-19 19:04:07 kowa + eomccsdtq_y1_21_2_1_1.F,v 1.2 2005-12-19 19:04:07 ko + eomccsdtq_y1_19_1_4_2.F,v 1.2 2005-12-19 19:04:05 ko + eomccsdtq_x2_8.F,v 1.2 2005-12-19 19:03:51 kowalski + eomccsdtq_x4_1_1.F,v 1.2 2005-12-19 19:03:57 kowalsk + eomccsdtq_y2_11_2.F,v 1.2 2005-12-19 19:04:11 kowals + eomccsdtq_y2_29_3.F,v 1.2 2005-12-19 19:04:16 kowals + eomccsdtq_y3_10_2_2_2.F,v 1.2 2005-12-19 19:04:18 ko + eomccsdtq_y1_8_4.F,v 1.2 2005-12-19 19:04:11 kowalsk + OFFSET_eomccsdtq_y2_10_2_2_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y2_10_2_2.F,v 1.2 2005-12-19 19:04:11 kowa + eomccsdtq_x4_8_7_1.F,v 1.2 2005-12-19 19:03:59 kowal + OFFSET_eomccsdtq_y3_8_4_1.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_y1_19_16_2.F,v 1.2 2005-12-19 19:04:04 kow + OFFSET_eomccsdtq_x4_14_1.F,v 1.2 2005-12-19 19:03:33 + OFFSET_eomccsdtq_x4_6_1.F,v 1.2 2005-12-19 19:03:34 + OFFSET_eomccsdtq_y2_12_5_2_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y1_13_4_4_2.F,v 1.2 2005-12-19 19:04:02 ko + eomccsdtq_x4_16_1_2.F,v 1.2 2005-12-19 19:03:57 kowa + eomccsdtq_y1_4_1.F,v 1.2 2005-12-19 19:04:08 kowalsk + OFFSET_eomccsdtq_density1_6_7_1.F,v 1.2 2005-12-19 1 + eomccsdtq_x4_21_1.F,v 1.2 2005-12-19 19:03:58 kowals + eomccsdtq_y1_9.F,v 1.2 2005-12-19 19:04:11 kowalski + eomccsdtq_y1_13_9_2.F,v 1.2 2005-12-19 19:04:03 kowa + eomccsdtq_y1_19_3.F,v 1.2 2005-12-19 19:04:06 kowals + eomccsdtq_x4_9_2_1.F,v 1.2 2005-12-19 19:04:00 kowal + eomccsdtq_y1_17_1_3.F,v 1.2 2005-12-19 19:04:03 kowa + OFFSET_eomccsdtq_y1_17_1_4_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_density1_5_9.F,v 1.2 2005-12-19 19:03:46 k + eomccsdtq_y1_13_13_1_1_2.F,v 1.2 2005-12-19 19:04:02 + OFFSET_eomccsdtq_y1_19_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y4_7.F,v 1.2 2005-12-19 19:04:23 kowalski + OFFSET_eomccsdtq_y2_30_1.F,v 1.2 2005-12-19 19:03:40 + eomccsdtq_y2_22_6.F,v 1.2 2005-12-19 19:04:14 kowals + eomccsdtq_x4_1_5.F,v 1.2 2005-12-19 19:03:58 kowalsk + eomccsdtq_y2_19_4_1.F,v 1.2 2005-12-19 19:04:14 kowa + eomccsdtq_y1_6_2.F,v 1.2 2005-12-19 19:04:09 kowalsk + OFFSET_eomccsdtq_x2_12_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_density1_5_4_7.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_y3_5_1.F,v 1.2 2005-12-19 19:04:21 kowalsk + eomccsdtq_density1_6_6.F,v 1.2 2005-12-19 19:03:47 k + eomccsdtq_y1_7_6_2_1.F,v 1.2 2005-12-19 19:04:10 kow + OFFSET_eomccsdtq_y1_19_1_4_3_1.F,v 1.2 2005-12-19 19 + OFFSET_eomccsdtq_y2_29_3_1_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_x4_5_2_1.F,v 1.2 2005-12-19 19:03:59 kowal + eomccsdtq_x2_5_3.F,v 1.2 2005-12-19 19:03:51 kowalsk + eomccsdtq_y3_11_2_2_1.F,v 1.2 2005-12-19 19:04:18 ko + OFFSET_eomccsdtq_y2_27_2_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_22_7_1.F,v 1.2 2005-12-19 19:04:14 kowa + OFFSET_eomccsdtq_y1_19_24_1_1.F,v 1.2 2005-12-19 19: + eomccsdtq_x4_14_1_3.F,v 1.2 2005-12-19 19:03:57 kowa + eomccsdtq_y1_7_10_1.F,v 1.2 2005-12-19 19:04:09 kowa + OFFSET_eomccsdtq_y3_21_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_y2_13_1.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_y2_22_5_2.F,v 1.2 2005-12-19 19:04:14 kowa + eomccsdtq_x4_22_2.F,v 1.2 2005-12-19 19:03:58 kowals + eomccsdtq_y2_12_12.F,v 1.2 2005-12-19 19:04:12 kowal + eomccsdtq_y1_7.F,v 1.2 2005-12-19 19:04:09 kowalski + OFFSET_eomccsdtq_y1_13_5_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y1_22_4_1_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y2_4_2.F,v 1.2 2005-12-19 19:04:17 kowalsk + eomccsdtq_y1_4_2_1.F,v 1.2 2005-12-19 19:04:08 kowal + eomccsdtq_y2_9_2_2.F,v 1.2 2005-12-19 19:04:18 kowal + eomccsdtq_y1_19_2_4_1.F,v 1.2 2005-12-19 19:04:06 ko + eomccsdtq_y2_22_2_4.F,v 1.2 2005-12-19 19:04:14 kowa + OFFSET_eomccsdtq_x4_12_1.F,v 1.2 2005-12-19 19:03:33 + eomccsdtq_y1_22_2_1.F,v 1.2 2005-12-19 19:04:08 kowa + OFFSET_eomccsdtq_y1_19_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_11.F,v 1.2 2005-12-19 19:03:51 kowalski + eomccsdtq_y3_19_4_1.F,v 1.2 2005-12-19 19:04:20 kowa + eomccsdtq_y1_19_7.F,v 1.2 2005-12-19 19:04:06 kowals + eomccsdtq_y1_19_23.F,v 1.2 2005-12-19 19:04:05 kowal + OFFSET_eomccsdtq_density1_5_4_7_1.F,v 1.2 2005-12-19 + OFFSET_eomccsdtq_y2_12_13_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y2_22_3.F,v 1.2 2005-12-19 19:04:14 kowals + eomccsdtq_y1_19_9_1.F,v 1.2 2005-12-19 19:04:06 kowa + eomccsdtq_y1_14_2.F,v 1.2 2005-12-19 19:04:03 kowals + OFFSET_eomccsdtq_x2_12_9_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_density1_5_5_2.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_y3_11_4.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_y1_6_1.F,v 1.2 2005-12-19 19:04:09 kowalsk + eomccsdtq_y1_13_11.F,v 1.2 2005-12-19 19:04:02 kowal + eomccsdtq_y2_29_2_1_2.F,v 1.2 2005-12-19 19:04:16 ko + eomccsdtq_x4_20_1_1.F,v 1.2 2005-12-19 19:03:58 kowa + eomccsdtq_y2_9_8.F,v 1.2 2005-12-19 19:04:18 kowalsk + eomccsdtq_y1_7_6_3.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_y3_10_3_2.F,v 1.2 2005-12-19 19:04:18 kowa + eomccsdtq_y1_19_1_4.F,v 1.2 2005-12-19 19:04:05 kowa + eomccsdtq_y1_13_4_3.F,v 1.2 2005-12-19 19:04:02 kowa + OFFSET_eomccsdtq_density1_5_14_1.F,v 1.2 2005-12-19 + eomccsdtq_y2_9_2_1.F,v 1.2 2005-12-19 19:04:18 kowal + eomccsdtq_y3_23_1.F,v 1.2 2005-12-19 19:04:20 kowals + OFFSET_eomccsdtq_y2_22_2_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_density1_6_2.F,v 1.2 2005-12-19 19:03:46 k + eomccsdtq_y1_4_3_1.F,v 1.2 2005-12-19 19:04:08 kowal + OFFSET_eomccsdtq_y3_12_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_20.F,v 1.2 2005-12-19 19:04:14 kowalski + eomccsdtq_y1_19_1_2_2_2.F,v 1.2 2005-12-19 19:04:05 + eomccsdtq_y1_7_2_5_1.F,v 1.2 2005-12-19 19:04:10 kow + OFFSET_eomccsdtq_y1_19_2_6_1_1.F,v 1.2 2005-12-19 19 + eomccsdtq_y1_13_4_4_3.F,v 1.2 2005-12-19 19:04:02 ko + eomccsdtq_y3_10_5_2.F,v 1.2 2005-12-19 19:04:18 kowa + OFFSET_eomccsdtq_y2_28_2_1_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y1_5_4.F,v 1.2 2005-12-19 19:04:09 kowalsk + eomccsdtq_x4_10_2_1.F,v 1.2 2005-12-19 19:03:55 kowa + OFFSET_eomccsdtq_x3_13_1.F,v 1.2 2005-12-19 19:03:32 + eomccsdtq_y1_12_5_2_2.F,v 1.2 2005-12-19 19:04:01 ko + eomccsdtq_y2_29_2_1_1.F,v 1.2 2005-12-19 19:04:16 ko + OFFSET_eomccsdtq_y4_13_1.F,v 1.2 2005-12-19 19:03:42 + eomccsdtq_y1_13_4_1.F,v 1.2 2005-12-19 19:04:02 kowa + eomccsdtq_y1_7_7.F,v 1.2 2005-12-19 19:04:10 kowalsk + eomccsdtq_density1_5_8_1.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_density1_3_1.F,v 1.2 2005-12-19 19:03:42 k + OFFSET_eomccsdtq_y4_10_1.F,v 1.2 2005-12-19 19:03:41 + OFFSET_eomccsdtq_x4_3_1.F,v 1.2 2005-12-19 19:03:34 + eomccsdtq_y1_19_4_1.F,v 1.2 2005-12-19 19:04:06 kowa + OFFSET_eomccsdtq_x4_21_1.F,v 1.2 2005-12-19 19:03:34 + eomccsdtq_y2_15_1.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_x2_12_9.F,v 1.2 2005-12-19 19:03:49 kowals + OFFSET_eomccsdtq_y2_29_4_1_1.F,v 1.2 2005-12-19 19:0 + OFFSET_eomccsdtq_y3_12_7_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_13_1_2.F,v 1.2 2005-12-19 19:03:53 kowa + eomccsdtq_x2_12_9_1.F,v 1.2 2005-12-19 19:03:49 kowa + eomccsdtq_y2_12_5_1.F,v 1.2 2005-12-19 19:04:12 kowa + eomccsdtq_y1_19_2_4_2.F,v 1.2 2005-12-19 19:04:06 ko + eomccsdtq_y2_29_3_1_2.F,v 1.2 2005-12-19 19:04:17 ko + OFFSET_eomccsdtq_y2_22_7_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_13_1_2_1.F,v 1.2 2005-12-19 19:03:56 ko + eomccsdtq_x2_8_2.F,v 1.2 2005-12-19 19:03:51 kowalsk + eomccsdtq_x3_4_3.F,v 1.2 2005-12-19 19:03:54 kowalsk + OFFSET_eomccsdtq_y3_19_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_y2_19_4.F,v 1.2 2005-12-19 19:04:13 kowals + OFFSET_eomccsdtq_x4_14_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_23.F,v 1.2 2005-12-19 19:04:15 kowalski + eomccsdtq_y1_19_19_1.F,v 1.2 2005-12-19 19:04:05 kow + OFFSET_eomccsdtq_y3_19_4_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y1_7_2_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y1_7_4_2.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_y2_18_2.F,v 1.2 2005-12-19 19:04:13 kowals + OFFSET_eomccsdtq_y2_24_1.F,v 1.2 2005-12-19 19:03:39 + eomccsdtq_density1_5_14_2.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_x4_9_7_2.F,v 1.2 2005-12-19 19:04:01 kowal + eomccsdtq_x3_14.F,v 1.2 2005-12-19 19:03:53 kowalski + OFFSET_eomccsdtq_x4_5_2_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y2_12_1.F,v 1.2 2005-12-19 19:04:12 kowals + eomccsdtq_y3_15_1.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_y1_4_2_2_2.F,v 1.2 2005-12-19 19:04:08 kow + eomccsdtq_x4_13_1_3.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_y1_7_2_3_2.F,v 1.2 2005-12-19 19:04:10 kow + eomccsdtq_y3_10_6.F,v 1.2 2005-12-19 19:04:18 kowals + OFFSET_eomccsdtq_y2_9_1.F,v 1.2 2005-12-19 19:03:40 + eomccsdtq_x2_1_5.F,v 1.2 2005-12-19 19:03:50 kowalsk + eomccsdtq_x2_12_1_2_1.F,v 1.2 2005-12-19 19:03:49 ko + eomccsdtq_y1_13_4_2.F,v 1.2 2005-12-19 19:04:02 kowa + eomccsdtq_density1_5_12_1.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_x3_12_4_2.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_y1_19_21.F,v 1.2 2005-12-19 19:04:05 kowal + OFFSET_eomccsdtq_y2_22_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_2_1.F,v 1.2 2005-12-19 19:04:08 kowalsk + eomccsdtq_x3_11_7_1.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_x4_11_2_2.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_density1_6_6_2.F,v 1.2 2005-12-19 19:03:47 + OFFSET_eomccsdtq_x4_13_8_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_19_10.F,v 1.2 2005-12-19 19:04:04 kowal + eomccsdtq_x4_8_1_2_2.F,v 1.2 2005-12-19 19:03:59 kow + eomccsdtq_x4_10_2_2.F,v 1.2 2005-12-19 19:03:56 kowa + OFFSET_eomccsdtq_density1_3_5_1.F,v 1.2 2005-12-19 1 + eomccsdtq_density1_3_5.F,v 1.2 2005-12-19 19:03:43 k + eomccsdtq_density1_5_4_6_2.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_20.F,v 1.2 2005-12-19 19:03:58 kowalski + OFFSET_eomccsdtq_y1_12_7_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_5.F,v 1.2 2005-12-19 19:04:17 kowalski + eomccsdtq_x2_12_10_1.F,v 1.2 2005-12-19 19:03:48 kow + eomccsdtq_y4_6.F,v 1.2 2005-12-19 19:04:23 kowalski + eomccsdtq_y4_2_1.F,v 1.2 2005-12-19 19:04:22 kowalsk + eomccsdtq_density1_5_6_3.F,v 1.2 2005-12-19 19:03:46 + OFFSET_eomccsdtq_y1_19_23_1_1.F,v 1.2 2005-12-19 19: + eomccsdtq_density1_5_7_2.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_y2_11_6.F,v 1.2 2005-12-19 19:04:11 kowals + eomccsdtq_y1_20.F,v 1.2 2005-12-19 19:04:07 kowalski + eomccsdtq_x3_15_1.F,v 1.2 2005-12-19 19:03:53 kowals + OFFSET_eomccsdtq_x4_16_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_12_8_1.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_y4_10.F,v 1.2 2005-12-19 19:04:22 kowalski + OFFSET_eomccsdtq_y1_15_5_2_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y2_11.F,v 1.2 2005-12-19 19:04:11 kowalski + eomccsdtq_y2_12_7.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_y1_13_12_1_1.F,v 1.2 2005-12-19 19:04:02 k + eomccsdtq_x4_14_5_2.F,v 1.2 2005-12-19 19:03:57 kowa + eomccsdtq_y1_14_5_1.F,v 1.2 2005-12-19 19:04:03 kowa + eomccsdtq_y1_19_2_4.F,v 1.2 2005-12-19 19:04:05 kowa + eomccsdtq_y2_18_1.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_x3_21_1.F,v 1.2 2005-12-19 19:03:54 kowals + eomccsdtq_y3_11_4_1.F,v 1.2 2005-12-19 19:04:19 kowa + eomccsdtq_x4_13_1.F,v 1.2 2005-12-19 19:03:56 kowals + OFFSET_eomccsdtq_x3_14_2_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_19_17_1.F,v 1.2 2005-12-19 19:04:05 kow + eomccsdtq_y1_4_6_1.F,v 1.2 2005-12-19 19:04:08 kowal + eomccsdtq_y4_5_4.F,v 1.2 2005-12-19 19:04:22 kowalsk + eomccsdtq_x4_8_7_4_1.F,v 1.2 2005-12-19 19:04:00 kow + eomccsdtq_density1_5_17_2_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y1_13_4_5_1_1.F,v 1.2 2005-12-19 19:04:02 + eomccsdtq_x4_8_3_1.F,v 1.2 2005-12-19 19:03:59 kowal + eomccsdtq_y1_13_6_1.F,v 1.2 2005-12-19 19:04:02 kowa + OFFSET_eomccsdtq_y1_19_23_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_x2_14_1_2.F,v 1.2 2005-12-19 19:03:49 kowa + eomccsdtq_y2_25_4.F,v 1.2 2005-12-19 19:04:15 kowals + eomccsdtq_density1_6_4_2.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_x4_9_7_1_1.F,v 1.2 2005-12-19 19:04:01 kow + eomccsdtq_y1_12_4_2.F,v 1.2 2005-12-19 19:04:01 kowa + OFFSET_eomccsdtq_density1_5_12_4_1.F,v 1.2 2005-12-1 + OFFSET_eomccsdtq_x4_13_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y3_24_1.F,v 1.2 2005-12-19 19:04:20 kowals + eomccsdtq_x4_13_7_3.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_y1_7_2_2_2.F,v 1.2 2005-12-19 19:04:09 kow + OFFSET_eomccsdtq_y1_15_6_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_14_5_1_1.F,v 1.2 2005-12-19 19:03:57 ko + eomccsdtq_y1_12_3.F,v 1.2 2005-12-19 19:04:01 kowals + eomccsdtq_y2_19_3.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_y1_10_3.F,v 1.2 2005-12-19 19:04:01 kowals + eomccsdtq_x4_8_9_1.F,v 1.2 2005-12-19 19:04:00 kowal + eomccsdtq_x4_10_4_2.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_x4_9_3.F,v 1.2 2005-12-19 19:04:00 kowalsk + eomccsdtq_x2_12_3_2.F,v 1.2 2005-12-19 19:03:49 kowa + OFFSET_eomccsdtq_y3_10_5_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_5_4_1.F,v 1.2 2005-12-19 19:04:17 kowal + eomccsdtq_y2_20_1.F,v 1.2 2005-12-19 19:04:14 kowals + OFFSET_eomccsdtq_x4_13_10_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y4_12_1.F,v 1.2 2005-12-19 19:04:22 kowals + eomccsdtq_y2_26_1.F,v 1.2 2005-12-19 19:04:16 kowals + eomccsdtq_x4_10_1.F,v 1.2 2005-12-19 19:03:55 kowals + eomccsdtq_y2_30.F,v 1.2 2005-12-19 19:04:17 kowalski + OFFSET_eomccsdtq_y1_20_6_1_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y3_12_7_1.F,v 1.2 2005-12-19 19:04:19 kowa + OFFSET_eomccsdtq_y2_12_6_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_density1_4_1.F,v 1.2 2005-12-19 19:03:44 k + eomccsdtq_y2_23_3_1.F,v 1.2 2005-12-19 19:04:15 kowa + eomccsdtq_y2_9_1.F,v 1.2 2005-12-19 19:04:17 kowalsk + eomccsdtq_y2_7_2.F,v 1.2 2005-12-19 19:04:17 kowalsk + OFFSET_eomccsdtq_x3_11_9_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_density1_5_13_1.F,v 1.2 2005-12-19 + eomccsdtq_x2_12_8.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_x2_6.F,v 1.2 2005-12-19 19:03:51 kowalski + OFFSET_eomccsdtq_x3_13_2_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y2_19_6_1_1.F,v 1.2 2005-12-19 19:0 + OFFSET_eomccsdtq_y1_15_5_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y2_7_1.F,v 1.2 2005-12-19 19:03:40 + eomccsdtq_x2_17_1.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_x3_12_1_2_2.F,v 1.2 2005-12-19 19:03:52 ko + OFFSET_eomccsdtq_y2_25_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_1_7.F,v 1.2 2005-12-19 19:03:54 kowalsk + eomccsdtq_x2_5.F,v 1.2 2005-12-19 19:03:51 kowalski + eomccsdtq_x3_13_1_3.F,v 1.2 2005-12-19 19:03:53 kowa + OFFSET_eomccsdtq_x4_16_1.F,v 1.2 2005-12-19 19:03:33 + OFFSET_eomccsdtq_y2_19_6_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y3_16_1.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_x2_12_6.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_x3_14_3.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_x3_12_9.F,v 1.2 2005-12-19 19:03:53 kowals + OFFSET_eomccsdtq_density1_6_5_1.F,v 1.2 2005-12-19 1 + eomccsdtq_x4_9_8_3_1.F,v 1.2 2005-12-19 19:04:01 kow + eomccsdtq_x2_9_1.F,v 1.2 2005-12-19 19:03:51 kowalsk + eomccsdtq_y2_14.F,v 1.2 2005-12-19 19:04:13 kowalski + eomccsdtq_density1_6_7.F,v 1.2 2005-12-19 19:03:47 k + eomccsdtq_x4_13_10_1.F,v 1.2 2005-12-19 19:03:56 kow + eomccsdtq_x4_11_6.F,v 1.2 2005-12-19 19:03:56 kowals + OFFSET_eomccsdtq_x4_11_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_13_7_2.F,v 1.2 2005-12-19 19:04:03 kowa + eomccsdtq_y3_8_3.F,v 1.2 2005-12-19 19:04:22 kowalsk + eomccsdtq_y1_13_5.F,v 1.2 2005-12-19 19:04:02 kowals + eomccsdtq_x4_14_4.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_x3_16_1.F,v 1.2 2005-12-19 19:03:53 kowals + eomccsdtq_x4_1_2_2_2.F,v 1.2 2005-12-19 19:03:58 kow + eomccsdtq_y1_19_2_6_1.F,v 1.2 2005-12-19 19:04:06 ko + OFFSET_eomccsdtq_density1_6_6_1.F,v 1.2 2005-12-19 1 + eomccsdtq_x3_12_6.F,v 1.2 2005-12-19 19:03:52 kowals + eomccsdtq_y1_18_1.F,v 1.2 2005-12-19 19:04:04 kowals + eomccsdtq_x4_3_2_2.F,v 1.2 2005-12-19 19:03:58 kowal + eomccsdtq_x2_3_2_1.F,v 1.2 2005-12-19 19:03:51 kowal + OFFSET_eomccsdtq_y4_7_2_1.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_x4_9_10_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_11_2_1.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_x4_10_3.F,v 1.2 2005-12-19 19:03:56 kowals + eomccsdtq_y1_20_8.F,v 1.2 2005-12-19 19:04:07 kowals + OFFSET_eomccsdtq_x3_13_1_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y1_19_5_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x2_6_1.F,v 1.2 2005-12-19 19:03:31 + eomccsdtq_x2_12_10.F,v 1.2 2005-12-19 19:03:48 kowal + eomccsdtq_y2_26.F,v 1.2 2005-12-19 19:04:16 kowalski + OFFSET_eomccsdtq_y1_20_1.F,v 1.2 2005-12-19 19:03:37 + OFFSET_eomccsdtq_y2_12_2_2_1.F,v 1.2 2005-12-19 19:0 + OFFSET_eomccsdtq_y2_18_1.F,v 1.2 2005-12-19 19:03:39 + eomccsdtq_y3_27.F,v 1.2 2005-12-19 19:04:21 kowalski + OFFSET_eomccsdtq_y3_26_2_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_18.F,v 1.2 2005-12-19 19:03:57 kowalski + eomccsdtq_y3_12_7.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_y2_25_4_2_2.F,v 1.2 2005-12-19 19:04:15 ko + eomccsdtq_y1_14_5.F,v 1.2 2005-12-19 19:04:03 kowals + eomccsdtq_y2_6_1.F,v 1.2 2005-12-19 19:04:17 kowalsk + eomccsdtq_y2_7_3.F,v 1.2 2005-12-19 19:04:17 kowalsk + OFFSET_eomccsdtq_y3_2_1.F,v 1.2 2005-12-19 19:03:41 + OFFSET_eomccsdtq_y1_19_15_1_3_1.F,v 1.2 2005-12-19 1 + OFFSET_eomccsdtq_y1_1_2_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_density1_5_14.F,v 1.2 2005-12-19 19:03:45 + eomccsdtq_y1_19_23_1_1.F,v 1.2 2005-12-19 19:04:05 k + eomccsdtq_x2_15.F,v 1.2 2005-12-19 19:03:49 kowalski + eomccsdtq_y1_5_2_2_1.F,v 1.2 2005-12-19 19:04:09 kow + eomccsdtq_y1_12_4_4.F,v 1.2 2005-12-19 19:04:01 kowa + eomccsdtq_y1_20_1_3.F,v 1.2 2005-12-19 19:04:07 kowa + OFFSET_eomccsdtq_x4_9_8_3_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_x4_14_5.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_y1_5_3_2.F,v 1.2 2005-12-19 19:04:09 kowal + eomccsdtq_y4_5_2_1.F,v 1.2 2005-12-19 19:04:22 kowal + eomccsdtq_density1_5_16_1.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_x3_11_1_2_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y3_2.F,v 1.2 2005-12-19 19:04:20 kowalski + OFFSET_eomccsdtq_y1_13_12_1_1.F,v 1.2 2005-12-19 19: + eomccsdtq_y3_17_1.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_y2_12_15_2.F,v 1.2 2005-12-19 19:04:12 kow + eomccsdtq_x2_15_1.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_x4_3_4.F,v 1.2 2005-12-19 19:03:58 kowalsk + OFFSET_eomccsdtq_y1_5_2_2_1.F,v 1.2 2005-12-19 19:03 + OFFSET_eomccsdtq_x4_4_1.F,v 1.2 2005-12-19 19:03:34 + eomccsdtq_y2_22_4_1.F,v 1.2 2005-12-19 19:04:14 kowa + eomccsdtq_x3_1_2_2_2.F,v 1.2 2005-12-19 19:03:54 kow + eomccsdtq_x4_9_4_2.F,v 1.2 2005-12-19 19:04:00 kowal + eomccsdtq_x4_11.F,v 1.2 2005-12-19 19:03:56 kowalski + eomccsdtq_density1_3_8_1.F,v 1.2 2005-12-19 19:03:44 + eomccsdtq_density1_3_7.F,v 1.2 2005-12-19 19:03:44 k + OFFSET_eomccsdtq_x3_12_7_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_15_5_1.F,v 1.2 2005-12-19 19:03:57 kowa + eomccsdtq_y1_4_6.F,v 1.2 2005-12-19 19:04:08 kowalsk + eomccsdtq_y4_1.F,v 1.2 2005-12-19 19:04:22 kowalski + eomccsdtq_y1_13_9.F,v 1.2 2005-12-19 19:04:03 kowals + OFFSET_eomccsdtq_y2_29_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y3_20_1.F,v 1.2 2005-12-19 19:04:20 kowals + eomccsdtq_x4_8_10.F,v 1.2 2005-12-19 19:03:59 kowals + eomccsdtq_x4_13_7_3_1.F,v 1.2 2005-12-19 19:03:56 ko + eomccsdtq_x3_12_2.F,v 1.2 2005-12-19 19:03:52 kowals + eomccsdtq_y3_23.F,v 1.2 2005-12-19 19:04:20 kowalski + eomccsdtq_density1_5_3.F,v 1.2 2005-12-19 19:03:45 k + eomccsdtq_y3_15_2.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_density1_4.F,v 1.2 2005-12-19 19:03:44 kow + eomccsdtq_x2_13.F,v 1.2 2005-12-19 19:03:49 kowalski + eomccsdtq_x4_8_2_1.F,v 1.2 2005-12-19 19:03:59 kowal + eomccsdtq_x4_14_5_1_2.F,v 1.2 2005-12-19 19:03:57 ko + eomccsdtq_y2_6_3.F,v 1.2 2005-12-19 19:04:17 kowalsk + eomccsdtq_y1_19_1_4_3.F,v 1.2 2005-12-19 19:04:05 ko + eomccsdtq_y4_13_1.F,v 1.2 2005-12-19 19:04:22 kowals + eomccsdtq_x4_6.F,v 1.2 2005-12-19 19:03:59 kowalski + OFFSET_eomccsdtq_x4_10_1.F,v 1.2 2005-12-19 19:03:33 + eomccsdtq_y4_8_3.F,v 1.2 2005-12-19 19:04:23 kowalsk + eomccsdtq_y3_14_1.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_y2_25_5_1.F,v 1.2 2005-12-19 19:04:16 kowa + OFFSET_eomccsdtq_y1_7_2_3_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y3_6_2.F,v 1.2 2005-12-19 19:04:21 kowalsk + eomccsdtq_x3_12_3.F,v 1.2 2005-12-19 19:03:52 kowals + eomccsdtq_x3_13_3_1.F,v 1.2 2005-12-19 19:03:53 kowa + eomccsdtq_y1_15_4_2.F,v 1.2 2005-12-19 19:04:03 kowa + eomccsdtq_y1_7_15_1.F,v 1.2 2005-12-19 19:04:09 kowa + OFFSET_eomccsdtq_y3_10_3_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y3_19_2.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_y1_19_15_1_3_1.F,v 1.2 2005-12-19 19:04:04 + eomccsdtq_y4_8_2.F,v 1.2 2005-12-19 19:04:23 kowalsk + eomccsdtq_y1_4_2_3.F,v 1.2 2005-12-19 19:04:08 kowal + eomccsdtq_y1_12_5_2.F,v 1.2 2005-12-19 19:04:01 kowa + eomccsdtq_x4_13_4_1.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_x4_8_1_2.F,v 1.2 2005-12-19 19:03:59 kowal + eomccsdtq_x4_9_1.F,v 1.2 2005-12-19 19:04:00 kowalsk + OFFSET_eomccsdtq_x4_20_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_13_4.F,v 1.2 2005-12-19 19:03:56 kowals + eomccsdtq_y2_9_3_2.F,v 1.2 2005-12-19 19:04:18 kowal + eomccsdtq_density1_5_6_1.F,v 1.2 2005-12-19 19:03:46 + eomccsdtq_y3_22_1.F,v 1.2 2005-12-19 19:04:20 kowals + eomccsdtq_y2_12_13.F,v 1.2 2005-12-19 19:04:12 kowal + eomccsdtq_x4_23.F,v 1.2 2005-12-19 19:03:58 kowalski + eomccsdtq_x2_14.F,v 1.2 2005-12-19 19:03:49 kowalski + eomccsdtq_density1_3.F,v 1.2 2005-12-19 19:03:42 kow + eomccsdtq_y1_7_4_1.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_density1_2_2.F,v 1.2 2005-12-19 19:03:42 k + eomccsdtq_x4_20_1_2.F,v 1.2 2005-12-19 19:03:58 kowa + eomccsdtq_y2_29_2.F,v 1.2 2005-12-19 19:04:16 kowals + OFFSET_eomccsdtq_density1_1_1.F,v 1.2 2005-12-19 19: + eomccsdtq_y1_19_15_3_1.F,v 1.2 2005-12-19 19:04:04 k + eomccsdtq_y2_10_3_2.F,v 1.2 2005-12-19 19:04:11 kowa + eomccsdtq_density1_6_4_3.F,v 1.2 2005-12-19 19:03:46 + OFFSET_eomccsdtq_x2_12_3_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x3_2_1.F,v 1.2 2005-12-19 19:03:32 + eomccsdtq_x3_11_1_4.F,v 1.2 2005-12-19 19:03:51 kowa + OFFSET_eomccsdtq_y3_22_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_x3_6.F,v 1.2 2005-12-19 19:03:55 kowalski + eomccsdtq_x4_15_2_1.F,v 1.2 2005-12-19 19:03:57 kowa + eomccsdtq_x4_9_7_4_1.F,v 1.2 2005-12-19 19:04:01 kow + eomccsdtq_x3_5_2.F,v 1.2 2005-12-19 19:03:55 kowalsk + eomccsdtq_y3_10.F,v 1.2 2005-12-19 19:04:18 kowalski + eomccsdtq_y4_6_4_1.F,v 1.2 2005-12-19 19:04:23 kowal + eomccsdtq_y2_12_2_2_2_1.F,v 1.2 2005-12-19 19:04:12 + OFFSET_eomccsdtq_y2_29_1.F,v 1.2 2005-12-19 19:03:40 + OFFSET_eomccsdtq_y1_22_4_1_1_1.F,v 1.2 2005-12-19 19 + OFFSET_eomccsdtq_x3_11_8_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_13_8.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_y1_13_10_1.F,v 1.2 2005-12-19 19:04:02 kow + eomccsdtq_y1_13_5_1.F,v 1.2 2005-12-19 19:04:02 kowa + eomccsdtq_x4_14_2.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_density1_3_7_1.F,v 1.2 2005-12-19 19:03:44 + eomccsdtq_x2_4_3.F,v 1.2 2005-12-19 19:03:51 kowalsk + OFFSET_eomccsdtq_y1_22_2_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x4_9_7_4_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_density1_5_11_1.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_x4_15_1.F,v 1.2 2005-12-19 19:03:33 + eomccsdtq_y3_8_4.F,v 1.2 2005-12-19 19:04:22 kowalsk + eomccsdtq_x3_11_1_2.F,v 1.2 2005-12-19 19:03:51 kowa + eomccsdtq_x3_1_5_2.F,v 1.2 2005-12-19 19:03:54 kowal + OFFSET_eomccsdtq_y1_13_9_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_20_2.F,v 1.2 2005-12-19 19:03:58 kowals + OFFSET_eomccsdtq_x4_1_4_1.F,v 1.2 2005-12-19 19:03:3 + OFFSET_eomccsdtq_x4_11_5_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_8_2.F,v 1.2 2005-12-19 19:03:59 kowalsk + eomccsdtq_y1_17_1_4.F,v 1.2 2005-12-19 19:04:03 kowa + eomccsdtq_y2_13_3.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_y2_13.F,v 1.2 2005-12-19 19:04:13 kowalski + OFFSET_eomccsdtq_x3_16_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y2_25_3_1.F,v 1.2 2005-12-19 19:04:15 kowa + eomccsdtq_x4_14_2_1.F,v 1.2 2005-12-19 19:03:57 kowa + OFFSET_eomccsdtq_y1_13_11_1.F,v 1.2 2005-12-19 19:03 + OFFSET_eomccsdtq_y1_22_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_13_12_2.F,v 1.2 2005-12-19 19:04:02 kow + eomccsdtq_x4_8_9.F,v 1.2 2005-12-19 19:04:00 kowalsk + OFFSET_eomccsdtq_y1_19_15_3_1.F,v 1.2 2005-12-19 19: + eomccsdtq_y1_22_4_1_1.F,v 1.2 2005-12-19 19:04:08 ko + eomccsdtq_y3_11_5_2.F,v 1.2 2005-12-19 19:04:19 kowa + OFFSET_eomccsdtq_x4_8_6_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y1_7_3_1.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_y2_9_2.F,v 1.2 2005-12-19 19:04:17 kowalsk + OFFSET_eomccsdtq_y4_7_1.F,v 1.2 2005-12-19 19:03:42 + OFFSET_eomccsdtq_x2_13_1.F,v 1.2 2005-12-19 19:03:31 + eomccsdtq_x4_14_1_4.F,v 1.2 2005-12-19 19:03:57 kowa + OFFSET_eomccsdtq_y3_25_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_y3_5_4.F,v 1.2 2005-12-19 19:04:21 kowalsk + eomccsdtq_y2_25_5.F,v 1.2 2005-12-19 19:04:15 kowals + eomccsdtq_x3_12_10_1.F,v 1.2 2005-12-19 19:03:52 kow + OFFSET_eomccsdtq_y2_12_14_1.F,v 1.2 2005-12-19 19:03 + OFFSET_eomccsdtq_y1_20_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x3_11_3.F,v 1.2 2005-12-19 19:03:52 kowals + OFFSET_eomccsdtq_x4_8_1_2_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_x3_19_2.F,v 1.2 2005-12-19 19:03:54 kowals + eomccsdtq_x2_12_8_1.F,v 1.2 2005-12-19 19:03:49 kowa + eomccsdtq_x2_4_2.F,v 1.2 2005-12-19 19:03:51 kowalsk + eomccsdtq_y1_5_2_3.F,v 1.2 2005-12-19 19:04:09 kowal + eomccsdtq_y1_15_5_2_2.F,v 1.2 2005-12-19 19:04:03 ko + eomccsdtq_y4_15_2_1.F,v 1.2 2005-12-19 19:04:22 kowa + OFFSET_eomccsdtq_density1_5_1.F,v 1.2 2005-12-19 19: + OFFSET_eomccsdtq_y3_11_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_y1_15_2.F,v 1.2 2005-12-19 19:04:03 kowals + OFFSET_eomccsdtq_density1_5_4_1.F,v 1.2 2005-12-19 1 + OFFSET_eomccsdtq_y1_7_13_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_19_15.F,v 1.2 2005-12-19 19:04:04 kowal + eomccsdtq_x4_11_6_1.F,v 1.2 2005-12-19 19:03:56 kowa + OFFSET_eomccsdtq_x2_4_1.F,v 1.2 2005-12-19 19:03:31 + eomccsdtq_x3_1_3_2.F,v 1.2 2005-12-19 19:03:54 kowal + eomccsdtq_x3_11_7_4.F,v 1.2 2005-12-19 19:03:52 kowa + OFFSET_eomccsdtq_x4_5_1.F,v 1.2 2005-12-19 19:03:34 + eomccsdtq_density1_5_15.F,v 1.2 2005-12-19 19:03:45 + eomccsdtq_y2_29_1_2.F,v 1.2 2005-12-19 19:04:16 kowa + eomccsdtq_x3_4.F,v 1.2 2005-12-19 19:03:54 kowalski + eomccsdtq_y1_19_21_1_1.F,v 1.2 2005-12-19 19:04:05 k + eomccsdtq_y3_12_6.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_y1_19_11_2.F,v 1.2 2005-12-19 19:04:04 kow + OFFSET_eomccsdtq_y1_19_16_2_1.F,v 1.2 2005-12-19 19: + eomccsdtq_y2_22_7.F,v 1.2 2005-12-19 19:04:14 kowals + OFFSET_eomccsdtq_y2_12_6_2_1.F,v 1.2 2005-12-19 19:0 + OFFSET_eomccsdtq_y3_20_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_y2_12_2_2_3.F,v 1.2 2005-12-19 19:04:12 ko + eomccsdtq_y2_20_2.F,v 1.2 2005-12-19 19:04:14 kowals + eomccsdtq_x4_11_3.F,v 1.2 2005-12-19 19:03:56 kowals + 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eomccsdtq_y1_4_2_2.F,v 1.2 2005-12-19 19:04:08 kowal + eomccsdtq_x4_17_1.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_y1_7_14_1.F,v 1.2 2005-12-19 19:04:09 kowa + eomccsdtq_x4_8_5_1.F,v 1.2 2005-12-19 19:03:59 kowal + eomccsdtq_y2_12_3_2.F,v 1.2 2005-12-19 19:04:12 kowa + eomccsdtq_density1_5_12_3_2_1.F,v 1.2 2005-12-19 19: + eomccsdtq_y2_12_6_1.F,v 1.2 2005-12-19 19:04:13 kowa + eomccsdtq_y1_7_3_2.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_y2_9_5_2.F,v 1.2 2005-12-19 19:04:18 kowal + eomccsdtq_y1_17_2_1.F,v 1.2 2005-12-19 19:04:04 kowa + eomccsdtq_y3_7_2.F,v 1.2 2005-12-19 19:04:22 kowalsk + OFFSET_eomccsdtq_y3_17_1.F,v 1.2 2005-12-19 19:03:41 + OFFSET_eomccsdtq_y2_21_1.F,v 1.2 2005-12-19 19:03:39 + OFFSET_eomccsdtq_x2_14_1.F,v 1.2 2005-12-19 19:03:31 + eomccsdtq_x4_4_1.F,v 1.2 2005-12-19 19:03:59 kowalsk + eomccsdtq_y4_13.F,v 1.2 2005-12-19 19:04:22 kowalski + eomccsdtq_x4_13_9_1.F,v 1.2 2005-12-19 19:03:57 kowa + OFFSET_eomccsdtq_y3_14_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_y1_17_3_2.F,v 1.2 2005-12-19 19:04:04 kowa + eomccsdtq_x3_6_1.F,v 1.2 2005-12-19 19:03:55 kowalsk + eomccsdtq_y1_7_2.F,v 1.2 2005-12-19 19:04:09 kowalsk + eomccsdtq_density1_5_11_2.F,v 1.2 2005-12-19 19:03:4 + eomccsdtq_y2_12_13_3.F,v 1.2 2005-12-19 19:04:12 kow + eomccsdtq_y1_4_2_2_1.F,v 1.2 2005-12-19 19:04:08 kow + eomccsdtq_x4_16_2.F,v 1.2 2005-12-19 19:03:57 kowals + eomccsdtq_y3_26_2.F,v 1.2 2005-12-19 19:04:20 kowals + eomccsdtq_x4_2_1.F,v 1.2 2005-12-19 19:03:58 kowalsk + eomccsdtq_y1_10_4.F,v 1.2 2005-12-19 19:04:01 kowals + OFFSET_eomccsdtq_y3_6_4_1.F,v 1.2 2005-12-19 19:03:4 + OFFSET_eomccsdtq_x2_9_1.F,v 1.2 2005-12-19 19:03:31 + eomccsdtq_x3_13_5.F,v 1.2 2005-12-19 19:03:53 kowals + OFFSET_eomccsdtq_x3_16_1.F,v 1.2 2005-12-19 19:03:32 + eomccsdtq_y2_22_2_4_2.F,v 1.2 2005-12-19 19:04:14 ko + OFFSET_eomccsdtq_y1_19_19_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y1_2_2.F,v 1.2 2005-12-19 19:04:08 kowalsk + OFFSET_eomccsdtq_y4_8_1.F,v 1.2 2005-12-19 19:03:42 + eomccsdtq_y1_19_15_1_3.F,v 1.2 2005-12-19 19:04:04 k + eomccsdtq_x2_12_5.F,v 1.2 2005-12-19 19:03:49 kowals + eomccsdtq_y1_21.F,v 1.2 2005-12-19 19:04:07 kowalski + eomccsdtq_y1_7_6_2.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_y1_19_6_1.F,v 1.2 2005-12-19 19:04:06 kowa + OFFSET_eomccsdtq_y2_19_4_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4_10_3_2.F,v 1.2 2005-12-19 19:03:56 kowa + eomccsdtq_x4_13_1_1.F,v 1.2 2005-12-19 19:03:56 kowa + OFFSET_eomccsdtq_y1_13_8_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_y1_19_13.F,v 1.2 2005-12-19 19:04:04 kowal + eomccsdtq_y1_1_3.F,v 1.2 2005-12-19 19:04:06 kowalsk + eomccsdtq_x4_8_6.F,v 1.2 2005-12-19 19:03:59 kowalsk + eomccsdtq_y2_19_6.F,v 1.2 2005-12-19 19:04:14 kowals + eomccsdtq_y2_23_2.F,v 1.2 2005-12-19 19:04:15 kowals + eomccsdtq_y2_4_3.F,v 1.2 2005-12-19 19:04:17 kowalsk + eomccsdtq_y2_12_9.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_x3_17.F,v 1.2 2005-12-19 19:03:53 kowalski + eomccsdtq_y2_2_2.F,v 1.2 2005-12-19 19:04:17 kowalsk + eomccsdtq_y1_20_1.F,v 1.2 2005-12-19 19:04:07 kowals + eomccsdtq_x3_1_2_3.F,v 1.2 2005-12-19 19:03:54 kowal + eomccsdtq_y1_2.F,v 1.2 2005-12-19 19:04:07 kowalski + OFFSET_eomccsdtq_x4_9_8_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y2_24.F,v 1.2 2005-12-19 19:04:15 kowalski + eomccsdtq_x3_11_9_1.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_y2_10_5_2.F,v 1.2 2005-12-19 19:04:11 kowa + eomccsdtq_x3_16_4_1.F,v 1.2 2005-12-19 19:03:53 kowa + eomccsdtq_y3_20.F,v 1.2 2005-12-19 19:04:20 kowalski + eomccsdtq_x3_11_7_2.F,v 1.2 2005-12-19 19:03:52 kowa + eomccsdtq_y2_25_4_2_1.F,v 1.2 2005-12-19 19:04:15 ko + eomccsdtq_y1_8_3.F,v 1.2 2005-12-19 19:04:11 kowalsk + eomccsdtq_y2_12_5_2.F,v 1.2 2005-12-19 19:04:12 kowa + OFFSET_eomccsdtq_density1_5_17_2_1.F,v 1.2 2005-12-1 + OFFSET_eomccsdtq_x4_23_1.F,v 1.2 2005-12-19 19:03:34 + eomccsdtq_x2_9_2.F,v 1.2 2005-12-19 19:03:51 kowalsk + OFFSET_eomccsdtq_x3_11_7_3_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_y1_19_1_1.F,v 1.2 2005-12-19 19:04:05 kowa + eomccsdtq_y3_13_1.F,v 1.2 2005-12-19 19:04:19 kowals + eomccsdtq_y4_5_2.F,v 1.2 2005-12-19 19:04:22 kowalsk + OFFSET_eomccsdtq_density1_5_11_4_1_1.F,v 1.2 2005-12 + eomccsdtq_x2_4_1.F,v 1.2 2005-12-19 19:03:51 kowalsk + eomccsdtq_y1_7_10.F,v 1.2 2005-12-19 19:04:09 kowals + eomccsdtq_y1_19_1_5_1.F,v 1.2 2005-12-19 19:04:05 ko + eomccsdtq_y1_7_7_3.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_x4_9_7_1.F,v 1.2 2005-12-19 19:04:00 kowal + eomccsdtq_y1_7_7_1.F,v 1.2 2005-12-19 19:04:10 kowal + eomccsdtq_y1_17_1_4_2.F,v 1.2 2005-12-19 19:04:04 ko + eomccsdtq_y1_13_10.F,v 1.2 2005-12-19 19:04:02 kowal + eomccsdtq_y1_15.F,v 1.2 2005-12-19 19:04:03 kowalski + eomccsdtq_x4_9_6.F,v 1.2 2005-12-19 19:04:00 kowalsk + eomccsdtq_y2_19_6_1.F,v 1.2 2005-12-19 19:04:14 kowa + OFFSET_eomccsdtq_y1_7_9_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x3_3_2.F,v 1.2 2005-12-19 19:03:54 kowalsk + OFFSET_eomccsdtq_y3_18_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_density1_5_5.F,v 1.2 2005-12-19 19:03:46 k + eomccsdtq_y1_7_15.F,v 1.2 2005-12-19 19:04:09 kowals + eomccsdtq_y1_22_3_1_2.F,v 1.2 2005-12-19 19:04:08 ko + OFFSET_eomccsdtq_y3_24_1_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x2_12_1.F,v 1.2 2005-12-19 19:03:48 kowals + eomccsdtq_y2_12_10.F,v 1.2 2005-12-19 19:04:12 kowal + eomccsdtq_density1_5_4_6_3.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_y3_8_1.F,v 1.2 2005-12-19 19:03:41 + eomccsdtq_x3_1_3_1.F,v 1.2 2005-12-19 19:03:54 kowal + OFFSET_eomccsdtq_y1_19_15_3_1_1.F,v 1.2 2005-12-19 1 + eomccsdtq_y3_5_2_2.F,v 1.2 2005-12-19 19:04:21 kowal + OFFSET_eomccsdtq_x4_2_3_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_y1_19_1_2_2.F,v 1.2 2005-12-19 19:04:05 ko + eomccsdtq_y3_22.F,v 1.2 2005-12-19 19:04:20 kowalski + eomccsdtq_y2_13_2.F,v 1.2 2005-12-19 19:04:13 kowals + eomccsdtq_x4_1_3_2.F,v 1.2 2005-12-19 19:03:58 kowal + eomccsdtq_y4_7_2.F,v 1.2 2005-12-19 19:04:23 kowalsk + eomccsdtq_y4_8_4_1.F,v 1.2 2005-12-19 19:04:23 kowal + eomccsdtq_y3_2_1.F,v 1.2 2005-12-19 19:04:21 kowalsk + eomccsdtq_x2_12_4_1.F,v 1.2 2005-12-19 19:03:49 kowa + eomccsdtq_y1_14.F,v 1.2 2005-12-19 19:04:03 kowalski + eomccsdtq_y3_19_3_1.F,v 1.2 2005-12-19 19:04:19 kowa + OFFSET_eomccsdtq_y3_5_1.F,v 1.2 2005-12-19 19:03:41 + OFFSET_eomccsdtq_y1_12_5_2_1.F,v 1.2 2005-12-19 19:0 + eomccsdtq_x3_2_3.F,v 1.2 2005-12-19 19:03:54 kowalsk + eomccsdtq_x4_4.F,v 1.2 2005-12-19 19:03:59 kowalski + eomccsdtq_y1_15_4_1.F,v 1.2 2005-12-19 19:04:03 kowa + eomccsdtq_y1_22_1.F,v 1.2 2005-12-19 19:04:07 kowals + OFFSET_eomccsdtq_y1_13_4_5_1.F,v 1.2 2005-12-19 19:0 + OFFSET_eomccsdtq_y1_5_5_1.F,v 1.2 2005-12-19 19:03:3 + eomccsdtq_x4_14_2_2.F,v 1.2 2005-12-19 19:03:57 kowa + OFFSET_eomccsdtq_y1_20_8_1.F,v 1.2 2005-12-19 19:03: + eomccsdtq_x4.F,v 1.4 2008-10-03 03:49:02 jhammond + OFFSET_eomccsdtq_y3_10_2_2_1.F,v 1.2 2005-12-19 19:0 + OFFSET_eomccsdtq_x3_11_3_1.F,v 1.2 2005-12-19 19:03: + OFFSET_eomccsdtq_x4_1_2_2_1.F,v 1.2 2005-12-19 19:03 + eomccsdtq_y1_19_12.F,v 1.2 2005-12-19 19:04:04 kowal + 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18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_lambda1_mod.F,v 1.1 2007-09-14 18:49:54 kowalsk + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + ccsd_density1.F,v 1.3 2005-12-16 22:22:18 kowalski + tce_t4_offset_new.F,v 1.1 2008-01-29 18:26:14 jhammo + tce_clone_x2.F,v 1.2 2008-02-16 02:42:53 jhammond + + module bq + ---------- + bq_data.fh,v 1.2 2005-04-13 02:02:01 marat + bq_rtdb.F,v 1.3 2005-04-06 19:53:06 edo + bq_main.F,v 1.6 2008-04-22 21:59:58 niri + bq_input.F,v 1.8 2006-10-06 06:56:59 marat + bq_params.fh,v 1.2 2008-04-22 21:59:58 niri + bq_data.F,v 1.12 2008-03-18 18:10:11 marat + + module cons + ------------ + cons_params.fh,v 1.1 2004-04-02 02:36:16 marat + cons_data.F,v 1.3 2004-09-21 19:12:09 marat + cons_data.fh,v 1.7 2004-09-21 19:12:09 marat + cons_rtdb.F,v 1.4 2005-11-22 20:28:02 marat + cons_utils.F,v 1.18 2004-11-29 22:16:58 marat + cons_input.F,v 1.14 2004-09-21 19:12:09 marat + + module perfm + ------------- + perfm_end.F,v 1.7 2006-05-12 00:10:58 edo + perfm_flop.F,v 1.2 2004-10-18 20:32:06 edo + perfm_start.F,v 1.7 2006-05-19 01:04:49 edo + perfm.fh,v 1.4 2006-04-26 00:04:52 edo + + module dntmc + ------------- + gibbs.F,v 1.23 2008-07-18 15:09:26 windus + gibbsP.fh,v 1.4 2008-07-18 15:09:27 windus + dntmc_setgeom.F,v 1.6 2008-07-18 15:09:26 windus + dntmc_input.F,v 1.6 2008-07-18 15:09:26 windus + + module dangchang + ----------------- + dc_common.fh,v 1.1 2008-03-02 04:36:18 windus + + module ccca + ------------ + + + Task times cpu: 0.0s wall: 0.0s + + + NWChem Input Module ------------------- - - + + NWChem SCF Module ----------------- - - + + test case for integral methods - - + + ao basis = "nsp_sph_ngc" functions = 88 @@ -658,9 +24153,9 @@ charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./small_intchk.movecs - use symmetry = F - symmetry adapt = F + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/small_intchk.movecs + use symmetry = T + symmetry adapt = T Summary of "ao basis" -> "nsp_sph_ngc" (spherical) @@ -672,35 +24167,50 @@ H user specified 4 6 3s1p + Symmetry analysis of basis + -------------------------- + + a1 35 + a2 11 + b1 19 + b2 23 + + texas integral default override: limxmem = 4000000 + + Forming initial guess at 0.2s - Forming initial guess at 6.1s - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -103.95493912 - Integral file = ./small_intchk.aoints.0 - Record size in doubles = 32769 No. of integs per rec = 32768 - Max. records in memory = 0 Max. records in file = 2252 - No. of bits per label = 8 No. of bits per value = 32 - - - #quartets = 8.262D+04 #integrals = 2.682D+06 #direct = 0.0% #cached =100.0% - - Non-variational initial energy ------------------------------ Total energy = -104.802934 1-e energy = -205.915937 - 2-e energy = 69.207433 + 2-e energy = 69.207434 HOMO = -0.363006 LUMO = -0.057154 - - Starting SCF solution at 76.4s + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b2 9 b1 10 a1 + 11 b2 12 a1 13 a1 14 b1 15 b2 + 16 a1 17 b2 18 a2 + + + Starting SCF solution at 0.4s @@ -708,33 +24218,59 @@ Quadratically convergent ROHF Convergence threshold : 1.000E-06 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-08 ---------------------------------------------- + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/small_intchk.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 21 Max. records in file = 20846 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.579D+04 #integrals = 1.826D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 1 moved= 2 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -104.4535348972 1.28D+00 5.03D-01 73.1 - 2 -104.5292234053 3.37D-01 1.49D-01 75.4 - pcg: negative beta = -2.3615890333359D-03 - 3 -104.5388562422 1.48D-01 4.21D-02 77.5 - 4 -104.5407795558 5.99D-03 1.84D-03 85.6 - 5 -104.5407831375 6.05D-06 1.62D-06 97.4 - 6 -104.5407831375 3.84D-08 1.56D-08 107.2 + 1 -104.4535347427 1.28D+00 5.03D-01 1.3 + 2 -104.5292233376 3.37D-01 1.49D-01 1.3 + 3 -104.5388562075 1.48D-01 4.21D-02 1.4 + 4 -104.5407795200 5.99D-03 1.84D-03 1.5 + 5 -104.5407831017 6.06D-06 1.62D-06 1.6 + 6 -104.5407831017 3.84D-08 1.56D-08 1.8 Final RHF results ------------------ - Total SCF energy = -104.540783137488 - One-electron energy = -207.645854902522 - Two-electron energy = 71.199502557712 + Total SCF energy = -104.540783101693 + One-electron energy = -207.645854908047 + Two-electron energy = 71.199502599033 Nuclear repulsion energy = 31.905569207321 - Time for solution = 36.3s + Time for solution = 1.5s + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b2 9 b1 10 a1 + 11 b2 12 a1 13 a1 14 b1 15 b2 + 16 b2 17 a2 18 a1 + Final eigenvalues ----------------- @@ -757,24 +24293,27 @@ 16 0.8469 17 0.8619 18 0.8705 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.045478D+01 + + Vector 2 Occ=2.000000D+00 E=-1.045478D+01 Symmetry=a1 + MO Center= -2.3D-35, -3.9D-20, -5.1D-01, r^2= 3.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.140975 1 C s 2 0.208958 1 C s - - Vector 3 Occ=2.000000D+00 E=-1.278189D+00 + + Vector 3 Occ=2.000000D+00 E=-1.278189D+00 Symmetry=a1 + MO Center= -1.7D-16, 1.6D-15, 2.1D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.739103 2 O s 39 -0.354813 2 O s 15 -0.345047 1 C d 0 20 -0.303279 1 C d 0 50 -0.255742 2 O pz 40 -0.207261 2 O s 6 0.180819 1 C pz 44 -0.161339 2 O pz - - Vector 4 Occ=2.000000D+00 E=-8.192475D-01 + + Vector 4 Occ=2.000000D+00 E=-8.192475D-01 Symmetry=a1 + MO Center= 2.9D-31, 8.8D-18, -8.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.485600 1 C s 41 -0.372820 2 O s @@ -782,115 +24321,139 @@ 83 0.226566 4 H s 2 0.196968 1 C s 15 0.183608 1 C d 0 20 0.177215 1 C d 0 39 0.169860 2 O s - - Vector 5 Occ=2.000000D+00 E=-7.217605D-01 + + Vector 5 Occ=2.000000D+00 E=-7.217605D-01 Symmetry=b2 + MO Center= 2.0D-16, 2.5D-17, -2.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.383261 1 C py 43 0.368512 2 O py 49 0.212639 2 O py 11 0.201479 1 C py 83 -0.195429 4 H s 77 0.195429 3 H s - - Vector 6 Occ=2.000000D+00 E=-6.564965D-01 + + Vector 6 Occ=2.000000D+00 E=-6.564964D-01 Symmetry=a1 + MO Center= 8.3D-15, 2.9D-16, 7.5D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.544288 2 O s 44 0.533265 2 O pz 50 0.278860 2 O pz 6 -0.276189 1 C pz 39 -0.204998 2 O s - - Vector 7 Occ=2.000000D+00 E=-5.762108D-01 + + Vector 7 Occ=2.000000D+00 E=-5.762108D-01 Symmetry=b1 + MO Center= -5.9D-15, 1.5D-16, 2.9D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.496050 2 O px 48 0.347427 2 O px 4 0.307937 1 C px 16 0.271675 1 C d 1 21 0.227144 1 C d 1 10 0.217541 1 C px - - Vector 8 Occ=2.000000D+00 E=-4.620865D-01 + + Vector 8 Occ=2.000000D+00 E=-4.620865D-01 Symmetry=b2 + MO Center= 6.8D-17, -6.9D-16, -3.7D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.525979 2 O py 49 0.428325 2 O py - 14 -0.334324 1 C d -1 19 -0.302519 1 C d -1 + 14 -0.334323 1 C d -1 19 -0.302519 1 C d -1 79 -0.232324 3 H s 85 0.232324 4 H s - 5 -0.209530 1 C py 77 -0.203115 3 H s - 83 0.203115 4 H s - - Vector 9 Occ=0.000000D+00 E= 1.292650D-01 + 5 -0.209530 1 C py 83 0.203115 4 H s + 77 -0.203115 3 H s + + Vector 9 Occ=0.000000D+00 E= 1.292650D-01 Symmetry=b1 + MO Center= -7.2D-16, -1.8D-30, -3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.747073 1 C px 48 -0.538555 2 O px 4 0.409106 1 C px 42 -0.371250 2 O px - - Vector 10 Occ=0.000000D+00 E= 2.441653D-01 + + Vector 10 Occ=0.000000D+00 E= 2.441652D-01 Symmetry=a1 + MO Center= -6.8D-17, 2.1D-17, -1.2D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.299558 1 C s 79 -1.574062 3 H s - 85 -1.574062 4 H s 12 -0.906787 1 C pz + 3 2.299559 1 C s 79 -1.574062 3 H s + 85 -1.574062 4 H s 12 -0.906788 1 C pz 6 -0.198636 1 C pz - - Vector 11 Occ=0.000000D+00 E= 3.148730D-01 + + Vector 11 Occ=0.000000D+00 E= 3.148730D-01 Symmetry=b2 + MO Center= -6.9D-32, -6.5D-16, -1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 85 1.826422 4 H s 79 -1.826422 3 H s 11 1.653535 1 C py 5 0.428940 1 C py - 49 -0.375541 2 O py - - Vector 12 Occ=0.000000D+00 E= 4.062284D-01 + 49 -0.375540 2 O py + + Vector 12 Occ=0.000000D+00 E= 4.062282D-01 Symmetry=a1 + MO Center= -5.1D-18, 2.1D-17, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 2.911442 2 O s 12 -2.400713 1 C pz - 3 -2.236341 1 C s 50 -1.179643 2 O pz - 20 -0.370750 1 C d 0 - - Vector 13 Occ=0.000000D+00 E= 6.816695D-01 + 41 2.911443 2 O s 12 -2.400713 1 C pz + 3 -2.236343 1 C s 50 -1.179644 2 O pz + 20 -0.370749 1 C d 0 + + Vector 13 Occ=0.000000D+00 E= 6.816695D-01 Symmetry=a1 + MO Center= -1.1D-15, -1.3D-14, -8.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.811474 1 C s 84 -0.643314 4 H s 78 -0.643314 3 H s 41 -0.407451 2 O s - 50 0.364556 2 O pz 85 0.356834 4 H s - 79 0.356834 3 H s 53 -0.288814 2 O d 0 + 50 0.364556 2 O pz 79 0.356834 3 H s + 85 0.356834 4 H s 53 -0.288814 2 O d 0 17 -0.224032 1 C d 2 55 0.188584 2 O d 2 - - Vector 14 Occ=0.000000D+00 E= 7.145875D-01 + + Vector 14 Occ=0.000000D+00 E= 7.145875D-01 Symmetry=b1 + MO Center= 1.3D-15, -4.6D-15, -4.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.317698 1 C px 4 -0.882310 1 C px 54 -0.616712 2 O d 1 48 -0.382729 2 O px 16 0.169540 1 C d 1 - - Vector 15 Occ=0.000000D+00 E= 7.483147D-01 + + Vector 15 Occ=0.000000D+00 E= 7.483146D-01 Symmetry=b2 + MO Center= -7.2D-28, 2.1D-14, -3.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.475573 1 C py 78 -1.064966 3 H s - 84 1.064966 4 H s 79 -0.721363 3 H s - 85 0.721363 4 H s 14 0.421514 1 C d -1 + 11 2.475573 1 C py 78 -1.064967 3 H s + 84 1.064967 4 H s 85 0.721364 4 H s + 79 -0.721364 3 H s 14 0.421517 1 C d -1 5 -0.323186 1 C py 49 -0.308354 2 O py - 43 -0.298919 2 O py 81 0.206313 3 H py - - Vector 16 Occ=0.000000D+00 E= 8.469103D-01 + 43 -0.298919 2 O py 87 0.206314 4 H py + + Vector 16 Occ=0.000000D+00 E= 8.469103D-01 Symmetry=b2 + MO Center= 1.1D-14, 2.1D-14, -7.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.826901 1 C py 79 -1.614379 3 H s - 85 1.614379 4 H s 14 1.205379 1 C d -1 + 85 1.614379 4 H s 14 1.205380 1 C d -1 5 -0.541000 1 C py 19 0.389063 1 C d -1 81 0.260778 3 H py 87 0.260778 4 H py 77 0.259723 3 H s 83 -0.259723 4 H s - - Vector 17 Occ=0.000000D+00 E= 8.619448D-01 + + Vector 17 Occ=0.000000D+00 E= 8.619448D-01 Symmetry=a2 + MO Center= -1.1D-14, 1.1D-15, -4.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.417381 2 O d -2 18 0.367038 1 C d -2 - 13 -0.329687 1 C d -2 86 -0.165583 4 H px + 13 -0.329686 1 C d -2 86 -0.165583 4 H px 80 0.165583 3 H px - - Vector 18 Occ=0.000000D+00 E= 8.704874D-01 + + Vector 18 Occ=0.000000D+00 E= 8.704874D-01 Symmetry=a1 + MO Center= 2.8D-16, -1.2D-14, -6.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.429782 1 C pz 41 -1.337728 2 O s - 15 -0.573111 1 C d 0 3 0.560795 1 C s - 6 -0.544436 1 C pz 53 -0.503931 2 O d 0 - 50 0.457888 2 O pz 44 -0.383751 2 O pz - 85 0.243264 4 H s 79 0.243264 3 H s - - + 12 1.429782 1 C pz 41 -1.337729 2 O s + 15 -0.573111 1 C d 0 3 0.560796 1 C s + 6 -0.544435 1 C pz 53 -0.503931 2 O d 0 + 50 0.457889 2 O pz 44 -0.383751 2 O pz + 79 0.243264 3 H s 85 0.243264 4 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.13768570 + + moments of inertia (a.u.) + ------------------ + 50.745843116220 0.000000000000 0.000000000000 + 0.000000000000 44.557058034570 0.000000000000 + 0.000000000000 0.000000000000 6.188785081650 + Mulliken analysis of the total density -------------------------------------- @@ -901,30 +24464,40 @@ 3 H 1 0.91 0.60 -0.04 0.32 0.03 4 H 1 0.91 0.60 -0.04 0.32 0.03 ------------------------------------------------------------- -EAF file 0: "./small_intchk.aoints.0" size=21496464 bytes ------------------------------------------------------------- - write read awrite aread wait - ----- ---- ------ ----- ---- - calls: 82 18 0 1458 1458 - data(b): 2.15e+07 4.72e+06 0.00e+00 1.46e+03 - time(s): 5.34e-01 3.11e-02 9.61e-03 -rate(mb/s): 4.03e+01 1.52e+02 ------------------------------------------------------------- + Multipole analysis of the density wrt the origin + ------------------------------------------------ + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 16.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -1.203746 0.000000 0.000000 + + 2 2 0 0 -8.525201 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -8.429337 0.000000 6.140734 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -9.186437 0.000000 26.882306 - Parallel integral file used 82 records with 0 large values + Parallel integral file used 44 records with 0 large values - - - NWCHEM Input Module + + Task times cpu: 1.8s wall: 2.0s + + + NWChem Input Module ------------------- - - + + unset: int:txs:limxmem unset: scf:nopen unset: scf:nclosed unset: scf:nmo + unset: scf:dipole unset: scf:output vectors unset: scf:input vectors unset: scf:converged @@ -932,13 +24505,14 @@ rate(mb/s): 4.03e+01 1.52e+02 unset: scf:scftype unset: scf:thresh unset: scf:energy + unset: scf:alpha irreps NWChem SCF Module ----------------- - - + + test case for integral methods - - + + ao basis = "nsp_sph_ngc" functions = 88 @@ -948,9 +24522,9 @@ rate(mb/s): 4.03e+01 1.52e+02 charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./small_intchk.movecs - use symmetry = F - symmetry adapt = F + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/small_intchk.movecs + use symmetry = T + symmetry adapt = T Summary of "ao basis" -> "nsp_sph_ngc" (spherical) @@ -962,36 +24536,50 @@ rate(mb/s): 4.03e+01 1.52e+02 H user specified 4 6 3s1p - int_init: cando_txs set to always be F + Symmetry analysis of basis + -------------------------- + + a1 35 + a2 11 + b1 19 + b2 23 + + int_init: cando_txs set to always be F + + Forming initial guess at 2.2s - Forming initial guess at 149.4s - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -103.95493912 - Integral file = ./small_intchk.aoints.0 - Record size in doubles = 32769 No. of integs per rec = 32768 - Max. records in memory = 265 Max. records in file = 2251 - No. of bits per label = 8 No. of bits per value = 32 - - - #quartets = 8.262D+04 #integrals = 2.682D+06 #direct = 0.0% #cached =100.0% - - Non-variational initial energy ------------------------------ Total energy = -104.802934 1-e energy = -205.915937 - 2-e energy = 69.207433 + 2-e energy = 69.207434 HOMO = -0.363006 LUMO = -0.057154 - - Starting SCF solution at 571.8s + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b2 9 b1 10 a1 + 11 b2 12 a1 13 a1 14 b1 15 b2 + 16 a1 17 b2 18 a2 + + + Starting SCF solution at 2.5s @@ -999,33 +24587,59 @@ rate(mb/s): 4.03e+01 1.52e+02 Quadratically convergent ROHF Convergence threshold : 1.000E-06 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-08 ---------------------------------------------- + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/small_intchk.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 21 Max. records in file = 20846 + No. of bits per label = 8 No. of bits per value = 64 + + + #quartets = 5.579D+04 #integrals = 1.826D+06 #direct = 0.0% #cached =100.0% + + +File balance: exchanges= 1 moved= 2 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -104.4535348332 1.28D+00 5.03D-01 418.4 - 2 -104.5292233438 3.37D-01 1.49D-01 420.5 - pcg: negative beta = -2.3615881306433D-03 - 3 -104.5388561810 1.48D-01 4.21D-02 422.5 - 4 -104.5407794951 5.99D-03 1.84D-03 430.0 - 5 -104.5407830768 6.05D-06 1.62D-06 440.9 - 6 -104.5407830768 3.84D-08 1.56D-08 450.0 + 1 -104.4535347425 1.28D+00 5.03D-01 4.3 + 2 -104.5292233375 3.37D-01 1.49D-01 4.3 + 3 -104.5388562074 1.48D-01 4.21D-02 4.3 + 4 -104.5407795199 5.99D-03 1.84D-03 4.5 + 5 -104.5407831016 6.06D-06 1.62D-06 4.6 + 6 -104.5407831016 3.84D-08 1.56D-08 4.7 Final RHF results ------------------ - Total SCF energy = -104.540783076808 - One-electron energy = -207.645854715806 - Two-electron energy = 71.199502431676 + Total SCF energy = -104.540783101632 + One-electron energy = -207.645854907932 + Two-electron energy = 71.199502598979 Nuclear repulsion energy = 31.905569207321 - Time for solution = 33.6s + Time for solution = 2.6s + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 a1 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 b2 9 b1 10 a1 + 11 b2 12 a1 13 a1 14 b1 15 b2 + 16 b2 17 a2 18 a1 + Final eigenvalues ----------------- @@ -1048,140 +24662,167 @@ rate(mb/s): 4.03e+01 1.52e+02 16 0.8469 17 0.8619 18 0.8705 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - - Vector 2 Occ=2.000000D+00 E=-1.045478D+01 + + Vector 2 Occ=2.000000D+00 E=-1.045478D+01 Symmetry=a1 + MO Center= 4.2D-34, -5.6D-19, -5.1D-01, r^2= 3.4D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.140975 1 C s 2 0.208958 1 C s - - Vector 3 Occ=2.000000D+00 E=-1.278189D+00 + + Vector 3 Occ=2.000000D+00 E=-1.278189D+00 Symmetry=a1 + MO Center= 9.9D-17, 1.3D-15, 2.1D-01, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 41 0.739103 2 O s 39 -0.354813 2 O s 15 -0.345047 1 C d 0 20 -0.303279 1 C d 0 50 -0.255742 2 O pz 40 -0.207261 2 O s 6 0.180819 1 C pz 44 -0.161339 2 O pz - - Vector 4 Occ=2.000000D+00 E=-8.192475D-01 + + Vector 4 Occ=2.000000D+00 E=-8.192475D-01 Symmetry=a1 + MO Center= 4.6D-31, -1.2D-18, -8.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.485600 1 C s 41 -0.372820 2 O s - 6 -0.282292 1 C pz 77 0.226566 3 H s - 83 0.226566 4 H s 2 0.196968 1 C s + 6 -0.282292 1 C pz 83 0.226566 4 H s + 77 0.226566 3 H s 2 0.196968 1 C s 15 0.183608 1 C d 0 20 0.177215 1 C d 0 39 0.169860 2 O s - - Vector 5 Occ=2.000000D+00 E=-7.217605D-01 + + Vector 5 Occ=2.000000D+00 E=-7.217605D-01 Symmetry=b2 + MO Center= -7.9D-32, 4.7D-17, -2.3D-01, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.383261 1 C py 43 0.368512 2 O py 49 0.212639 2 O py 11 0.201479 1 C py - 83 -0.195429 4 H s 77 0.195429 3 H s - - Vector 6 Occ=2.000000D+00 E=-6.564964D-01 + 77 0.195429 3 H s 83 -0.195429 4 H s + + Vector 6 Occ=2.000000D+00 E=-6.564964D-01 Symmetry=a1 + MO Center= 3.0D-31, 3.3D-18, 7.5D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 0.544287 2 O s 44 0.533265 2 O pz + 41 0.544288 2 O s 44 0.533265 2 O pz 50 0.278860 2 O pz 6 -0.276189 1 C pz 39 -0.204998 2 O s - - Vector 7 Occ=2.000000D+00 E=-5.762108D-01 + + Vector 7 Occ=2.000000D+00 E=-5.762108D-01 Symmetry=b1 + MO Center= -6.2D-16, 1.1D-17, 2.9D-01, r^2= 8.8D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 0.496050 2 O px 48 0.347427 2 O px 4 0.307937 1 C px 16 0.271675 1 C d 1 21 0.227144 1 C d 1 10 0.217541 1 C px - - Vector 8 Occ=2.000000D+00 E=-4.620865D-01 + + Vector 8 Occ=2.000000D+00 E=-4.620865D-01 Symmetry=b2 + MO Center= 6.5D-32, -1.0D-16, -3.7D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 43 0.525979 2 O py 49 0.428325 2 O py - 14 -0.334324 1 C d -1 19 -0.302519 1 C d -1 - 79 -0.232324 3 H s 85 0.232324 4 H s - 5 -0.209530 1 C py 77 -0.203115 3 H s - 83 0.203115 4 H s - - Vector 9 Occ=0.000000D+00 E= 1.292650D-01 + 14 -0.334323 1 C d -1 19 -0.302519 1 C d -1 + 85 0.232324 4 H s 79 -0.232324 3 H s + 5 -0.209530 1 C py 83 0.203115 4 H s + 77 -0.203115 3 H s + + Vector 9 Occ=0.000000D+00 E= 1.292650D-01 Symmetry=b1 + MO Center= 8.7D-16, -1.2D-16, -3.0D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.747073 1 C px 48 -0.538555 2 O px 4 0.409106 1 C px 42 -0.371250 2 O px - - Vector 10 Occ=0.000000D+00 E= 2.441652D-01 + + Vector 10 Occ=0.000000D+00 E= 2.441652D-01 Symmetry=a1 + MO Center= 4.3D-19, -3.9D-16, -1.2D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 2.299559 1 C s 85 -1.574062 4 H s - 79 -1.574062 3 H s 12 -0.906787 1 C pz + 3 2.299559 1 C s 79 -1.574062 3 H s + 85 -1.574062 4 H s 12 -0.906788 1 C pz 6 -0.198636 1 C pz - - Vector 11 Occ=0.000000D+00 E= 3.148730D-01 + + Vector 11 Occ=0.000000D+00 E= 3.148730D-01 Symmetry=b2 + MO Center= -4.1D-32, 2.3D-16, -1.3D+00, r^2= 3.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 79 1.826422 3 H s 85 -1.826422 4 H s - 11 -1.653535 1 C py 5 -0.428940 1 C py - 49 0.375541 2 O py - - Vector 12 Occ=0.000000D+00 E= 4.062283D-01 + 79 -1.826422 3 H s 85 1.826422 4 H s + 11 1.653535 1 C py 5 0.428940 1 C py + 49 -0.375540 2 O py + + Vector 12 Occ=0.000000D+00 E= 4.062282D-01 Symmetry=a1 + MO Center= -1.1D-17, -6.2D-18, -5.1D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 41 2.911442 2 O s 12 -2.400713 1 C pz - 3 -2.236342 1 C s 50 -1.179644 2 O pz - 20 -0.370750 1 C d 0 - - Vector 13 Occ=0.000000D+00 E= 6.816695D-01 + 41 2.911443 2 O s 12 -2.400713 1 C pz + 3 -2.236343 1 C s 50 -1.179644 2 O pz + 20 -0.370749 1 C d 0 + + Vector 13 Occ=0.000000D+00 E= 6.816695D-01 Symmetry=a1 + MO Center= -1.1D-14, -2.2D-14, -8.9D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 0.811473 1 C s 78 -0.643314 3 H s - 84 -0.643314 4 H s 41 -0.407451 2 O s - 50 0.364555 2 O pz 85 0.356835 4 H s - 79 0.356835 3 H s 53 -0.288814 2 O d 0 + 3 0.811474 1 C s 84 -0.643314 4 H s + 78 -0.643314 3 H s 41 -0.407451 2 O s + 50 0.364556 2 O pz 79 0.356834 3 H s + 85 0.356834 4 H s 53 -0.288814 2 O d 0 17 -0.224032 1 C d 2 55 0.188584 2 O d 2 - - Vector 14 Occ=0.000000D+00 E= 7.145875D-01 + + Vector 14 Occ=0.000000D+00 E= 7.145875D-01 Symmetry=b1 + MO Center= 8.4D-15, -5.0D-15, -4.8D-01, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.317698 1 C px 4 -0.882310 1 C px 54 -0.616712 2 O d 1 48 -0.382729 2 O px 16 0.169540 1 C d 1 - - Vector 15 Occ=0.000000D+00 E= 7.483147D-01 + + Vector 15 Occ=0.000000D+00 E= 7.483146D-01 Symmetry=b2 + MO Center= -5.1D-27, 2.3D-14, -3.2D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 2.475573 1 C py 78 -1.064966 3 H s - 84 1.064966 4 H s 79 -0.721363 3 H s - 85 0.721363 4 H s 14 0.421514 1 C d -1 + 11 2.475573 1 C py 78 -1.064967 3 H s + 84 1.064967 4 H s 85 0.721364 4 H s + 79 -0.721364 3 H s 14 0.421517 1 C d -1 5 -0.323186 1 C py 49 -0.308354 2 O py - 43 -0.298919 2 O py 81 0.206313 3 H py - - Vector 16 Occ=0.000000D+00 E= 8.469103D-01 + 43 -0.298919 2 O py 87 0.206314 4 H py + + Vector 16 Occ=0.000000D+00 E= 8.469103D-01 Symmetry=b2 + MO Center= 1.0D-14, 5.0D-14, -7.4D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.826901 1 C py 85 1.614379 4 H s - 79 -1.614379 3 H s 14 1.205378 1 C d -1 + 11 1.826901 1 C py 79 -1.614379 3 H s + 85 1.614379 4 H s 14 1.205380 1 C d -1 5 -0.541000 1 C py 19 0.389063 1 C d -1 - 87 0.260778 4 H py 81 0.260778 3 H py - 83 -0.259723 4 H s 77 0.259723 3 H s - - Vector 17 Occ=0.000000D+00 E= 8.619448D-01 + 81 0.260778 3 H py 87 0.260778 4 H py + 77 0.259723 3 H s 83 -0.259723 4 H s + + Vector 17 Occ=0.000000D+00 E= 8.619448D-01 Symmetry=a2 + MO Center= -8.8D-15, 1.5D-15, -4.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 51 0.417381 2 O d -2 18 0.367038 1 C d -2 - 13 -0.329687 1 C d -2 80 0.165583 3 H px - 86 -0.165583 4 H px - - Vector 18 Occ=0.000000D+00 E= 8.704875D-01 + 13 -0.329686 1 C d -2 86 -0.165583 4 H px + 80 0.165583 3 H px + + Vector 18 Occ=0.000000D+00 E= 8.704874D-01 Symmetry=a1 + MO Center= 7.2D-16, -2.4D-14, -6.8D-02, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 12 1.429782 1 C pz 41 -1.337730 2 O s - 15 -0.573112 1 C d 0 3 0.560798 1 C s + 12 1.429782 1 C pz 41 -1.337729 2 O s + 15 -0.573111 1 C d 0 3 0.560796 1 C s 6 -0.544435 1 C pz 53 -0.503931 2 O d 0 - 50 0.457890 2 O pz 44 -0.383751 2 O pz - 85 0.243263 4 H s 79 0.243263 3 H s - - + 50 0.457889 2 O pz 44 -0.383751 2 O pz + 79 0.243264 3 H s 85 0.243264 4 H s + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = 0.13768570 + + moments of inertia (a.u.) + ------------------ + 50.745843116220 0.000000000000 0.000000000000 + 0.000000000000 44.557058034570 0.000000000000 + 0.000000000000 0.000000000000 6.188785081650 + Mulliken analysis of the total density -------------------------------------- @@ -1192,30 +24833,44 @@ rate(mb/s): 4.03e+01 1.52e+02 3 H 1 0.91 0.60 -0.04 0.32 0.03 4 H 1 0.91 0.60 -0.04 0.32 0.03 - Parallel integral file used 82 records with 0 large values + Multipole analysis of the density wrt the origin + ------------------------------------------------ - - - NWCHEM Input Module - ------------------- - - + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 0.000000 0.000000 16.000000 + + 1 1 0 0 0.000000 0.000000 0.000000 + 1 0 1 0 0.000000 0.000000 0.000000 + 1 0 0 1 -1.203746 0.000000 0.000000 + + 2 2 0 0 -8.525201 0.000000 0.000000 + 2 1 1 0 0.000000 0.000000 0.000000 + 2 1 0 1 0.000000 0.000000 0.000000 + 2 0 2 0 -8.429337 0.000000 6.140734 + 2 0 1 1 0.000000 0.000000 0.000000 + 2 0 0 2 -9.186437 0.000000 26.882306 + + + Parallel integral file used 44 records with 0 large values + + + Task times cpu: 3.0s wall: 3.1s + Summary of allocated global arrays +----------------------------------- + No active global arrays - Summary of allocated global arrays - ---------------------------------- - No active global arrays - GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 636 636 8020 2563 1.34e+04 0 0 0 -bytes total: 3.90e+07 1.55e+07 1.56e+07 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 680448 bytes - +calls: 866 866 9885 3291 6858 0 0 322 +number of processes/call 1.39e+00 1.31e+00 1.06e+00 0.00e+00 0.00e+00 +bytes total: 3.81e+07 1.35e+07 7.68e+06 0.00e+00 0.00e+00 2.58e+03 +bytes remote: 1.13e+07 2.01e+06 1.82e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 425608 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -1224,27 +24879,47 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 13 14 + maximum number of blocks 18 14 current total bytes 0 0 - maximum total bytes 69474480 33862540 - maximum total K-bytes 69475 33863 - maximum total M-bytes 70 34 + maximum total bytes 11035176 38622856 + maximum total K-bytes 11036 38623 + maximum total M-bytes 12 39 + + + NWChem Input Module + ------------------- + + CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 2.1" (1997), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - - Total times cpu: 450.4s wall: 610.5s - Note: Nonstandard floating-point mode enabled - See the Numerical Computation Guide, ieee_sun(3M) + Total times cpu: 4.8s wall: 5.2s diff --git a/QA/tests/startag/startag.out b/QA/tests/startag/startag.out index c949fe88aa..424f2ad432 100644 --- a/QA/tests/startag/startag.out +++ b/QA/tests/startag/startag.out @@ -1,5 +1,5 @@ argument 1 = startag.nw - + ============================== echo of input deck ============================== @@ -40,88 +40,53 @@ task scf - - - Northwest Computational Chemistry Package (NWChem) 4.0 + + + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = clipper - program = nwchem - date = Tue Jan 22 09:05:42 2002 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:27:18 2010 - compiled = Mon Jan 21 18:14:57 PST 2002 - source = /msrc/home/bert/nwchem + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = startag.nw prefix = h2o. - data base = ./h2o.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -129,51 +94,51 @@ task scf Memory information ------------------ - heap = 5898236 doubles = 45.0 Mbytes - stack = 3014645 doubles = 23.0 Mbytes - global = 8912902 doubles = 68.0 Mbytes (within heap+stack) - total = 8912881 doubles = 68.0 Mbytes - verify = yes - hardfail = no + heap = 655361 doubles = 5.0 Mbytes + stack = 3014657 doubles = 23.0 Mbytes + global = 5242880 doubles = 40.0 Mbytes (distinct from heap & stack) + total = 8912898 doubles = 68.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - - - - + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + NWChem Input Module ------------------- - - + + C2V symmetry detected ------ auto-z ------ - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 O 8.0000 0.00000000 0.00000000 0.22140000 2 H 1.0000 -1.43000000 0.00000000 -0.88560000 3 H 1.0000 1.43000000 0.00000000 -0.88560000 - + Atomic Mass ----------- - + O 15.994910 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.1971984402 @@ -182,32 +147,41 @@ task scf X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.95697 2 Stretch 1 3 0.95697 3 Bend 2 1 3 104.51124 - + + + XYZ format geometry + ------------------- + 3 + geometry + O 0.00000000 0.00000000 0.11715984 + H -0.75672347 0.00000000 -0.46863937 + H 0.75672347 0.00000000 -0.46863937 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -233,23 +207,69 @@ task scf - Basis "ao basis" -> "" (cartesian) - ----- - No explicit basis set is defined ! - - - In addition, one or more string tags have been defined containing a * . - These tags, and their exceptions list are printed below. + library name resolved from: .nwchemrc + library file name is: + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + * 6-31g* on all atoms + + + Basis "ao basis" -> "ao basis" (cartesian) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5.48467170E+03 0.001831 + 1 S 8.25234950E+02 0.013950 + 1 S 1.88046960E+02 0.068445 + 1 S 5.29645000E+01 0.232714 + 1 S 1.68975700E+01 0.470193 + 1 S 5.79963530E+00 0.358521 + + 2 S 1.55396160E+01 -0.110778 + 2 S 3.59993360E+00 -0.148026 + 2 S 1.01376180E+00 1.130767 + + 3 P 1.55396160E+01 0.070874 + 3 P 3.59993360E+00 0.339753 + 3 P 1.01376180E+00 0.727159 + + 4 S 2.70005800E-01 1.000000 + + 5 P 2.70005800E-01 1.000000 + + 6 D 8.00000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O 6-31g* 6 15 3s2p1d + H 6-31g* 2 2 2s + - Tag Description Excluding - ---------------- ------------------------------ ------------------------------ - * 6-31g* - - NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 19 @@ -259,7 +279,7 @@ task scf charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./h2o.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs use symmetry = T symmetry adapt = T @@ -274,21 +294,21 @@ task scf Symmetry analysis of basis -------------------------- - + a1 10 a2 1 b1 5 b2 3 - - Forming initial guess at 2.4s - + Forming initial guess at 0.0s + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.75081731 - + Non-variational initial energy ------------------------------ @@ -297,23 +317,23 @@ task scf 2-e energy = 36.620616 HOMO = -0.470482 LUMO = 0.114886 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a1 15 a2 - - Starting SCF solution at 3.6s + + Starting SCF solution at 0.1s @@ -321,7 +341,7 @@ task scf Quadratically convergent ROHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- @@ -329,46 +349,49 @@ task scf #quartets = 1.009D+03 #integrals = 5.756D+03 #direct = 0.0% #cached =100.0% - Integral file = ./h2o.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 16698 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9747705720 8.31D-01 3.41D-01 2.0 - 2 -76.0080998408 1.84D-01 1.02D-01 2.1 - 3 -76.0104204896 4.08D-02 2.40D-02 2.2 - 4 -76.0105383771 1.63D-03 9.29D-04 2.3 - 5 -76.0105386160 2.29D-06 9.65D-07 2.4 + 1 -75.9747705720 8.31D-01 3.41D-01 0.1 + 2 -76.0080998407 1.84D-01 1.02D-01 0.1 + 3 -76.0104204895 4.08D-02 2.40D-02 0.1 + 4 -76.0105383770 1.63D-03 9.29D-04 0.1 + 5 -76.0105386160 2.29D-06 9.65D-07 0.1 Final RHF results ------------------ - Total SCF energy = -76.010538615982 - One-electron energy = -123.058841737818 - Two-electron energy = 37.851104681638 + Total SCF energy = -76.010538615958 + One-electron energy = -123.058841737824 + Two-electron energy = 37.851104681668 Nuclear repulsion energy = 9.197198440198 - Time for solution = 1.0s + Time for solution = 0.0s + - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 b1 9 a1 10 b2 11 a1 12 b1 13 a1 14 a1 15 a2 - + Final eigenvalues ----------------- @@ -388,52 +411,52 @@ task scf 13 1.4341 14 2.0201 15 2.0337 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.341930D+00 Symmetry=a1 - MO Center= 4.0D-17, -1.9D-17, -5.6D-02, r^2= 5.0D-01 + MO Center= -7.4D-17, 1.5D-19, -5.6D-02, r^2= 5.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.475861 1 O s 6 0.439200 1 O s 1 -0.209676 1 O s - + Vector 3 Occ=2.000000D+00 E=-7.070590D-01 Symmetry=b1 - MO Center= -4.2D-17, -5.7D-36, -1.0D-01, r^2= 7.7D-01 + MO Center= 4.2D-17, 2.9D-19, -1.0D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.507652 1 O px 7 0.306488 1 O px 16 -0.230979 2 H s 18 0.230979 3 H s - + Vector 4 Occ=2.000000D+00 E=-5.710706D-01 Symmetry=a1 - MO Center= -7.8D-18, -1.9D-18, 1.7D-01, r^2= 6.9D-01 + MO Center= -2.8D-16, 1.8D-16, 1.7D-01, r^2= 6.9D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.555445 1 O pz 9 0.403175 1 O pz 6 0.325537 1 O s 2 0.164592 1 O s - + Vector 5 Occ=2.000000D+00 E=-4.979252D-01 Symmetry=b2 - MO Center= -6.8D-17, 5.4D-17, 9.7D-02, r^2= 6.0D-01 + MO Center= -1.1D-16, -2.5D-16, 9.7D-02, r^2= 6.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.639616 1 O py 8 0.511469 1 O py - + Vector 6 Occ=0.000000D+00 E= 2.108019D-01 Symmetry=a1 - MO Center= 0.0D+00, -6.7D-17, -6.5D-01, r^2= 2.6D+00 + MO Center= -1.1D-16, -6.3D-17, -6.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.415543 1 O s 17 -1.041448 2 H s 19 -1.041448 3 H s 9 -0.508219 1 O pz 5 -0.217055 1 O pz - + Vector 7 Occ=0.000000D+00 E= 3.042325D-01 Symmetry=b1 - MO Center= -4.4D-16, -1.0D-20, -6.2D-01, r^2= 2.7D+00 + MO Center= -7.8D-16, -4.9D-32, -6.2D-01, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 17 1.395012 2 H s 19 -1.395012 3 H s 7 0.833804 1 O px 3 0.329272 1 O px - + Vector 8 Occ=0.000000D+00 E= 1.022734D+00 Symmetry=b1 MO Center= 0.0D+00, 0.0D+00, -4.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -441,41 +464,41 @@ task scf 16 0.838912 2 H s 18 -0.838912 3 H s 7 0.662617 1 O px 19 0.459237 3 H s 17 -0.459237 2 H s 12 0.343167 1 O dxz - + Vector 9 Occ=0.000000D+00 E= 1.131842D+00 Symmetry=a1 - MO Center= 1.2D-16, -1.1D-18, 2.0D-01, r^2= 1.6D+00 + MO Center= 2.9D-17, 3.9D-18, 2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.636694 1 O s 2 -0.921950 1 O s - 9 0.708674 1 O pz 18 0.548807 3 H s - 16 0.548807 2 H s 19 -0.474054 3 H s + 9 0.708674 1 O pz 16 0.548807 2 H s + 18 0.548807 3 H s 19 -0.474054 3 H s 17 -0.474054 2 H s 5 -0.419234 1 O pz 13 -0.387487 1 O dyy 15 -0.318052 1 O dzz - + Vector 10 Occ=0.000000D+00 E= 1.167786D+00 Symmetry=b2 - MO Center= 3.1D-17, -3.0D-16, 1.1D-01, r^2= 1.1D+00 + MO Center= 2.3D-18, -1.9D-16, 1.1D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.036049 1 O py 4 -0.962745 1 O py - + Vector 11 Occ=0.000000D+00 E= 1.171944D+00 Symmetry=a1 - MO Center= 9.2D-17, 1.7D-16, -3.9D-02, r^2= 1.1D+00 + MO Center= 4.0D-16, 2.8D-16, -3.9D-02, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.761011 1 O pz 18 0.661200 3 H s 16 0.661200 2 H s 6 -0.462714 1 O s 9 -0.370411 1 O pz 19 -0.357348 3 H s 17 -0.357348 2 H s 10 0.249351 1 O dxx - + Vector 12 Occ=0.000000D+00 E= 1.380936D+00 Symmetry=b1 - MO Center= -1.0D-16, 3.0D-31, 5.7D-02, r^2= 1.4D+00 + MO Center= -1.2D-16, 2.6D-20, 5.7D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.537091 1 O px 3 -1.037375 1 O px 17 0.915090 2 H s 19 -0.915090 3 H s - + Vector 13 Occ=0.000000D+00 E= 1.434077D+00 Symmetry=a1 - MO Center= -8.3D-17, 1.9D-16, -3.9D-01, r^2= 1.4D+00 + MO Center= 0.0D+00, 7.4D-17, -3.9D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 3.574399 1 O s 2 -1.418425 1 O s @@ -483,20 +506,20 @@ task scf 19 -0.784923 3 H s 10 -0.644454 1 O dxx 5 0.506383 1 O pz 15 -0.402327 1 O dzz 18 -0.323132 3 H s 16 -0.323132 2 H s - + Vector 14 Occ=0.000000D+00 E= 2.020054D+00 Symmetry=a1 - MO Center= -8.2D-18, 7.0D-19, 1.6D-01, r^2= 6.2D-01 + MO Center= -3.7D-18, 1.1D-18, 1.6D-01, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 1.008815 1 O dzz 10 -0.580615 1 O dxx 13 -0.366779 1 O dyy 6 -0.227333 1 O s - + Vector 15 Occ=0.000000D+00 E= 2.033721D+00 Symmetry=a2 - MO Center= -5.2D-16, 9.4D-18, 1.2D-01, r^2= 6.1D-01 + MO Center= -1.8D-16, -4.0D-19, 1.2D-01, r^2= 6.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 11 1.732051 1 O dxy - + center of mass -------------- @@ -507,7 +530,7 @@ task scf 2.193637940261 0.000000000000 0.000000000000 0.000000000000 6.315440625261 0.000000000000 0.000000000000 0.000000000000 4.121802685000 - + Mulliken analysis of the total density -------------------------------------- @@ -516,61 +539,106 @@ task scf 1 O 8 8.87 2.00 0.90 2.90 0.92 2.07 0.08 2 H 1 0.57 0.46 0.10 3 H 1 0.57 0.46 0.10 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.875294 0.000000 0.000000 - + 2 2 0 0 -3.071804 0.000000 4.089800 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.372335 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.444599 0.000000 1.960718 - - - Parallel integral file used 1 records with 0 large values - Task times cpu: 2.1s wall: 3.2s - - + Parallel integral file used 4 records with 0 large values + + + Task times cpu: 0.1s wall: 0.1s + + NWChem Input Module ------------------- - - - Basis "ao basis" -> "" (cartesian) + + + library name resolved from: .nwchemrc + library file name is: + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O user specified 3 10 1s1p1d + * 6-31g* on all atoms + + + Basis "ao basis" -> "ao basis" (cartesian) ----- O (Oxygen) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.00000000E-02 1.000000 - - 2 P 1.00000000E-02 1.000000 - - 3 D 1.00000000E-02 1.000000 - - - In addition, one or more string tags have been defined containing a * . - These tags, and their exceptions list are printed below. - Tag Description Excluding - ---------------- ------------------------------ ------------------------------ - * 6-31g* - - + 2 P 1.00000000E-02 1.000000 + + 3 D 1.00000000E-02 1.000000 + + 4 S 5.48467170E+03 0.001831 + 4 S 8.25234950E+02 0.013950 + 4 S 1.88046960E+02 0.068445 + 4 S 5.29645000E+01 0.232714 + 4 S 1.68975700E+01 0.470193 + 4 S 5.79963530E+00 0.358521 + + 5 S 1.55396160E+01 -0.110778 + 5 S 3.59993360E+00 -0.148026 + 5 S 1.01376180E+00 1.130767 + + 6 P 1.55396160E+01 0.070874 + 6 P 3.59993360E+00 0.339753 + 6 P 1.01376180E+00 0.727159 + + 7 S 2.70005800E-01 1.000000 + + 8 P 2.70005800E-01 1.000000 + + 9 D 8.00000000E-01 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1.87311370E+01 0.033495 + 1 S 2.82539370E+00 0.234727 + 1 S 6.40121700E-01 0.813757 + + 2 S 1.61277800E-01 1.000000 + + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O modified:user specified 9 25 4s3p2d + H 6-31g* 2 2 2s + + NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 29 @@ -580,7 +648,7 @@ task scf charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./h2o.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.movecs use symmetry = T symmetry adapt = T @@ -595,21 +663,21 @@ task scf Symmetry analysis of basis -------------------------- - + a1 15 a2 2 b1 7 b2 5 - - Forming initial guess at 5.5s - + Forming initial guess at 0.2s + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.75106721 - + Non-variational initial energy ------------------------------ @@ -618,23 +686,23 @@ task scf 2-e energy = 36.613056 HOMO = -0.471281 LUMO = 0.005761 - - + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 a1 8 b1 9 b2 10 a1 11 b1 12 a1 13 a2 14 b2 15 a1 - - Starting SCF solution at 6.4s + + Starting SCF solution at 0.2s @@ -642,54 +710,57 @@ task scf Quadratically convergent ROHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- - #quartets = 2.872D+03 #integrals = 2.426D+04 #direct = 0.0% #cached =100.0% + #quartets = 2.872D+03 #integrals = 2.427D+04 #direct = 0.0% #cached =100.0% - Integral file = ./h2o.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/h2o.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 3 Max. records in file = 16698 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.9757208033 8.31D-01 3.35D-01 4.6 - 2 -76.0089625393 1.85D-01 1.03D-01 4.7 - 3 -76.0113038594 4.09D-02 2.41D-02 4.8 - 4 -76.0114224770 5.97D-04 3.39D-04 5.0 - 5 -76.0114225110 9.49D-06 5.22D-06 5.2 + 1 -75.9757208033 8.31D-01 3.35D-01 0.2 + 2 -76.0089625392 1.85D-01 1.03D-01 0.2 + 3 -76.0113038593 4.09D-02 2.41D-02 0.2 + 4 -76.0114224770 5.97D-04 3.39D-04 0.2 + 5 -76.0114225110 9.49D-06 5.22D-06 0.2 Final RHF results ------------------ - Total SCF energy = -76.011422511026 - One-electron energy = -123.044395322533 - Two-electron energy = 37.835774371309 + Total SCF energy = -76.011422511002 + One-electron energy = -123.044395322539 + Two-electron energy = 37.835774371339 Nuclear repulsion energy = 9.197198440198 - Time for solution = 1.4s + Time for solution = 0.1s + - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b1 4 a1 5 b2 6 a1 7 b1 8 a1 9 b2 10 a1 11 a2 12 b1 13 a1 14 b2 15 a1 - + Final eigenvalues ----------------- @@ -709,106 +780,106 @@ task scf 13 0.0366 14 0.0367 15 0.0536 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.343554D+00 Symmetry=a1 - MO Center= -4.4D-17, 3.6D-18, -5.6D-02, r^2= 5.1D-01 + MO Center= 5.3D-17, -3.4D-18, -5.6D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 12 0.475397 1 O s 16 0.443461 1 O s 11 -0.209808 1 O s - + Vector 3 Occ=2.000000D+00 E=-7.086346D-01 Symmetry=b1 - MO Center= -3.5D-17, -1.1D-36, -1.0D-01, r^2= 7.7D-01 + MO Center= -9.0D-17, -8.5D-18, -1.0D-01, r^2= 7.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 13 0.508107 1 O px 17 0.306868 1 O px - 26 -0.230950 2 H s 28 0.230950 3 H s - + 28 0.230950 3 H s 26 -0.230950 2 H s + Vector 4 Occ=2.000000D+00 E=-5.724633D-01 Symmetry=a1 - MO Center= -5.9D-17, 3.0D-18, 1.8D-01, r^2= 7.0D-01 + MO Center= -2.4D-17, 8.8D-17, 1.8D-01, r^2= 7.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 15 0.555733 1 O pz 19 0.399701 1 O pz 16 0.327430 1 O s 12 0.163920 1 O s - + Vector 5 Occ=2.000000D+00 E=-4.992728D-01 Symmetry=b2 - MO Center= 6.4D-17, -1.2D-16, 9.7D-02, r^2= 6.2D-01 + MO Center= 3.8D-16, -6.6D-17, 9.7D-02, r^2= 6.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 14 0.639392 1 O py 18 0.510203 1 O py - + Vector 6 Occ=0.000000D+00 E= 7.778867D-03 Symmetry=a1 - MO Center= -2.3D-14, 1.6D-14, -2.0D+00, r^2= 3.6D+01 + MO Center= 3.5D-14, 2.0D-14, -2.0D+00, r^2= 3.6D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.362835 1 O dzz 4 -0.326010 1 O pz 5 0.314850 1 O dxx 1 0.295046 1 O s 8 0.252759 1 O dyy - + Vector 7 Occ=0.000000D+00 E= 2.341610D-02 Symmetry=b1 - MO Center= 3.9D-14, -1.3D-12, -1.5D+00, r^2= 3.4D+01 + MO Center= -2.4D-14, -6.0D-13, -1.5D+00, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 0.947224 1 O px 7 -0.572554 1 O dxz - + Vector 8 Occ=0.000000D+00 E= 2.485893D-02 Symmetry=a1 - MO Center= 4.6D-15, 4.7D-14, 3.3D-01, r^2= 4.0D+01 + MO Center= 2.4D-14, -5.8D-14, 3.3D-01, r^2= 4.0D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.856430 1 O pz 5 0.440151 1 O dxx 8 0.416637 1 O dyy 1 -0.272338 1 O s - + Vector 9 Occ=0.000000D+00 E= 2.596697D-02 Symmetry=b2 - MO Center= -3.8D-12, 3.2D-14, -1.7D+00, r^2= 3.4D+01 + MO Center= 6.3D-12, 2.0D-14, -1.7D+00, r^2= 3.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.934910 1 O py 9 -0.622006 1 O dyz - + Vector 10 Occ=0.000000D+00 E= 3.473266D-02 Symmetry=a1 - MO Center= -9.1D-15, -3.6D-15, 3.3D-01, r^2= 4.9D+01 + MO Center= -2.5D-14, 2.3D-14, 3.3D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.881378 1 O dxx 8 -0.754254 1 O dyy 10 -0.377983 1 O dzz - + Vector 11 Occ=0.000000D+00 E= 3.499994D-02 Symmetry=a2 - MO Center= -1.4D-14, -1.1D-13, 1.2D-01, r^2= 4.9D+01 + MO Center= 8.5D-14, -5.4D-14, 1.2D-01, r^2= 4.9D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.732041 1 O dxy - + Vector 12 Occ=0.000000D+00 E= 3.579433D-02 Symmetry=b1 - MO Center= -1.7D-15, 1.4D-12, 1.8D+00, r^2= 4.5D+01 + MO Center= -1.4D-14, 6.5D-13, 1.8D+00, r^2= 4.5D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 1.634095 1 O dxz 2 0.332071 1 O px - + Vector 13 Occ=0.000000D+00 E= 3.660212D-02 Symmetry=a1 - MO Center= -8.9D-15, -5.4D-14, 2.0D+00, r^2= 4.4D+01 + MO Center= -6.2D-15, -2.7D-14, 2.0D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.971840 1 O dzz 8 -0.632984 1 O dyy 4 0.318880 1 O pz 1 -0.164314 1 O s - + Vector 14 Occ=0.000000D+00 E= 3.674505D-02 Symmetry=b2 - MO Center= 3.8D-12, -2.8D-14, 1.9D+00, r^2= 4.4D+01 + MO Center= -6.4D-12, 2.6D-14, 1.9D+00, r^2= 4.4D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.616499 1 O dyz 3 0.359806 1 O py - + Vector 15 Occ=0.000000D+00 E= 5.356677D-02 Symmetry=a1 - MO Center= 2.4D-16, -9.0D-15, 7.6D-03, r^2= 2.8D+01 + MO Center= 9.2D-15, -2.4D-15, 7.6D-03, r^2= 2.8D+01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 1 1.616178 1 O s 5 -0.684893 1 O dxx 8 -0.579786 1 O dyy 10 -0.561283 1 O dzz 16 -0.268455 1 O s 4 0.237562 1 O pz - + Vector 16 Occ=0.000000D+00 E= 2.666752D-01 Symmetry=a1 - MO Center= 1.1D-16, -4.8D-16, -4.9D-01, r^2= 7.0D+00 + MO Center= 4.4D-16, -3.1D-16, -4.9D-01, r^2= 7.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 16 1.450948 1 O s 27 -1.194544 2 H s @@ -816,23 +887,23 @@ task scf 19 -0.559992 1 O pz 8 -0.310408 1 O dyy 10 -0.276742 1 O dzz 5 -0.255436 1 O dxx 15 -0.239902 1 O pz - + Vector 17 Occ=0.000000D+00 E= 3.115505D-01 Symmetry=b1 - MO Center= -1.6D-15, 6.4D-15, -6.4D-01, r^2= 3.5D+00 + MO Center= 6.7D-16, 3.1D-15, -6.4D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 27 1.413063 2 H s 29 -1.413063 3 H s 17 0.839922 1 O px 13 0.331150 1 O px 2 0.161121 1 O px - + Vector 18 Occ=0.000000D+00 E= 1.026884D+00 Symmetry=b1 - MO Center= 2.8D-16, -7.8D-16, -4.4D-02, r^2= 1.6D+00 + MO Center= 4.2D-17, -3.4D-16, -4.4D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 28 0.838453 3 H s 26 -0.838453 2 H s - 17 -0.663162 1 O px 27 0.478246 2 H s - 29 -0.478246 3 H s 22 -0.345958 1 O dxz - + 26 0.838453 2 H s 28 -0.838453 3 H s + 17 0.663162 1 O px 29 0.478246 3 H s + 27 -0.478246 2 H s 22 0.345958 1 O dxz + center of mass -------------- @@ -843,7 +914,7 @@ task scf 2.193637940261 0.000000000000 0.000000000000 0.000000000000 6.315440625261 0.000000000000 0.000000000000 0.000000000000 4.121802685000 - + Mulliken analysis of the total density -------------------------------------- @@ -852,36 +923,30 @@ task scf 1 O 8 8.88 0.01 0.01 0.00 2.00 0.90 2.90 0.93 2.06 0.08 2 H 1 0.56 0.46 0.10 3 H 1 0.56 0.46 0.10 - + Multipole analysis of the density wrt the origin ------------------------------------------------ - + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 -0.881112 0.000000 0.000000 - + 2 2 0 0 -3.114319 0.000000 4.089800 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -5.470148 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.519583 0.000000 1.960718 - - - Parallel integral file used 1 records with 0 large values - Task times cpu: 2.7s wall: 2.8s - - - NWChem Input Module - ------------------- - - + Parallel integral file used 4 records with 0 large values + + + Task times cpu: 0.1s wall: 0.2s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -892,11 +957,11 @@ task scf ------------------------------ create destroy get put acc scatter gather read&inc -calls: 584 584 6812 3482 3538 0 0 0 -bytes total: 4.00e+06 1.60e+06 1.85e+06 0.00e+00 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 87464 bytes - +calls: 636 636 3253 1429 2454 0 0 157 +number of processes/call 1.16e+00 1.20e+00 1.08e+00 0.00e+00 0.00e+00 +bytes total: 2.96e+06 1.11e+06 5.07e+05 0.00e+00 0.00e+00 1.26e+03 +bytes remote: 2.90e+05 1.62e+05 8.25e+04 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 62816 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -905,58 +970,47 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 33 14 + maximum number of blocks 18 14 current total bytes 0 0 - maximum total bytes 1672068 14487788 - maximum total K-bytes 1673 14488 - maximum total M-bytes 2 15 + maximum total bytes 1060760 22509592 + maximum total K-bytes 1061 22510 + maximum total M-bytes 2 23 + + + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.0.1" (2001), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - R. J. Harrison, J. A. Nichols, T. P. Straatsma, M. Dupuis, E. J. Bylaska, - G. I. Fann, T. L. Windus, E. Apra, J. Anchell, D. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, B. de Jong, M. Deegan, K. Dyall, D. Elwood, - H. Fruchtl, E. Glendenning, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, - R. Kendall, R. Kobayashi, R, Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - J. Nieplocha, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, - J. van Lenthe, K. Wolinski, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.0.1" (2001), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - REFERENCES - ---------- - - Where appropriate, please cite the following reference(s) - when publishing results obtained with NWChem: - - - 1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison, - R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, - H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha, - "Parallel Computational Chemistry Made Easier: The Development of NWChem," - Int. J. Quantum Chem. Symposium 29, 475-483 (1995). - - - - Total times cpu: 5.6s wall: 8.5s + Total times cpu: 0.2s wall: 0.3s diff --git a/QA/tests/t3esigfpe/t3esigfpe.nw b/QA/tests/t3esigfpe/t3esigfpe.nw index 4a32646213..ff53cf2e9d 100644 --- a/QA/tests/t3esigfpe/t3esigfpe.nw +++ b/QA/tests/t3esigfpe/t3esigfpe.nw @@ -1,3 +1,4 @@ +echo # This example produces a SIGFPE inside texas (abcd_1) # during the computation of the integral file # due to aaa() appearing to be NaN. If SIGFPE is turned diff --git a/QA/tests/tagcheck/tagcheck.out b/QA/tests/tagcheck/tagcheck.out index 1e9f4211d9..a04c4f9858 100644 --- a/QA/tests/tagcheck/tagcheck.out +++ b/QA/tests/tagcheck/tagcheck.out @@ -47,7 +47,7 @@ task scf gradient - Northwest Computational Chemistry Package (NWChem) 4.0 + Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ @@ -55,78 +55,43 @@ task scf gradient Pacific Northwest National Laboratory Richland, WA 99352 - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997, 1998, 1999, 2000, 2001 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- - hostname = snickers - program = /msrc/home/sohirata/nwchem/bin/LINUX/nwchem - date = Wed Jan 16 16:02:33 2002 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:21:44 2010 - compiled = Wed Jan 16 14:22:46 PST 2002 - source = /msrc/home/sohirata/nwchem + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev nwchem branch = Development input = tagcheck.nw prefix = tagbug. - data base = ./tagbug.db + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/tagbug.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -134,19 +99,19 @@ task scf gradient Memory information ------------------ - heap = 786426 doubles = 6.0 Mbytes - stack = 3932147 doubles = 30.0 Mbytes - global = 4718596 doubles = 36.0 Mbytes (within heap+stack) - total = 4718573 doubles = 36.0 Mbytes - verify = yes - hardfail = no + heap = 393217 doubles = 3.0 Mbytes + stack = 3932161 doubles = 30.0 Mbytes + global = 393216 doubles = 3.0 Mbytes (distinct from heap & stack) + total = 4718594 doubles = 36.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - 0 permanent = . - 0 scratch = . + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir @@ -155,20 +120,19 @@ task scf gradient ------------------- - tag matching check with ECPs - ---------------------------- - + tag matching check with ECPs + ---------------------------- library name resolved from: .nwchemrc - library file name is: + library file name is: **** WARNING Zero Coefficient **** on atom " Ca" angular momentum value: 0 standard basis set name: "lanl2dz ecp" input line that generated warning: - 61196: 0.14470000000 0. 1.0251221000 + 314: 0.1447000 0.0000000 1.0251221 library name resolved from: .nwchemrc - library file name is: + library file name is: Scaling coordinates for geometry "geometry" by 1.889725989 @@ -220,6 +184,17 @@ task scf gradient 1 3 5 + + XYZ format geometry + ------------------- + 5 + geometry + h 0.00000000 0.00000000 2.77715371 + h 0.00000000 0.00000000 -2.77715371 + F 0.00000000 0.00000000 1.81331659 + F 0.00000000 0.00000000 -1.81331659 + cA 0.00000000 0.00000000 0.00000000 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -265,7 +240,7 @@ task scf gradient charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./tagbug.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/tagbug.movecs use symmetry = T symmetry adapt = T @@ -292,22 +267,22 @@ task scf gradient b3u 5 - Forming initial guess at 1.7s + Forming initial guess at 0.1s Superposition of Atomic Density Guess ------------------------------------- - Sum of atomic energies: -226.93867894 + Sum of atomic energies: -229.82090707 Non-variational initial energy ------------------------------ - Total energy = -219.297313 - 1-e energy = -451.237088 - 2-e energy = 151.727846 - HOMO = -0.849050 - LUMO = -0.639863 + Total energy = -225.641045 + 1-e energy = -459.761177 + 2-e energy = 153.908203 + HOMO = -0.758158 + LUMO = -0.529545 Symmetry analysis of molecular orbitals - initial @@ -318,7 +293,7 @@ task scf gradient Symmetry fudging - !! scf_movecs_sym_adapt: 14 vectors were symmetry contaminated + !! scf_movecs_sym_adapt: 12 vectors were symmetry contaminated Numbering of irreducible representations: @@ -327,14 +302,14 @@ task scf gradient Orbital symmetries: - 1 b1u 2 ag 3 ag 4 b1u 5 b3u - 6 b2u 7 ag 8 b1u 9 ag 10 b1u - 11 b3u 12 b2u 13 b2g 14 b3g 15 ag - 16 b2u 17 b3u 18 b1u 19 b1u 20 b2u - 21 b3u 22 ag 23 b1u 24 ag 25 b3g + 1 ag 2 b1u 3 ag 4 b1u 5 b2u + 6 b3u 7 ag 8 b1u 9 ag 10 b1u + 11 b2g 12 b3g 13 b3u 14 b2u 15 ag + 16 b2u 17 b3u 18 b1u 19 b1u 20 b3u + 21 b2u 22 ag 23 b1u 24 ag 25 b2g - Starting SCF solution at 2.0s + Starting SCF solution at 0.1s @@ -342,39 +317,42 @@ task scf gradient Quadratically convergent ROHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- - #quartets = 7.437E+03 #integrals = 2.242E+04 #direct = 0.0% #cached =100.0% + #quartets = 7.437D+03 #integrals = 2.241D+04 #direct = 0.0% #cached =100.0% - Integral file = ./tagbug.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/tagbug.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 16698 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -235.3352810031 3.27E+00 1.88E+00 1.4 - 2 -235.9721122499 9.51E-01 5.38E-01 1.5 - 3 -236.0138379642 3.44E-01 1.91E-01 1.5 - 4 -236.0201575240 8.31E-02 3.40E-02 1.5 - 5 -236.0206263740 5.35E-03 1.73E-03 1.6 - 6 -236.0206290565 5.47E-06 3.60E-06 1.6 + 1 -235.5626055863 2.68D+00 1.43D+00 0.1 + 2 -235.9807161028 8.59D-01 3.21D-01 0.1 + 3 -236.0157055354 3.30D-01 2.19D-01 0.1 + 4 -236.0203022311 6.74D-02 3.38D-02 0.1 + 5 -236.0206282828 2.86D-03 1.38D-03 0.1 + 6 -236.0206290569 2.59D-06 1.21D-06 0.2 Final RHF results ------------------ - Total SCF energy = -236.020629056511 - One-electron energy = -498.606757533754 - Two-electron energy = 182.374199195139 + Total SCF energy = -236.020629056898 + One-electron energy = -498.606757108755 + Two-electron energy = 182.374198769755 Nuclear repulsion energy = 80.211929282103 - Time for solution = 0.5s + Time for solution = 0.1s @@ -391,8 +369,8 @@ task scf gradient 1 b1u 2 ag 3 ag 4 b1u 5 ag 6 b1u 7 b3u 8 b2u 9 ag 10 b1u 11 b2g 12 b3g 13 b3u 14 b2u 15 ag - 16 b1u 17 b2u 18 b3u 19 b2u 20 b3u - 21 b1u 22 ag 23 b1u 24 b3g 25 b2g + 16 b1u 17 b3u 18 b2u 19 b2u 20 b3u + 21 b1u 22 ag 23 b1u 24 b2g 25 b3g Final eigenvalues ----------------- @@ -430,8 +408,8 @@ task scf gradient moments of inertia (a.u.) ------------------ - 501.676661422714 0.000000000000 0.000000000000 - 0.000000000000 501.676661422714 0.000000000000 + 501.676661422715 0.000000000000 0.000000000000 + 0.000000000000 501.676661422715 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -456,15 +434,15 @@ task scf gradient 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 - 2 2 0 0 -29.330387 0.000000 0.000000 + 2 2 0 0 -29.330397 0.000000 0.000000 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -29.330387 0.000000 0.000000 + 2 0 2 0 -29.330397 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.308269 0.000000 266.441652 + 2 0 0 2 -8.308235 0.000000 266.441652 - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values NWChem Gradients Module ----------------------- @@ -477,9 +455,6 @@ task scf gradient Using symmetry - Read molecular orbitals from ./tagbug.movecs - - RHF ENERGY GRADIENTS @@ -494,12 +469,12 @@ task scf gradient ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.18 | 1.54 | + | CPU | 0.03 | 0.12 | ---------------------------------------- - | WALL | 0.17 | 1.54 | + | WALL | 0.04 | 0.12 | ---------------------------------------- - Task times cpu: 2.7s wall: 2.8s + Task times cpu: 0.3s wall: 0.4s NWChem Input Module @@ -518,17 +493,18 @@ task scf gradient unset: scf:gradient unset: scf:noprint unset: scf:energy + unset: scf:alpha irreps library name resolved from: .nwchemrc - library file name is: + library file name is: **** WARNING Zero Coefficient **** on atom " Ca" angular momentum value: 0 standard basis set name: "lanl2dz ecp" input line that generated warning: - 61196: 0.14470000000 0. 1.0251221000 + 314: 0.1447000 0.0000000 1.0251221 library name resolved from: .nwchemrc - library file name is: + library file name is: Scaling coordinates for geometry "geometry" by 1.889725989 @@ -580,6 +556,17 @@ task scf gradient 1 3 5 + + XYZ format geometry + ------------------- + 5 + geometry + h 0.00000000 0.00000000 2.77715371 + h 0.00000000 0.00000000 -2.77715371 + F 0.00000000 0.00000000 1.81331659 + F 0.00000000 0.00000000 -1.81331659 + cA 0.00000000 0.00000000 0.00000000 + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -625,7 +612,7 @@ task scf gradient charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./tagbug.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/tagbug.movecs use symmetry = T symmetry adapt = T @@ -652,22 +639,22 @@ task scf gradient b3u 5 - Forming initial guess at 5.1s + Forming initial guess at 0.5s Superposition of Atomic Density Guess ------------------------------------- - Sum of atomic energies: -226.93867894 + Sum of atomic energies: -229.82090707 Non-variational initial energy ------------------------------ - Total energy = -219.297313 - 1-e energy = -451.237088 - 2-e energy = 151.727846 - HOMO = -0.849050 - LUMO = -0.639863 + Total energy = -225.641045 + 1-e energy = -459.761177 + 2-e energy = 153.908203 + HOMO = -0.758158 + LUMO = -0.529545 Symmetry analysis of molecular orbitals - initial @@ -687,14 +674,14 @@ task scf gradient Orbital symmetries: - 1 b1u 2 ag 3 ag 4 b1u 5 b3u - 6 b2u 7 ag 8 b1u 9 ag 10 b1u - 11 b3u 12 b2u 13 b2g 14 b3g 15 ag - 16 b2u 17 b3u 18 b1u 19 b1u 20 b2u - 21 b3u 22 ag 23 b1u 24 ag 25 b3g + 1 ag 2 b1u 3 ag 4 b1u 5 b2u + 6 b3u 7 ag 8 b1u 9 ag 10 b1u + 11 b2g 12 b3g 13 b3u 14 b2u 15 ag + 16 b2u 17 b3u 18 b1u 19 b1u 20 b3u + 21 b2u 22 ag 23 b1u 24 ag 25 b2g - Starting SCF solution at 5.4s + Starting SCF solution at 0.5s @@ -702,39 +689,42 @@ task scf gradient Quadratically convergent ROHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- - #quartets = 7.437E+03 #integrals = 2.242E+04 #direct = 0.0% #cached =100.0% + #quartets = 7.437D+03 #integrals = 2.241D+04 #direct = 0.0% #cached =100.0% - Integral file = ./tagbug.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/tagbug.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 2 Max. records in file = 16698 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -235.3352810031 3.27E+00 1.88E+00 4.8 - 2 -235.9721122499 9.51E-01 5.38E-01 4.8 - 3 -236.0138379642 3.44E-01 1.91E-01 4.9 - 4 -236.0201575240 8.31E-02 3.40E-02 4.9 - 5 -236.0206263740 5.35E-03 1.73E-03 4.9 - 6 -236.0206290565 5.47E-06 3.60E-06 5.0 + 1 -235.5626055863 2.68D+00 1.43D+00 0.4 + 2 -235.9807161028 8.59D-01 3.21D-01 0.4 + 3 -236.0157055354 3.30D-01 2.19D-01 0.5 + 4 -236.0203022311 6.74D-02 3.38D-02 0.5 + 5 -236.0206282828 2.86D-03 1.38D-03 0.5 + 6 -236.0206290569 2.59D-06 1.21D-06 0.5 Final RHF results ------------------ - Total SCF energy = -236.020629056511 - One-electron energy = -498.606757533754 - Two-electron energy = 182.374199195139 + Total SCF energy = -236.020629056898 + One-electron energy = -498.606757108755 + Two-electron energy = 182.374198769755 Nuclear repulsion energy = 80.211929282103 - Time for solution = 0.5s + Time for solution = 0.1s @@ -749,10 +739,10 @@ task scf gradient Orbital symmetries: 1 b1u 2 ag 3 ag 4 b1u 5 ag - 6 b1u 7 b3u 8 b2u 9 ag 10 b1u + 6 b1u 7 b2u 8 b3u 9 ag 10 b1u 11 b2g 12 b3g 13 b3u 14 b2u 15 ag - 16 b1u 17 b2u 18 b3u 19 b2u 20 b3u - 21 b1u 22 ag 23 b1u 24 b3g 25 b2g + 16 b1u 17 b3u 18 b2u 19 b3u 20 b2u + 21 b1u 22 ag 23 b1u 24 b2g 25 b3g Final eigenvalues ----------------- @@ -790,8 +780,8 @@ task scf gradient moments of inertia (a.u.) ------------------ - 501.676661422714 0.000000000000 0.000000000000 - 0.000000000000 501.676661422714 0.000000000000 + 501.676661422715 0.000000000000 0.000000000000 + 0.000000000000 501.676661422715 0.000000000000 0.000000000000 0.000000000000 0.000000000000 Mulliken analysis of the total density @@ -816,15 +806,15 @@ task scf gradient 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.000000 0.000000 0.000000 - 2 2 0 0 -29.330387 0.000000 0.000000 + 2 2 0 0 -29.330397 0.000000 0.000000 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 - 2 0 2 0 -29.330387 0.000000 0.000000 + 2 0 2 0 -29.330397 0.000000 0.000000 2 0 1 1 0.000000 0.000000 0.000000 - 2 0 0 2 -8.308269 0.000000 266.441652 + 2 0 0 2 -8.308235 0.000000 266.441652 - Parallel integral file used 1 records with 0 large values + Parallel integral file used 4 records with 0 large values NWChem Gradients Module ----------------------- @@ -837,9 +827,6 @@ task scf gradient Using symmetry - Read molecular orbitals from ./tagbug.movecs - - RHF ENERGY GRADIENTS @@ -854,18 +841,12 @@ task scf gradient ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.17 | 1.55 | + | CPU | 0.03 | 0.12 | ---------------------------------------- - | WALL | 0.17 | 1.54 | + | WALL | 0.04 | 0.12 | ---------------------------------------- - Task times cpu: 2.7s wall: 2.7s - - - NWChem Input Module - ------------------- - - + Task times cpu: 0.3s wall: 0.4s Summary of allocated global arrays ----------------------------------- No active global arrays @@ -876,11 +857,11 @@ task scf gradient ------------------------------ create destroy get put acc scatter gather read&inc -calls: 746 746 3.30e+04 7292 1.08e+04 2 0 0 -bytes total: 1.07e+07 3.71e+06 5.20e+06 2.40e+02 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 122688 bytes - +calls: 784 784 1.05e+04 2241 6116 0 0 492 +number of processes/call 1.09e+00 1.20e+00 1.05e+00 0.00e+00 0.00e+00 +bytes total: 6.26e+06 2.00e+06 1.30e+06 0.00e+00 0.00e+00 3.94e+03 +bytes remote: 1.91e+06 5.14e+05 1.01e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 61784 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -889,58 +870,47 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 49 29 + maximum number of blocks 35 29 current total bytes 0 0 - maximum total bytes 1196932 23290204 - maximum total K-bytes 1197 23291 - maximum total M-bytes 2 24 + maximum total bytes 1074288 22509664 + maximum total K-bytes 1075 22510 + maximum total M-bytes 2 23 + + + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 4.0.1" (2001), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - R. J. Harrison, J. A. Nichols, T. P. Straatsma, M. Dupuis, E. J. Bylaska, - G. I. Fann, T. L. Windus, E. Apra, J. Anchell, D. Bernholdt, P. Borowski, - T. Clark, D. Clerc, H. Dachsel, B. de Jong, M. Deegan, K. Dyall, D. Elwood, - H. Fruchtl, E. Glendenning, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, - R. Kendall, R. Kobayashi, R, Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, - J. Nieplocha, S. Niu, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, - J. van Lenthe, K. Wolinski, A. Wong, and Z. Zhang, - "NWChem, A Computational Chemistry Package for Parallel Computers, - Version 4.0.1" (2001), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - REFERENCES - ---------- - - Where appropriate, please cite the following reference(s) - when publishing results obtained with NWChem: - - - 1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison, - R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, - H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha, - "Parallel Computational Chemistry Made Easier: The Development of NWChem," - Int. J. Quantum Chem. Symposium 29, 475-483 (1995). - - - - Total times cpu: 6.8s wall: 7.8s + Total times cpu: 0.7s wall: 0.8s diff --git a/QA/tests/tce_ccsd_densmat/densmat_ccsd.nw b/QA/tests/tce_ccsd_densmat/densmat_ccsd.nw index 9aaeb51f4d..c243732b9e 100644 --- a/QA/tests/tce_ccsd_densmat/densmat_ccsd.nw +++ b/QA/tests/tce_ccsd_densmat/densmat_ccsd.nw @@ -1,3 +1,4 @@ +echo start n2 permanent_dir /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_ccsd_densmat/perm diff --git a/QA/tests/tce_ccsd_dplot/dplot_ccsd.nw b/QA/tests/tce_ccsd_dplot/dplot_ccsd.nw index dbcff4e2e8..1c08466583 100644 --- a/QA/tests/tce_ccsd_dplot/dplot_ccsd.nw +++ b/QA/tests/tce_ccsd_dplot/dplot_ccsd.nw @@ -1,3 +1,4 @@ +echo start n2 permanent_dir /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_ccsd_dplot/perm diff --git a/QA/tests/tce_dplot/dplot_ccsd.nw b/QA/tests/tce_dplot/dplot_ccsd.nw index 986a40db87..0f9c2f460c 100644 --- a/QA/tests/tce_dplot/dplot_ccsd.nw +++ b/QA/tests/tce_dplot/dplot_ccsd.nw @@ -1,3 +1,4 @@ +echo start n2 permanent_dir /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/perm diff --git a/QA/tests/tce_dplot/dplot_eomccsd.nw b/QA/tests/tce_dplot/dplot_eomccsd.nw index 1a7533e98a..672e0f38c9 100644 --- a/QA/tests/tce_dplot/dplot_eomccsd.nw +++ b/QA/tests/tce_dplot/dplot_eomccsd.nw @@ -1,3 +1,4 @@ +echo start n2 permanent_dir /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_dplot/perm diff --git a/QA/tests/tce_eomccsd_dplot/dplot_eomccsd.nw b/QA/tests/tce_eomccsd_dplot/dplot_eomccsd.nw index 415e60df86..1ac82f0aea 100644 --- a/QA/tests/tce_eomccsd_dplot/dplot_eomccsd.nw +++ b/QA/tests/tce_eomccsd_dplot/dplot_eomccsd.nw @@ -1,3 +1,4 @@ +echo start n2 permanent_dir /home/d3p975/codes/nwchem-svn/nwchem/QA/tests/tce_eomccsd_dplot/perm diff --git a/QA/tests/testtab/testtab.out b/QA/tests/testtab/testtab.out index 9b5a66be01..b17412a47a 100644 --- a/QA/tests/testtab/testtab.out +++ b/QA/tests/testtab/testtab.out @@ -1,130 +1,131 @@ argument 1 = testtab.nw + + + +============================== echo of input deck ============================== +echo +start tabby +geometry +symmetry c2v + o 0.00000000 0.00000000 0.08635745 + h 0.00000000 0.78051767 0.65682127 +end +basis +o library 3-21g +h library 3-21g +end + +task scf gradient +================================================================================ + + - - - Northwest Computational Chemistry Package (NWChem) 3.2.1 - -------------------------------------------------------- - - + + + Northwest Computational Chemistry Package (NWChem) 6.0 + ------------------------------------------------------ + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - - - - - COPYRIGHT (C) 1994, 1995, 1996, 1997 - Pacific Northwest National Laboratory, - Battelle Memorial Institute. - - >>> All Rights Reserved <<< - - - DISCLAIMER - ---------- - This material was prepared as an account of work sponsored - by an agency of the United States Government. Neither the - United States Government nor the United States Department - of Energy, nor Battelle, nor any of their employees, MAKES - ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL - LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, - OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, - SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE - WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. - - - LIMITED USE - ----------- - - This software (including any documentation) is being made - available to you for your internal use only, solely for use - in performance of work directly for the U.S. Federal - Government or work under contracts with the U.S. Department - of Energy or other U.S. Federal Government agencies. This - software is a version which has not yet been evaluated and - cleared for commercialization. Adherence to this notice - may be necessary for the author, Battelle Memorial - Institute, to successfully assert copyright in and - commercialize this software. This software is not intended - for duplication or distribution to third parties without - the permission of the Manager of Software Products at - Pacific Northwest National Laboratory, Richland, - Washington, 99352. + Copyright (c) 1994-2010 + Pacific Northwest National Laboratory + Battelle Memorial Institute + NWChem is an open-source computational chemistry package + distributed under the terms of the + Educational Community License (ECL) 2.0 + A copy of the license is included with this distribution + in the LICENSE.TXT file ACKNOWLEDGMENT -------------- - This software and its documentation were produced with - Government support under Contract Number DE-AC06-76RLO-1830 - awarded by the United States Department of Energy. The - Government retains a paid-up non-exclusive, irrevocable - worldwide license to reproduce, prepare derivative works, - perform publicly and display publicly by or for the - Government, including the right to distribute to other - Government contractors. + This software and its documentation were developed at the + EMSL at Pacific Northwest National Laboratory, a multiprogram + national laboratory, operated for the U.S. Department of Energy + by Battelle under Contract Number DE-AC05-76RL01830. Support + for this work was provided by the Department of Energy Office + of Biological and Environmental Research, Office of Basic + Energy Sciences, and the Office of Advanced Scientific Computing. - Job information - --------------- + Job information + --------------- - hostname = cagle - program = nwchem - date = Thu Jul 16 17:22:40 1998 + hostname = arcen + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:21:46 2010 - compiled = Thu Jul 16 09:28:00 PDT 1998 - source = /files/home/users/d3e129/nwchem - input = testtab.nw - prefix = tabby. - data base = ./tabby.db - status = startup - nproc = 1 - time left = -1s + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev + nwchem branch = Development + input = testtab.nw + prefix = tabby. + data base = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/tabby.db + status = startup + nproc = 4 + time left = -1s - Memory information - ------------------ - heap = 2949121 doubles = 23.6 Mbytes - stack = 2949121 doubles = 23.6 Mbytes - global = 5898240 doubles = 47.2 Mbytes (distinct from heap & stack) - total = 11796482 doubles = 94.4 Mbytes - verify = yes - hardfail = no + Memory information + ------------------ + + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes + verify = yes + hardfail = no Directory information --------------------- - - 0 permanent = . - 0 scratch = . - + + 0 permanent = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir + + + + + NWChem Input Module + ------------------- + + Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) - - + Turning off AUTOSYM since + SYMMETRY directive was detected! + + + ------ + auto-z + ------ + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 o 8.0000 0.00000000 0.00000000 -0.11409276 2 h 1.0000 0.00000000 0.78051767 0.45637106 3 h 1.0000 0.00000000 -0.78051767 0.45637106 - + Atomic Mass ----------- - + o 15.994910 h 1.007825 - + Effective nuclear repulsion energy (a.u.) 9.0968856740 @@ -133,21 +134,68 @@ X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 - + Symmetry information -------------------- - + Group name C2v Group number 16 Group order 4 No. of unique centers 2 - + Symmetry unique atoms - + 1 2 - + + + + Z-matrix (autoz) + -------- + + Units are Angstrom for bonds and degrees for angles + + Type Name I J K L M Value + ----------- -------- ----- ----- ----- ----- ----- ---------- + 1 Stretch 1 2 0.96677 + 2 Stretch 1 3 0.96677 + 3 Bend 2 1 3 107.67544 + + + XYZ format geometry + ------------------- + 3 + geometry + o 0.00000000 0.00000000 -0.11409276 + h 0.00000000 0.78051767 0.45637106 + h 0.00000000 -0.78051767 0.45637106 + + ============================================================================== + internuclear distances + ------------------------------------------------------------------------------ + center one | center two | atomic units | angstroms + ------------------------------------------------------------------------------ + 2 h | 1 o | 1.82692 | 0.96677 + 3 h | 1 o | 1.82692 | 0.96677 + ------------------------------------------------------------------------------ + number of included internuclear distances: 2 + ============================================================================== + + + + ============================================================================== + internuclear angles + ------------------------------------------------------------------------------ + center 1 | center 2 | center 3 | degrees + ------------------------------------------------------------------------------ + 2 h | 1 o | 3 h | 107.68 + ------------------------------------------------------------------------------ + number of included internuclear angles: 1 + ============================================================================== + + + library name resolved from: .nwchemrc - library file name is: + library file name is: Basis "ao basis" -> "" (cartesian) ----- @@ -155,29 +203,29 @@ ---------- Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 322.037000 0.059239 - 1 S 48.430800 0.351500 - 1 S 10.420600 0.707658 - - 2 S 7.402940 -0.404453 - 2 S 1.576200 1.221560 - - 3 P 7.402940 0.244586 - 3 P 1.576200 0.853955 - - 4 S 0.373684 1.000000 - - 5 P 0.373684 1.000000 - + 1 S 3.22037000E+02 0.059239 + 1 S 4.84308000E+01 0.351500 + 1 S 1.04206000E+01 0.707658 + + 2 S 7.40294000E+00 -0.404453 + 2 S 1.57620000E+00 1.221560 + + 3 P 7.40294000E+00 0.244586 + 3 P 1.57620000E+00 0.853955 + + 4 S 3.73684000E-01 1.000000 + + 5 P 3.73684000E-01 1.000000 + h (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 5.447178 0.156285 - 1 S 0.824547 0.904691 - - 2 S 0.183192 1.000000 - + 1 S 5.44717800E+00 0.156285 + 1 S 8.24547000E-01 0.904691 + + 2 S 1.83192000E-01 1.000000 + Summary of "ao basis" -> "" (cartesian) @@ -190,8 +238,8 @@ NWChem SCF Module ----------------- - - + + ao basis = "ao basis" functions = 13 @@ -201,7 +249,7 @@ charge = 0.00 wavefunction = RHF input vectors = atomic - output vectors = ./tabby.movecs + output vectors = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/tabby.movecs use symmetry = T symmetry adapt = T @@ -216,46 +264,46 @@ Symmetry analysis of basis -------------------------- - + a1 7 a2 0 b1 2 b2 4 - - Forming initial guess at 0.7s - + Forming initial guess at 0.0s + + Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -75.36108718 - + Non-variational initial energy ------------------------------ - Total energy = -75.514429 + Total energy = -75.514434 1-e energy = -121.303908 - 2-e energy = 36.692593 + 2-e energy = 36.692588 HOMO = -0.434735 - LUMO = 0.159604 - - + LUMO = 0.159603 + + Symmetry analysis of molecular orbitals - initial ------------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b2 4 a1 5 b1 6 a1 7 b2 8 b2 9 a1 10 b1 11 a1 12 b2 13 a1 - - Starting SCF solution at 0.9s + + Starting SCF solution at 0.1s @@ -263,7 +311,7 @@ Quadratically convergent ROHF Convergence threshold : 1.000E-04 - Maximum no. of iterations : 20 + Maximum no. of iterations : 30 Final Fock-matrix accuracy: 1.000E-07 ---------------------------------------------- @@ -271,46 +319,49 @@ #quartets = 6.670D+02 #integrals = 1.513D+03 #direct = 0.0% #cached =100.0% - Integral file = ./tabby.aoints.0 - Record size in doubles = 32769 No. of integs per rec = 21844 - Max. records in memory = 2 Max. records in file = 3918 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/tabby.aoints.0 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 2 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 +File balance: exchanges= 0 moved= 0 time= 0.0 + + iter energy gnorm gmax time ----- ------------------- --------- --------- -------- - 1 -75.5507674385 7.98D-01 3.78D-01 1.1 - 2 -75.5831483267 2.14D-01 1.23D-01 1.1 - 3 -75.5858875694 3.00D-02 2.03D-02 1.1 - 4 -75.5859597221 1.02D-04 4.47D-05 1.2 - 5 -75.5859597227 3.90D-06 2.80D-06 1.3 + 1 -75.5507716122 7.98D-01 3.78D-01 0.0 + 2 -75.5831487452 2.14D-01 1.23D-01 0.0 + 3 -75.5858875632 3.00D-02 2.03D-02 0.1 + 4 -75.5859597222 1.02D-04 4.47D-05 0.1 + 5 -75.5859597227 3.90D-06 2.80D-06 0.1 Final RHF results ------------------ - Total SCF energy = -75.585959722688 - One-electron energy = -122.484284439262 - Two-electron energy = 37.801439042577 + Total SCF energy = -75.585959722742 + One-electron energy = -122.484284439185 + Two-electron energy = 37.801439042447 Nuclear repulsion energy = 9.096885673997 - Time for solution = 0.3s + Time for solution = 0.0s + - Symmetry analysis of molecular orbitals - final ----------------------------------------------- - + Numbering of irreducible representations: - + 1 a1 2 a2 3 b1 4 b2 - + Orbital symmetries: - + 1 a1 2 a1 3 b2 4 a1 5 b1 6 a1 7 b2 8 b2 9 a1 10 b1 11 a1 12 b2 13 a1 - + Final eigenvalues ----------------- @@ -328,101 +379,111 @@ 11 1.8634 12 2.0248 13 3.1033 - + ROHF Final Molecular Orbital Analysis ------------------------------------- - + Vector 2 Occ=2.000000D+00 E=-1.320926D+00 Symmetry=a1 - MO Center= 0.0D+00, -5.5D-16, 7.0D-02, r^2= 5.1D-01 + MO Center= 2.6D-17, -1.7D-16, 7.0D-02, r^2= 5.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.709734 1 O s 1 -0.229782 1 O s 2 0.218021 1 O s - + Vector 3 Occ=2.000000D+00 E=-6.854720D-01 Symmetry=b2 - MO Center= 0.0D+00, 0.0D+00, 1.1D-01, r^2= 8.2D-01 + MO Center= -6.0D-31, 4.9D-16, 1.1D-01, r^2= 8.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.395875 1 O py 8 0.369711 1 O py 10 0.232257 2 H s 12 -0.232257 3 H s - 11 0.182123 2 H s 13 -0.182123 3 H s - + 13 -0.182123 3 H s 11 0.182123 2 H s + Vector 4 Occ=2.000000D+00 E=-5.298298D-01 Symmetry=a1 - MO Center= 0.0D+00, 8.7D-18, -2.0D-01, r^2= 6.5D-01 + MO Center= 1.0D-18, -9.9D-16, -2.0D-01, r^2= 6.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 0.514877 1 O pz 5 0.444492 1 O pz 6 -0.393886 1 O s - + Vector 5 Occ=2.000000D+00 E=-4.772321D-01 Symmetry=b1 - MO Center= 0.0D+00, 0.0D+00, -1.1D-01, r^2= 5.4D-01 + MO Center= -6.1D-17, 5.2D-32, -1.1D-01, r^2= 5.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.632331 1 O px 3 0.521050 1 O px - + Vector 6 Occ=0.000000D+00 E= 2.610397D-01 Symmetry=a1 - MO Center= 0.0D+00, 2.2D-16, 5.5D-01, r^2= 2.1D+00 + MO Center= -2.0D-18, 1.0D-15, 5.5D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.041087 1 O s 11 -0.860322 2 H s 13 -0.860322 3 H s 9 0.458502 1 O pz 5 0.207800 1 O pz - + Vector 7 Occ=0.000000D+00 E= 3.602938D-01 Symmetry=b2 - MO Center= 0.0D+00, 0.0D+00, 5.0D-01, r^2= 2.3D+00 + MO Center= -8.6D-32, -4.4D-16, 5.0D-01, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 11 1.155618 2 H s 13 -1.155618 3 H s - 8 -0.777869 1 O py 4 -0.304030 1 O py - + 13 1.155618 3 H s 11 -1.155618 2 H s + 8 0.777869 1 O py 4 0.304030 1 O py + Vector 8 Occ=0.000000D+00 E= 1.206565D+00 Symmetry=b2 - MO Center= 0.0D+00, 6.9D-17, 2.6D-01, r^2= 1.5D+00 + MO Center= 3.9D-33, 2.9D-16, 2.6D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 0.967437 2 H s 12 -0.967437 3 H s 11 -0.681808 2 H s 13 0.681808 3 H s 8 -0.437183 1 O py 4 -0.199430 1 O py - + Vector 9 Occ=0.000000D+00 E= 1.276578D+00 Symmetry=a1 - MO Center= 0.0D+00, 5.4D-17, 4.8D-01, r^2= 1.1D+00 + MO Center= 2.0D-17, -3.0D-16, 4.8D-01, r^2= 1.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 10 0.975522 2 H s 12 0.975522 3 H s - 11 -0.499280 2 H s 13 -0.499280 3 H s + 12 0.975522 3 H s 10 0.975522 2 H s + 13 -0.499280 3 H s 11 -0.499280 2 H s 9 -0.285322 1 O pz 5 -0.253625 1 O pz - + Vector 10 Occ=0.000000D+00 E= 1.783966D+00 Symmetry=b1 - MO Center= 0.0D+00, 0.0D+00, -1.1D-01, r^2= 7.2D-01 + MO Center= 5.1D-17, -5.7D-33, -1.1D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.029395 1 O px 7 -0.965041 1 O px - + Vector 11 Occ=0.000000D+00 E= 1.863381D+00 Symmetry=a1 - MO Center= 0.0D+00, -8.7D-18, -2.7D-01, r^2= 7.2D-01 + MO Center= -3.5D-17, -5.6D-17, -2.7D-01, r^2= 7.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.132116 1 O pz 5 -1.015427 1 O pz 10 -0.237227 2 H s 12 -0.237227 3 H s 6 0.159814 1 O s - + Vector 12 Occ=0.000000D+00 E= 2.024797D+00 Symmetry=b2 - MO Center= 0.0D+00, -4.9D-17, -1.7D-01, r^2= 8.7D-01 + MO Center= -1.2D-32, 8.3D-17, -1.7D-01, r^2= 8.7D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 1.414256 1 O py 4 -1.066050 1 O py - 13 0.485585 3 H s 11 -0.485585 2 H s - 10 -0.164949 2 H s 12 0.164949 3 H s - + 11 -0.485585 2 H s 13 0.485585 3 H s + 12 0.164949 3 H s 10 -0.164949 2 H s + Vector 13 Occ=0.000000D+00 E= 3.103253D+00 Symmetry=a1 - MO Center= 0.0D+00, 0.0D+00, 6.0D-02, r^2= 7.4D-01 + MO Center= -3.8D-19, -6.9D-18, 6.0D-02, r^2= 7.4D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 1.968770 1 O s 2 -1.638375 1 O s 9 0.462512 1 O pz 11 -0.358603 2 H s 13 -0.358603 3 H s 12 -0.266304 3 H s 10 -0.266304 2 H s 5 -0.153806 1 O pz - - + + + center of mass + -------------- + x = 0.00000000 y = 0.00000000 z = -0.09495753 + + moments of inertia (a.u.) + ------------------ + 6.465376201894 0.000000000000 0.000000000000 + 0.000000000000 2.080288605160 0.000000000000 + 0.000000000000 0.000000000000 4.385087596735 + Mulliken analysis of the total density -------------------------------------- @@ -431,40 +492,37 @@ 1 O 8 8.73 1.99 0.42 2.11 1.48 2.74 2 H 1 0.63 0.43 0.20 3 H 1 0.63 0.43 0.20 - - Multipole analysis of the density - --------------------------------- - + + Multipole analysis of the density wrt the origin + ------------------------------------------------ + L x y z total open nuclear - - - - ----- ---- ------- 0 0 0 0 0.000000 0.000000 10.000000 - + 1 1 0 0 0.000000 0.000000 0.000000 1 0 1 0 0.000000 0.000000 0.000000 1 0 0 1 0.939311 0.000000 0.000000 - + 2 2 0 0 -5.084072 0.000000 0.000000 2 1 1 0 0.000000 0.000000 0.000000 2 1 0 1 0.000000 0.000000 0.000000 2 0 2 0 -2.953061 0.000000 4.351041 2 0 1 1 0.000000 0.000000 0.000000 2 0 0 2 -4.373284 0.000000 1.859404 - - Parallel integral file used 1 records with 0 large values + + Parallel integral file used 4 records with 0 large values NWChem Gradients Module ----------------------- - - + + wavefunction = RHF Using symmetry - Read molecular orbitals from ./tabby.movecs - - RHF ENERGY GRADIENTS @@ -473,32 +531,31 @@ 1 o 0.000000 0.000000 -0.215604 0.000000 0.000000 -0.000124 2 h 0.000000 1.474965 0.862416 0.000000 0.000080 0.000062 3 h 0.000000 -1.474965 0.862416 0.000000 -0.000080 0.000062 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 0.23 | + | CPU | 0.00 | 0.00 | ---------------------------------------- - | WALL | 0.01 | 0.23 | + | WALL | 0.00 | 0.00 | ---------------------------------------- - Task times cpu: 1.0s wall: 1.0s + Task times cpu: 0.1s wall: 0.1s + Summary of allocated global arrays +----------------------------------- + No active global arrays - Summary of allocated global arrays - ---------------------------------- - No active global arrays - GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc -calls: 257 257 3169 995 1374 1 0 0 -bytes total: 5.72e+05 2.19e+05 2.60e+05 4.00e+01 0.00e+00 0.00e+00 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 19848 bytes - +calls: 293 293 1434 561 803 0 0 94 +number of processes/call 1.22e+00 1.24e+00 1.11e+00 0.00e+00 0.00e+00 +bytes total: 4.30e+05 1.62e+05 6.51e+04 0.00e+00 0.00e+00 7.52e+02 +bytes remote: 4.41e+04 2.23e+04 1.54e+04 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 14968 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -509,55 +566,45 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 19 29 current total bytes 0 0 - maximum total bytes 532540 15383284 - maximum total K-bytes 533 15384 - maximum total M-bytes 1 16 + maximum total bytes 1056320 22509192 + maximum total K-bytes 1057 22510 + maximum total M-bytes 2 23 + + + NWChem Input Module + ------------------- - ACKNOWLEDGEMENT - --------------- - - Please use the following acknowledgement where appropriate - for results obtained with NWChem: - - High Performance Computational Chemistry Group, "NWChem, A - Computational Chemistry Package for Parallel Computers, - Version 3.1" (1997), Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. CITATION -------- + Please cite the following reference when publishing + results obtained with NWChem: - Please use the following citation when publishing results - obtained with NWChem: + M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, + T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, + E. Apra, T.L. Windus, W.A. de Jong + "NWChem: a comprehensive and scalable open-source + solution for large scale molecular simulations" + Comput. Phys. Commun. 181, 1477 (2010) + doi:10.1016/j.cpc.2010.04.018 - Anchell, J.; Apra, E.; Bernholdt, D.; Borowski, P.; Clark, T.; - Clerc, D.; Dachsel, H.; Deegan, M.; Dupuis, M.;Dyall, K.; - Fann, G.; Fruchtl, H.; Gutowski, M.; Harrison, R.; Hess, A.; - Jaffe, J.; Kendall, R.; Kobayashi, R.; Kutteh, R.; Lin, Z.; - Littlefield, R.; Long, X.; Meng, B.; Nichols, J.; Nieplocha, J.; - Rendall, A.; Stave, M.; Straatsma, T.;Taylor, H.; Thomas, G.; - Wolinski, K.; Wong, A.; "NWChem, A Computational Chemistry - Package for Parallel Computers, Version 3.1" (1997), - Pacific Northwest National Laboratory, - Richland, Washington 99352-0999, USA. + AUTHORS & CONTRIBUTORS + ---------------------- + E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, + R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, + V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, + Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, + G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, + R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, + D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, + K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, + B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, + X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, + M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - - REFERENCES - ---------- - - Where appropriate, please cite the following reference(s) - when publishing results obtained with NWChem: - - - 1. D. E. Bernholdt, E. Apra, H. A. Fruchtl, M.F. Guest, R. J. Harrison, - R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, - H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield and J. Nieplocha, - "Parallel Computational Chemistry Made Easier: The Development of NWChem," - Int. J. Quantum Chem. Symposium 29, 475-483 (1995). - - - - Total times cpu: 1.7s wall: 1.8s + Total times cpu: 0.1s wall: 0.2s diff --git a/QA/tests/tpss/input.nw b/QA/tests/tpss/input.nw index 9f839ecbae..9beefead5f 100644 --- a/QA/tests/tpss/input.nw +++ b/QA/tests/tpss/input.nw @@ -1,3 +1,4 @@ +echo title "Test TPSS" start tpss diff --git a/QA/tests/tpssh/input.nw b/QA/tests/tpssh/input.nw index 7e41de7b7b..50d37464ca 100644 --- a/QA/tests/tpssh/input.nw +++ b/QA/tests/tpssh/input.nw @@ -1,3 +1,4 @@ +echo title "Test TPSSH" start tpssh diff --git a/QA/tests/trypsin/trypsin_md.nw b/QA/tests/trypsin/trypsin_md.nw index 7d2b027ebb..c0051a6062 100644 --- a/QA/tests/trypsin/trypsin_md.nw +++ b/QA/tests/trypsin/trypsin_md.nw @@ -1,3 +1,4 @@ +echo start .trypsin md diff --git a/QA/tests/u_sodft/u_sodft.out b/QA/tests/u_sodft/u_sodft.out index 9178678501..f0ecc7c6d5 100644 --- a/QA/tests/u_sodft/u_sodft.out +++ b/QA/tests/u_sodft/u_sodft.out @@ -334,17 +334,17 @@ task sodft energy --------------- hostname = arcen - program = ../../../bin/LINUX64/nwchem - date = Wed Aug 25 17:19:40 2010 + program = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/../bin/LINUX64/nwchem + date = Mon Oct 25 15:21:49 2010 - compiled = Wed_Aug_25_16:22:51_2010 - source = /home/d3y133/nwchem-releases/nwchem-6.0-gfortran - nwchem branch = 6.0 + compiled = Mon_Oct_25_14:31:37_2010 + source = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev + nwchem branch = Development input = u_sodft.nw prefix = u_sodft_dat. data base = ./u_sodft_dat.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -352,10 +352,10 @@ task sodft energy Memory information ------------------ - heap = 13107201 doubles = 100.0 Mbytes - stack = 13107201 doubles = 100.0 Mbytes - global = 26214400 doubles = 200.0 Mbytes (distinct from heap & stack) - total = 52428802 doubles = 400.0 Mbytes + heap = 16384001 doubles = 125.0 Mbytes + stack = 16384001 doubles = 125.0 Mbytes + global = 32768000 doubles = 250.0 Mbytes (distinct from heap & stack) + total = 65536002 doubles = 500.0 Mbytes verify = yes hardfail = no @@ -364,7 +364,7 @@ task sodft energy --------------------- 0 permanent = . - 0 scratch = . + 0 scratch = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir @@ -412,7 +412,7 @@ task sodft energy U 0.00000000 0.00000000 0.00000000 library name resolved from: .nwchemrc - library file name is: + library file name is: Basis "ao basis" -> "" (cartesian) ----- @@ -474,7 +474,7 @@ task sodft energy library name resolved from: .nwchemrc - library file name is: + library file name is: ECP "ecp basis" -> "" (cartesian) ----- @@ -499,7 +499,7 @@ task sodft energy 4 U-f 2.00 0.995641 1.389480 library name resolved from: .nwchemrc - library file name is: + library file name is: SO Potential "so potential" -> "" ----- @@ -610,30 +610,33 @@ task sodft energy 1 U 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 Time prior to 1st pass: 0.2 - Integral file = ./u_sodft_dat.aoints.0 + Integral file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/u_sodft_dat.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 122 Max. records in file = 105063 + Max. records in memory = 32 Max. records in file = 20851 No. of bits per label = 8 No. of bits per value = 64 #quartets = 1.178D+04 #integrals = 6.012D+05 #direct = 0.0% #cached =100.0% +File balance: exchanges= 0 moved= 0 time= 0.0 + + Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 5.10 5096648 - Stack Space remaining (MW): 13.06 13061188 + Heap Space remaining (MW): 14.27 14271688 + Stack Space remaining (MW): 16.34 16337988 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -43.4343286855 -4.34D+01 7.36D-02 7.34D+00 1.4 + d= 0,ls=0.0,diis 1 -43.4343286855 -4.34D+01 7.36D-02 7.34D+00 0.6 7.36D-02 7.34D+00 - d= 0,ls=0.0,diis 2 -44.3396674559 -9.05D-01 7.32D-03 4.77D-02 1.6 + d= 0,ls=0.0,diis 2 -44.3396674559 -9.05D-01 7.32D-03 4.77D-02 0.7 7.32D-03 4.77D-02 - d= 0,ls=0.0,diis 3 -44.3467002665 -7.03D-03 8.63D-04 3.40D-04 1.8 + d= 0,ls=0.0,diis 3 -44.3467002665 -7.03D-03 8.63D-04 3.40D-04 0.8 8.63D-04 3.40D-04 - d= 0,ls=0.0,diis 4 -44.3467672303 -6.70D-05 2.42D-05 8.54D-07 2.0 + d= 0,ls=0.0,diis 4 -44.3467672303 -6.70D-05 2.42D-05 8.54D-07 0.9 2.42D-05 8.54D-07 - d= 0,ls=0.0,diis 5 -44.3467674111 -1.81D-07 8.71D-07 8.11D-10 2.3 + d= 0,ls=0.0,diis 5 -44.3467674111 -1.81D-07 8.71D-07 8.11D-10 1.0 8.71D-07 8.11D-10 @@ -645,7 +648,7 @@ task sodft energy Numeric. integr. density = 0.000000000000 - Total iterative time = 2.2s + Total iterative time = 0.9s @@ -653,1136 +656,1137 @@ task sodft energy ------------------------------------ Vector 2 Occ=1.000000D+00 E=-4.698670D+00 - MO Center= -3.5D-18, -1.4D-18, -1.8D-18, r^2= 2.3D-06 + MO Center= -2.1D-17, -9.6D-18, 2.6D-18, r^2= 2.6D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 76 -1.202176 0.002616 1 U s 75 -0.881502 0.001918 1 U s - 77 -0.508245 0.001106 1 U s + 76 1.201891 -0.000745 1 U s 75 0.881293 -0.000546 1 U s + 77 0.508125 -0.000315 1 U s Vector 3 Occ=1.000000D+00 E=-3.884032D+00 - MO Center= 7.7D-17, -2.4D-17, 6.3D-17, r^2= 2.3D-01 + MO Center= 1.5D-17, 2.5D-18, -2.8D-18, r^2= 2.7D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 0.681260 0.000000 1 U pz 16 0.000000 0.681260 1 U py - 15 -0.681260 0.000000 1 U px 85 -0.613689 0.000000 1 U pz - 10 0.000000 -0.613689 1 U py 9 0.613689 0.000000 1 U px - 141 -0.269808 0.000000 1 U fxxz 146 -0.269808 0.000000 1 U fyyz - 73 0.000000 -0.269808 1 U fyzz 66 0.000000 -0.269808 1 U fxxy + 17 -0.022528 -0.680891 1 U pz 90 0.680891 -0.022528 1 U py + 89 -0.022528 -0.680891 1 U px 11 0.020293 0.613357 1 U pz + 84 -0.613357 0.020293 1 U py 83 0.020293 0.613357 1 U px + 67 0.008922 0.269662 1 U fxxz 72 0.008922 0.269662 1 U fyyz + 147 -0.269662 0.008922 1 U fyzz 140 -0.269662 0.008922 1 U fxxy Vector 4 Occ=1.000000D+00 E=-3.884032D+00 - MO Center= 5.2D-16, -2.4D-17, -4.5D-16, r^2= 2.1D-01 + MO Center= 4.5D-16, -7.7D-18, 9.4D-17, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 -0.639261 0.235500 1 U pz 90 -0.235500 -0.639261 1 U py - 89 -0.639261 0.235500 1 U px 11 0.575856 -0.212142 1 U pz - 84 0.212142 0.575856 1 U py 83 0.575856 -0.212142 1 U px - 67 0.253175 -0.093268 1 U fxxz 72 0.253175 -0.093268 1 U fyyz - 147 0.093268 0.253175 1 U fyzz 140 0.093268 0.253175 1 U fxxy + 16 0.000000 -0.681264 1 U py 91 -0.681264 0.000000 1 U pz + 15 0.681264 0.000000 1 U px 10 0.000000 0.613693 1 U py + 85 0.613693 0.000000 1 U pz 9 -0.613693 0.000000 1 U px + 73 0.000000 0.269810 1 U fyzz 66 0.000000 0.269810 1 U fxxy + 141 0.269810 0.000000 1 U fxxz 146 0.269810 0.000000 1 U fyyz Vector 5 Occ=1.000000D+00 E=-3.186566D+00 - MO Center= 1.8D-16, -1.3D-16, -3.8D-17, r^2= 2.2D-02 + MO Center= -1.2D-16, 3.8D-17, -4.5D-16, r^2= 1.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 84 0.523965 -0.112322 1 U py 83 0.111045 0.418199 1 U px - 87 0.379899 -0.081439 1 U py 86 0.080513 0.303214 1 U px - 90 0.286718 -0.061464 1 U py 89 0.060765 0.228842 1 U px - 81 0.211206 -0.045276 1 U py 80 0.044761 0.168572 1 U px + 84 0.008093 -0.572593 1 U py 87 0.005868 -0.415157 1 U py + 83 0.340780 0.012457 1 U px 90 0.004428 -0.313328 1 U py + 86 0.247082 0.009032 1 U px 11 0.231813 -0.004365 1 U pz + 81 0.003262 -0.230807 1 U py 89 0.186478 0.006817 1 U px + 14 0.168075 -0.003165 1 U pz Vector 6 Occ=1.000000D+00 E=-3.186566D+00 - MO Center= -3.4D-16, -4.6D-16, -2.2D-17, r^2= 1.1D-01 + MO Center= -1.3D-15, -1.6D-15, 2.5D-16, r^2= 2.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 10 0.209415 0.499124 1 U py 13 0.151836 0.361889 1 U py - 85 -0.378419 0.000000 1 U pz 16 0.114594 0.273126 1 U py - 88 -0.274372 0.000000 1 U pz 9 0.120705 -0.209415 1 U px - 7 0.084414 0.201193 1 U py 91 -0.207075 0.000000 1 U pz - 12 0.087517 -0.151836 1 U px 82 -0.152538 0.000000 1 U pz + 10 0.175703 0.532610 1 U py 13 0.127393 0.386168 1 U py + 9 0.319530 -0.175703 1 U px 16 0.096147 0.291449 1 U py + 12 0.231675 -0.127393 1 U px 7 0.070825 0.214691 1 U py + 85 -0.213079 0.000000 1 U pz 15 0.174850 -0.096147 1 U px + 88 -0.154493 0.000000 1 U pz Vector 7 Occ=1.000000D+00 E=-3.186566D+00 - MO Center= -4.9D-16, -9.1D-16, -9.3D-18, r^2= 4.9D-01 + MO Center= -1.0D-15, -9.4D-16, 2.1D-17, r^2= 3.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 9 -0.488524 0.178708 1 U px 85 -0.444657 0.000000 1 U pz - 12 -0.354203 0.129572 1 U px 88 -0.322398 0.000000 1 U pz - 15 -0.267325 0.097791 1 U px 91 -0.243321 0.000000 1 U pz - 6 -0.196920 0.072036 1 U px 10 -0.178708 -0.043867 1 U py - 82 -0.179238 0.000000 1 U pz + 85 0.540389 0.000000 1 U pz 9 0.438610 -0.068540 1 U px + 88 0.391808 0.000000 1 U pz 12 0.318013 -0.049695 1 U px + 91 0.295706 0.000000 1 U pz 15 0.240012 -0.037506 1 U px + 82 0.217826 0.000000 1 U pz 6 0.176800 -0.027628 1 U px Vector 8 Occ=1.000000D+00 E=-3.186566D+00 - MO Center= 1.6D-16, -4.7D-16, -4.3D-16, r^2= 6.0D-01 + MO Center= -5.3D-16, -5.2D-16, -7.9D-16, r^2= 5.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 11 0.571627 -0.052606 1 U pz 14 0.414457 -0.038142 1 U pz - 83 -0.373968 0.052627 1 U px 17 0.312800 -0.028786 1 U pz - 86 -0.271144 0.038157 1 U px 8 0.230418 -0.021205 1 U pz - 89 -0.204639 0.028798 1 U px 84 0.000021 -0.197659 1 U py - 80 -0.150743 0.021214 1 U px + 11 -0.514673 -0.102421 1 U pz 83 0.459680 0.096751 1 U px + 14 -0.373162 -0.074260 1 U pz 86 0.333290 0.070149 1 U px + 17 -0.281634 -0.056046 1 U pz 89 0.251541 0.052943 1 U px + 8 -0.207460 -0.041285 1 U pz 80 0.185293 0.039000 1 U px Vector 9 Occ=0.000000D+00 E=-2.348152D+00 - MO Center= -1.3D-16, 2.8D-16, 5.2D-17, r^2= 1.5D-01 + MO Center= 5.4D-16, -2.0D-16, -1.4D-16, r^2= 1.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 -1.441814 -1.717131 1 U fxyz 123 -0.673036 -0.957601 1 U fxyz - 120 -0.480725 -0.572715 1 U fxxy 122 0.572735 -0.480641 1 U fxyy - 127 0.480749 0.572237 1 U fyzz 124 -0.572317 0.480416 1 U fxzz - 52 -0.572098 0.480673 1 U fyyz 47 0.572158 -0.480424 1 U fxxz - 48 0.319342 -0.224584 1 U fxyy 46 0.224584 0.319324 1 U fxxy + 123 1.780759 -0.172794 1 U fxyz 49 -0.476821 -1.723085 1 U fxyz + 120 -0.159373 -0.575034 1 U fxxy 121 -0.057756 -0.593648 1 U fxxz + 122 0.574789 -0.159280 1 U fxyy 126 0.057640 0.593648 1 U fyyz + 50 -0.057715 -0.593611 1 U fxzz 53 0.593611 -0.057561 1 U fyzz + 127 0.159018 0.574694 1 U fyzz 48 0.057477 0.593499 1 U fxyy Vector 10 Occ=0.000000D+00 E=-2.348152D+00 - MO Center= 2.1D-16, 1.6D-16, 2.6D-16, r^2= 1.1D-01 + MO Center= 6.6D-16, -4.9D-16, -2.3D-16, r^2= 1.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 0.911066 2.048737 1 U fxyz 49 -0.565530 -1.024769 1 U fxyz - 126 -0.683431 0.304002 1 U fyyz 53 0.303814 0.683312 1 U fyzz - 121 0.683017 -0.304002 1 U fxxz 50 0.682761 -0.303814 1 U fxzz - 46 -0.303250 -0.682545 1 U fxxy 48 -0.682407 0.303250 1 U fxyy - 120 -0.189014 -0.341949 1 U fxxy 122 0.341771 -0.188998 1 U fxyy + 49 0.990939 1.489631 1 U fxyz 123 1.636973 -0.718820 1 U fxyz + 52 0.496465 -0.330537 1 U fyyz 47 -0.496519 0.330436 1 U fxxz + 127 -0.330449 -0.496487 1 U fyzz 124 0.496559 -0.330315 1 U fxzz + 120 0.330087 0.496607 1 U fxxy 122 -0.496625 0.330054 1 U fxyy + 46 -0.545745 0.239863 1 U fxxy 48 0.239768 0.545745 1 U fxyy Vector 11 Occ=0.000000D+00 E=-2.348152D+00 - MO Center= -7.6D-18, -3.2D-17, 7.5D-17, r^2= 7.6D-02 + MO Center= -2.6D-16, -8.9D-18, 3.0D-16, r^2= 1.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 52 -0.764284 -1.016380 1 U fyyz 122 -0.746768 -0.933456 1 U fxyy - 127 -0.834808 0.588244 1 U fyzz 120 -0.627569 0.545045 1 U fxxy - 125 0.487459 -0.377763 1 U fyyy 124 0.218648 0.388742 1 U fxzz - 48 -0.122710 0.389293 1 U fxyy 46 -0.389293 -0.121694 1 U fxxy - 54 0.201723 0.305887 1 U fzzz 126 0.089014 -0.278227 1 U fyyz + 50 1.351344 -0.010011 1 U fxzz 53 0.010011 -1.179321 1 U fyzz + 121 1.163967 -0.025154 1 U fxxz 126 0.734031 0.025154 1 U fyyz + 128 -0.632666 0.000000 1 U fzzz 46 0.035416 0.617191 1 U fxxy + 45 -0.445290 0.015142 1 U fxxx 51 -0.015142 0.187377 1 U fyyy Vector 12 Occ=0.000000D+00 E=-2.348152D+00 - MO Center= -2.9D-16, -3.6D-16, -1.5D-17, r^2= 1.2D-01 + MO Center= -3.0D-16, 6.5D-16, -2.7D-16, r^2= 1.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 124 0.632344 -0.873090 1 U fxzz 47 -0.683702 0.819015 1 U fxxz - 127 0.685367 0.392930 1 U fyzz 46 -0.602854 -0.464804 1 U fxxy - 120 -0.523142 -0.547004 1 U fxxy 48 -0.437738 0.602854 1 U fxyy - 121 -0.362911 0.430663 1 U fxxz 126 0.281714 -0.430663 1 U fyyz - 54 0.256319 -0.389614 1 U fzzz 119 -0.307677 0.335539 1 U fxxx + 48 -1.169621 0.123863 1 U fxyy 126 1.017076 -0.088103 1 U fyyz + 46 -0.123863 -1.010764 1 U fxxy 120 0.469981 0.462162 1 U fxxy + 53 -0.035112 -0.629258 1 U fyzz 47 0.477269 -0.409930 1 U fxxz + 51 0.052992 0.546674 1 U fyyy 121 -0.540506 0.088103 1 U fxxz + 122 -0.333519 0.405011 1 U fxyy 124 -0.371054 0.254922 1 U fxzz Vector 13 Occ=0.000000D+00 E=-2.348152D+00 - MO Center= -5.0D-17, -3.8D-16, -2.6D-17, r^2= 1.8D-01 + MO Center= -3.9D-16, 1.8D-16, -2.5D-16, r^2= 1.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 50 -1.130787 0.132075 1 U fxzz 121 -1.039511 0.330327 1 U fxxz - 53 -0.132075 0.912212 1 U fyzz 46 -0.462681 -0.638384 1 U fxxy - 126 -0.492738 -0.330327 1 U fyyz 47 0.332238 -0.432497 1 U fxxz - 128 0.510750 0.000000 1 U fzzz 120 0.447554 0.217340 1 U fxxy - 48 -0.127635 0.462681 1 U fxyy 124 -0.349512 0.310977 1 U fxzz + 124 -1.080902 0.654147 1 U fxzz 127 -0.526706 -1.034006 1 U fyzz + 47 0.851330 -0.601887 1 U fxxz 52 0.734851 -0.283753 1 U fyyz + 54 -0.528727 0.295213 1 U fzzz 120 0.369927 0.345292 1 U fxxy + 48 0.430345 -0.109031 1 U fxyy 46 0.109031 0.400321 1 U fxxy + 119 0.299156 -0.242953 1 U fxxx 126 -0.341523 0.078333 1 U fyyz Vector 14 Occ=0.000000D+00 E=-2.348152D+00 - MO Center= 3.7D-16, -7.2D-16, 1.4D-16, r^2= 1.4D-01 + MO Center= -1.9D-16, 1.8D-16, 7.9D-18, r^2= 1.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 126 -0.974012 0.443400 1 U fyyz 53 0.177235 0.957883 1 U fyzz - 48 0.714772 -0.621259 1 U fxyy 46 0.621259 0.308705 1 U fxxy - 50 -0.666386 -0.177235 1 U fxzz 47 -0.372060 0.489735 1 U fxxz - 120 -0.529547 -0.235404 1 U fxxy 124 0.398156 -0.332064 1 U fxzz - 121 -0.244190 -0.443400 1 U fxxz 51 -0.266165 -0.422196 1 U fyyy + 122 -1.073698 0.605314 1 U fxyy 52 -0.992555 0.426921 1 U fyyz + 120 0.610363 0.876509 1 U fxxy 127 0.163814 0.673181 1 U fyzz + 47 0.400988 -0.442068 1 U fxxz 125 -0.258059 -0.516563 1 U fyyy + 48 0.512178 0.061693 1 U fxyy 46 -0.061693 0.502899 1 U fxxy + 119 0.319374 -0.263108 1 U fxxx 126 -0.376559 -0.043635 1 U fyyz Vector 15 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= 3.3D-16, 3.4D-16, 9.4D-16, r^2= 1.9D-01 + MO Center= 8.8D-17, 2.4D-16, 4.3D-16, r^2= 1.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 52 0.826936 -0.177290 1 U fyyz 127 0.177282 0.826906 1 U fyzz - 120 0.177248 0.826838 1 U fxxy 122 0.826808 -0.177241 1 U fxyy - 124 0.826480 -0.177164 1 U fxzz 47 0.826450 -0.177157 1 U fxxz - 125 -0.118177 -0.551248 1 U fyyy 54 -0.551129 0.118149 1 U fzzz - 119 -0.551096 0.118135 1 U fxxx + 52 -0.779095 -0.319926 1 U fyyz 127 0.319921 -0.779082 1 U fyzz + 120 0.319967 -0.778986 1 U fxxy 122 -0.778973 -0.319962 1 U fxyy + 124 -0.778948 -0.319925 1 U fxzz 47 -0.778935 -0.319920 1 U fxxz + 125 -0.213296 0.519356 1 U fyyy 54 0.519343 0.213282 1 U fzzz + 119 0.519307 0.213295 1 U fxxx Vector 16 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= -1.0D-15, 2.7D-16, -1.6D-17, r^2= 2.0D-01 + MO Center= -8.8D-16, 1.5D-16, -6.1D-17, r^2= 2.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 46 -0.000010 -0.845559 1 U fxxy 48 0.845556 -0.000001 1 U fxyy - 50 0.845517 -0.000021 1 U fxzz 121 -0.845513 0.000012 1 U fxxz - 126 -0.845487 -0.000012 1 U fyyz 53 0.000021 -0.845484 1 U fyzz - 45 -0.563691 0.000007 1 U fxxx 51 -0.000004 0.563681 1 U fyyy - 128 0.563667 0.000000 1 U fzzz + 50 -0.842441 0.000004 1 U fxzz 121 0.842405 -0.000015 1 U fxxz + 126 0.842367 0.000015 1 U fyyz 53 -0.000004 0.842330 1 U fyzz + 46 0.000011 0.841676 1 U fxxy 48 -0.841640 0.000022 1 U fxyy + 128 -0.561591 0.000000 1 U fzzz 45 0.561360 -0.000009 1 U fxxx + 51 -0.000002 -0.561335 1 U fyyy Vector 17 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= 2.0D-16, 1.0D-16, 2.4D-16, r^2= 9.8D-02 + MO Center= 1.4D-16, 2.4D-16, 9.6D-17, r^2= 1.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 120 0.804317 -1.145673 1 U fxxy 122 -1.145633 -0.804264 1 U fxyy - 47 0.711146 0.278101 1 U fxxz 124 0.711106 0.278047 1 U fxzz - 127 -0.526289 0.434694 1 U fyzz 52 0.434653 0.526236 1 U fyyz - 54 -0.381933 -0.268112 1 U fzzz 125 -0.092676 0.236993 1 U fyyy - 119 0.144842 0.175405 1 U fxxx 121 0.173794 -0.070814 1 U fxxz + 127 0.596752 0.749281 1 U fyzz 52 0.749229 -0.596803 1 U fyyz + 126 -0.842040 -0.321157 1 U fyyz 53 0.321183 -0.842007 1 U fyzz + 121 0.839988 0.321157 1 U fxxz 50 -0.839955 -0.321183 1 U fxzz + 120 -0.367521 -0.562995 1 U fxxy 122 -0.562943 0.367573 1 U fxyy + 119 0.249769 -0.198922 1 U fxxx 45 0.280660 0.107037 1 U fxxx Vector 18 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= 2.7D-16, -4.2D-17, 4.1D-16, r^2= 1.5D-01 + MO Center= -1.4D-16, 7.3D-17, 7.8D-16, r^2= 1.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 126 -1.260194 0.170168 1 U fyyz 53 -0.170187 -1.260140 1 U fyzz - 121 1.082195 -0.170168 1 U fxxz 50 -1.082141 0.170187 1 U fxzz - 45 0.420043 -0.056733 1 U fxxx 51 0.056719 0.360735 1 U fyyy - 124 0.073293 -0.290380 1 U fxzz 47 0.073256 -0.290383 1 U fxxz - 127 -0.111784 -0.251498 1 U fyzz 52 -0.251461 0.111788 1 U fyyz + 120 0.791016 0.569475 1 U fxxy 122 0.569464 -0.790961 1 U fxyy + 121 0.888082 0.156189 1 U fxxz 50 -0.888029 -0.156136 1 U fxzz + 127 -0.583500 -0.640549 1 U fyzz 52 -0.640538 0.583445 1 U fyyz + 126 -0.664327 -0.156189 1 U fyyz 53 0.156136 -0.664273 1 U fyzz + 54 0.189781 -0.263657 1 U fzzz 51 -0.052043 0.296075 1 U fyyy Vector 19 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= -8.2D-16, 5.0D-16, 4.5D-16, r^2= 1.7D-01 + MO Center= -1.1D-15, 5.5D-16, 6.6D-16, r^2= 2.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 127 -0.591107 -0.966248 1 U fyzz 52 -0.966182 0.591108 1 U fyyz - 124 0.833330 -0.688785 1 U fxzz 47 0.833264 -0.688786 1 U fxxz - 48 0.587389 -0.000046 1 U fxyy 46 0.000015 -0.587289 1 U fxxy - 126 0.492494 0.032736 1 U fyyz 53 -0.032797 0.492394 1 U fyzz - 119 -0.322198 0.197108 1 U fxxx 125 0.229523 0.277639 1 U fyyy + 48 1.235383 0.000043 1 U fxyy 46 0.000013 -1.235373 1 U fxxy + 47 0.504899 -0.464712 1 U fxxz 124 0.504855 -0.464687 1 U fxzz + 126 0.632775 -0.089584 1 U fyyz 53 0.089615 0.632766 1 U fyzz + 50 -0.601890 -0.089615 1 U fxzz 121 0.601880 0.089584 1 U fxxz + 120 -0.389476 -0.345083 1 U fxxy 122 -0.345039 0.389451 1 U fxyy Vector 20 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= -3.2D-16, 3.7D-17, -9.8D-17, r^2= 2.4D-01 + MO Center= -1.1D-15, -4.4D-17, -8.0D-16, r^2= 1.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 46 -0.000020 -1.294290 1 U fxxy 48 1.294198 0.000028 1 U fxyy - 121 0.898041 -0.008368 1 U fxxz 50 -0.897949 0.008320 1 U fxzz - 127 0.254146 0.402829 1 U fyzz 52 0.402804 -0.254135 1 U fyyz - 124 -0.369833 0.271968 1 U fxzz 47 -0.369808 0.271956 1 U fxxz - 128 -0.431441 0.000000 1 U fzzz 53 -0.008320 0.396373 1 U fyzz + 47 -0.927369 0.765306 1 U fxxz 124 -0.927323 0.765281 1 U fxzz + 46 -0.000119 -0.690184 1 U fxxy 48 0.690112 -0.000059 1 U fxyy + 120 0.439534 0.431184 1 U fxxy 122 0.431137 -0.439510 1 U fxyy + 53 -0.210042 0.566638 1 U fyzz 126 0.566567 0.210102 1 U fyyz + 52 0.496111 -0.325730 1 U fyyz 127 0.325705 0.496065 1 U fyzz Vector 21 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= -7.7D-17, 3.4D-16, 2.5D-17, r^2= 9.4D-02 + MO Center= 9.1D-17, 3.7D-16, 1.6D-16, r^2= 1.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 -0.506637 2.795290 1 U fxyz 122 0.698918 0.126669 1 U fxyy - 52 -0.698918 -0.126639 1 U fyyz 47 0.698875 0.126646 1 U fxxz - 124 -0.698770 -0.126673 1 U fxzz 127 -0.126680 0.698727 1 U fyzz - 120 0.126649 -0.698727 1 U fxxy 123 0.029973 -0.368650 1 U fxyz + 123 -2.450941 0.410768 1 U fxyz 49 -1.352797 0.448585 1 U fxyz + 48 0.102665 0.612779 1 U fxyy 53 0.612755 -0.102720 1 U fyzz + 50 -0.102664 -0.612755 1 U fxzz 121 -0.102720 -0.612715 1 U fxxz + 126 0.102664 0.612715 1 U fyyz 46 -0.612691 0.102719 1 U fxxy + 124 -0.112194 -0.338291 1 U fxzz 122 0.112225 0.338229 1 U fxyy Vector 22 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= 3.2D-17, 2.0D-16, 2.5D-16, r^2= 8.6D-02 + MO Center= -4.9D-17, -6.5D-16, 4.5D-16, r^2= 2.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 -0.972338 -2.669248 1 U fxyz 50 0.667396 -0.243117 1 U fxzz - 53 0.243117 0.667362 1 U fyzz 48 -0.667355 0.243075 1 U fxyy - 46 -0.243094 -0.667269 1 U fxxy 126 -0.667262 0.243052 1 U fyyz - 121 0.667228 -0.243052 1 U fxxz 49 -0.091922 -0.358262 1 U fxyz + 49 -2.403535 0.631553 1 U fxyz 123 1.417706 -0.146279 1 U fxyz + 122 0.157905 0.600954 1 U fxyy 52 -0.157886 -0.600908 1 U fyyz + 124 -0.157889 -0.600904 1 U fxzz 47 0.157888 0.600863 1 U fxxz + 127 -0.600860 0.157890 1 U fyzz 120 0.600813 -0.157871 1 U fxxy + 53 -0.354476 0.036637 1 U fyzz 50 0.036608 0.354476 1 U fxzz Vector 23 Occ=0.000000D+00 E=-1.867535D+00 - MO Center= -1.8D-17, 1.8D-16, -1.5D-16, r^2= 2.8D-01 + MO Center= 1.4D-15, -3.2D-16, -7.4D-16, r^2= 3.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 -0.447940 -0.293528 1 U dyz 103 -0.242209 0.315078 1 U dxz - 99 -0.300197 -0.196715 1 U dyz 29 -0.319221 0.060777 1 U dxz - 32 -0.178579 0.254339 1 U dzz 31 -0.018095 0.286357 1 U dyz - 97 -0.162322 0.211157 1 U dxz 30 0.114949 -0.193600 1 U dyy - 23 -0.213933 0.040731 1 U dxz 26 -0.119679 0.170451 1 U dzz + 29 -0.476939 -0.001748 1 U dxz 31 -0.001032 0.407752 1 U dyz + 103 0.171446 -0.341321 1 U dxz 23 -0.319632 -0.001171 1 U dxz + 105 0.227994 0.220480 1 U dyz 106 0.294897 0.000927 1 U dzz + 25 -0.000692 0.273265 1 U dyz 97 0.114898 -0.228744 1 U dxz + 32 0.130642 -0.189772 1 U dzz 99 0.152796 0.147760 1 U dyz Vector 24 Occ=0.000000D+00 E=-1.867535D+00 - MO Center= 1.3D-15, -3.8D-16, -1.9D-15, r^2= 5.1D-01 + MO Center= -8.7D-16, 8.2D-16, 2.4D-16, r^2= 2.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 0.559778 -0.006093 1 U dxz 23 0.375148 -0.004084 1 U dxz - 102 0.100383 0.318291 1 U dxy 105 -0.215884 -0.246472 1 U dyz - 101 0.292690 -0.035492 1 U dxx 106 -0.267088 -0.029399 1 U dzz - 31 0.094290 -0.241487 1 U dyz 96 0.067274 0.213310 1 U dxy - 103 -0.179183 0.130138 1 U dxz 99 -0.144680 -0.165179 1 U dyz + 103 -0.231827 0.396725 1 U dxz 105 -0.342549 -0.251592 1 U dyz + 31 -0.023114 0.376386 1 U dyz 29 -0.345081 0.024707 1 U dxz + 97 -0.155364 0.265875 1 U dxz 32 -0.161140 0.246425 1 U dzz + 99 -0.229567 -0.168611 1 U dyz 25 -0.015490 0.252244 1 U dyz + 106 0.240489 -0.000531 1 U dzz 23 -0.231264 0.016558 1 U dxz Vector 25 Occ=0.000000D+00 E=-1.867535D+00 - MO Center= -6.7D-17, 3.0D-16, 1.4D-16, r^2= 4.0D-01 + MO Center= 4.8D-16, -1.0D-15, 2.0D-16, r^2= 2.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 28 0.321352 -0.432682 1 U dxy 103 -0.332447 -0.202850 1 U dxz - 22 0.215361 -0.289972 1 U dxy 102 -0.120417 -0.288327 1 U dxy - 27 0.255043 0.174734 1 U dxx 31 -0.023888 -0.294049 1 U dyz - 97 -0.222797 -0.135944 1 U dxz 30 -0.177639 -0.146618 1 U dyy - 96 -0.080700 -0.193229 1 U dxy 21 0.170923 0.117102 1 U dxx + 102 -0.225545 -0.514272 1 U dxy 96 -0.151154 -0.344652 1 U dxy + 31 -0.097034 -0.315953 1 U dyz 28 0.319157 -0.075190 1 U dxy + 104 0.276742 -0.107526 1 U dyy 101 -0.237531 0.118018 1 U dxx + 105 -0.254250 0.019894 1 U dyz 29 -0.198319 0.128510 1 U dxz + 25 -0.065030 -0.211743 1 U dyz 22 0.213891 -0.050391 1 U dxy Vector 26 Occ=0.000000D+00 E=-1.867535D+00 - MO Center= 1.1D-16, 3.7D-16, 1.6D-16, r^2= 1.6D-01 + MO Center= -3.4D-17, -7.2D-16, 8.2D-16, r^2= 4.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 102 -0.189132 -0.433684 1 U dxy 31 -0.080816 -0.443926 1 U dyz - 28 -0.153476 0.306546 1 U dxy 96 -0.126751 -0.290644 1 U dxy - 104 0.292537 -0.089983 1 U dyy 25 -0.054161 -0.297508 1 U dyz - 103 0.176574 0.224373 1 U dxz 22 -0.102856 0.205439 1 U dxy - 98 0.196051 -0.060304 1 U dyy 27 -0.161040 -0.125950 1 U dxx + 28 -0.479221 0.290570 1 U dxy 22 -0.321161 0.194732 1 U dxy + 102 -0.216087 -0.264723 1 U dxy 105 0.293884 -0.086797 1 U dyz + 30 0.125789 0.257702 1 U dyy 27 -0.164781 -0.221519 1 U dxx + 103 0.203773 0.185337 1 U dxz 96 -0.144816 -0.177410 1 U dxy + 99 0.196954 -0.058169 1 U dyz 29 -0.156983 0.111881 1 U dxz Vector 27 Occ=0.000000D+00 E=-1.772454D+00 - MO Center= 7.9D-17, 4.1D-16, -7.3D-16, r^2= 4.9D-01 + MO Center= 5.5D-16, 1.6D-15, -7.2D-17, r^2= 4.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 -0.538893 -0.293163 1 U dxz 102 -0.293162 0.538890 1 U dxy - 31 0.293161 -0.538890 1 U dyz 23 -0.269269 -0.146485 1 U dxz - 96 -0.146484 0.269267 1 U dxy 25 0.146484 -0.269267 1 U dyz - 28 -0.057710 -0.161930 1 U dxy 103 0.161925 -0.057708 1 U dxz - 105 -0.057707 -0.161923 1 U dyz + 105 -0.523833 0.311518 1 U dyz 103 -0.311535 -0.523815 1 U dxz + 28 -0.523812 0.311519 1 U dxy 99 -0.261744 0.155656 1 U dyz + 97 -0.155665 -0.261735 1 U dxz 22 -0.261733 0.155657 1 U dxy + 102 -0.182862 -0.032053 1 U dxy 29 0.032084 -0.182849 1 U dxz + 31 0.182850 0.032048 1 U dyz Vector 28 Occ=0.000000D+00 E=-1.772454D+00 - MO Center= 1.3D-17, 5.8D-16, 3.3D-16, r^2= 4.0D-01 + MO Center= 5.4D-16, -4.2D-16, -4.9D-17, r^2= 5.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 -0.524169 0.318747 1 U dyz 103 -0.318755 -0.524158 1 U dxz - 28 -0.524158 0.318750 1 U dxy 99 -0.261912 0.159268 1 U dyz - 97 -0.159272 -0.261906 1 U dxz 22 -0.261906 0.159270 1 U dxy - 102 -0.164519 -0.049846 1 U dxy 29 0.049864 -0.164513 1 U dxz - 31 0.164513 0.049842 1 U dyz + 102 -0.590302 0.151590 1 U dxy 29 -0.151591 -0.590302 1 U dxz + 31 0.590298 -0.151588 1 U dyz 96 -0.294957 0.075745 1 U dxy + 23 -0.075745 -0.294956 1 U dxz 25 0.294954 -0.075744 1 U dyz + 28 0.106248 -0.152238 1 U dxy 105 0.106246 -0.152232 1 U dyz + 103 0.152232 0.106246 1 U dxz Vector 29 Occ=0.000000D+00 E=-1.772454D+00 - MO Center= 2.0D-16, -1.4D-16, -2.5D-16, r^2= 1.6D-01 + MO Center= 2.2D-16, 2.1D-15, -1.2D-15, r^2= 2.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 -0.315526 0.371397 1 U dyz 104 0.306030 0.344690 1 U dyy - 102 -0.373854 0.240662 1 U dxy 106 -0.251064 -0.128599 1 U dzz - 25 -0.157659 0.185576 1 U dyz 98 0.152914 0.172231 1 U dyy - 101 -0.054965 -0.216092 1 U dxx 96 -0.186804 0.120252 1 U dxy + 31 -0.004417 0.503848 1 U dyz 106 -0.485804 -0.005497 1 U dzz + 29 -0.467760 -0.006578 1 U dxz 104 0.269962 0.001136 1 U dyy + 25 -0.002207 0.251758 1 U dyz 100 -0.242742 -0.002747 1 U dzz + 23 -0.233726 -0.003287 1 U dxz 101 0.215842 0.004361 1 U dxx Vector 30 Occ=0.000000D+00 E=-1.772454D+00 - MO Center= -2.2D-16, 5.0D-18, -4.6D-16, r^2= 1.1D-01 + MO Center= -5.0D-17, 3.2D-16, -3.6D-16, r^2= 3.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 -0.504385 -0.158969 1 U dyz 32 0.135177 -0.442270 1 U dzz - 103 -0.111385 0.380154 1 U dxz 30 -0.103267 0.314319 1 U dyy - 99 -0.252026 -0.079432 1 U dyz 26 0.067544 -0.220989 1 U dzz - 97 -0.055656 0.189952 1 U dxz 24 -0.051599 0.157056 1 U dyy + 105 -0.448039 -0.103879 1 U dyz 32 0.181862 -0.339398 1 U dzz + 103 -0.259845 0.230757 1 U dxz 30 0.026051 0.332671 1 U dyy + 28 0.217303 -0.155981 1 U dxy 99 -0.223872 -0.051905 1 U dyz + 102 0.043221 -0.217555 1 U dxy 27 -0.207913 0.006727 1 U dxx + 101 0.197491 0.033236 1 U dxx 26 0.090871 -0.169587 1 U dzz Vector 31 Occ=0.000000D+00 E=-1.772454D+00 - MO Center= -1.3D-15, -9.6D-18, -2.8D-16, r^2= 4.0D-01 + MO Center= 7.8D-17, -4.8D-16, 1.5D-16, r^2= 1.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 0.543714 0.058450 1 U dxz 101 -0.424462 -0.108816 1 U dxx - 106 0.391113 -0.021146 1 U dzz 102 -0.159182 0.305210 1 U dxy - 23 0.271677 0.029206 1 U dxz 31 -0.100742 -0.238513 1 U dyz - 95 -0.212091 -0.054372 1 U dxx 100 0.195428 -0.010566 1 U dzz - 96 -0.079538 0.152504 1 U dxy + 102 -0.125466 0.436822 1 U dxy 104 0.339354 0.089047 1 U dyy + 101 -0.315883 -0.099158 1 U dxx 103 -0.092981 0.286389 1 U dxz + 32 0.138894 -0.229313 1 U dzz 105 -0.172236 -0.184807 1 U dyz + 31 -0.052628 0.241886 1 U dyz 96 -0.062692 0.218267 1 U dxy + 29 0.194945 0.072849 1 U dxz 27 -0.000594 0.200258 1 U dxx Vector 32 Occ=0.000000D+00 E=-1.772454D+00 - MO Center= -1.3D-15, 1.0D-15, -2.2D-16, r^2= 7.1D-01 + MO Center= 5.0D-16, 2.1D-16, -1.7D-15, r^2= 4.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 28 -0.367924 0.411846 1 U dxy 27 0.357944 0.309872 1 U dxx - 103 0.304043 0.251821 1 U dxz 30 -0.259822 -0.242011 1 U dyy - 22 -0.183841 0.205787 1 U dxy 21 0.178854 0.154834 1 U dxx - 97 0.151921 0.125827 1 U dxz 24 -0.129826 -0.120926 1 U dyy - 105 0.116099 -0.107799 1 U dyz + 28 0.405548 -0.258856 1 U dxy 27 -0.163737 -0.361963 1 U dxx + 30 0.224537 0.246346 1 U dyy 103 -0.068618 -0.318378 1 U dxz + 102 -0.083418 0.246366 1 U dxy 22 0.202640 -0.129343 1 U dxy + 101 -0.207865 -0.063265 1 U dxx 105 -0.087145 0.190218 1 U dyz + 21 -0.081814 -0.180862 1 U dxx 29 0.169365 0.043111 1 U dxz Vector 33 Occ=0.000000D+00 E=-1.633928D+00 - MO Center= -1.5D-16, 3.0D-16, 1.8D-15, r^2= 2.5D+00 + MO Center= 1.0D-17, 1.1D-17, -3.4D-17, r^2= 4.0D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 3 0.797792 0.116858 1 U s 1 0.692073 0.101373 1 U s - 2 0.612690 0.089745 1 U s 30 -0.515994 -0.075581 1 U dyy - 32 -0.515994 -0.075581 1 U dzz 27 -0.515994 -0.075581 1 U dxx - 4 0.492828 0.072188 1 U s 33 -0.306089 -0.044835 1 U dxx - 38 -0.306089 -0.044835 1 U dzz 36 -0.306089 -0.044835 1 U dyy + 77 -0.805641 0.005107 1 U s 75 -0.698881 0.004431 1 U s + 76 -0.618718 0.003922 1 U s 104 0.521071 -0.003303 1 U dyy + 101 0.521071 -0.003303 1 U dxx 106 0.521071 -0.003303 1 U dzz + 78 -0.497676 0.003155 1 U s 112 0.309101 -0.001960 1 U dzz + 110 0.309101 -0.001960 1 U dyy 107 0.309101 -0.001960 1 U dxx Vector 34 Occ=0.000000D+00 E=-1.633928D+00 - MO Center= -2.9D-18, 1.0D-18, 6.3D-18, r^2= 1.7D-05 + MO Center= -4.9D-15, 7.2D-16, 2.7D-15, r^2= 2.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 77 -0.806284 -0.005814 1 U s 75 -0.699439 -0.005044 1 U s - 76 -0.619212 -0.004465 1 U s 101 0.521487 0.003761 1 U dxx - 106 0.521487 0.003761 1 U dzz 104 0.521487 0.003761 1 U dyy - 78 -0.498074 -0.003592 1 U s 110 0.309348 0.002231 1 U dyy - 112 0.309348 0.002231 1 U dzz 107 0.309348 0.002231 1 U dxx + 3 -0.798017 0.110686 1 U s 1 -0.692268 0.096018 1 U s + 2 -0.612863 0.085005 1 U s 27 0.516140 -0.071589 1 U dxx + 30 0.516140 -0.071589 1 U dyy 32 0.516140 -0.071589 1 U dzz + 4 -0.492967 0.068375 1 U s 36 0.306176 -0.042467 1 U dyy + 38 0.306176 -0.042467 1 U dzz 33 0.306176 -0.042467 1 U dxx Vector 35 Occ=0.000000D+00 E=-1.434052D+00 - MO Center= -4.9D-16, 2.1D-16, -1.3D-15, r^2= 1.0D+00 + MO Center= 6.4D-15, 3.1D-17, 2.2D-16, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 -0.111468 -1.299423 1 U py 89 -1.299423 0.111468 1 U px - 17 -1.299423 0.111468 1 U pz 84 0.043692 0.509337 1 U py - 11 0.509337 -0.043692 1 U pz 83 0.509337 -0.043692 1 U px - 145 0.036718 0.428035 1 U fyyy 139 0.428035 -0.036718 1 U fxxx - 74 0.428035 -0.036718 1 U fzzz 147 0.036718 0.428035 1 U fyzz + 16 0.000000 1.304381 1 U py 91 1.304381 0.000000 1 U pz + 15 -1.304381 0.000000 1 U px 10 0.000000 -0.511280 1 U py + 85 -0.511280 0.000000 1 U pz 9 0.511280 0.000000 1 U px + 71 0.000000 -0.429668 1 U fyyy 148 -0.429668 0.000000 1 U fzzz + 65 0.429668 0.000000 1 U fxxx 146 -0.429668 0.000000 1 U fyyz Vector 36 Occ=0.000000D+00 E=-1.434052D+00 - MO Center= -1.1D-16, 1.1D-16, 1.1D-16, r^2= 1.0D+00 + MO Center= 7.1D-16, -4.3D-17, 2.5D-15, r^2= 2.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 -1.304195 1 U py 15 1.304195 0.000000 1 U px - 91 -1.304195 0.000000 1 U pz 10 0.000000 0.511207 1 U py - 85 0.511207 0.000000 1 U pz 9 -0.511207 0.000000 1 U px - 71 0.000000 0.429607 1 U fyyy 65 -0.429607 0.000000 1 U fxxx - 148 0.429607 0.000000 1 U fzzz 66 0.000000 0.429607 1 U fxxy + 90 -1.151077 -0.613540 1 U py 17 -0.613540 1.151077 1 U pz + 89 -0.613540 1.151077 1 U px 84 0.451190 0.240490 1 U py + 11 0.240490 -0.451190 1 U pz 83 0.240490 -0.451190 1 U px + 145 0.379169 0.202102 1 U fyyy 74 0.202102 -0.379169 1 U fzzz + 139 0.202102 -0.379169 1 U fxxx 147 0.379169 0.202102 1 U fyzz Vector 37 Occ=0.000000D+00 E=-1.285216D+00 - MO Center= 8.7D-17, -1.7D-16, 4.2D-17, r^2= 1.1D+00 + MO Center= 3.1D-15, -1.9D-15, 1.7D-15, r^2= 4.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 0.691623 0.667944 1 U pz 90 0.574824 -0.632886 1 U py - 11 -0.304573 -0.294145 1 U pz 84 -0.253138 0.278706 1 U py - 14 -0.202482 -0.195550 1 U pz 87 -0.168288 0.185286 1 U py - 67 -0.133857 -0.129274 1 U fxxz 72 -0.133857 -0.129274 1 U fyyz - 74 -0.133857 -0.129274 1 U fzzz 57 0.128343 0.123949 1 U fxxz + 16 0.001192 1.047563 1 U py 91 -0.627653 0.000000 1 U pz + 10 -0.000525 -0.461319 1 U py 15 0.419909 -0.001192 1 U px + 13 -0.000349 -0.306688 1 U py 85 0.276402 0.000000 1 U pz + 66 -0.000231 -0.202745 1 U fxxy 73 -0.000231 -0.202745 1 U fyzz + 71 -0.000231 -0.202745 1 U fyyy 56 0.000221 0.194395 1 U fxxy Vector 38 Occ=0.000000D+00 E=-1.285216D+00 - MO Center= 7.0D-17, -1.7D-16, 1.6D-16, r^2= 3.3D-03 + MO Center= -3.4D-18, 4.5D-17, -6.1D-16, r^2= 2.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 -0.001254 -0.931369 1 U py 91 0.893711 0.000000 1 U pz - 10 0.000552 0.410151 1 U py 85 -0.393567 0.000000 1 U pz - 13 0.000367 0.272671 1 U py 88 -0.261646 0.000000 1 U pz - 66 0.000243 0.180257 1 U fxxy 73 0.000243 0.180257 1 U fyzz - 71 0.000243 0.180257 1 U fyyy 141 -0.172969 0.000000 1 U fxxz + 90 0.937908 -0.359602 1 U py 17 0.323900 0.706227 1 U pz + 84 -0.413030 0.158360 1 U py 11 -0.142637 -0.311004 1 U pz + 87 -0.274585 0.105278 1 U py 89 0.035702 0.231681 1 U px + 14 -0.094826 -0.206757 1 U pz 140 -0.181523 0.069597 1 U fxxy + 147 -0.181523 0.069597 1 U fyzz 145 -0.181523 0.069597 1 U fyyy Vector 39 Occ=0.000000D+00 E=-1.285216D+00 - MO Center= 1.3D-17, -4.4D-17, 8.7D-18, r^2= 2.1D-01 + MO Center= 6.2D-15, -3.0D-15, 3.4D-15, r^2= 2.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 0.687206 -0.791074 1 U px 90 -0.480837 -0.385879 1 U py - 83 -0.302628 0.348369 1 U px 17 -0.301327 0.310237 1 U pz - 86 -0.201189 0.231598 1 U px 84 0.211748 0.169931 1 U py - 144 -0.133002 0.153105 1 U fxzz 142 -0.133002 0.153105 1 U fxyy - 139 -0.133002 0.153105 1 U fxxx 134 0.127524 -0.146798 1 U fxzz + 15 0.936946 -0.001263 1 U px 91 0.820405 0.000000 1 U pz + 9 -0.412607 0.000556 1 U px 85 -0.361285 0.000000 1 U pz + 12 -0.274304 0.000370 1 U px 89 -0.180826 0.178851 1 U px + 88 -0.240185 0.000000 1 U pz 68 -0.181337 0.000244 1 U fxyy + 70 -0.181337 0.000244 1 U fxzz 65 -0.181337 0.000244 1 U fxxx Vector 40 Occ=0.000000D+00 E=-1.285216D+00 - MO Center= 4.3D-15, -7.4D-15, 5.6D-15, r^2= 2.5D+00 + MO Center= -8.1D-18, -2.2D-16, -2.8D-16, r^2= 6.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 1.052950 -0.001968 1 U px 91 0.559112 0.000000 1 U pz - 16 0.001968 0.493838 1 U py 9 -0.463692 0.000867 1 U px - 12 -0.308265 0.000576 1 U px 85 -0.246218 0.000000 1 U pz - 10 -0.000867 -0.217474 1 U py 68 -0.203788 0.000381 1 U fxyy - 70 -0.203788 0.000381 1 U fxzz 65 -0.203788 0.000381 1 U fxxx + 89 -0.709693 0.698920 1 U px 17 0.457833 -0.515494 1 U pz + 83 0.312531 -0.307786 1 U px 90 0.183426 0.251860 1 U py + 11 -0.201618 0.227010 1 U pz 86 0.207772 -0.204618 1 U px + 15 -0.239913 -0.001484 1 U px 91 -0.211558 0.000000 1 U pz + 14 -0.134037 0.150918 1 U pz 142 0.137354 -0.135269 1 U fxyy Vector 41 Occ=0.000000D+00 E=-9.957587D-01 - MO Center= -5.6D-14, 3.9D-14, 2.4D-14, r^2= 1.0D+00 + MO Center= -1.2D-13, 1.3D-13, -6.2D-14, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 0.072731 -0.830554 1 U dxy 35 -0.698835 -0.046515 1 U dxz - 111 -0.588603 0.376668 1 U dyz 109 0.118967 0.533425 1 U dxz - 107 -0.509796 -0.039749 1 U dxx 102 -0.038375 0.438219 1 U dxy - 38 0.165212 0.374009 1 U dzz 29 0.368721 0.024542 1 U dxz - 105 0.310560 -0.198739 1 U dyz 110 0.320758 0.032982 1 U dyy + 34 -0.556488 -0.807712 1 U dxy 109 -0.618549 0.267384 1 U dxz + 33 0.475420 -0.274624 1 U dxx 35 0.523137 0.124843 1 U dxz + 28 0.293616 0.426167 1 U dxy 37 0.143471 -0.458547 1 U dyz + 36 -0.332291 0.281864 1 U dyy 103 0.326360 -0.141078 1 U dxz + 111 0.289104 0.189163 1 U dyz 112 -0.327228 -0.089438 1 U dzz Vector 42 Occ=0.000000D+00 E=-9.957587D-01 - MO Center= -5.9D-14, -6.1D-15, 6.5D-14, r^2= 6.7D-01 + MO Center= -1.6D-14, 3.0D-15, -2.9D-15, r^2= 2.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 0.737741 -0.410621 1 U dyz 108 0.078701 -0.745022 1 U dxy - 109 -0.231298 -0.617245 1 U dxz 38 -0.213973 -0.451662 1 U dzz - 35 -0.481896 -0.026746 1 U dxz 105 -0.389249 0.216653 1 U dyz - 107 -0.408973 -0.035149 1 U dxx 102 -0.041524 0.393091 1 U dxy - 103 0.122038 0.325672 1 U dxz 36 0.196648 0.286079 1 U dyy + 35 -0.762859 -0.466216 1 U dxz 37 -0.534498 0.658447 1 U dyz + 112 0.473769 0.333571 1 U dzz 34 -0.135775 -0.552564 1 U dxy + 29 0.402502 0.245986 1 U dxz 31 0.282013 -0.347412 1 U dyz + 109 -0.418228 0.060535 1 U dxz 33 0.323597 -0.065436 1 U dxx + 107 -0.289090 -0.132645 1 U dxx 106 -0.249971 -0.176000 1 U dzz Vector 43 Occ=0.000000D+00 E=-9.957587D-01 - MO Center= 2.7D-14, 3.8D-15, 8.7D-15, r^2= 1.1D+00 + MO Center= -4.9D-14, -6.2D-15, -1.5D-14, r^2= 4.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 0.273534 -1.081616 1 U dyz 35 0.757845 0.170569 1 U dxz - 112 -0.613154 -0.148034 1 U dzz 31 -0.144323 0.570686 1 U dyz - 110 0.468462 0.125500 1 U dyy 29 -0.399857 -0.089996 1 U dxz - 108 0.102965 -0.323771 1 U dxy 106 0.323514 0.078106 1 U dzz - 25 -0.070585 0.279109 1 U dyz 43 0.068974 -0.272740 1 U dyz + 108 0.028135 -1.159584 1 U dxy 37 0.116337 -0.639847 1 U dyz + 102 -0.014845 0.611823 1 U dxy 110 0.599810 0.048157 1 U dyy + 107 -0.559774 0.020022 1 U dxx 35 -0.519737 0.088202 1 U dxz + 31 -0.061382 0.337598 1 U dyz 104 -0.316474 -0.025409 1 U dyy + 96 -0.007260 0.299228 1 U dxy 101 0.295349 -0.010564 1 U dxx Vector 44 Occ=0.000000D+00 E=-9.957587D-01 - MO Center= -6.2D-14, 6.7D-14, 2.4D-14, r^2= 2.2D+00 + MO Center= -8.9D-15, 1.1D-14, 1.1D-14, r^2= 1.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 0.483975 0.991185 1 U dxy 109 0.761393 -0.183287 1 U dxz - 33 -0.584193 0.222421 1 U dxx 28 -0.255356 -0.522972 1 U dxy - 36 0.406992 -0.261554 1 U dyy 103 -0.401728 0.096706 1 U dxz - 111 -0.300688 -0.229792 1 U dyz 27 0.308233 -0.117354 1 U dxx - 22 -0.124889 -0.255773 1 U dxy 40 0.122039 0.249937 1 U dxy + 111 -1.104849 0.067716 1 U dyz 109 -0.083586 0.851882 1 U dxz + 38 -0.005290 0.652243 1 U dzz 105 0.582944 -0.035728 1 U dyz + 36 -0.073006 -0.452605 1 U dyy 103 0.044102 -0.449472 1 U dxz + 32 0.002791 -0.344139 1 U dzz 34 0.252967 -0.151302 1 U dxy + 99 0.285104 -0.017474 1 U dyz 117 -0.278598 0.017075 1 U dyz Vector 45 Occ=0.000000D+00 E=-9.922824D-01 - MO Center= 3.6D-14, 2.1D-14, 1.2D-14, r^2= 1.0D+00 + MO Center= 1.2D-15, -7.4D-14, -1.0D-14, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 130 0.315199 -0.511432 1 U fxxy 132 0.528843 0.279393 1 U fxyy - 58 0.544709 0.009198 1 U fxyy 140 0.278252 -0.451483 1 U fxxy - 142 0.466853 0.246643 1 U fxyy 68 0.480860 0.008120 1 U fxyy - 136 -0.478108 -0.006569 1 U fyyz 56 -0.009198 0.466807 1 U fxxy - 57 -0.345407 -0.266063 1 U fxxz 62 0.397641 0.158644 1 U fyyz + 58 0.713453 0.011350 1 U fxyy 56 -0.011350 0.650819 1 U fxxy + 68 0.629824 0.010019 1 U fxyy 136 -0.581171 -0.008097 1 U fyyz + 66 -0.010019 0.574531 1 U fxxy 146 -0.513047 -0.007148 1 U fyyz + 132 -0.387697 0.118090 1 U fxyy 131 0.393268 0.008097 1 U fxxz + 48 -0.376634 -0.005991 1 U fxyy 62 -0.365972 0.060850 1 U fyyz Vector 46 Occ=0.000000D+00 E=-9.922824D-01 - MO Center= 7.7D-15, -1.4D-14, 2.2D-15, r^2= 1.1D+00 + MO Center= 4.8D-14, -1.7D-14, 3.3D-14, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 58 -0.618278 -0.005921 1 U fxyy 136 0.565142 0.004228 1 U fyyz - 68 -0.545805 -0.005227 1 U fxyy 130 0.271521 -0.450998 1 U fxxy - 132 0.464794 0.243409 1 U fxyy 56 0.005921 -0.510199 1 U fxxy - 146 0.498898 0.003732 1 U fyyz 140 0.239694 -0.398133 1 U fxxy - 142 0.410312 0.214877 1 U fxyy 66 0.005227 -0.450394 1 U fxxy + 132 -0.686902 0.166251 1 U fxyy 130 0.199374 0.651256 1 U fxxy + 142 -0.606385 0.146763 1 U fxyy 140 0.176004 0.574918 1 U fxxy + 62 -0.531377 0.080894 1 U fyyz 72 -0.469090 0.071412 1 U fyyz + 57 0.424439 -0.180262 1 U fxxz 67 0.374688 -0.159132 1 U fxxz + 58 -0.398878 -0.049984 1 U fxyy 56 0.049984 -0.378664 1 U fxxy Vector 47 Occ=0.000000D+00 E=-9.922824D-01 - MO Center= 1.2D-14, -2.1D-14, 3.5D-15, r^2= 3.6D-01 + MO Center= -1.8D-14, 1.2D-14, -6.2D-15, r^2= 7.2D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 137 0.694077 -0.379837 1 U fyzz 134 -0.326313 -0.717029 1 U fxzz - 147 0.612719 -0.335314 1 U fyzz 144 -0.288063 -0.632981 1 U fxzz - 62 0.331714 0.500477 1 U fyyz 57 0.197898 0.557852 1 U fxxz - 72 0.292832 0.441813 1 U fyyz 67 0.174701 0.492462 1 U fxxz - 127 -0.366405 0.200517 1 U fyzz 124 0.172261 0.378522 1 U fxzz + 134 -0.037787 -0.795968 1 U fxzz 137 0.732971 0.027838 1 U fyzz + 144 -0.033358 -0.702667 1 U fxzz 57 0.085763 0.652098 1 U fxxz + 147 0.647054 0.024575 1 U fyzz 67 0.075710 0.575661 1 U fxxz + 62 -0.078302 0.494606 1 U fyyz 72 -0.069123 0.436630 1 U fyyz + 124 0.019948 0.420194 1 U fxzz 127 -0.386937 -0.014696 1 U fyzz Vector 48 Occ=0.000000D+00 E=-9.922824D-01 - MO Center= 2.4D-14, 1.6D-15, -3.4D-14, r^2= 1.4D+00 + MO Center= 3.4D-14, 5.3D-16, -2.3D-14, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 60 0.825983 0.001053 1 U fxzz 131 0.753357 0.002633 1 U fxxz - 70 0.729163 0.000930 1 U fxzz 63 -0.001053 -0.672985 1 U fyzz - 141 0.665050 0.002324 1 U fxxz 73 -0.000930 -0.594099 1 U fyzz - 56 -0.003685 0.455106 1 U fxxy 50 -0.436039 -0.000556 1 U fxzz - 66 -0.003253 0.401759 1 U fxxy 121 -0.397699 -0.001390 1 U fxxz + 60 -0.812480 -0.005565 1 U fxzz 63 0.005565 0.739119 1 U fyzz + 70 -0.717243 -0.004913 1 U fxzz 131 -0.673555 -0.013913 1 U fxxz + 73 0.004913 0.652481 1 U fyzz 141 -0.594602 -0.012282 1 U fxxz + 136 -0.490145 0.013913 1 U fyyz 146 -0.432691 0.012282 1 U fyyz + 50 0.428910 0.002938 1 U fxzz 53 -0.002938 -0.390183 1 U fyzz Vector 49 Occ=0.000000D+00 E=-9.922824D-01 - MO Center= 1.5D-14, -2.9D-14, -3.4D-14, r^2= 7.9D-01 + MO Center= -6.1D-17, -6.3D-14, 3.4D-14, r^2= 8.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 -0.176957 1.523259 1 U fxyz 143 -0.156214 1.344706 1 U fxyz - 123 0.093416 -0.804132 1 U fxyz 63 -0.058985 0.507759 1 U fyzz - 136 -0.507759 -0.058985 1 U fyyz 56 0.058986 -0.507752 1 U fxxy - 131 0.507750 0.058985 1 U fxxz 58 -0.507749 -0.058986 1 U fxyy - 60 0.507748 0.058985 1 U fxzz 73 -0.052071 0.448241 1 U fyzz + 133 1.450439 0.315227 1 U fxyz 143 1.280422 0.278277 1 U fxyz + 123 -0.765690 -0.166409 1 U fxyz 131 0.105074 -0.483496 1 U fxxz + 136 -0.105072 0.483496 1 U fyyz 60 0.105076 -0.483486 1 U fxzz + 63 0.483486 0.105073 1 U fyzz 58 -0.105080 0.483457 1 U fxyy + 56 -0.483457 -0.105079 1 U fxxy 141 0.092758 -0.426822 1 U fxxz Vector 50 Occ=0.000000D+00 E=-9.922824D-01 - MO Center= -2.1D-14, -3.4D-14, -3.5D-14, r^2= 1.3D+00 + MO Center= 2.9D-14, -4.3D-14, 3.1D-14, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 1.092205 -1.076438 1 U fxyz 69 0.964179 -0.950261 1 U fxyz - 49 -0.576578 0.568255 1 U fxyz 62 -0.358817 -0.364072 1 U fyyz - 137 -0.364072 0.358816 1 U fyzz 57 0.358813 0.364068 1 U fxxz - 130 0.364066 -0.358811 1 U fxxy 134 -0.358811 -0.364066 1 U fxzz - 132 0.358809 0.364065 1 U fxyy 72 -0.316757 -0.321397 1 U fyyz + 59 -0.766200 -1.271251 1 U fxyz 69 -0.676388 -1.122238 1 U fxyz + 49 0.404479 0.671097 1 U fxyz 57 0.423754 -0.255402 1 U fxxz + 62 -0.423754 0.255402 1 U fyyz 134 -0.423752 0.255401 1 U fxzz + 137 0.255401 0.423752 1 U fyzz 132 0.423745 -0.255397 1 U fxyy + 130 -0.255397 -0.423745 1 U fxxy 67 0.374083 -0.225464 1 U fxxz Vector 51 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= -6.2D-15, 1.3D-14, 1.6D-14, r^2= 2.4D+00 + MO Center= -3.5D-15, -4.0D-15, -2.6D-15, r^2= 6.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 1.659271 0.166107 1 U fxyz 59 1.655122 0.165692 1 U fxyz - 49 -1.003175 -0.100426 1 U fxyz 67 0.041528 -0.414827 1 U fxxz - 72 -0.041528 0.414826 1 U fyyz 140 -0.414818 -0.041527 1 U fxxy - 142 0.041527 -0.414818 1 U fxyy 147 0.414809 0.041526 1 U fyzz - 144 -0.041526 0.414808 1 U fxzz 57 0.041424 -0.413790 1 U fxxz + 143 0.755343 -1.466901 1 U fxyz 133 0.753454 -1.463233 1 U fxyz + 123 -0.456671 0.886870 1 U fxyz 66 0.188839 -0.366731 1 U fxxy + 70 0.366729 0.188837 1 U fxzz 73 -0.188837 0.366726 1 U fyzz + 146 -0.366724 -0.188835 1 U fyyz 141 0.366721 0.188835 1 U fxxz + 68 -0.366719 -0.188832 1 U fxyy 56 0.188367 -0.365814 1 U fxxy Vector 52 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= 4.8D-15, -1.1D-16, 8.5D-15, r^2= 6.1D-01 + MO Center= -2.1D-14, -5.4D-15, 1.8D-15, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 -0.099454 -1.664597 1 U fxyz 133 -0.099205 -1.660434 1 U fxyz - 123 0.060129 1.006395 1 U fxyz 146 -0.416159 0.024864 1 U fyyz - 141 0.416153 -0.024864 1 U fxxz 68 -0.416151 0.024864 1 U fxyy - 66 -0.024863 -0.416148 1 U fxxy 70 0.416145 -0.024863 1 U fxzz - 73 0.024863 0.416139 1 U fyzz 136 -0.415119 0.024802 1 U fyyz + 69 -1.278696 1.042727 1 U fxyz 59 -1.275498 1.040119 1 U fxyz + 49 0.773084 -0.630420 1 U fxyz 144 -0.260683 -0.319676 1 U fxzz + 142 0.260683 0.319676 1 U fxyy 147 -0.319675 0.260682 1 U fyzz + 72 -0.260681 -0.319673 1 U fyyz 140 0.319672 -0.260681 1 U fxxy + 67 0.260680 0.319672 1 U fxxz 134 -0.260031 -0.318877 1 U fxzz Vector 53 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= -1.3D-14, 3.7D-15, 1.6D-14, r^2= 1.6D+00 + MO Center= -3.5D-15, 1.7D-14, 4.9D-14, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 70 -0.832655 -0.016691 1 U fxzz 141 0.832649 0.016691 1 U fxxz - 60 -0.830573 -0.016649 1 U fxzz 131 0.830567 0.016649 1 U fxxz - 50 0.503413 0.010091 1 U fxzz 121 -0.503409 -0.010091 1 U fxxz - 73 0.016691 -0.463958 1 U fyzz 146 -0.463952 -0.016691 1 U fyyz - 63 0.016649 -0.462798 1 U fyzz 136 -0.462792 -0.016649 1 U fyyz + 140 0.035095 0.804244 1 U fxxy 142 0.804243 -0.035095 1 U fxyy + 130 0.035007 0.802233 1 U fxxy 132 0.802231 -0.035007 1 U fxyy + 147 -0.099076 -0.573324 1 U fyzz 72 -0.573323 0.099076 1 U fyyz + 137 -0.098828 -0.571890 1 U fyzz 62 -0.571889 0.098829 1 U fyyz + 120 -0.021218 -0.486236 1 U fxxy 122 -0.486235 0.021218 1 U fxyy Vector 54 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= 4.8D-16, 1.9D-15, 1.3D-15, r^2= 1.1D+00 + MO Center= -7.4D-15, 1.5D-14, -3.9D-15, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 142 0.799425 0.070203 1 U fxyy 140 -0.070202 0.799422 1 U fxxy - 132 0.797426 0.070027 1 U fxyy 130 -0.070027 0.797423 1 U fxxy - 144 -0.597512 -0.058012 1 U fxzz 67 -0.597509 -0.058012 1 U fxxz - 134 -0.596018 -0.057867 1 U fxzz 57 -0.596015 -0.057867 1 U fxxz - 122 -0.483323 -0.042444 1 U fxyy 120 0.042443 -0.483321 1 U fxxy + 68 0.834060 0.000000 1 U fxyy 66 0.000001 -0.834056 1 U fxxy + 58 0.831974 0.000000 1 U fxyy 56 0.000001 -0.831971 1 U fxxy + 48 -0.504263 0.000000 1 U fxyy 46 -0.000001 0.504260 1 U fxxy + 70 -0.451040 -0.001170 1 U fxzz 141 0.451037 0.001171 1 U fxxz + 60 -0.449912 -0.001167 1 U fxzz 131 0.449909 0.001168 1 U fxxz Vector 55 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= 2.8D-16, 8.0D-15, -1.6D-15, r^2= 1.3D+00 + MO Center= -3.4D-15, 5.9D-15, -2.9D-14, r^2= 6.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 66 0.000000 -0.748990 1 U fxxy 68 0.748984 0.000000 1 U fxyy - 56 0.000000 -0.747117 1 U fxxy 58 0.747111 0.000000 1 U fxyy - 73 -0.008074 0.693800 1 U fyzz 146 0.693794 0.008074 1 U fyyz - 63 -0.008054 0.692065 1 U fyzz 136 0.692059 0.008054 1 U fyyz - 46 0.000000 0.452830 1 U fxxy 48 -0.452827 0.000000 1 U fxyy + 67 -0.524291 0.604189 1 U fxxz 144 -0.524290 0.604188 1 U fxzz + 57 -0.522980 0.602679 1 U fxxz 134 -0.522979 0.602677 1 U fxzz + 72 0.332305 -0.497088 1 U fyyz 147 0.497086 0.332304 1 U fyzz + 62 0.331474 -0.495845 1 U fyyz 137 0.495843 0.331473 1 U fyzz + 47 0.316980 -0.365286 1 U fxxz 124 0.316979 -0.365284 1 U fxzz Vector 56 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= -1.9D-14, -1.4D-15, 1.1D-14, r^2= 1.8D+00 + MO Center= 4.1D-14, -2.7D-15, -5.2D-15, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 147 -0.023128 -0.809597 1 U fyzz 72 -0.809587 0.023128 1 U fyyz - 137 -0.023070 -0.807572 1 U fyzz 62 -0.807562 0.023070 1 U fyyz - 144 0.579962 -0.011300 1 U fxzz 67 0.579951 -0.011300 1 U fxxz - 134 0.578511 -0.011272 1 U fxzz 57 0.578501 -0.011272 1 U fxxz - 127 0.013983 0.489472 1 U fyzz 52 0.489466 -0.013983 1 U fyyz + 146 0.740296 0.034256 1 U fyyz 73 -0.034256 0.740293 1 U fyzz + 136 0.738445 0.034171 1 U fyyz 63 -0.034170 0.738442 1 U fyzz + 141 -0.701509 -0.034256 1 U fxxz 70 0.701506 0.034256 1 U fxzz + 131 -0.699755 -0.034171 1 U fxxz 60 0.699752 0.034170 1 U fxzz + 126 -0.447574 -0.020711 1 U fyyz 53 0.020711 -0.447572 1 U fyzz Vector 57 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= 7.1D-15, 5.0D-16, 9.4D-15, r^2= 1.4D+00 + MO Center= 5.6D-15, 1.8D-14, 1.6D-14, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 141 0.493133 0.000000 1 U fxxz 70 -0.493130 0.000000 1 U fxzz - 73 0.000000 0.493095 1 U fyzz 146 0.493092 0.000000 1 U fyyz - 68 -0.493073 -0.000001 1 U fxyy 66 -0.000001 0.493071 1 U fxxy - 131 0.491900 0.000000 1 U fxxz 60 -0.491897 0.000000 1 U fxzz - 63 0.000000 0.491862 1 U fyzz 136 0.491859 0.000000 1 U fyyz + 72 -0.439741 -0.224406 1 U fyyz 147 0.224406 -0.439740 1 U fyzz + 144 -0.439738 -0.224400 1 U fxzz 67 -0.439738 -0.224400 1 U fxxz + 140 0.224400 -0.439735 1 U fxxy 142 -0.439735 -0.224400 1 U fxyy + 62 -0.438641 -0.223845 1 U fyyz 137 0.223845 -0.438641 1 U fyzz + 134 -0.438639 -0.223839 1 U fxzz 57 -0.438639 -0.223839 1 U fxxz Vector 58 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= -7.7D-15, -2.9D-15, 2.5D-14, r^2= 3.3D-01 + MO Center= -4.7D-15, -8.0D-16, 5.1D-15, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 144 0.237911 -0.431935 1 U fxzz 67 0.237911 -0.431934 1 U fxxz - 72 0.237903 -0.431914 1 U fyyz 147 0.431914 0.237903 1 U fyzz - 140 0.431894 0.237887 1 U fxxy 142 0.237887 -0.431894 1 U fxyy - 134 0.237316 -0.430855 1 U fxzz 57 0.237316 -0.430854 1 U fxxz - 62 0.237309 -0.430834 1 U fyyz 137 0.430834 0.237308 1 U fyzz + 141 0.493720 0.000001 1 U fxxz 70 -0.493715 0.000000 1 U fxzz + 73 0.000000 0.493693 1 U fyzz 146 0.493688 -0.000001 1 U fyyz + 68 -0.493653 -0.000001 1 U fxyy 66 0.000000 0.493647 1 U fxxy + 131 0.492486 0.000001 1 U fxxz 60 -0.492480 0.000000 1 U fxzz + 63 0.000000 0.492459 1 U fyzz 136 0.492453 -0.000001 1 U fyyz Vector 59 Occ=0.000000D+00 E=-9.648166D-01 - MO Center= 2.0D-14, -8.4D-15, -1.4D-14, r^2= 1.6D+00 + MO Center= 5.7D-16, 1.2D-14, -1.0D-14, r^2= 1.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 -0.849411 -0.432109 1 U dxy 109 0.432111 -0.849408 1 U dxz - 111 -0.849402 -0.432082 1 U dyz 28 0.548937 0.279253 1 U dxy - 103 -0.279255 0.548935 1 U dxz 105 0.548931 0.279235 1 U dyz - 40 -0.307278 -0.156317 1 U dxy 115 0.156318 -0.307277 1 U dxz - 117 -0.307274 -0.156307 1 U dyz 108 0.146699 -0.220669 1 U dxy + 35 0.910805 0.383687 1 U dxz 108 0.383692 -0.910770 1 U dxy + 37 -0.383694 0.910764 1 U dyz 29 -0.588613 -0.247960 1 U dxz + 102 -0.247963 0.588590 1 U dxy 31 0.247965 -0.588586 1 U dyz + 41 0.329487 0.138800 1 U dxz 114 0.138802 -0.329474 1 U dxy + 43 -0.138803 0.329472 1 U dyz 23 -0.217472 -0.091613 1 U dxz Vector 60 Occ=0.000000D+00 E=-9.648166D-01 - MO Center= 3.6D-15, -5.7D-15, -6.9D-15, r^2= 1.9D+00 + MO Center= 2.8D-15, -2.8D-15, -9.7D-15, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 0.790820 0.531811 1 U dxz 108 0.531807 -0.790812 1 U dxy - 37 -0.531798 0.790808 1 U dyz 29 -0.511072 -0.343686 1 U dxz - 102 -0.343684 0.511067 1 U dxy 31 0.343678 -0.511065 1 U dyz - 41 0.286082 0.192385 1 U dxz 114 0.192383 -0.286079 1 U dxy - 43 -0.192380 0.286078 1 U dyz 34 0.235539 0.121393 1 U dxy + 111 -0.786416 -0.598615 1 U dyz 34 -0.786426 -0.598562 1 U dxy + 109 0.598566 -0.786385 1 U dxz 105 0.508226 0.386858 1 U dyz + 28 0.508232 0.386824 1 U dxy 103 -0.386827 0.508206 1 U dxz + 117 -0.284489 -0.216551 1 U dyz 40 -0.284493 -0.216532 1 U dxy + 115 0.216534 -0.284478 1 U dxz 99 0.187772 0.142931 1 U dyz Vector 61 Occ=0.000000D+00 E=-9.648166D-01 - MO Center= 1.5D-14, 1.5D-15, -1.0D-14, r^2= 9.9D-01 + MO Center= 4.6D-15, -1.1D-14, 1.9D-14, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 -0.108826 0.802196 1 U dxy 107 -0.747954 -0.107030 1 U dxx - 35 0.693713 0.105233 1 U dxz 102 0.070330 -0.518424 1 U dxy - 101 0.483370 0.069169 1 U dxx 110 0.455340 0.056212 1 U dyy - 29 -0.448316 -0.068007 1 U dxz 112 0.292615 0.050818 1 U dzz - 104 -0.294266 -0.036327 1 U dyy 114 -0.039368 0.290197 1 U dxy + 34 -0.425965 0.492408 1 U dxy 33 0.462976 0.367273 1 U dxx + 37 0.081427 0.539635 1 U dyz 109 0.433545 0.308581 1 U dxz + 28 0.275282 -0.318222 1 U dxy 112 -0.405297 0.080594 1 U dzz + 110 0.404102 -0.041556 1 U dyy 36 -0.275637 -0.271689 1 U dyy + 27 -0.299201 -0.237353 1 U dxx 31 -0.052623 -0.348742 1 U dyz Vector 62 Occ=0.000000D+00 E=-9.648166D-01 - MO Center= 5.2D-15, -1.1D-14, 2.8D-15, r^2= 3.0D+00 + MO Center= 2.3D-15, -9.2D-15, 4.5D-15, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 0.321030 0.769877 1 U dyz 38 -0.688392 0.285102 1 U dzz - 109 0.606906 -0.249173 1 U dxz 105 -0.207468 -0.497538 1 U dyz - 36 0.466416 -0.196410 1 U dyy 32 0.444877 -0.184249 1 U dzz - 103 -0.392217 0.161030 1 U dxz 30 -0.301424 0.126931 1 U dyy - 117 0.116134 0.278506 1 U dyz 44 -0.249028 0.103137 1 U dzz + 37 -0.031424 -0.667219 1 U dyz 112 0.601965 -0.031760 1 U dzz + 35 0.536710 -0.032096 1 U dxz 34 -0.376873 0.313021 1 U dxy + 33 0.316235 0.315570 1 U dxx 31 0.020308 0.431194 1 U dyz + 109 0.319449 0.254266 1 U dxz 110 -0.398863 0.015384 1 U dyy + 106 -0.389023 0.020525 1 U dzz 29 -0.346852 0.020743 1 U dxz Vector 63 Occ=0.000000D+00 E=-9.648166D-01 - MO Center= -1.1D-15, 3.2D-16, -1.0D-14, r^2= 5.7D-01 + MO Center= -5.9D-15, -5.7D-15, -2.5D-14, r^2= 2.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -0.026740 0.869929 1 U dyz 112 -0.693841 -0.027452 1 U dzz - 110 0.611042 0.012663 1 U dyy 31 0.017281 -0.562197 1 U dyz - 35 -0.517752 -0.028164 1 U dxz 106 0.448399 0.017741 1 U dzz - 104 -0.394890 -0.008183 1 U dyy 108 0.001415 0.352156 1 U dxy - 29 0.334601 0.018201 1 U dxz 43 -0.009673 0.314700 1 U dyz + 111 -0.235260 -0.722069 1 U dyz 38 0.607893 -0.213937 1 U dzz + 109 -0.493716 0.192614 1 U dxz 36 -0.475254 0.138997 1 U dyy + 105 0.152038 0.466642 1 U dyz 32 -0.392854 0.138258 1 U dzz + 108 0.016721 0.387817 1 U dxy 107 -0.358181 0.017835 1 U dxx + 103 0.319067 -0.124478 1 U dxz 35 0.328545 -0.018950 1 U dxz Vector 64 Occ=0.000000D+00 E=-9.648166D-01 - MO Center= 3.2D-15, -1.0D-14, 2.6D-15, r^2= 1.5D+00 + MO Center= 1.3D-14, -3.7D-15, 6.7D-15, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 0.857277 0.028001 1 U dxy 33 0.030518 -0.720107 1 U dxx - 109 0.033034 -0.582938 1 U dxz 36 -0.011480 0.565824 1 U dyy - 28 -0.554020 -0.018096 1 U dxy 27 -0.019722 0.465374 1 U dxx - 103 -0.021348 0.376727 1 U dxz 30 0.007419 -0.365667 1 U dyy - 40 0.310123 0.010130 1 U dxy 111 -0.274371 0.005041 1 U dyz + 108 -0.016724 0.736628 1 U dxy 107 -0.644508 0.001432 1 U dxx + 35 0.552387 -0.019589 1 U dxz 102 0.010808 -0.476051 1 U dxy + 110 0.460402 0.026505 1 U dyy 111 0.076968 0.409489 1 U dyz + 101 0.416517 -0.000926 1 U dxx 29 -0.356984 0.012660 1 U dxz + 36 0.325867 0.000587 1 U dyy 38 -0.288372 0.116063 1 U dzz Vector 65 Occ=0.000000D+00 E=-9.430484D-01 - MO Center= 1.5D-16, 3.9D-15, -9.1D-17, r^2= 6.9D+00 + MO Center= -8.7D-16, 5.9D-15, -2.6D-15, r^2= 6.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -3.810589 1.014286 1 U s 30 0.862700 -0.229630 1 U dyy - 27 0.862700 -0.229630 1 U dxx 32 0.862700 -0.229630 1 U dzz - 38 0.729978 -0.194302 1 U dzz 33 0.729978 -0.194302 1 U dxx - 36 0.729978 -0.194302 1 U dyy 1 -0.475486 0.126563 1 U s - 5 -0.161751 0.043054 1 U s + 4 3.579915 -1.605506 1 U s 27 -0.810476 0.363479 1 U dxx + 32 -0.810476 0.363479 1 U dzz 30 -0.810476 0.363479 1 U dyy + 36 -0.685789 0.307560 1 U dyy 38 -0.685789 0.307560 1 U dzz + 33 -0.685789 0.307560 1 U dxx 1 0.446702 -0.200335 1 U s + 78 -0.400523 0.009646 1 U s 5 0.151959 -0.068150 1 U s Vector 66 Occ=0.000000D+00 E=-9.430484D-01 - MO Center= 2.3D-17, -3.0D-17, 8.0D-17, r^2= 2.0D-03 + MO Center= 3.0D-16, 1.8D-16, 1.8D-16, r^2= 6.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 3.943034 -0.043053 1 U s 101 -0.892684 0.009747 1 U dxx - 106 -0.892684 0.009747 1 U dzz 104 -0.892684 0.009747 1 U dyy - 110 -0.755350 0.008248 1 U dyy 112 -0.755350 0.008248 1 U dzz - 107 -0.755350 0.008248 1 U dxx 75 0.492012 -0.005372 1 U s - 79 0.167373 -0.001828 1 U s + 78 3.921232 -0.131831 1 U s 101 -0.887749 0.029846 1 U dxx + 104 -0.887749 0.029846 1 U dyy 106 -0.887749 0.029846 1 U dzz + 112 -0.751174 0.025254 1 U dzz 107 -0.751174 0.025254 1 U dxx + 110 -0.751174 0.025254 1 U dyy 75 0.489292 -0.016450 1 U s + 4 0.363980 -0.167420 1 U s 79 0.166447 -0.005596 1 U s Vector 67 Occ=0.000000D+00 E=-8.536532D-01 - MO Center= 1.9D-18, 3.3D-18, 8.9D-19, r^2= 1.9D-05 + MO Center= 4.4D-15, 1.2D-15, 3.8D-16, r^2= 2.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 -1.677332 0.003045 1 U py 17 0.003045 1.677332 1 U pz - 89 0.003045 1.677332 1 U px 145 0.990880 -0.001799 1 U fyyy - 139 -0.001799 -0.990880 1 U fxxx 74 -0.001799 -0.990880 1 U fzzz - 147 0.990880 -0.001799 1 U fyzz 140 0.990880 -0.001799 1 U fxxy - 72 -0.001799 -0.990880 1 U fyyz 67 -0.001799 -0.990880 1 U fxxz + 91 1.677334 0.000000 1 U pz 16 0.000000 1.677334 1 U py + 15 -1.677334 0.000000 1 U px 148 -0.990881 0.000000 1 U fzzz + 71 0.000000 -0.990881 1 U fyyy 65 0.990881 0.000000 1 U fxxx + 146 -0.990881 0.000000 1 U fyyz 141 -0.990881 0.000000 1 U fxxz + 73 0.000000 -0.990881 1 U fyzz 68 0.990881 0.000000 1 U fxyy Vector 68 Occ=0.000000D+00 E=-8.536532D-01 - MO Center= 4.8D-15, 9.5D-16, 4.6D-16, r^2= 2.8D+00 + MO Center= -7.9D-17, -4.3D-16, 5.3D-16, r^2= 2.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 1.677334 1 U py 15 -1.677334 0.000000 1 U px - 91 1.677334 0.000000 1 U pz 71 0.000000 -0.990881 1 U fyyy - 65 0.990881 0.000000 1 U fxxx 148 -0.990881 0.000000 1 U fzzz - 73 0.000000 -0.990881 1 U fyzz 66 0.000000 -0.990881 1 U fxxy - 70 0.990881 0.000000 1 U fxzz 68 0.990881 0.000000 1 U fxyy + 17 -1.623170 -0.422809 1 U pz 90 0.422809 -1.623170 1 U py + 89 -1.623170 -0.422809 1 U px 74 0.958884 0.249773 1 U fzzz + 145 -0.249773 0.958884 1 U fyyy 139 0.958884 0.249773 1 U fxxx + 72 0.958884 0.249773 1 U fyyz 67 0.958884 0.249773 1 U fxxz + 147 -0.249773 0.958884 1 U fyzz 140 -0.249773 0.958884 1 U fxxy Vector 69 Occ=0.000000D+00 E=-7.842504D-01 - MO Center= -1.1D-17, 4.6D-17, 1.2D-16, r^2= 4.5D-02 + MO Center= 1.2D-16, -2.2D-16, 2.2D-16, r^2= 1.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 -2.419861 0.292085 1 U py 89 -0.093300 -2.338459 1 U px - 147 1.217599 -0.146968 1 U fyzz 145 1.217599 -0.146968 1 U fyyy - 140 1.217599 -0.146968 1 U fxxy 144 0.046946 1.176640 1 U fxzz - 139 0.046946 1.176640 1 U fxxx 142 0.046946 1.176639 1 U fxyy - 93 0.531376 -0.064139 1 U py 92 0.020488 0.513501 1 U px + 17 -0.390657 -2.560050 1 U pz 89 0.164464 2.112760 1 U px + 72 0.196566 1.288137 1 U fyyz 67 0.196566 1.288137 1 U fxxz + 74 0.196566 1.288137 1 U fzzz 142 -0.082753 -1.063075 1 U fxyy + 139 -0.082753 -1.063075 1 U fxxx 144 -0.082753 -1.063075 1 U fxzz + 20 0.085784 0.562160 1 U pz 90 -0.447290 0.226193 1 U py Vector 70 Occ=0.000000D+00 E=-7.842504D-01 - MO Center= 1.4D-15, 2.0D-15, 1.0D-15, r^2= 6.3D+00 + MO Center= 6.8D-15, 1.8D-15, 2.0D-15, r^2= 6.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 -2.583602 0.610364 1 U px 16 -0.610364 -1.867514 1 U py - 70 1.299988 -0.307116 1 U fxzz 68 1.299988 -0.307116 1 U fxyy - 65 1.299988 -0.307116 1 U fxxx 73 0.307116 0.939675 1 U fyzz - 71 0.307116 0.939675 1 U fyyy 66 0.307116 0.939675 1 U fxxy - 91 -0.716087 0.000000 1 U pz 18 0.567332 -0.134029 1 U px + 15 -2.721882 0.278078 1 U px 91 -1.665064 0.000000 1 U pz + 68 1.369566 -0.139920 1 U fxyy 70 1.369566 -0.139920 1 U fxzz + 65 1.369566 -0.139920 1 U fxxx 16 -0.278078 -1.056819 1 U py + 146 0.837808 0.000000 1 U fyyz 148 0.837808 0.000000 1 U fzzz + 141 0.837808 0.000000 1 U fxxz 18 0.597697 -0.061063 1 U px Vector 71 Occ=0.000000D+00 E=-7.842504D-01 - MO Center= 7.3D-16, -6.9D-16, -1.3D-15, r^2= 1.4D+00 + MO Center= -2.8D-16, -2.0D-16, -3.1D-17, r^2= 1.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 1.259782 2.447363 1 U pz 89 -0.524448 -1.379666 1 U px - 72 -0.633883 -1.231437 1 U fyyz 67 -0.633883 -1.231437 1 U fxxz - 74 -0.633883 -1.231437 1 U fzzz 90 1.067698 -0.735334 1 U py - 142 0.263886 0.694205 1 U fxyy 139 0.263886 0.694205 1 U fxxx - 144 0.263886 0.694205 1 U fxzz 140 -0.537232 0.369997 1 U fxxy + 16 -0.209778 -2.529538 1 U py 91 2.209955 0.000000 1 U pz + 66 0.105554 1.272785 1 U fxxy 73 0.105554 1.272785 1 U fyzz + 71 0.105554 1.272785 1 U fyyy 141 -1.111980 0.000000 1 U fxxz + 148 -1.111980 0.000000 1 U fzzz 146 -1.111980 0.000000 1 U fyyz + 19 0.046065 0.555460 1 U py 94 -0.485283 0.000000 1 U pz Vector 72 Occ=0.000000D+00 E=-7.842504D-01 - MO Center= -8.4D-18, -1.1D-18, 8.3D-17, r^2= 5.1D-01 + MO Center= -2.0D-16, -9.9D-17, -2.8D-16, r^2= 3.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 -2.672545 0.000000 1 U pz 16 0.162183 1.933474 1 U py - 141 1.344741 0.000000 1 U fxxz 146 1.344741 0.000000 1 U fyyz - 148 1.344741 0.000000 1 U fzzz 66 -0.081605 -0.972864 1 U fxxy - 71 -0.081605 -0.972864 1 U fyyy 73 -0.081605 -0.972864 1 U fyzz - 15 -0.739071 -0.162183 1 U px 94 0.586863 0.000000 1 U pz + 90 -2.387645 1.304245 1 U py 89 -0.713946 -1.621732 1 U px + 147 1.201388 -0.656255 1 U fyzz 140 1.201388 -0.656255 1 U fxxy + 145 1.201388 -0.656255 1 U fyyy 17 -0.590299 -0.765913 1 U pz + 144 0.359235 0.816005 1 U fxzz 139 0.359235 0.816005 1 U fxxx + 142 0.359235 0.816005 1 U fxyy 93 0.524302 -0.286398 1 U py Vector 73 Occ=0.000000D+00 E=-6.359587D-01 - MO Center= 2.0D-16, 4.5D-15, -1.8D-16, r^2= 3.2D+00 + MO Center= -1.3D-15, 4.4D-15, -6.4D-15, r^2= 2.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 1.019077 1.237459 1 U dxz 41 -0.896032 -1.088046 1 U dxz - 37 1.182728 -0.693849 1 U dyz 43 -1.039923 0.610072 1 U dyz - 112 -0.570976 -0.806729 1 U dzz 118 0.502035 0.709323 1 U dzz - 111 0.832609 -0.147399 1 U dyz 117 -0.732078 0.129602 1 U dyz - 107 0.448102 0.430730 1 U dxx 113 -0.393997 -0.378723 1 U dxx + 37 -1.223372 1.241443 1 U dyz 43 1.075659 -1.091548 1 U dyz + 35 -0.697226 -0.708334 1 U dxz 112 0.646223 0.643902 1 U dzz + 41 0.613042 0.622809 1 U dxz 110 -0.595220 -0.579470 1 U dyy + 111 0.743760 -0.342265 1 U dyz 118 -0.568197 -0.566156 1 U dzz + 108 -0.515037 0.544217 1 U dxy 116 0.523352 0.509503 1 U dyy Vector 74 Occ=0.000000D+00 E=-6.359587D-01 - MO Center= -4.1D-16, 3.0D-15, 6.3D-15, r^2= 8.7D-01 + MO Center= -1.6D-15, 2.7D-15, 3.5D-15, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 1.588639 -0.283188 1 U dyz 117 -1.396823 0.248995 1 U dyz - 109 -0.258884 -1.362461 1 U dxz 115 0.227626 1.197954 1 U dxz - 38 -0.180691 -0.983700 1 U dzz 44 0.158874 0.864926 1 U dzz - 37 -0.596053 0.435421 1 U dyz 35 -0.426190 -0.590648 1 U dxz - 43 0.524084 -0.382848 1 U dyz 41 0.374731 0.519332 1 U dxz + 111 -1.433759 0.799122 1 U dyz 117 1.260644 -0.702634 1 U dyz + 109 0.607358 1.229506 1 U dxz 115 -0.534024 -1.081053 1 U dxz + 38 0.468827 0.887755 1 U dzz 44 -0.412219 -0.780566 1 U dzz + 37 -0.567203 0.564063 1 U dyz 43 0.498717 -0.495957 1 U dyz + 36 -0.330296 -0.546004 1 U dyy 42 0.290415 0.480078 1 U dyy Vector 75 Occ=0.000000D+00 E=-6.359587D-01 - MO Center= -2.1D-16, 1.9D-16, -3.5D-16, r^2= 1.2D+00 + MO Center= 9.4D-15, -9.2D-16, -1.1D-15, r^2= 4.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 0.700436 -1.776051 1 U dxy 114 -0.615864 1.561607 1 U dxy - 37 0.589832 -0.993354 1 U dyz 110 0.923135 0.430089 1 U dyy - 43 -0.518614 0.873415 1 U dyz 116 -0.811674 -0.378159 1 U dyy - 107 -0.852916 -0.270347 1 U dxx 35 -0.782697 -0.110605 1 U dxz - 113 0.749933 0.237705 1 U dxx 41 0.688192 0.097250 1 U dxz + 34 1.814272 0.455368 1 U dxy 40 -1.595213 -0.400385 1 U dxy + 109 0.290128 -1.247559 1 U dxz 115 -0.255098 1.096926 1 U dxz + 33 -0.248499 1.020610 1 U dxx 39 0.218494 -0.897380 1 U dxx + 36 0.206869 -0.793662 1 U dyy 42 -0.181891 0.697833 1 U dyy + 111 -0.566713 -0.165239 1 U dyz 28 -0.566613 -0.142215 1 U dxy Vector 76 Occ=0.000000D+00 E=-6.359587D-01 - MO Center= 7.3D-15, 2.6D-15, 1.5D-15, r^2= 4.6D+00 + MO Center= -4.9D-16, 3.5D-16, -2.3D-15, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 1.817550 -0.554954 1 U dxy 40 -1.598095 0.487947 1 U dxy - 109 -0.369823 -1.182687 1 U dxz 115 0.325169 1.039886 1 U dxz - 33 0.308259 1.000079 1 U dxx 39 -0.271039 -0.879327 1 U dxx - 36 -0.246695 -0.817471 1 U dyy 42 0.216908 0.718768 1 U dyy - 111 -0.634863 0.185131 1 U dyz 28 -0.567637 0.173317 1 U dxy + 108 -1.031249 1.332600 1 U dxy 35 1.283730 1.031769 1 U dxz + 114 0.906734 -1.171699 1 U dxy 41 -1.128729 -0.907191 1 U dxz + 107 0.872110 0.687673 1 U dxx 113 -0.766810 -0.604642 1 U dxx + 110 -0.460490 -0.343576 1 U dyy 112 -0.411620 -0.344096 1 U dzz + 102 0.322068 -0.416183 1 U dxy 29 -0.400920 -0.322230 1 U dxz Vector 77 Occ=0.000000D+00 E=-6.197351D-01 - MO Center= -3.2D-16, 5.7D-16, -3.5D-15, r^2= 2.0D+00 + MO Center= -5.8D-15, -8.0D-16, -1.1D-15, r^2= 4.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 2.690254 7.338158 1 U s 5 -0.725567 -1.979117 1 U s - 27 -0.373701 -1.019337 1 U dxx 30 -0.373701 -1.019337 1 U dyy - 32 -0.373701 -1.019337 1 U dzz 38 -0.366911 -1.000816 1 U dzz - 33 -0.366911 -1.000816 1 U dxx 36 -0.366911 -1.000816 1 U dyy - 3 -0.311066 -0.848491 1 U s 42 -0.156242 -0.426179 1 U dyy + 78 -7.802114 0.239361 1 U s 79 2.104247 -0.064556 1 U s + 104 1.083785 -0.033249 1 U dyy 101 1.083785 -0.033249 1 U dxx + 106 1.083785 -0.033249 1 U dzz 112 1.064093 -0.032645 1 U dzz + 107 1.064093 -0.032645 1 U dxx 110 1.064093 -0.032645 1 U dyy + 77 0.902136 -0.027677 1 U s 4 -0.402998 -0.350126 1 U s Vector 78 Occ=0.000000D+00 E=-6.197351D-01 - MO Center= 6.1D-17, 1.8D-16, -7.4D-16, r^2= 3.9D-03 + MO Center= -9.6D-14, -4.0D-15, 5.8D-15, r^2= 9.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 -7.814703 -0.128243 1 U s 79 2.107642 0.034587 1 U s - 104 1.085533 0.017814 1 U dyy 106 1.085533 0.017814 1 U dzz - 101 1.085533 0.017814 1 U dxx 107 1.065810 0.017490 1 U dxx - 112 1.065810 0.017490 1 U dzz 110 1.065810 0.017490 1 U dyy - 77 0.903592 0.014828 1 U s 116 0.453856 0.007448 1 U dyy + 4 5.892054 5.119959 1 U s 5 -1.589100 -1.380864 1 U s + 30 -0.818460 -0.711209 1 U dyy 32 -0.818460 -0.711209 1 U dzz + 27 -0.818460 -0.711209 1 U dxx 33 -0.803589 -0.698286 1 U dxx + 38 -0.803589 -0.698286 1 U dzz 36 -0.803589 -0.698286 1 U dyy + 3 -0.681282 -0.592006 1 U s 78 -0.533600 0.016323 1 U s Vector 79 Occ=0.000000D+00 E=-6.178045D-01 - MO Center= -6.6D-15, 2.6D-14, 6.8D-16, r^2= 6.3D+00 + MO Center= 4.2D-15, -5.5D-16, -1.9D-14, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.490831 -1.514798 1 U dyz 38 1.353283 -0.420780 1 U dzz - 117 0.404667 1.248880 1 U dyz 109 -1.191769 0.350729 1 U dxz - 44 -1.115719 0.346913 1 U dzz 115 0.982557 -0.289160 1 U dxz - 36 -0.918736 0.315580 1 U dyy 42 0.757454 -0.260181 1 U dyy - 105 0.179037 0.552544 1 U dyz 32 -0.493629 0.153485 1 U dzz + 37 0.293438 1.605862 1 U dyz 112 -1.347179 0.255720 1 U dzz + 43 -0.241926 -1.323958 1 U dyz 118 1.110686 -0.210829 1 U dzz + 35 -1.088496 0.218002 1 U dxz 110 1.061067 -0.184816 1 U dyy + 41 0.897414 -0.179732 1 U dxz 116 -0.874800 0.152372 1 U dyy + 31 -0.107036 -0.585761 1 U dyz 108 0.076193 0.516272 1 U dxy Vector 80 Occ=0.000000D+00 E=-6.178045D-01 - MO Center= -2.9D-15, 2.5D-15, -1.7D-15, r^2= 2.5D+00 + MO Center= 5.4D-15, 6.3D-15, 8.6D-15, r^2= 5.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 1.426249 -0.359728 1 U dxz 112 1.401186 -0.353532 1 U dzz - 37 -0.347336 -1.376124 1 U dyz 41 -1.175876 0.296578 1 U dxz - 118 -1.155212 0.291470 1 U dzz 43 0.286362 1.134549 1 U dyz - 107 -0.737989 0.186014 1 U dxx 110 -0.663197 0.167517 1 U dyy - 113 0.608437 -0.153360 1 U dxx 116 0.546775 -0.138110 1 U dyy + 111 -0.510389 -1.510778 1 U dyz 38 1.221036 -0.579080 1 U dzz + 117 0.420791 1.245565 1 U dyz 109 -0.931295 0.647772 1 U dxz + 44 -1.006687 0.477425 1 U dzz 36 -1.044499 0.185497 1 U dyy + 115 0.767809 -0.534058 1 U dxz 42 0.861141 -0.152934 1 U dyy + 34 -0.139394 0.578221 1 U dxy 105 0.186171 0.551077 1 U dyz Vector 81 Occ=0.000000D+00 E=-6.178045D-01 - MO Center= 7.0D-16, -8.6D-16, 1.8D-16, r^2= 8.0D-01 + MO Center= 5.0D-14, -8.0D-15, 6.7D-16, r^2= 5.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 1.333127 -1.027402 1 U dxy 114 -1.099101 0.847044 1 U dxy - 110 -0.783569 -1.018431 1 U dyy 107 0.757753 0.981666 1 U dxx - 116 0.646016 0.839648 1 U dyy 113 -0.624732 -0.809337 1 U dxx - 37 0.703735 -0.539737 1 U dyz 35 -0.488105 -0.630204 1 U dxz - 43 -0.580196 0.444988 1 U dyz 41 0.402420 0.519574 1 U dxz + 34 -0.903432 1.276942 1 U dxy 33 1.222190 0.658622 1 U dxx + 40 0.744837 -1.052779 1 U dxy 109 1.167439 0.413812 1 U dxz + 39 -1.007639 -0.543003 1 U dxx 115 -0.962498 -0.341169 1 U dxz + 36 -0.693673 -0.695754 1 U dyy 42 0.571901 0.573617 1 U dyy + 28 0.329539 -0.465782 1 U dxy 38 -0.528518 0.037132 1 U dzz Vector 82 Occ=0.000000D+00 E=-6.178045D-01 - MO Center= 2.2D-15, 7.7D-15, -3.5D-15, r^2= 6.1D+00 + MO Center= -1.2D-15, 2.0D-16, -7.1D-15, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 -0.747857 1.463718 1 U dxy 33 1.220156 0.647201 1 U dxx - 40 0.616573 -1.206767 1 U dxy 39 -1.005961 -0.533587 1 U dxx - 109 0.976594 0.546545 1 U dxz 36 -0.975601 -0.474933 1 U dyy - 115 -0.805156 -0.450601 1 U dxz 42 0.804337 0.391560 1 U dyy - 28 0.272791 -0.533912 1 U dxy 111 0.202009 -0.487484 1 U dyz + 108 0.638462 1.461588 1 U dxy 107 -1.305308 0.578441 1 U dxx + 114 -0.526382 -1.205011 1 U dxy 35 1.149027 -0.518419 1 U dxz + 113 1.076165 -0.476897 1 U dxx 41 -0.947319 0.427412 1 U dxz + 110 0.887377 -0.379245 1 U dyy 116 -0.731601 0.312670 1 U dyy + 102 -0.232888 -0.533134 1 U dxy 101 0.476129 -0.210994 1 U dxx Vector 83 Occ=0.000000D+00 E=-6.178045D-01 - MO Center= 1.0D-15, 6.8D-17, -1.8D-15, r^2= 3.9D+00 + MO Center= -5.1D-16, -9.7D-15, 1.6D-14, r^2= 3.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 -1.340567 1.006348 1 U dxy 37 1.340454 -1.006051 1 U dyz - 35 -1.006038 -1.340225 1 U dxz 114 1.105235 -0.829687 1 U dxy - 43 -1.105141 0.829442 1 U dyz 41 0.829431 1.104953 1 U dxz - 34 -0.852683 -0.103575 1 U dxy 109 0.103370 -0.852706 1 U dxz - 111 -0.852588 -0.103473 1 U dyz 40 0.702997 0.085392 1 U dxy + 35 -0.719393 -1.188906 1 U dxz 108 -1.189143 0.718912 1 U dxy + 37 1.188987 -0.718243 1 U dyz 109 -0.414309 1.202399 1 U dxz + 34 1.201597 0.415204 1 U dxy 111 1.201748 0.413528 1 U dyz + 41 0.593105 0.980197 1 U dxz 114 0.980392 -0.592710 1 U dxy + 43 -0.980264 0.592157 1 U dyz 115 0.341578 -0.991321 1 U dxz Vector 84 Occ=0.000000D+00 E=-6.178045D-01 - MO Center= 1.6D-14, 1.0D-14, 8.3D-15, r^2= 3.8D+00 + MO Center= 1.8D-15, -8.2D-15, -5.7D-15, r^2= 3.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 -1.665474 -0.189540 1 U dxy 111 -1.665132 -0.189876 1 U dyz - 109 0.189768 -1.665134 1 U dxz 40 1.373105 0.156267 1 U dxy - 117 1.372823 0.156544 1 U dyz 115 -0.156455 1.372825 1 U dxz - 108 0.683259 -0.520676 1 U dxy 37 -0.683021 0.520757 1 U dyz - 35 0.520472 0.683124 1 U dxz 114 -0.563315 0.429273 1 U dxy + 109 -0.346768 1.345610 1 U dxz 34 1.345464 0.347061 1 U dxy + 111 1.345255 0.346596 1 U dyz 108 1.032178 -0.742547 1 U dxy + 37 -1.031958 0.742459 1 U dyz 35 0.741864 1.032250 1 U dxz + 115 0.285894 -1.109393 1 U dxz 40 -1.109272 -0.286136 1 U dxy + 117 -1.109100 -0.285752 1 U dyz 114 -0.850982 0.612195 1 U dxy Vector 85 Occ=0.000000D+00 E=-5.689409D-01 - MO Center= -1.1D-15, -1.0D-15, 7.5D-15, r^2= 1.6D+00 + MO Center= 6.7D-15, 5.7D-15, 9.2D-16, r^2= 5.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 0.760269 1.232890 1 U pz 90 -1.232890 0.760269 1 U py - 89 0.760269 1.232890 1 U px 74 -0.750681 -1.217341 1 U fzzz - 145 1.217341 -0.750681 1 U fyyy 139 -0.750681 -1.217341 1 U fxxx - 72 -0.750681 -1.217341 1 U fyyz 67 -0.750681 -1.217341 1 U fxxz - 147 1.217341 -0.750681 1 U fyzz 140 1.217341 -0.750681 1 U fxxy + 91 1.448468 0.000000 1 U pz 16 0.000000 1.448468 1 U py + 15 -1.448468 0.000000 1 U px 148 -1.430199 0.000000 1 U fzzz + 65 1.430199 0.000000 1 U fxxx 71 0.000000 -1.430199 1 U fyyy + 141 -1.430199 0.000000 1 U fxxz 68 1.430199 0.000000 1 U fxyy + 73 0.000000 -1.430199 1 U fyzz 146 -1.430199 0.000000 1 U fyyz Vector 86 Occ=0.000000D+00 E=-5.689409D-01 - MO Center= 5.2D-15, 5.2D-15, 8.3D-16, r^2= 5.6D+00 + MO Center= -1.0D-16, -8.5D-17, 2.6D-15, r^2= 2.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 -1.448457 1 U py 91 -1.448457 0.000000 1 U pz - 15 1.448457 0.000000 1 U px 71 0.000000 1.430189 1 U fyyy - 65 -1.430189 0.000000 1 U fxxx 148 1.430189 0.000000 1 U fzzz - 73 0.000000 1.430189 1 U fyzz 141 1.430189 0.000000 1 U fxxz - 66 0.000000 1.430189 1 U fxxy 70 -1.430189 0.000000 1 U fxzz + 17 -0.300181 -1.417021 1 U pz 89 -0.300181 -1.417021 1 U px + 90 1.417021 -0.300181 1 U py 74 0.296395 1.399150 1 U fzzz + 139 0.296395 1.399150 1 U fxxx 145 -1.399150 0.296395 1 U fyyy + 67 0.296395 1.399150 1 U fxxz 72 0.296395 1.399150 1 U fyyz + 142 0.296395 1.399150 1 U fxyy 144 0.296395 1.399150 1 U fxzz Vector 87 Occ=0.000000D+00 E=-5.486493D-01 - MO Center= 5.7D-17, -1.9D-15, 2.4D-15, r^2= 1.3D+00 + MO Center= 6.3D-16, -1.1D-15, -5.8D-16, r^2= 1.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 132 1.571935 -0.308281 1 U fxyy 62 1.547073 0.179607 1 U fyyz - 142 -1.466827 0.287668 1 U fxyy 72 -1.443627 -0.167597 1 U fyyz - 130 -0.658113 -1.200708 1 U fxxy 140 0.614108 1.120422 1 U fxxy - 137 0.561607 -1.138549 1 U fyzz 147 -0.524055 1.062419 1 U fyzz - 57 -0.433390 0.869889 1 U fxxz 67 0.404411 -0.811724 1 U fxxz + 132 0.656613 1.712462 1 U fxyy 130 1.602228 -0.630752 1 U fxxy + 142 -0.612709 -1.597958 1 U fxyy 140 -1.495094 0.588576 1 U fxxy + 62 0.498564 1.349166 1 U fyyz 72 -0.465227 -1.258953 1 U fyyz + 57 -0.420980 -1.018464 1 U fxxz 67 0.392831 0.950364 1 U fxxz + 135 -0.765407 0.288794 1 U fyyy 145 0.714228 -0.269484 1 U fyyy Vector 88 Occ=0.000000D+00 E=-5.486493D-01 - MO Center= -1.0D-15, -9.5D-17, 5.6D-17, r^2= 1.9D+00 + MO Center= -2.6D-15, 1.4D-16, -1.9D-15, r^2= 2.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 60 1.819054 -0.001426 1 U fxzz 70 -1.697422 0.001330 1 U fxzz - 63 0.001426 -1.641298 1 U fyzz 73 -0.001330 1.531552 1 U fyzz - 131 1.519824 -0.003564 1 U fxxz 141 -1.418200 0.003326 1 U fxxz - 136 1.075441 0.003564 1 U fyyz 146 -1.003531 -0.003326 1 U fyyz - 138 -0.865088 0.000000 1 U fzzz 148 0.807244 0.000000 1 U fzzz + 60 -1.842924 0.001609 1 U fxzz 70 1.719696 -0.001501 1 U fxzz + 63 -0.001609 1.622741 1 U fyzz 131 -1.574857 0.004023 1 U fxxz + 73 0.001501 -1.514236 1 U fyzz 141 1.469553 -0.003754 1 U fxxz + 136 -1.024392 -0.004023 1 U fyyz 146 0.955895 0.003754 1 U fyyz + 138 0.866416 0.000000 1 U fzzz 56 -0.005632 -0.818539 1 U fxxy Vector 89 Occ=0.000000D+00 E=-5.486493D-01 - MO Center= -6.0D-16, -3.7D-17, 6.3D-16, r^2= 1.3D+00 + MO Center= 1.4D-16, -1.1D-15, -5.4D-16, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 134 -1.211065 1.024718 1 U fxzz 57 0.874839 -1.274690 1 U fxxz - 144 1.130087 -0.956200 1 U fxzz 67 -0.816342 1.189457 1 U fxxz - 137 -0.446257 -1.249305 1 U fyzz 147 0.416418 1.165770 1 U fyzz - 130 1.196174 0.240626 1 U fxxy 140 -1.116192 -0.224537 1 U fxxy - 62 0.970439 0.171459 1 U fyyz 72 -0.905550 -0.159994 1 U fyyz + 134 -1.235050 -1.318609 1 U fxzz 144 1.152468 1.230440 1 U fxzz + 137 1.236449 -1.132720 1 U fyzz 147 -1.153774 1.056981 1 U fyzz + 57 1.015827 1.060848 1 U fxxz 67 -0.947903 -0.989914 1 U fxxz + 62 0.760001 0.855446 1 U fyyz 72 -0.709183 -0.798246 1 U fyyz + 64 -0.591943 -0.638765 1 U fzzz 74 0.552362 0.596054 1 U fzzz Vector 90 Occ=0.000000D+00 E=-5.486493D-01 - MO Center= -1.0D-15, 3.7D-15, -1.5D-16, r^2= 2.1D+00 + MO Center= -1.6D-14, -2.1D-14, -6.5D-16, r^2= 2.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 58 -1.832369 0.089966 1 U fxyy 68 1.709847 -0.083950 1 U fxyy - 56 -0.089966 -1.688061 1 U fxxy 66 0.083950 1.575188 1 U fxxy - 136 1.473762 -0.064262 1 U fyyz 146 -1.375218 0.059965 1 U fyyz - 131 -1.040838 0.064262 1 U fxxz 141 0.971243 -0.059965 1 U fxxz - 61 0.038557 0.826533 1 U fyyy 63 -0.025705 -0.791537 1 U fyzz + 58 -1.827348 0.020774 1 U fxyy 68 1.705162 -0.019385 1 U fxyy + 56 -0.020774 -1.639673 1 U fxxy 66 0.019385 1.530036 1 U fxxy + 136 1.519726 -0.014839 1 U fyyz 146 -1.418109 0.013847 1 U fyyz + 131 -0.956702 0.014839 1 U fxxz 141 0.892732 -0.013847 1 U fxxz + 63 -0.005936 -0.870633 1 U fyzz 61 0.008903 0.836768 1 U fyyy Vector 91 Occ=0.000000D+00 E=-5.486493D-01 - MO Center= -4.0D-15, -8.6D-15, 1.7D-15, r^2= 1.1D+00 + MO Center= -8.2D-15, -1.9D-14, 9.7D-15, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 -0.090028 -3.436238 1 U fxyz 143 0.084009 3.206474 1 U fxyz - 56 0.030009 1.145418 1 U fxxy 58 1.145417 -0.030009 1 U fxyy - 63 -0.030009 -1.145416 1 U fyzz 136 1.145413 -0.030009 1 U fyyz - 60 -1.145409 0.030009 1 U fxzz 131 -1.145408 0.030009 1 U fxxz - 66 -0.028003 -1.068830 1 U fxxy 68 -1.068828 0.028003 1 U fxyy + 133 0.391255 3.409364 1 U fxyz 143 -0.365093 -3.181397 1 U fxyz + 131 1.136462 -0.130419 1 U fxxz 60 1.136460 -0.130419 1 U fxzz + 136 -1.136459 0.130419 1 U fyyz 63 0.130419 1.136455 1 U fyzz + 58 -1.136448 0.130417 1 U fxyy 56 -0.130417 -1.136447 1 U fxxy + 141 -1.060472 0.121698 1 U fxxz 70 -1.060470 0.121698 1 U fxzz Vector 92 Occ=0.000000D+00 E=-5.486493D-01 - MO Center= 1.2D-15, -2.2D-16, -1.3D-16, r^2= 2.4D+00 + MO Center= 2.0D-15, -3.8D-16, 1.2D-15, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 3.216571 -1.212234 1 U fxyz 69 -3.001494 1.131178 1 U fxyz - 130 1.072193 -0.404079 1 U fxxy 132 0.404079 1.072193 1 U fxyy - 137 -1.072190 0.404078 1 U fyzz 134 -0.404078 -1.072190 1 U fxzz - 62 -0.404078 -1.072189 1 U fyyz 57 0.404078 1.072189 1 U fxxz - 140 -1.000500 0.377060 1 U fxxy 142 -0.377060 -1.000500 1 U fxyy + 59 0.617633 -3.375704 1 U fxyz 69 -0.576335 3.149987 1 U fxyz + 57 1.125238 0.205878 1 U fxxz 134 -1.125237 -0.205878 1 U fxzz + 62 -1.125236 -0.205878 1 U fyyz 137 -0.205878 1.125235 1 U fyzz + 132 1.125232 0.205877 1 U fxyy 130 0.205877 -1.125232 1 U fxxy + 67 -1.049999 -0.192112 1 U fxxz 144 1.049998 0.192112 1 U fxzz Vector 93 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= 2.6D-15, 2.8D-16, 1.9D-15, r^2= 1.1D+00 + MO Center= -3.9D-16, -2.6D-16, 1.7D-16, r^2= 8.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 -1.290483 -3.590117 1 U fxyz 69 1.176262 3.272356 1 U fxyz - 133 0.385581 1.205061 1 U fxyz 143 -0.351453 -1.098401 1 U fxyz - 49 0.381974 1.062649 1 U fxyz 62 0.897532 -0.322622 1 U fyyz - 57 -0.897531 0.322622 1 U fxxz 130 0.322621 0.897529 1 U fxxy - 132 -0.897529 0.322620 1 U fxyy 134 0.897526 -0.322620 1 U fxzz + 133 1.180419 3.668929 1 U fxyz 143 -1.075940 -3.344192 1 U fxyz + 123 -0.349396 -1.085977 1 U fxyz 59 -0.286163 1.103999 1 U fxyz + 69 0.260835 -1.006284 1 U fxyz 56 0.295105 0.917233 1 U fxxy + 63 -0.295105 -0.917232 1 U fyzz 60 -0.917232 0.295105 1 U fxzz + 131 -0.917232 0.295104 1 U fxxz 136 0.917231 -0.295104 1 U fyyz Vector 94 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= -6.0D-16, -1.4D-15, -1.1D-16, r^2= 8.4D-01 + MO Center= -6.0D-16, -2.3D-15, -1.2D-15, r^2= 9.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 -0.154863 -3.811864 1 U fxyz 143 0.141156 3.474475 1 U fxyz - 59 -0.096069 -1.261592 1 U fxyz 69 0.087566 1.149929 1 U fxyz - 123 0.045838 1.128285 1 U fxyz 63 0.038716 0.952966 1 U fyzz - 131 0.952966 -0.038716 1 U fxxz 58 -0.952966 0.038716 1 U fxyy - 56 -0.038716 -0.952965 1 U fxxy 60 0.952965 -0.038716 1 U fxzz + 59 0.664327 -3.796458 1 U fxyz 69 -0.605527 3.460434 1 U fxyz + 49 -0.196636 1.123725 1 U fxyz 133 0.435357 1.054119 1 U fxyz + 143 -0.396823 -0.960819 1 U fxyz 130 -0.166082 0.949115 1 U fxxy + 137 0.166082 -0.949115 1 U fyzz 134 0.949115 0.166082 1 U fxzz + 57 -0.949114 -0.166082 1 U fxxz 62 0.949114 0.166082 1 U fyyz Vector 95 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= -3.0D-17, -4.7D-17, -8.5D-17, r^2= 3.9D-02 + MO Center= 6.5D-16, -1.2D-15, 5.0D-16, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 134 0.127243 -1.970759 1 U fxzz 57 0.127242 -1.970756 1 U fxxz - 144 -0.115981 1.796328 1 U fxzz 67 -0.115980 1.796326 1 U fxxz - 132 0.082593 1.234280 1 U fxyy 130 -1.234276 0.082594 1 U fxxy - 142 -0.075283 -1.125033 1 U fxyy 140 1.125033 -0.075283 1 U fxxy - 137 -0.736486 -0.209837 1 U fyzz 62 -0.209837 0.736485 1 U fyyz + 58 2.000053 0.000001 1 U fxyy 56 0.000001 -2.000052 1 U fxxy + 68 -1.823030 -0.000001 1 U fxyy 66 -0.000001 1.823028 1 U fxxy + 136 1.163765 -0.000105 1 U fyyz 63 0.000105 1.163765 1 U fyzz + 146 -1.060763 0.000096 1 U fyyz 73 -0.000095 -1.060759 1 U fyzz + 60 -0.836303 -0.000105 1 U fxzz 131 0.836301 0.000105 1 U fxxz Vector 96 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= 4.5D-16, -7.6D-16, -7.4D-17, r^2= 2.1D+00 + MO Center= 2.7D-16, -3.1D-15, 6.7D-15, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 131 1.978452 -0.007401 1 U fxxz 60 -1.978452 0.007401 1 U fxzz - 70 1.803341 -0.006746 1 U fxzz 141 -1.803340 0.006746 1 U fxxz - 136 -1.250993 0.007401 1 U fyyz 63 -0.007401 -1.250992 1 U fyzz - 73 0.006746 1.140269 1 U fyzz 146 1.140267 -0.006746 1 U fyyz - 58 0.727441 0.000000 1 U fxyy 56 0.000000 -0.727440 1 U fxxy + 62 1.744334 -0.952953 1 U fyyz 137 0.952952 1.744334 1 U fyzz + 72 -1.589945 0.868607 1 U fyyz 147 -0.868607 -1.589944 1 U fyzz + 130 -0.292251 -1.016722 1 U fxxy 132 -1.016722 0.292251 1 U fxyy + 57 -0.727626 0.660705 1 U fxxz 134 -0.727624 0.660704 1 U fxzz + 142 0.926734 -0.266385 1 U fxyy 140 0.266383 0.926731 1 U fxxy Vector 97 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= 1.6D-17, -3.6D-16, 2.6D-15, r^2= 1.1D+00 + MO Center= -1.5D-16, 2.9D-17, -7.6D-16, r^2= 9.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 137 1.167366 -1.438218 1 U fyzz 62 -1.438216 -1.167365 1 U fyyz - 147 -1.064043 1.310921 1 U fyzz 72 1.310921 1.064042 1 U fyyz - 130 -0.856368 1.331814 1 U fxxy 132 1.331811 0.856365 1 U fxyy - 140 0.780570 -1.213935 1 U fxxy 142 -1.213934 -0.780570 1 U fxyy - 129 -0.479402 -0.389119 1 U fxxx 139 0.436969 0.354676 1 U fxxx + 134 -1.275701 1.200303 1 U fxzz 57 -1.275700 1.200303 1 U fxxz + 132 1.409332 -0.964341 1 U fxyy 130 0.964341 1.409331 1 U fxxy + 67 1.162790 -1.094065 1 U fxxz 144 1.162788 -1.094064 1 U fxzz + 140 -0.878988 -1.284593 1 U fxxy 142 -1.284592 0.878987 1 U fxyy + 135 -0.400107 -0.425241 1 U fyyy 64 0.469770 -0.321442 1 U fzzz Vector 98 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= -6.5D-16, 1.0D-16, 2.4D-17, r^2= 1.8D+00 + MO Center= -3.9D-16, -1.4D-16, -1.1D-15, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 56 -0.000001 1.873212 1 U fxxy 58 -1.873212 -0.000001 1 U fxyy - 68 1.707415 0.000001 1 U fxyy 66 0.000001 -1.707414 1 U fxxy - 63 -0.003574 -1.565557 1 U fyzz 136 -1.565556 0.003574 1 U fyyz - 146 1.426991 -0.003257 1 U fyyz 73 0.003257 1.426989 1 U fyzz - 138 0.624410 0.000000 1 U fzzz 148 -0.569141 0.000000 1 U fzzz + 131 1.825667 0.002408 1 U fxxz 60 -1.825666 -0.002408 1 U fxzz + 70 1.664078 0.002195 1 U fxzz 141 -1.664077 -0.002195 1 U fxxz + 136 -1.634017 -0.002408 1 U fyyz 63 0.002408 -1.634016 1 U fyzz + 73 -0.002195 1.489391 1 U fyzz 146 1.489390 0.002195 1 U fyyz + 61 -0.000803 0.608554 1 U fyyy 71 0.000732 -0.554688 1 U fyyy Vector 99 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= -7.0D-16, -1.6D-15, -8.4D-16, r^2= 1.6D+00 + MO Center= 8.0D-16, 6.0D-16, 1.7D-16, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 132 1.059646 0.539058 1 U fxyy 57 1.059645 0.539059 1 U fxxz - 130 -0.539058 1.059645 1 U fxxy 134 1.059645 0.539059 1 U fxzz - 137 -0.539053 1.059633 1 U fyzz 62 1.059633 0.539053 1 U fyyz - 142 -0.965856 -0.491346 1 U fxyy 67 -0.965856 -0.491347 1 U fxxz - 140 0.491346 -0.965856 1 U fxxy 144 -0.965855 -0.491347 1 U fxzz + 57 -0.955754 -0.704885 1 U fxxz 134 -0.955754 -0.704885 1 U fxzz + 137 0.704883 -0.955751 1 U fyzz 62 -0.955751 -0.704883 1 U fyyz + 132 -0.955733 -0.704869 1 U fxyy 130 0.704869 -0.955733 1 U fxxy + 67 0.871160 0.642496 1 U fxxz 144 0.871160 0.642496 1 U fxzz + 147 -0.642494 0.871157 1 U fyzz 72 0.871157 0.642494 1 U fyyz Vector 100 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= -4.6D-15, 1.7D-16, 5.4D-18, r^2= 2.0D+00 + MO Center= -3.9D-15, 1.4D-16, -8.5D-16, r^2= 2.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 56 0.000001 -1.188887 1 U fxxy 58 1.188886 0.000001 1 U fxyy - 136 -1.188874 0.000000 1 U fyyz 63 0.000000 -1.188873 1 U fyzz - 60 1.188862 0.000000 1 U fxzz 131 -1.188862 0.000000 1 U fxxz - 66 -0.000001 1.083658 1 U fxxy 68 -1.083657 -0.000001 1 U fxyy - 146 1.083646 0.000000 1 U fyyz 73 0.000000 1.083645 1 U fyzz + 58 -1.187572 -0.000001 1 U fxyy 56 -0.000001 1.187571 1 U fxxy + 63 0.000000 1.187561 1 U fyzz 136 1.187561 0.000000 1 U fyyz + 131 1.187556 0.000000 1 U fxxz 60 -1.187556 0.000000 1 U fxzz + 68 1.082459 0.000001 1 U fxyy 66 0.000001 -1.082459 1 U fxxy + 73 0.000000 -1.082450 1 U fyzz 146 -1.082449 0.000000 1 U fyyz Vector 101 Occ=0.000000D+00 E=-5.196837D-01 - MO Center= -3.7D-17, 1.1D-16, -4.0D-15, r^2= 4.1D-01 + MO Center= 8.2D-15, 3.4D-14, 1.0D-14, r^2= 8.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 0.941474 -4.195298 1 U pz 89 -1.290045 3.927636 1 U px - 74 -0.661371 2.947135 1 U fzzz 67 -0.661371 2.947135 1 U fxxz - 72 -0.661371 2.947135 1 U fyyz 139 0.906238 -2.759107 1 U fxxx - 144 0.906238 -2.759107 1 U fxzz 142 0.906237 -2.759106 1 U fxyy - 20 0.331869 -1.478841 1 U pz 92 -0.454740 1.384490 1 U px + 91 4.291190 0.000000 1 U pz 15 4.147722 -0.255791 1 U px + 148 -3.014498 0.000000 1 U fzzz 141 -3.014498 0.000000 1 U fxxz + 146 -3.014497 0.000000 1 U fyyz 65 -2.913714 0.179689 1 U fxxx + 70 -2.913714 0.179689 1 U fxzz 68 -2.913713 0.179689 1 U fxyy + 94 1.512643 0.000000 1 U pz 18 1.462071 -0.090166 1 U px Vector 102 Occ=0.000000D+00 E=-5.196837D-01 - MO Center= 4.3D-15, 8.3D-16, -1.5D-15, r^2= 7.8D-02 + MO Center= 2.2D-16, 1.3D-16, 2.6D-16, r^2= 5.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 -4.819169 -0.519620 1 U py 145 3.385396 0.365025 1 U fyyy - 140 3.385395 0.365025 1 U fxxy 147 3.385395 0.365025 1 U fyzz - 89 0.620962 -2.513748 1 U px 17 -0.101343 -2.305421 1 U pz - 142 -0.436217 1.765872 1 U fxyy 139 -0.436217 1.765871 1 U fxxx - 144 -0.436217 1.765870 1 U fxzz 93 -1.698755 -0.183166 1 U py + 17 -0.277363 4.631235 1 U pz 89 0.288385 -3.589310 1 U px + 74 0.194844 -3.253375 1 U fzzz 67 0.194844 -3.253374 1 U fxxz + 72 0.194843 -3.253374 1 U fyyz 144 -0.202586 2.521438 1 U fxzz + 139 -0.202586 2.521438 1 U fxxx 142 -0.202586 2.521437 1 U fxyy + 20 -0.097770 1.632509 1 U pz 92 0.101656 -1.265231 1 U px Vector 103 Occ=0.000000D+00 E=-5.196837D-01 - MO Center= 7.5D-14, 3.2D-14, -7.3D-15, r^2= 9.9D+00 + MO Center= 3.5D-14, 4.5D-14, 1.0D-14, r^2= 3.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 -3.794611 2.638679 1 U px 65 2.665659 -1.853634 1 U fxxx - 68 2.665659 -1.853634 1 U fxyy 70 2.665659 -1.853633 1 U fxzz - 16 -2.638679 -1.832079 1 U py 66 1.853634 1.287009 1 U fxxy - 71 1.853634 1.287009 1 U fyyy 73 1.853633 1.287008 1 U fyzz - 91 -1.962533 0.000000 1 U pz 18 -1.337599 0.930134 1 U px + 16 0.462989 4.839699 1 U py 71 -0.325243 -3.399818 1 U fyyy + 66 -0.325243 -3.399818 1 U fxxy 73 -0.325243 -3.399818 1 U fyzz + 15 2.515384 -0.462989 1 U px 91 -2.324315 0.000000 1 U pz + 68 -1.767021 0.325243 1 U fxyy 65 -1.767021 0.325243 1 U fxxx + 70 -1.767020 0.325243 1 U fxzz 19 0.163203 1.705993 1 U py Vector 104 Occ=0.000000D+00 E=-5.196837D-01 - MO Center= -1.9D-14, 1.8D-14, -2.3D-16, r^2= 1.1D+00 + MO Center= -2.3D-16, 1.2D-16, 1.5D-15, r^2= 1.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 4.465530 0.000000 1 U pz 16 -1.168106 -3.482159 1 U py - 148 -3.136969 0.000000 1 U fzzz 146 -3.136969 0.000000 1 U fyyz - 141 -3.136969 0.000000 1 U fxxz 73 0.820577 2.446166 1 U fyzz - 71 0.820577 2.446166 1 U fyyy 66 0.820577 2.446165 1 U fxxy - 94 1.574098 0.000000 1 U pz 15 0.983371 1.168106 1 U px + 90 -4.194227 -2.273101 1 U py 145 2.946383 1.596820 1 U fyyy + 140 2.946383 1.596820 1 U fxxy 147 2.946383 1.596820 1 U fyzz + 89 1.628622 -2.855725 1 U px 142 -1.144083 2.006105 1 U fxyy + 139 -1.144083 2.006105 1 U fxxx 144 -1.144083 2.006104 1 U fxzz + 93 -1.478464 -0.801267 1 U py 17 0.644480 -1.338502 1 U pz Vector 105 Occ=0.000000D+00 E=-4.298554D-01 - MO Center= 5.7D-20, -1.6D-19, 5.8D-18, r^2= 6.5D-07 + MO Center= -1.2D-18, 7.9D-18, 2.0D-16, r^2= 8.7D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 20.232545 -0.320651 1 U s 79 11.860999 -0.187977 1 U s - 77 -6.215377 0.098503 1 U s 116 -6.207209 0.098374 1 U dyy - 113 -6.207209 0.098374 1 U dxx 118 -6.207209 0.098374 1 U dzz - 112 -5.348933 0.084771 1 U dzz 107 -5.348933 0.084771 1 U dxx - 110 -5.348933 0.084771 1 U dyy 104 -2.433037 0.038559 1 U dyy + 78 20.219100 0.795790 1 U s 79 11.853117 0.466519 1 U s + 77 -6.211246 -0.244464 1 U s 113 -6.203084 -0.244143 1 U dxx + 116 -6.203084 -0.244143 1 U dyy 118 -6.203084 -0.244143 1 U dzz + 112 -5.345378 -0.210385 1 U dzz 110 -5.345378 -0.210385 1 U dyy + 107 -5.345378 -0.210385 1 U dxx 101 -2.431420 -0.095697 1 U dxx Vector 106 Occ=0.000000D+00 E=-4.298554D-01 - MO Center= -1.2D-13, -1.1D-13, -1.3D-16, r^2= 2.6D+01 + MO Center= -3.7D-14, -1.7D-14, -4.6D-15, r^2= 2.6D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -20.062887 2.634247 1 U s 5 -11.761540 1.544284 1 U s - 3 6.163258 -0.809233 1 U s 39 6.155159 -0.808169 1 U dxx - 42 6.155159 -0.808169 1 U dyy 44 6.155159 -0.808169 1 U dzz - 38 5.304080 -0.696423 1 U dzz 36 5.304080 -0.696423 1 U dyy - 33 5.304080 -0.696423 1 U dxx 27 2.412635 -0.316778 1 U dxx + 4 20.070699 -2.571446 1 U s 5 11.766119 -1.507468 1 U s + 3 -6.165658 0.789940 1 U s 39 -6.157556 0.788902 1 U dxx + 42 -6.157556 0.788902 1 U dyy 44 -6.157556 0.788902 1 U dzz + 38 -5.306145 0.679820 1 U dzz 36 -5.306145 0.679820 1 U dyy + 33 -5.306145 0.679820 1 U dxx 27 -2.413574 0.309226 1 U dxx Vector 107 Occ=0.000000D+00 E=-1.685024D-01 - MO Center= 4.9D-13, 4.4D-14, 1.8D-15, r^2= 1.1D+01 + MO Center= 7.6D-20, 1.4D-20, -1.3D-17, r^2= 2.0D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 61.631783 -49.289077 1 U s 3 -19.415587 15.527319 1 U s - 38 -17.324556 13.855049 1 U dzz 36 -17.324556 13.855049 1 U dyy - 33 -17.324556 13.855049 1 U dxx 5 9.870613 -7.893872 1 U s - 39 -8.268804 6.612850 1 U dxx 42 -8.268804 6.612850 1 U dyy - 44 -8.268804 6.612850 1 U dzz 27 -3.502592 2.801144 1 U dxx + 78 -77.709012 13.754982 1 U s 77 24.480326 -4.333171 1 U s + 110 21.843829 -3.866495 1 U dyy 112 21.843829 -3.866495 1 U dzz + 107 21.843829 -3.866495 1 U dxx 79 -12.445456 2.202924 1 U s + 118 10.425799 -1.845432 1 U dzz 116 10.425799 -1.845432 1 U dyy + 113 10.425799 -1.845432 1 U dxx 101 4.416276 -0.781709 1 U dxx Vector 108 Occ=0.000000D+00 E=-1.685024D-01 - MO Center= -1.4D-18, 7.1D-20, 8.5D-17, r^2= 5.5D-07 + MO Center= 5.2D-13, 5.3D-14, 2.3D-13, r^2= 1.1D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 78.914937 0.567904 1 U s 77 -24.860223 -0.178904 1 U s - 107 -22.182812 -0.159636 1 U dxx 112 -22.182812 -0.159636 1 U dzz - 110 -22.182812 -0.159636 1 U dyy 79 12.638590 0.090952 1 U s - 116 -10.587591 -0.076193 1 U dyy 118 -10.587591 -0.076193 1 U dzz - 113 -10.587591 -0.076193 1 U dxx 101 -4.484810 -0.032274 1 U dxx + 4 -60.611681 50.538245 1 U s 3 19.094229 -15.920839 1 U s + 36 17.037808 -14.206188 1 U dyy 38 17.037808 -14.206188 1 U dzz + 33 17.037808 -14.206188 1 U dxx 5 -9.707239 8.093932 1 U s + 44 8.131942 -6.780444 1 U dzz 39 8.131942 -6.780444 1 U dxx + 42 8.131942 -6.780444 1 U dyy 27 3.444619 -2.872136 1 U dxx Vector 109 Occ=0.000000D+00 E=-1.598997D-01 - MO Center= -4.6D-13, -1.1D-16, 8.1D-18, r^2= 3.3D+00 + MO Center= -3.3D-16, 1.4D-15, -2.2D-13, r^2= 3.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 -18.128443 1 U py 91 -18.128443 0.000000 1 U pz - 15 18.128443 0.000000 1 U px 73 0.000000 8.204395 1 U fyzz - 66 0.000000 8.204395 1 U fxxy 146 8.204395 0.000000 1 U fyyz - 141 8.204395 0.000000 1 U fxxz 68 -8.204395 0.000000 1 U fxyy - 70 -8.204395 0.000000 1 U fxzz 71 0.000000 8.204395 1 U fyyy + 17 17.502683 -4.721284 1 U pz 90 4.721284 17.502683 1 U py + 89 17.502683 -4.721284 1 U px 72 -7.921194 2.136713 1 U fyyz + 67 -7.921194 2.136713 1 U fxxz 147 -2.136713 -7.921194 1 U fyzz + 140 -2.136713 -7.921194 1 U fxxy 144 -7.921194 2.136713 1 U fxzz + 142 -7.921194 2.136713 1 U fxyy 74 -7.921194 2.136713 1 U fzzz Vector 110 Occ=0.000000D+00 E=-1.598997D-01 - MO Center= 6.9D-18, 4.6D-17, 4.4D-15, r^2= 7.5D-02 + MO Center= -4.5D-13, -1.1D-16, -2.1D-15, r^2= 3.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 -17.917044 2.760433 1 U py 17 2.760433 17.917044 1 U pz - 89 2.760433 17.917044 1 U px 147 8.108722 -1.249290 1 U fyzz - 140 8.108722 -1.249290 1 U fxxy 72 -1.249290 -8.108722 1 U fyyz - 67 -1.249290 -8.108722 1 U fxxz 144 -1.249290 -8.108722 1 U fxzz - 142 -1.249290 -8.108722 1 U fxyy 145 8.108722 -1.249290 1 U fyyy + 91 18.128277 0.000000 1 U pz 15 -18.128277 0.000000 1 U px + 16 0.000000 18.128277 1 U py 146 -8.204320 0.000000 1 U fyyz + 141 -8.204320 0.000000 1 U fxxz 68 8.204320 0.000000 1 U fxyy + 70 8.204320 0.000000 1 U fxzz 66 0.000000 -8.204320 1 U fxxy + 73 0.000000 -8.204320 1 U fyzz 148 -8.204320 0.000000 1 U fzzz Vector 111 Occ=0.000000D+00 E=-3.277707D-02 - MO Center= 5.7D-17, 2.4D-17, -2.8D-16, r^2= 2.9D-01 + MO Center= -1.5D-15, -1.5D-17, -8.6D-17, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 -25.877365 17.502585 1 U py 89 -10.410221 -14.517727 1 U px - 145 11.249069 -7.608494 1 U fyyy 140 11.249069 -7.608494 1 U fxxy - 147 11.249069 -7.608494 1 U fyzz 17 -7.092364 -11.359638 1 U pz - 142 4.525395 6.310956 1 U fxyy 139 4.525395 6.310956 1 U fxxx - 144 4.525395 6.310956 1 U fxzz 137 5.404220 -3.655234 1 U fyzz + 91 31.257726 0.000000 1 U pz 15 17.744042 -0.237481 1 U px + 148 -13.587949 0.000000 1 U fzzz 141 -13.587949 0.000000 1 U fxxz + 146 -13.587949 0.000000 1 U fyyz 16 0.237481 -13.513684 1 U py + 70 -7.713457 0.103234 1 U fxzz 65 -7.713457 0.103234 1 U fxxx + 68 -7.713457 0.103234 1 U fxyy 136 -6.527853 0.000000 1 U fyyz Vector 112 Occ=0.000000D+00 E=-3.277707D-02 - MO Center= -1.6D-15, -2.9D-16, -4.4D-17, r^2= 2.2D+00 + MO Center= 3.8D-17, 1.7D-17, -4.1D-17, r^2= 1.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 -31.021444 0.000000 1 U pz 15 -19.163254 1.463544 1 U px - 148 13.485236 0.000000 1 U fzzz 141 13.485236 0.000000 1 U fxxz - 146 13.485236 0.000000 1 U fyyz 16 -1.463544 11.858190 1 U py - 70 8.330399 -0.636213 1 U fxzz 65 8.330399 -0.636213 1 U fxxx - 68 8.330399 -0.636213 1 U fxyy 136 6.478508 0.000000 1 U fyyz + 17 1.807293 31.059528 1 U pz 90 18.823873 -1.606106 1 U py + 74 -0.785643 -13.501791 1 U fzzz 72 -0.785643 -13.501791 1 U fyyz + 67 -0.785643 -13.501791 1 U fxxz 89 -0.201187 -12.235655 1 U px + 147 -8.182868 0.698185 1 U fyzz 145 -8.182867 0.698185 1 U fyyy + 140 -8.182867 0.698185 1 U fxxy 57 -0.377434 -6.486462 1 U fxxz Vector 113 Occ=0.000000D+00 E=-3.277707D-02 - MO Center= 7.8D-15, 2.9D-15, -2.4D-16, r^2= 3.6D+00 + MO Center= -3.5D-17, -3.2D-17, -8.5D-17, r^2= 3.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 -9.991901 -27.212025 1 U py 15 -22.667759 9.991901 1 U px - 71 4.343548 11.829255 1 U fyyy 66 4.343548 11.829255 1 U fxxy - 73 4.343548 11.829255 1 U fyzz 68 9.853831 -4.343548 1 U fxyy - 65 9.853831 -4.343548 1 U fxxx 70 9.853831 -4.343548 1 U fxzz - 63 2.086705 5.682951 1 U fyzz 56 2.086705 5.682951 1 U fxxy + 89 -20.614152 -20.209139 1 U px 90 -17.121152 18.249469 1 U py + 139 8.961114 8.785052 1 U fxxx 142 8.961114 8.785052 1 U fxyy + 144 8.961114 8.785052 1 U fxzz 140 7.442683 -7.933170 1 U fxxy + 145 7.442683 -7.933170 1 U fyyy 147 7.442683 -7.933170 1 U fyzz + 134 4.305053 4.220470 1 U fxzz 132 4.305053 4.220470 1 U fxyy Vector 114 Occ=0.000000D+00 E=-3.277707D-02 - MO Center= -2.0D-16, 5.0D-17, 1.1D-16, r^2= 3.5D+00 + MO Center= -1.8D-14, -2.1D-15, -1.6D-16, r^2= 3.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 24.564001 14.154175 1 U pz 89 -22.590027 -12.394206 1 U px - 74 -10.678141 -6.152917 1 U fzzz 67 -10.678141 -6.152917 1 U fxxz - 72 -10.678141 -6.152917 1 U fyyz 144 9.820040 5.387847 1 U fxzz - 139 9.820040 5.387847 1 U fxxx 142 9.820040 5.387847 1 U fxyy - 62 -5.129938 -2.955953 1 U fyyz 57 -5.129938 -2.955953 1 U fxxz + 16 -3.021429 -28.129987 1 U py 15 -25.672228 3.021429 1 U px + 71 1.313436 12.228299 1 U fyyy 66 1.313436 12.228299 1 U fxxy + 73 1.313436 12.228299 1 U fyzz 68 11.159895 -1.313436 1 U fxyy + 65 11.159895 -1.313436 1 U fxxx 70 11.159895 -1.313436 1 U fxzz + 63 0.630994 5.874657 1 U fyzz 56 0.630994 5.874657 1 U fxxy Vector 115 Occ=0.000000D+00 E= 8.417040D-01 - MO Center= 1.9D-13, 1.3D-15, -8.5D-16, r^2= 1.6D+00 + MO Center= -3.2D-15, 7.1D-15, -6.7D-15, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 -28.433377 1 U py 15 28.433377 0.000000 1 U px - 91 -28.433377 0.000000 1 U pz 73 0.000000 11.434751 1 U fyzz - 66 0.000000 11.434751 1 U fxxy 70 -11.434751 0.000000 1 U fxzz - 68 -11.434751 0.000000 1 U fxyy 146 11.434751 0.000000 1 U fyyz - 141 11.434751 0.000000 1 U fxxz 71 0.000000 11.434751 1 U fyyy + 17 -28.392948 1.515981 1 U pz 90 -1.515981 -28.392948 1 U py + 89 -28.392948 1.515981 1 U px 147 0.609666 11.418492 1 U fyzz + 140 0.609666 11.418492 1 U fxxy 72 11.418492 -0.609666 1 U fyyz + 67 11.418492 -0.609666 1 U fxxz 142 11.418492 -0.609666 1 U fxyy + 144 11.418492 -0.609666 1 U fxzz 145 0.609666 11.418492 1 U fyyy --------------------------------------------- @@ -1816,1348 +1820,12 @@ task sodft energy alpha 21 22 23 24 25 26 27 28 29 30 - beta 2 9 2 2 11 2 2 9 2 2 + beta 2 2 2 2 2 2 2 9 10 2 overlap 0.047 0.000 0.000 0.047 0.000 0.047 0.038 0.000 0.000 0.038 alpha 31 32 33 34 35 36 37 38 39 40 - beta 2 2 2 10 2 2 2 2 2 9 - overlap 0.000 0.038 0.015 0.000 0.000 0.015 0.000 0.015 0.004 0.000 - - - alpha 41 42 43 44 45 46 47 48 49 50 - beta 2 2 2 2 9 10 11 9 2 9 - overlap 0.000 0.004 0.000 0.004 0.039 0.039 0.039 0.039 0.000 0.039 - - - alpha 51 52 53 54 55 56 57 58 59 60 - beta 10 11 10 11 9 10 11 9 2 9 - overlap 0.039 0.039 0.039 0.039 0.028 0.028 0.028 0.028 0.000 0.028 - - - alpha 61 62 63 64 65 66 67 68 69 70 - beta 10 11 10 11 9 10 11 9 2 9 - overlap 0.028 0.028 0.028 0.028 0.044 0.044 0.044 0.044 0.000 0.044 - - - alpha 71 72 73 74 - beta 10 11 10 11 - overlap 0.044 0.044 0.044 0.044 - - -------------------------- - Expectation value of S2: - -------------------------- - = 0.0884 (Exact = 0.0000) - - - Parallel integral file used 14 records with 0 large values - - - Task times cpu: 2.4s wall: 2.5s - - - NWChem Input Module - ------------------- - - - xc_inp: hfexch multiplicative factor not found. - - NWChem DFT Module - ----------------- - - - u_sodft - - - WARNING: CD fitting not compatible with spinorbit - WARNING: disabling CD fitting - Caching 1-el integrals - - General Information - ------------------- - SCF calculation type: DFT - Wavefunction type: spin polarized. - No. of atoms : 1 - No. of electrons : 8 - Alpha electrons : 4 - Beta electrons : 4 - Charge : 6 - Spin multiplicity: 1 - Use of symmetry is: off; symmetry adaption is: off - Maximum number of iterations: 100 - This is a Direct SCF calculation. - AO basis - number of functions: 74 - number of shells: 17 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 1.00D-05 - - XC Information - -------------- - Hartree-Fock (Exact) Exchange 1.000 - - Convergence Information - ----------------------- - Convergence aids based upon iterative change in - total energy or number of iterations. - Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 - DIIS, if invoked, will attempt to extrapolate - using up to (NFOCK): 10 stored Fock matrices. - - Damping( 0%) Levelshifting(0.5) DIIS - --------------- ------------------- --------------- - dE on: start ASAP start - dE off: 2 iters 100 iters 100 iters - - - Screening Tolerance Information - ------------------------------- - Density screening/tol_rho: 1.00D-10 - AO Gaussian exp screening on grid/accAOfunc: 14 - CD Gaussian exp screening on grid/accCDfunc: 20 - XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-10 - - - =============================== - Performing SODFT calculations - =============================== - - - Non-variational initial energy - ------------------------------ - - Total energy = 0.000000 - 1-e energy = 0.000000 - 2-e energy = 0.000000 - HOMO = -7.055316 - LUMO = -6.909803 - - - --------------------------------------------- - Total Density - Mulliken Population Analysis - --------------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 U 14 8.00 -0.97 2.92 0.62 0.02 0.00 -1.02 8.01 -1.24 -2.21 -0.01 -0.52 -0.07 -0.01 0.00 0.64 1.40 0.43 - - -------------------------------------------- - Spin Density - Mulliken Population Analysis - -------------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 U 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - Time prior to 1st pass: 2.6 - - Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.09 13092052 - Stack Space remaining (MW): 13.06 13061188 - - convergence iter energy DeltaE RMS-Dens Diis-err time - ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -43.4343286855 -4.34D+01 7.36D-02 7.34D+00 3.9 - 7.36D-02 7.34D+00 - d= 0,ls=0.0,diis 2 -44.3396674401 -9.05D-01 7.32D-03 4.77D-02 7.6 - 7.32D-03 4.77D-02 - d= 0,ls=0.0,diis 3 -44.3467002447 -7.03D-03 8.63D-04 3.40D-04 11.4 - 8.63D-04 3.40D-04 - d= 0,ls=0.0,diis 4 -44.3467672083 -6.70D-05 2.42D-05 8.54D-07 15.2 - 2.42D-05 8.54D-07 - d= 0,ls=0.0,diis 5 -44.3467674111 -2.03D-07 6.52D-07 8.06D-10 19.0 - 6.52D-07 8.06D-10 - - - Total DFT energy = -44.346767411289 - One electron energy = -58.781867491831 - Coulomb energy = 17.915909159843 - Exchange-Corr. energy = -3.480809079300 - Nuclear repulsion energy = 0.000000000000 - - Numeric. integr. density = 0.000000000000 - - Total iterative time = 20.1s - - - - DFT Final Molecular Orbital Analysis - ------------------------------------ - - Vector 2 Occ=1.000000D+00 E=-4.698670D+00 - MO Center= 2.1D-18, 9.4D-19, 1.5D-18, r^2= 3.2D-06 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 76 -1.202121 -0.007789 1 U s 75 -0.881462 -0.005712 1 U s - 77 -0.508222 -0.003293 1 U s - - Vector 3 Occ=1.000000D+00 E=-3.884032D+00 - MO Center= 9.3D-18, -1.1D-17, 7.5D-17, r^2= 4.4D-03 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 90 0.674769 0.093598 1 U py 17 0.093598 -0.674769 1 U pz - 89 0.093598 -0.674769 1 U px 11 -0.084314 0.607842 1 U pz - 84 -0.607842 -0.084314 1 U py 83 -0.084314 0.607842 1 U px - 147 -0.267238 -0.037069 1 U fyzz 145 -0.267238 -0.037069 1 U fyyy - 140 -0.267238 -0.037069 1 U fxxy 67 -0.037069 0.267238 1 U fxxz - - Vector 4 Occ=1.000000D+00 E=-3.884032D+00 - MO Center= -4.4D-17, -9.4D-17, -1.8D-17, r^2= 2.3D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 0.681230 1 U py 15 -0.681230 0.000000 1 U px - 91 0.681230 0.000000 1 U pz 85 -0.613662 0.000000 1 U pz - 9 0.613662 0.000000 1 U px 10 0.000000 -0.613662 1 U py - 73 0.000000 -0.269796 1 U fyzz 71 0.000000 -0.269796 1 U fyyy - 66 0.000000 -0.269796 1 U fxxy 65 0.269796 0.000000 1 U fxxx - - Vector 5 Occ=1.000000D+00 E=-3.186566D+00 - MO Center= -1.8D-16, -3.6D-17, -2.3D-16, r^2= 1.9D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 84 -0.365401 0.437388 1 U py 87 -0.264933 0.317127 1 U py - 11 -0.320348 -0.213754 1 U pz 90 -0.199951 0.239343 1 U py - 14 -0.232268 -0.154982 1 U pz 81 -0.147290 0.176307 1 U py - 17 -0.175298 -0.116968 1 U pz 83 -0.117040 -0.151647 1 U px - 8 -0.129130 -0.086162 1 U pz - - Vector 6 Occ=1.000000D+00 E=-3.186566D+00 - MO Center= 4.5D-16, -6.8D-17, -1.1D-16, r^2= 2.0D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 83 0.310212 0.390816 1 U px 11 -0.274196 -0.273476 1 U pz - 86 0.224918 0.283360 1 U px 14 -0.198805 -0.198283 1 U pz - 89 0.169751 0.213858 1 U px 10 0.138749 0.194430 1 U py - 17 -0.150043 -0.149649 1 U pz 80 0.125044 0.157535 1 U px - 9 0.131243 -0.138749 1 U px 13 0.100600 0.140971 1 U py - - Vector 7 Occ=1.000000D+00 E=-3.186566D+00 - MO Center= -2.5D-16, -4.0D-16, -5.2D-16, r^2= 2.2D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 10 -0.248980 -0.441266 1 U py 13 -0.180522 -0.319939 1 U py - 9 -0.208324 0.248980 1 U px 16 -0.136244 -0.241465 1 U py - 12 -0.151045 0.180522 1 U px 85 0.232942 0.000000 1 U pz - 83 0.141575 0.183891 1 U px 7 -0.100362 -0.177871 1 U py - 11 -0.126659 -0.155740 1 U pz 15 -0.113997 0.136244 1 U px - - Vector 8 Occ=1.000000D+00 E=-3.186566D+00 - MO Center= -4.2D-16, -2.6D-16, -4.6D-16, r^2= 3.6D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 85 0.531658 0.000000 1 U pz 9 0.427414 -0.125048 1 U px - 88 0.385477 0.000000 1 U pz 12 0.309895 -0.090666 1 U px - 91 0.290928 0.000000 1 U pz 15 0.233885 -0.068427 1 U px - 82 0.214307 0.000000 1 U pz 6 0.172287 -0.050406 1 U px - 10 0.125048 -0.104244 1 U py - - Vector 9 Occ=0.000000D+00 E=-2.348152D+00 - MO Center= -1.2D-16, -1.7D-16, 6.1D-17, r^2= 9.5D-02 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 49 0.465413 -1.660228 1 U fxyz 122 1.288834 0.085048 1 U fxyy - 124 -1.056843 -0.067309 1 U fxzz 120 0.135380 -0.955842 1 U fxxy - 47 0.646520 0.111728 1 U fxxz 46 -0.164193 0.407832 1 U fxxy - 52 0.352457 -0.262724 1 U fyyz 48 0.406133 0.164193 1 U fxyy - 125 0.044419 0.410323 1 U fyyy 127 -0.268637 -0.275126 1 U fyzz - - Vector 10 Occ=0.000000D+00 E=-2.348152D+00 - MO Center= 1.9D-17, 1.0D-16, 7.5D-17, r^2= 1.2D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 123 -0.225104 1.607553 1 U fxyz 126 -1.113980 -0.173277 1 U fyyz - 121 1.103957 0.173277 1 U fxxz 53 -0.114332 0.771780 1 U fyzz - 50 0.758416 0.114332 1 U fxzz 127 0.035772 0.688716 1 U fyzz - 52 -0.577224 0.069120 1 U fyyz 49 0.161896 -0.459161 1 U fxyz - 124 0.356982 -0.079952 1 U fxzz 51 0.058945 -0.345541 1 U fyyy - - Vector 11 Occ=0.000000D+00 E=-2.348152D+00 - MO Center= -2.7D-16, -2.9D-16, -1.1D-16, r^2= 2.0D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 123 -0.581270 -1.497182 1 U fxyz 46 0.580968 1.353914 1 U fxxy - 48 1.232991 -0.580968 1 U fxyy 49 0.573428 0.502676 1 U fxyz - 53 -0.083125 -0.513939 1 U fyzz 45 -0.400915 0.165948 1 U fxxx - 124 0.293416 -0.292828 1 U fxzz 47 -0.228268 0.313488 1 U fxxz - 51 -0.165948 -0.279992 1 U fyyy 122 -0.271204 0.117820 1 U fxyy - - Vector 12 Occ=0.000000D+00 E=-2.348152D+00 - MO Center= 1.4D-16, -1.0D-18, 2.0D-16, r^2= 1.5D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 120 -0.300133 1.133866 1 U fxxy 47 0.994945 0.199782 1 U fxxz - 124 -0.919571 -0.134447 1 U fxzz 127 0.104128 -0.907747 1 U fyzz - 122 -0.677036 -0.240489 1 U fxyy 123 -0.124139 0.627445 1 U fxyz - 49 -0.144834 0.589839 1 U fxyz 119 0.532203 0.124979 1 U fxxx - 54 -0.456830 -0.059644 1 U fzzz 126 -0.444252 -0.085806 1 U fyyz - - Vector 13 Occ=0.000000D+00 E=-2.348152D+00 - MO Center= -6.4D-16, 1.5D-16, 1.2D-16, r^2= 2.3D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 49 -0.017847 -1.476669 1 U fxyz 52 -1.333409 0.228748 1 U fyyz - 127 0.219627 1.011451 1 U fyzz 47 0.941794 0.038162 1 U fxxz - 123 0.293873 -0.740020 1 U fxyz 124 -0.489298 -0.136254 1 U fxzz - 122 -0.476576 0.163618 1 U fxyy 125 -0.098091 -0.452496 1 U fyyy - 121 -0.383417 0.011766 1 U fxxz 50 -0.372422 -0.054068 1 U fxzz - - Vector 14 Occ=0.000000D+00 E=-2.348152D+00 - MO Center= -8.8D-17, -5.8D-17, -8.0D-17, r^2= 1.7D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 50 1.313729 -0.019400 1 U fxzz 53 0.019400 -1.245261 1 U fyzz - 126 0.991047 -0.017361 1 U fyyz 121 0.928196 0.017361 1 U fxxz - 128 -0.639747 0.000000 1 U fzzz 48 -0.551087 0.129682 1 U fxyy - 51 0.036761 0.385533 1 U fyyy 123 0.131722 0.234022 1 U fxyz - 45 -0.254214 -0.036761 1 U fxxx 49 -0.110348 -0.209522 1 U fxyz - - Vector 15 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= 1.6D-16, -1.5D-16, 6.3D-16, r^2= 1.3D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 122 0.887667 -0.791762 1 U fxyy 120 0.732537 0.844866 1 U fxxy - 124 -0.837250 -0.135977 1 U fxzz 47 -0.794448 -0.195202 1 U fxxz - 123 -0.541002 -0.531220 1 U fxyz 52 -0.517316 0.523366 1 U fyyz - 127 -0.464141 -0.474515 1 U fyzz 121 0.373002 -0.426608 1 U fxxz - 126 -0.369761 0.426608 1 U fyyz 54 0.437255 -0.109388 1 U fzzz - - Vector 16 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= 5.0D-17, 1.3D-16, -2.6D-16, r^2= 1.3D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 49 1.619163 -0.946117 1 U fxyz 123 1.112455 0.570387 1 U fxyz - 47 0.080400 -1.094842 1 U fxxz 52 0.066955 0.834176 1 U fyyz - 122 -0.360114 -0.693334 1 U fxyy 124 0.553458 -0.285261 1 U fxzz - 48 -0.023364 -0.522832 1 U fxyy 53 -0.452512 0.065255 1 U fyzz - 50 0.048592 0.452512 1 U fxzz 127 -0.024595 -0.406104 1 U fyzz - - Vector 17 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= 6.0D-16, 6.2D-16, -3.2D-16, r^2= 2.0D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 49 1.481379 0.076205 1 U fxyz 127 0.466600 0.948989 1 U fyzz - 52 0.910887 0.274090 1 U fyyz 120 -0.891334 -0.107176 1 U fxxy - 123 -0.470034 -0.561598 1 U fxyz 121 0.541326 -0.426246 1 U fxxz - 47 -0.455302 -0.462658 1 U fxxz 126 -0.469687 0.426246 1 U fyyz - 124 -0.493405 0.278031 1 U fxzz 46 -0.134565 -0.533677 1 U fxxy - - Vector 18 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= -7.2D-16, 2.4D-16, -7.8D-17, r^2= 1.5D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 46 0.057922 -1.421026 1 U fxxy 53 0.135306 1.237241 1 U fyzz - 123 0.076593 -1.227097 1 U fxyz 48 0.807477 0.019625 1 U fxyy - 126 0.623693 -0.173602 1 U fyyz 50 0.564723 -0.135306 1 U fxzz - 45 -0.457400 0.038560 1 U fxxx 122 0.203511 -0.346857 1 U fxyy - 47 0.312823 -0.088063 1 U fxxz 49 0.228672 0.200886 1 U fxyz - - Vector 19 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= 1.3D-16, 2.0D-16, 1.4D-16, r^2= 1.8D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 49 -0.631946 -1.033367 1 U fxyz 52 0.794649 0.455060 1 U fyyz - 124 0.881498 -0.208162 1 U fxzz 120 0.302566 0.843551 1 U fxxy - 127 -0.771033 0.277966 1 U fyzz 123 -0.401821 0.597133 1 U fxyz - 50 -0.620791 -0.239337 1 U fxzz 48 0.488506 0.285021 1 U fxyy - 54 -0.386488 -0.187624 1 U fzzz 53 0.239337 -0.349655 1 U fyzz - - Vector 20 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= -3.4D-17, 4.5D-16, 8.5D-16, r^2= 2.6D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 48 1.135542 0.094053 1 U fxyy 123 0.001110 1.056831 1 U fxyz - 50 -0.977343 0.194304 1 U fxzz 122 -0.600506 0.473052 1 U fxyy - 127 -0.196309 -0.698357 1 U fyzz 49 -0.462589 -0.506065 1 U fxyz - 46 0.094608 -0.607126 1 U fxxy 121 0.448928 -0.193749 1 U fxxz - 126 0.424126 0.193749 1 U fyyz 47 -0.453780 -0.062469 1 U fxxz - - Vector 21 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= -6.2D-16, 3.2D-16, -3.0D-16, r^2= 1.7D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 121 1.005517 0.037810 1 U fxxz 53 0.018517 0.959666 1 U fyzz - 50 -0.945810 -0.018517 1 U fxzz 126 0.899959 -0.037810 1 U fyyz - 128 -0.635159 0.000000 1 U fzzz 48 -0.560900 -0.090148 1 U fxyy - 46 -0.070854 0.501193 1 U fxxy 45 0.502237 0.036221 1 U fxxx - 51 0.017446 -0.486953 1 U fyyy 49 0.151071 0.313147 1 U fxyz - - Vector 22 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= -2.6D-16, 7.9D-17, -4.5D-16, r^2= 9.6D-02 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 123 0.377729 -1.492664 1 U fxyz 126 -0.944840 0.289059 1 U fyyz - 121 0.944397 -0.289059 1 U fxxz 124 0.836210 0.364095 1 U fxzz - 47 0.565988 0.444335 1 U fxxz 122 -0.553557 -0.189120 1 U fxyy - 49 -0.160481 -0.540443 1 U fxyz 48 -0.393523 -0.372444 1 U fxyy - 53 -0.477923 -0.198508 1 U fyzz 50 -0.198065 0.477923 1 U fxzz - - Vector 23 Occ=0.000000D+00 E=-1.867535D+00 - MO Center= -2.2D-16, -4.0D-16, -1.4D-15, r^2= 3.2D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 105 -0.494080 -0.324799 1 U dyz 103 -0.373626 0.273340 1 U dxz - 99 -0.331119 -0.217672 1 U dyz 32 -0.232808 0.255807 1 U dzz - 97 -0.250395 0.183185 1 U dxz 30 0.091990 -0.238273 1 U dyy - 26 -0.156022 0.171435 1 U dzz 28 0.220740 -0.048827 1 U dxy - 24 0.061650 -0.159685 1 U dyy 29 0.144439 0.072154 1 U dxz - - Vector 24 Occ=0.000000D+00 E=-1.867535D+00 - MO Center= -7.5D-16, -5.9D-16, -3.1D-16, r^2= 4.0D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 31 -0.084441 0.540242 1 U dyz 29 -0.545057 -0.019562 1 U dxz - 25 -0.056590 0.362056 1 U dyz 23 -0.365283 -0.013110 1 U dxz - 106 0.361766 0.034667 1 U dzz 100 0.242446 0.023233 1 U dzz - 104 -0.178476 -0.049773 1 U dyy 101 -0.183291 0.015106 1 U dxx - 103 0.016103 0.169226 1 U dxz 105 -0.158228 -0.043815 1 U dyz - - Vector 25 Occ=0.000000D+00 E=-1.867535D+00 - MO Center= -3.2D-16, -2.8D-16, 1.1D-16, r^2= 2.7D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 102 -0.179925 -0.526898 1 U dxy 96 -0.120581 -0.353113 1 U dxy - 28 0.205607 -0.281881 1 U dxy 29 -0.290724 0.130107 1 U dxz - 101 -0.272541 0.103344 1 U dxx 104 0.254357 -0.076581 1 U dyy - 31 -0.049818 -0.236174 1 U dyz 22 0.137792 -0.188909 1 U dxy - 103 -0.167418 -0.160061 1 U dxz 23 -0.194836 0.087194 1 U dxz - - Vector 26 Occ=0.000000D+00 E=-1.867535D+00 - MO Center= 2.2D-16, 4.9D-16, 2.8D-16, r^2= 3.5D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 28 0.242981 -0.452305 1 U dxy 103 -0.238274 -0.294179 1 U dxz - 102 0.132592 0.320092 1 U dxy 22 0.162840 -0.303123 1 U dxy - 27 0.230193 0.179053 1 U dxx 31 0.023440 0.262903 1 U dyz - 97 -0.159685 -0.197151 1 U dxz 96 0.088860 0.214518 1 U dxy - 30 -0.222112 -0.063928 1 U dyy 105 0.051197 0.214031 1 U dyz - - Vector 27 Occ=0.000000D+00 E=-1.772454D+00 - MO Center= 7.8D-16, -1.6D-16, 5.4D-16, r^2= 2.9D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 29 0.427343 -0.035954 1 U dxz 105 -0.381109 -0.036939 1 U dyz - 106 0.377459 -0.011873 1 U dzz 31 0.012209 -0.327576 1 U dyz - 32 0.115262 -0.264039 1 U dzz 103 -0.193585 0.146969 1 U dxz - 23 0.213530 -0.017965 1 U dxz 104 -0.209018 0.021816 1 U dyy - 30 -0.073358 0.196531 1 U dyy 99 -0.190429 -0.018457 1 U dyz - - Vector 28 Occ=0.000000D+00 E=-1.772454D+00 - MO Center= 3.8D-16, -3.0D-16, -7.1D-16, r^2= 3.0D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 29 -0.374533 0.005308 1 U dxz 105 -0.367743 -0.042172 1 U dyz - 32 0.053480 -0.356287 1 U dzz 103 -0.064787 0.344832 1 U dxz - 106 -0.267772 0.110708 1 U dzz 30 -0.020275 0.274198 1 U dyy - 31 0.216109 0.161010 1 U dyz 23 -0.187143 0.002652 1 U dxz - 99 -0.183750 -0.021072 1 U dyz 28 0.180653 -0.001621 1 U dxy - - Vector 29 Occ=0.000000D+00 E=-1.772454D+00 - MO Center= 8.2D-17, 3.0D-16, 9.1D-17, r^2= 4.2D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 103 0.242463 0.593604 1 U dxz 105 0.512351 -0.338881 1 U dyz - 28 0.508463 -0.193749 1 U dxy 97 0.121151 0.296606 1 U dxz - 99 0.256007 -0.169329 1 U dyz 22 0.254064 -0.096811 1 U dxy - 29 0.160896 0.146178 1 U dxz 31 -0.158512 0.037801 1 U dyz - - Vector 30 Occ=0.000000D+00 E=-1.772454D+00 - MO Center= 3.3D-16, -5.9D-16, 1.1D-16, r^2= 4.6D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 31 -0.557747 0.389033 1 U dyz 102 0.502174 -0.308886 1 U dxy - 29 0.197209 0.470189 1 U dxz 25 -0.278690 0.194388 1 U dyz - 96 0.250922 -0.154341 1 U dxy 23 0.098539 0.234939 1 U dxz - 105 -0.226288 0.097985 1 U dyz - - Vector 31 Occ=0.000000D+00 E=-1.772454D+00 - MO Center= -4.8D-16, -5.9D-17, -3.2D-16, r^2= 3.4D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 102 -0.125747 0.446041 1 U dxy 28 -0.297882 0.243679 1 U dxy - 101 -0.343625 -0.110744 1 U dxx 104 0.330713 0.080787 1 U dyy - 27 0.188529 0.185506 1 U dxx 29 0.241209 0.095740 1 U dxz - 96 -0.062832 0.222873 1 U dxy 31 -0.035827 0.215385 1 U dyz - 22 -0.148843 0.121759 1 U dxy 30 -0.128587 -0.131872 1 U dyy - - Vector 32 Occ=0.000000D+00 E=-1.772454D+00 - MO Center= -2.4D-16, 1.3D-15, 4.5D-16, r^2= 5.3D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 28 -0.311371 0.361040 1 U dxy 27 0.291396 0.268531 1 U dxx - 102 0.049045 -0.326790 1 U dxy 103 0.221751 0.225691 1 U dxz - 30 -0.220054 -0.173323 1 U dyy 101 0.246606 0.056655 1 U dxx - 22 -0.155583 0.180401 1 U dxy 104 -0.216274 -0.050461 1 U dyy - 21 0.145602 0.134177 1 U dxx 29 -0.166422 -0.064265 1 U dxz - - Vector 33 Occ=0.000000D+00 E=-1.633928D+00 - MO Center= -2.4D-15, 5.4D-16, -4.0D-15, r^2= 1.9D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 3 -0.697449 0.404205 1 U s 1 -0.605027 0.350642 1 U s - 2 -0.535629 0.310423 1 U s 30 0.451095 -0.261431 1 U dyy - 32 0.451095 -0.261431 1 U dzz 27 0.451095 -0.261431 1 U dxx - 4 -0.430842 0.249693 1 U s 33 0.267591 -0.155082 1 U dxx - 38 0.267591 -0.155082 1 U dzz 36 0.267591 -0.155082 1 U dyy - - Vector 34 Occ=0.000000D+00 E=-1.633928D+00 - MO Center= 1.0D-17, 1.3D-17, 6.4D-16, r^2= 8.7D-04 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 77 0.806110 -0.002150 1 U s 75 0.699288 -0.001865 1 U s - 76 0.619078 -0.001651 1 U s 104 -0.521374 0.001391 1 U dyy - 106 -0.521374 0.001391 1 U dzz 101 -0.521374 0.001391 1 U dxx - 78 0.497966 -0.001328 1 U s 107 -0.309281 0.000825 1 U dxx - 112 -0.309281 0.000825 1 U dzz 110 -0.309281 0.000825 1 U dyy - - Vector 35 Occ=0.000000D+00 E=-1.434052D+00 - MO Center= 2.7D-15, -7.1D-17, 1.1D-16, r^2= 1.0D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 91 -1.304428 0.000000 1 U pz 16 0.000000 -1.304428 1 U py - 15 1.304428 0.000000 1 U px 10 0.000000 0.511298 1 U py - 9 -0.511298 0.000000 1 U px 85 0.511298 0.000000 1 U pz - 146 0.429683 0.000000 1 U fyyz 141 0.429683 0.000000 1 U fxxz - 148 0.429683 0.000000 1 U fzzz 66 0.000000 0.429683 1 U fxxy - - Vector 36 Occ=0.000000D+00 E=-1.434052D+00 - MO Center= 6.4D-16, 2.0D-16, 3.3D-15, r^2= 1.0D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 17 1.302161 0.076861 1 U pz 90 -0.076861 1.302161 1 U py - 89 1.302161 0.076861 1 U px 84 0.030127 -0.510410 1 U py - 83 -0.510410 -0.030127 1 U px 11 -0.510410 -0.030127 1 U pz - 72 -0.428937 -0.025318 1 U fyyz 67 -0.428937 -0.025318 1 U fxxz - 74 -0.428937 -0.025318 1 U fzzz 140 0.025318 -0.428937 1 U fxxy - - Vector 37 Occ=0.000000D+00 E=-1.285216D+00 - MO Center= -2.9D-16, -8.4D-16, 7.8D-16, r^2= 2.0D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 15 0.930157 0.031795 1 U px 16 -0.031795 0.892431 1 U py - 9 -0.409617 -0.014002 1 U px 10 0.014002 -0.393004 1 U py - 12 -0.272316 -0.009308 1 U px 13 0.009308 -0.261272 1 U py - 65 -0.180023 -0.006154 1 U fxxx 70 -0.180023 -0.006154 1 U fxzz - 68 -0.180023 -0.006154 1 U fxyy 66 0.006154 -0.172721 1 U fxxy - - Vector 38 Occ=0.000000D+00 E=-1.285216D+00 - MO Center= 3.8D-17, 3.7D-17, 5.3D-18, r^2= 6.2D-03 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 89 0.493523 -0.809779 1 U px 90 -0.744249 -0.453832 1 U py - 83 -0.217335 0.356606 1 U px 84 0.327748 0.199856 1 U py - 86 -0.144486 0.237074 1 U px 87 0.217889 0.132866 1 U py - 139 -0.095516 0.156725 1 U fxxx 144 -0.095516 0.156725 1 U fxzz - 142 -0.095516 0.156725 1 U fxyy 132 0.091582 -0.150270 1 U fxyy - - Vector 39 Occ=0.000000D+00 E=-1.285216D+00 - MO Center= 6.8D-16, -1.0D-16, 4.8D-17, r^2= 5.5D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 91 1.052964 0.000000 1 U pz 16 0.001079 -0.559043 1 U py - 15 0.493920 -0.001079 1 U px 85 -0.463698 0.000000 1 U pz - 88 -0.308270 0.000000 1 U pz 10 -0.000475 0.246188 1 U py - 9 -0.217510 0.000475 1 U px 146 -0.203790 0.000000 1 U fyyz - 141 -0.203790 0.000000 1 U fxxz 148 -0.203790 0.000000 1 U fzzz - - Vector 40 Occ=0.000000D+00 E=-1.285216D+00 - MO Center= 1.2D-17, 1.9D-17, -6.9D-17, r^2= 2.6D-02 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 17 -0.105648 -1.045528 1 U pz 90 -0.588827 0.059205 1 U py - 11 0.046525 0.460424 1 U pz 89 0.046443 0.456701 1 U px - 14 0.030930 0.306093 1 U pz 84 0.259304 -0.026072 1 U py - 72 0.020447 0.202351 1 U fyyz 67 0.020447 0.202351 1 U fxxz - 74 0.020447 0.202351 1 U fzzz 83 -0.020452 -0.201119 1 U px - - Vector 41 Occ=0.000000D+00 E=-9.957587D-01 - MO Center= -1.6D-14, 1.6D-14, -1.7D-15, r^2= 2.9D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 111 1.110116 0.059589 1 U dyz 109 0.048336 -0.725626 1 U dxz - 38 0.035975 -0.611914 1 U dzz 105 -0.585723 -0.031441 1 U dyz - 36 -0.023614 0.498202 1 U dyy 34 -0.384490 -0.011253 1 U dxy - 103 -0.025503 0.382857 1 U dxz 32 -0.018981 0.322860 1 U dzz - 37 0.121768 -0.286772 1 U dyz 99 -0.286463 -0.015377 1 U dyz - - Vector 42 Occ=0.000000D+00 E=-9.957587D-01 - MO Center= -1.4D-14, -2.5D-14, 2.2D-14, r^2= 1.7D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 37 -0.389983 0.905002 1 U dyz 35 -0.946139 -0.259286 1 U dxz - 112 0.617047 0.216423 1 U dzz 31 0.205764 -0.477500 1 U dyz - 29 0.499205 0.136805 1 U dxz 106 -0.325568 -0.114190 1 U dzz - 110 -0.287955 -0.173560 1 U dyy 107 -0.329092 -0.042863 1 U dxx - 111 0.265540 0.005959 1 U dyz 25 0.100634 -0.233534 1 U dyz - - Vector 43 Occ=0.000000D+00 E=-9.957587D-01 - MO Center= -1.4D-14, 2.7D-14, 1.7D-15, r^2= 6.9D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 108 0.021562 -1.138175 1 U dxy 35 -0.611592 0.092256 1 U dxz - 102 -0.011377 0.600527 1 U dxy 107 -0.583256 0.023564 1 U dxx - 110 0.554919 0.045127 1 U dyy 37 0.113818 -0.526583 1 U dyz - 29 0.322690 -0.048676 1 U dxz 101 0.307739 -0.012433 1 U dxx - 96 -0.005564 0.293703 1 U dxy 104 -0.292788 -0.023810 1 U dyy - - Vector 44 Occ=0.000000D+00 E=-9.957587D-01 - MO Center= -7.3D-14, 4.7D-14, -9.5D-14, r^2= 2.1D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 34 0.451139 0.982895 1 U dxy 109 0.806604 -0.391712 1 U dxz - 33 -0.596500 0.280950 1 U dxx 28 -0.238031 -0.518598 1 U dxy - 103 -0.425583 0.206676 1 U dxz 36 0.386395 -0.170188 1 U dyy - 27 0.314727 -0.148236 1 U dxx 22 -0.116415 -0.253634 1 U dxy - 40 0.113759 0.247846 1 U dxy 38 0.210104 -0.110762 1 U dzz - - Vector 45 Occ=0.000000D+00 E=-9.922824D-01 - MO Center= 8.5D-14, 3.7D-15, 1.2D-14, r^2= 1.7D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 56 0.004957 0.920636 1 U fxxy 66 0.004376 0.812721 1 U fxxy - 58 0.800622 -0.004957 1 U fxyy 68 0.706775 -0.004376 1 U fxyy - 131 0.535807 0.002769 1 U fxxz 46 -0.002617 -0.486006 1 U fxxy - 141 0.473001 0.002445 1 U fxxz 133 -0.011042 -0.453162 1 U fxyz - 48 -0.422650 0.002617 1 U fxyy 143 -0.009748 -0.400043 1 U fxyz - - Vector 46 Occ=0.000000D+00 E=-9.922824D-01 - MO Center= -4.3D-15, -1.8D-14, 5.2D-14, r^2= 2.8D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 130 0.463008 -0.799581 1 U fxxy 132 0.772934 0.419651 1 U fxyy - 140 0.408736 -0.705856 1 U fxxy 142 0.682332 0.370460 1 U fxyy - 59 0.127812 -0.543456 1 U fxyz 69 0.112830 -0.479754 1 U fxyz - 120 -0.244423 0.422101 1 U fxxy 122 -0.408034 -0.221535 1 U fxyy - 57 -0.291037 -0.307236 1 U fxxz 67 -0.256923 -0.271223 1 U fxxz - - Vector 47 Occ=0.000000D+00 E=-9.922824D-01 - MO Center= 3.2D-15, -1.5D-15, -1.4D-14, r^2= 4.1D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 63 -0.007656 -0.934702 1 U fyzz 136 0.907407 -0.011061 1 U fyyz - 73 -0.006758 -0.825138 1 U fyzz 146 0.801043 -0.009765 1 U fyyz - 133 -0.016157 -0.520086 1 U fxyz 53 0.004042 0.493432 1 U fyzz - 126 -0.479023 0.005839 1 U fyyz 143 -0.014263 -0.459122 1 U fxyz - 60 0.401647 0.007656 1 U fxzz 70 0.354567 0.006758 1 U fxzz - - Vector 48 Occ=0.000000D+00 E=-9.922824D-01 - MO Center= -4.8D-15, -3.2D-14, -1.3D-14, r^2= 5.7D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 137 0.946688 0.067244 1 U fyzz 62 -0.100200 0.882989 1 U fyyz - 147 0.835720 0.059361 1 U fyzz 59 -0.795701 -0.190290 1 U fxyz - 72 -0.088455 0.779487 1 U fyyz 69 -0.702431 -0.167985 1 U fxyz - 127 -0.499759 -0.035498 1 U fyzz 52 0.052896 -0.466132 1 U fyyz - 49 0.420053 0.100455 1 U fxyz 64 -0.007782 -0.310252 1 U fzzz - - Vector 49 Occ=0.000000D+00 E=-9.922824D-01 - MO Center= 4.4D-14, 1.7D-14, 1.5D-14, r^2= 1.3D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 59 0.625272 0.986370 1 U fxyz 69 0.551979 0.870750 1 U fxyz - 134 0.739897 -0.516787 1 U fxzz 57 -0.741969 0.434137 1 U fxxz - 144 0.653168 -0.456210 1 U fxzz 67 -0.654997 0.383248 1 U fxxz - 49 -0.330083 -0.520707 1 U fxyz 124 -0.390593 0.272813 1 U fxzz - 47 0.391687 -0.229182 1 U fxxz 132 -0.206890 0.297427 1 U fxyy - - Vector 50 Occ=0.000000D+00 E=-9.922824D-01 - MO Center= 9.2D-15, -4.3D-14, -1.7D-14, r^2= 1.3D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 133 0.027555 1.369628 1 U fxyz 143 0.024325 1.209083 1 U fxyz - 60 0.815346 -0.010023 1 U fxzz 131 0.781512 -0.011280 1 U fxxz - 123 -0.014546 -0.723030 1 U fxyz 70 0.719773 -0.008848 1 U fxzz - 141 0.689905 -0.009958 1 U fxxz 50 -0.430424 0.005291 1 U fxzz - 58 -0.426529 0.006252 1 U fxyy 121 -0.412562 0.005955 1 U fxxz - - Vector 51 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= -2.5D-14, -5.3D-16, -2.1D-16, r^2= 2.3D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 68 0.891978 -0.011586 1 U fxyy 58 0.889747 -0.011557 1 U fxyy - 66 -0.017887 -0.772245 1 U fxxy 56 -0.017842 -0.770313 1 U fxxy - 48 -0.539279 0.007005 1 U fxyy 46 0.010814 0.466890 1 U fxxy - 141 -0.396422 0.005671 1 U fxxz 131 -0.395430 0.005657 1 U fxxz - 65 -0.389555 0.007853 1 U fxxx 55 -0.388581 0.007833 1 U fxxx - - Vector 52 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= 9.1D-17, -6.8D-16, 2.2D-15, r^2= 6.8D-02 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 140 0.828557 0.311664 1 U fxxy 130 0.826485 0.310884 1 U fxxy - 142 0.268994 -0.825731 1 U fxyy 132 0.268321 -0.823667 1 U fxyy - 120 -0.500936 -0.188428 1 U fxxy 122 -0.162630 0.499227 1 U fxyy - 139 -0.111465 0.351995 1 U fxxx 129 -0.111186 0.351114 1 U fxxx - 145 -0.279150 -0.142746 1 U fyyy 135 -0.278452 -0.142389 1 U fyyy - - Vector 53 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= -2.8D-15, -1.4D-15, 8.7D-15, r^2= 3.9D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 143 -0.060889 0.937420 1 U fxyz 133 -0.060737 0.935076 1 U fxyz - 73 -0.014279 -0.907634 1 U fyzz 63 -0.014243 -0.905365 1 U fyzz - 69 0.486671 0.332570 1 U fxyz 59 0.485454 0.331738 1 U fxyz - 123 0.036813 -0.566753 1 U fxyz 53 0.008633 0.548745 1 U fyzz - 66 -0.012705 0.450098 1 U fxxy 56 -0.012673 0.448973 1 U fxxy - - Vector 54 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= -2.2D-15, 2.7D-15, -2.1D-15, r^2= 9.9D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 69 0.980876 0.819528 1 U fxyz 59 0.978424 0.817478 1 U fxyz - 49 -0.593026 -0.495476 1 U fxyz 147 0.519189 0.378899 1 U fyzz - 137 0.517891 0.377951 1 U fyzz 146 0.529371 0.006314 1 U fyyz - 136 0.528047 0.006298 1 U fyyz 73 0.000873 0.497458 1 U fyzz - 63 0.000870 0.496214 1 U fyzz 140 -0.324832 -0.219103 1 U fxxy - - Vector 55 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= 9.0D-15, 1.5D-14, 1.3D-14, r^2= 1.2D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 72 -0.650846 -0.794029 1 U fyyz 62 -0.649218 -0.792043 1 U fyyz - 69 -0.555802 0.440328 1 U fxyz 59 -0.554412 0.439227 1 U fxyz - 147 0.516128 -0.430681 1 U fyzz 137 0.514837 -0.429604 1 U fyzz - 52 0.393493 0.480060 1 U fyyz 49 0.336031 -0.266217 1 U fxyz - 127 -0.312045 0.260385 1 U fyzz 142 0.354874 0.184474 1 U fxyy - - Vector 56 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= 3.9D-15, 2.9D-15, 2.1D-14, r^2= 1.0D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 143 0.027369 0.766838 1 U fxyz 133 0.027301 0.764920 1 U fxyz - 67 -0.612785 0.291673 1 U fxxz 57 -0.611253 0.290943 1 U fxxz - 144 -0.580438 0.143241 1 U fxzz 134 -0.578986 0.142883 1 U fxzz - 141 -0.585926 0.065685 1 U fxxz 131 -0.584461 0.065521 1 U fxxz - 123 -0.016547 -0.463621 1 U fxyz 146 0.427426 -0.065685 1 U fyyz - - Vector 57 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= -2.4D-14, 1.6D-15, 2.1D-14, r^2= 8.9D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 143 0.001044 0.794096 1 U fxyz 133 0.001041 0.792110 1 U fxyz - 144 0.714735 -0.241370 1 U fxzz 134 0.712947 -0.240766 1 U fxzz - 67 0.585479 -0.060801 1 U fxxz 57 0.584015 -0.060649 1 U fxxz - 146 0.548011 -0.027281 1 U fyyz 136 0.546641 -0.027213 1 U fyyz - 123 -0.000631 -0.480101 1 U fxyz 124 -0.432120 0.145929 1 U fxzz - - Vector 58 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= -5.3D-15, 1.7D-14, 5.4D-15, r^2= 2.3D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 70 -0.957326 -0.000407 1 U fxzz 60 -0.954932 -0.000406 1 U fxzz - 143 -0.037041 0.783212 1 U fxyz 133 -0.036948 0.781254 1 U fxyz - 50 0.578787 0.000246 1 U fxzz 141 0.565719 -0.018114 1 U fxxz - 131 0.564305 -0.018069 1 U fxxz 68 0.550186 0.006982 1 U fxyy - 58 0.548810 0.006964 1 U fxyy 123 0.022394 -0.473521 1 U fxyz - - Vector 59 Occ=0.000000D+00 E=-9.648166D-01 - MO Center= 8.0D-15, -3.1D-14, -4.2D-14, r^2= 2.5D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 109 0.703970 -0.502922 1 U dxz 38 -0.577381 0.231444 1 U dzz - 103 -0.454945 0.325016 1 U dxz 34 -0.329643 -0.446726 1 U dxy - 36 0.448759 -0.144805 1 U dyy 111 -0.040034 0.450793 1 U dyz - 32 0.373136 -0.149572 1 U dzz 28 0.213034 0.288699 1 U dxy - 115 0.254664 -0.181934 1 U dxz 37 -0.069973 -0.302233 1 U dyz - - Vector 60 Occ=0.000000D+00 E=-9.648166D-01 - MO Center= -1.6D-15, 6.3D-15, 1.6D-14, r^2= 8.2D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 37 -0.186269 -0.820365 1 U dyz 112 0.621071 -0.170689 1 U dzz - 31 0.120378 0.530166 1 U dyz 110 -0.519192 0.132127 1 U dyy - 109 -0.275492 0.377023 1 U dxz 35 0.421777 -0.155108 1 U dxz - 106 -0.401371 0.110309 1 U dzz 34 0.338490 0.202963 1 U dxy - 104 0.335531 -0.085388 1 U dyy 43 -0.067384 -0.296770 1 U dyz - - Vector 61 Occ=0.000000D+00 E=-9.648166D-01 - MO Center= -2.9D-15, -4.1D-15, -1.2D-14, r^2= 2.0D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 108 -0.135210 -0.997201 1 U dxy 35 0.995741 -0.135416 1 U dxz - 37 0.098245 0.943406 1 U dyz 102 0.087380 0.644447 1 U dxy - 29 -0.643504 0.087513 1 U dxz 31 -0.063492 -0.609682 1 U dyz - 114 -0.048913 -0.360741 1 U dxy 41 0.360213 -0.048987 1 U dxz - 43 0.035541 0.341281 1 U dyz 96 0.032284 0.238101 1 U dxy - - Vector 62 Occ=0.000000D+00 E=-9.648166D-01 - MO Center= -8.2D-15, 3.9D-15, 4.6D-15, r^2= 1.4D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.894115 -0.820036 1 U dyz 105 0.577827 0.529953 1 U dyz - 109 0.211027 -0.652401 1 U dxz 34 -0.588894 -0.271604 1 U dxy - 103 -0.136377 0.421618 1 U dxz 117 -0.323450 -0.296651 1 U dyz - 28 0.380576 0.175526 1 U dxy 38 0.304504 -0.120857 1 U dzz - 36 -0.274216 0.152611 1 U dyy 99 0.213487 0.195799 1 U dyz - - Vector 63 Occ=0.000000D+00 E=-9.648166D-01 - MO Center= -6.4D-15, 5.7D-15, -4.7D-15, r^2= 8.2D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 108 -0.290106 0.772970 1 U dxy 107 -0.702145 -0.264744 1 U dxx - 35 0.631320 0.239381 1 U dxz 102 0.187483 -0.499537 1 U dxy - 110 0.464309 0.177958 1 U dyy 101 0.453765 0.171092 1 U dxx - 29 -0.407994 -0.154702 1 U dxz 104 -0.300063 -0.115006 1 U dyy - 114 -0.104947 0.279625 1 U dxy 113 -0.254004 -0.095772 1 U dxx - - Vector 64 Occ=0.000000D+00 E=-9.648166D-01 - MO Center= 2.3D-14, -1.2D-14, -8.1D-15, r^2= 2.1D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 34 -0.816075 -0.445642 1 U dxy 33 -0.345458 0.662885 1 U dxx - 28 0.527393 0.287999 1 U dxy 109 -0.245273 0.509696 1 U dxz - 36 0.238428 -0.435892 1 U dyy 27 0.223254 -0.428394 1 U dxx - 103 0.158509 -0.329394 1 U dxz 40 -0.295218 -0.161213 1 U dxy - 30 -0.154085 0.281698 1 U dyy 39 -0.124971 0.239801 1 U dxx - - Vector 65 Occ=0.000000D+00 E=-9.430484D-01 - MO Center= 3.0D-15, 3.6D-15, -4.6D-15, r^2= 7.1D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 4 3.883573 0.686883 1 U s 30 -0.879223 -0.155507 1 U dyy - 32 -0.879223 -0.155507 1 U dzz 27 -0.879223 -0.155507 1 U dxx - 33 -0.743959 -0.131583 1 U dxx 38 -0.743959 -0.131583 1 U dzz - 36 -0.743959 -0.131583 1 U dyy 1 0.484593 0.085709 1 U s - 5 0.164849 0.029157 1 U s - - Vector 66 Occ=0.000000D+00 E=-9.430484D-01 - MO Center= -5.2D-18, -4.8D-18, 7.2D-18, r^2= 2.4D-06 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 78 3.943835 -0.010641 1 U s 104 -0.892866 0.002409 1 U dyy - 106 -0.892866 0.002409 1 U dzz 101 -0.892866 0.002409 1 U dxx - 107 -0.755504 0.002038 1 U dxx 112 -0.755504 0.002038 1 U dzz - 110 -0.755504 0.002038 1 U dyy 75 0.492112 -0.001328 1 U s - 79 0.167407 -0.000452 1 U s - - Vector 67 Occ=0.000000D+00 E=-8.536532D-01 - MO Center= -5.9D-16, -1.8D-16, 2.9D-15, r^2= 8.9D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 89 0.942479 1.387435 1 U px 17 0.942479 1.387435 1 U pz - 90 -1.387435 0.942479 1 U py 139 -0.556767 -0.819624 1 U fxxx - 144 -0.556767 -0.819624 1 U fxzz 142 -0.556767 -0.819624 1 U fxyy - 74 -0.556767 -0.819624 1 U fzzz 72 -0.556767 -0.819624 1 U fyyz - 67 -0.556767 -0.819624 1 U fxxz 145 0.819624 -0.556767 1 U fyyy - - Vector 68 Occ=0.000000D+00 E=-8.536532D-01 - MO Center= 7.0D-15, 9.9D-16, 3.9D-16, r^2= 2.8D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 15 -1.677272 0.000000 1 U px 16 0.000000 1.677272 1 U py - 91 1.677272 0.000000 1 U pz 65 0.990844 0.000000 1 U fxxx - 70 0.990844 0.000000 1 U fxzz 68 0.990844 0.000000 1 U fxyy - 71 0.000000 -0.990844 1 U fyyy 66 0.000000 -0.990844 1 U fxxy - 73 0.000000 -0.990844 1 U fyzz 146 -0.990844 0.000000 1 U fyyz - - Vector 69 Occ=0.000000D+00 E=-7.842504D-01 - MO Center= -1.6D-16, 1.0D-15, 1.9D-15, r^2= 1.8D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 17 -1.433128 2.364453 1 U pz 74 0.721105 -1.189719 1 U fzzz - 67 0.721105 -1.189719 1 U fxxz 72 0.721105 -1.189719 1 U fyyz - 89 0.776279 -1.149275 1 U px 90 1.215178 0.656850 1 U py - 139 -0.390599 0.578279 1 U fxxx 144 -0.390599 0.578279 1 U fxzz - 142 -0.390599 0.578279 1 U fxyy 145 -0.611439 -0.330506 1 U fyyy - - Vector 70 Occ=0.000000D+00 E=-7.842504D-01 - MO Center= -2.4D-15, 1.3D-15, 1.2D-15, r^2= 5.7D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 15 -2.538841 0.130004 1 U px 91 -2.209933 0.000000 1 U pz - 65 1.277465 -0.065414 1 U fxxx 70 1.277465 -0.065414 1 U fxzz - 68 1.277465 -0.065414 1 U fxyy 148 1.111969 0.000000 1 U fzzz - 146 1.111969 0.000000 1 U fyyz 141 1.111969 0.000000 1 U fxxz - 18 0.557503 -0.028548 1 U px 94 0.485278 0.000000 1 U pz - - Vector 71 Occ=0.000000D+00 E=-7.842504D-01 - MO Center= -1.4D-16, -1.4D-17, -1.8D-20, r^2= 2.4D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 89 1.248430 -1.755487 1 U px 90 -1.796757 -1.183112 1 U py - 16 -0.037326 -1.208772 1 U py 139 -0.628171 0.883306 1 U fxxx - 144 -0.628171 0.883306 1 U fxzz 142 -0.628171 0.883306 1 U fxyy - 145 0.904072 0.595305 1 U fyyy 147 0.904072 0.595305 1 U fyzz - 140 0.904072 0.595305 1 U fxxy 91 0.694407 0.000000 1 U pz - - Vector 72 Occ=0.000000D+00 E=-7.842504D-01 - MO Center= 1.5D-15, 7.2D-16, 1.5D-16, r^2= 8.2D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.173460 2.457309 1 U py 91 -1.512546 0.000000 1 U pz - 71 -0.087280 -1.236441 1 U fyyy 66 -0.087280 -1.236441 1 U fxxy - 73 -0.087280 -1.236441 1 U fyzz 90 -0.899147 -0.552332 1 U py - 89 0.566668 -0.877976 1 U px 15 0.944763 -0.173460 1 U px - 148 0.761066 0.000000 1 U fzzz 146 0.761066 0.000000 1 U fyyz - - Vector 73 Occ=0.000000D+00 E=-6.359587D-01 - MO Center= 1.4D-15, 3.1D-15, -1.5D-15, r^2= 1.0D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 111 -1.801972 0.519660 1 U dyz 117 1.584398 -0.456915 1 U dyz - 109 0.338332 1.170725 1 U dxz 115 -0.297481 -1.029369 1 U dxz - 38 0.285997 0.990899 1 U dzz 44 -0.251465 -0.871256 1 U dzz - 36 -0.233662 -0.811073 1 U dyy 42 0.205449 0.713143 1 U dyy - 34 0.631248 -0.181327 1 U dxy 105 0.562772 -0.162294 1 U dyz - - Vector 74 Occ=0.000000D+00 E=-6.359587D-01 - MO Center= 4.6D-16, 7.9D-15, 2.6D-14, r^2= 3.4D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 37 -1.068274 1.392533 1 U dyz 43 0.939288 -1.224395 1 U dyz - 35 -1.224465 -0.890762 1 U dxz 41 1.076621 0.783209 1 U dxz - 112 0.872333 0.653012 1 U dzz 118 -0.767005 -0.574166 1 U dzz - 110 -0.520200 -0.415262 1 U dyy 116 0.457390 0.365122 1 U dyy - 31 0.333631 -0.434900 1 U dyz 29 0.382411 0.278193 1 U dxz - - Vector 75 Occ=0.000000D+00 E=-6.359587D-01 - MO Center= -5.0D-15, 1.1D-15, 6.1D-15, r^2= 1.7D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 108 -0.783124 1.756999 1 U dxy 114 0.688568 -1.544855 1 U dxy - 35 1.089050 0.441601 1 U dxz 41 -0.957556 -0.388282 1 U dxz - 107 0.948683 0.408242 1 U dxx 113 -0.834137 -0.358950 1 U dxx - 110 -0.808316 -0.374882 1 U dyy 116 0.710718 0.329618 1 U dyy - 37 -0.341523 0.667949 1 U dyz 43 0.300286 -0.587299 1 U dyz - - Vector 76 Occ=0.000000D+00 E=-6.359587D-01 - MO Center= 8.5D-15, -8.0D-16, 1.6D-15, r^2= 4.3D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 34 1.758883 -0.477310 1 U dxy 40 -1.546512 0.419678 1 U dxy - 109 -0.390621 -1.433991 1 U dxz 115 0.343456 1.260847 1 U dxz - 33 0.289310 1.064291 1 U dxx 39 -0.254378 -0.935786 1 U dxx - 36 -0.188000 -0.694592 1 U dyy 42 0.165300 0.610725 1 U dyy - 28 -0.549315 0.149068 1 U dxy 103 0.121994 0.447848 1 U dxz - - Vector 77 Occ=0.000000D+00 E=-6.197351D-01 - MO Center= 6.5D-16, -7.3D-17, 3.9D-16, r^2= 1.0D-02 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 78 7.817754 -0.186460 1 U s 79 -2.108465 0.050289 1 U s - 104 -1.085957 0.025901 1 U dyy 101 -1.085957 0.025901 1 U dxx - 106 -1.085957 0.025901 1 U dzz 112 -1.066226 0.025430 1 U dzz - 107 -1.066226 0.025430 1 U dxx 110 -1.066226 0.025430 1 U dyy - 77 -0.903945 0.021560 1 U s 116 -0.454033 0.010829 1 U dyy - - Vector 78 Occ=0.000000D+00 E=-6.197351D-01 - MO Center= -2.2D-14, 6.3D-16, -1.9D-15, r^2= 6.7D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 4 -4.961962 -6.044086 1 U s 5 1.338252 1.630103 1 U s - 27 0.689262 0.839579 1 U dxx 32 0.689262 0.839579 1 U dzz - 30 0.689262 0.839579 1 U dyy 36 0.676738 0.824324 1 U dyy - 38 0.676738 0.824324 1 U dzz 33 0.676738 0.824324 1 U dxx - 3 0.573738 0.698861 1 U s 39 0.288177 0.351023 1 U dxx - - Vector 79 Occ=0.000000D+00 E=-6.178045D-01 - MO Center= 2.4D-15, 1.4D-14, -7.2D-15, r^2= 6.4D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.069703 -1.549594 1 U dyz 38 1.293641 -0.004469 1 U dzz - 117 0.057467 1.277568 1 U dyz 44 -1.066546 0.003684 1 U dzz - 36 -1.063499 -0.077849 1 U dyy 109 -1.037687 -0.060766 1 U dxz - 42 0.876805 0.064183 1 U dyy 115 0.855524 0.050099 1 U dxz - 34 -0.225401 0.577404 1 U dxy 105 0.025425 0.565236 1 U dyz - - Vector 80 Occ=0.000000D+00 E=-6.178045D-01 - MO Center= -1.6D-14, 3.9D-15, -1.6D-14, r^2= 2.2D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 37 -0.274217 -1.484952 1 U dyz 112 1.305030 -0.296177 1 U dzz - 43 0.226079 1.224273 1 U dyz 35 1.125109 -0.318136 1 U dxz - 118 -1.075936 0.244184 1 U dzz 41 -0.927600 0.262289 1 U dxz - 110 -0.930563 0.198101 1 U dyy 116 0.767205 -0.163325 1 U dyy - 31 0.100024 0.541657 1 U dyz 111 0.066642 -0.490374 1 U dyz - - Vector 81 Occ=0.000000D+00 E=-6.178045D-01 - MO Center= 3.4D-15, -5.6D-15, -4.7D-15, r^2= 3.9D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 35 1.163502 0.949486 1 U dxz 37 -0.940274 1.000705 1 U dyz - 109 0.098323 1.356468 1 U dxz 111 1.317796 -0.125772 1 U dyz - 41 -0.959252 -0.782807 1 U dxz 34 1.167810 -0.042986 1 U dxy - 43 0.775212 -0.825034 1 U dyz 115 -0.081062 -1.118344 1 U dxz - 117 -1.086461 0.103693 1 U dyz 40 -0.962804 0.035440 1 U dxy - - Vector 82 Occ=0.000000D+00 E=-6.178045D-01 - MO Center= -2.2D-16, -4.3D-16, 9.5D-15, r^2= 3.5D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 35 -0.730747 -1.293873 1 U dxz 109 -0.270951 1.363245 1 U dxz - 37 1.246409 -0.576888 1 U dyz 111 1.315638 0.212613 1 U dyz - 41 0.602466 1.066737 1 U dxz 108 -0.904230 0.705436 1 U dxy - 115 0.223386 -1.123931 1 U dxz 43 -1.027605 0.475617 1 U dyz - 34 1.038146 0.407827 1 U dxy 117 -1.084681 -0.175290 1 U dyz - - Vector 83 Occ=0.000000D+00 E=-6.178045D-01 - MO Center= 1.3D-15, 3.0D-16, -4.0D-16, r^2= 4.2D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 108 0.505271 1.964204 1 U dxy 114 -0.416572 -1.619394 1 U dxy - 107 -1.226937 0.437752 1 U dxx 113 1.011552 -0.360906 1 U dxx - 110 0.926632 -0.325489 1 U dyy 116 -0.763964 0.268351 1 U dyy - 102 -0.184305 -0.716471 1 U dxy 35 0.489671 -0.370233 1 U dxz - 41 -0.403711 0.305240 1 U dxz 109 -0.102448 -0.487054 1 U dxz - - Vector 84 Occ=0.000000D+00 E=-6.178045D-01 - MO Center= 2.3D-14, -3.6D-15, 1.9D-15, r^2= 5.3D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 34 -1.453252 1.064165 1 U dxy 40 1.198138 -0.877354 1 U dxy - 33 0.941954 1.047155 1 U dxx 39 -0.776597 -0.863330 1 U dxx - 109 0.819744 0.641058 1 U dxz 36 -0.575564 -0.729291 1 U dyy - 115 -0.675840 -0.528522 1 U dxz 42 0.474525 0.601266 1 U dyy - 28 0.530094 -0.388169 1 U dxy 27 -0.343591 -0.381964 1 U dxx - - Vector 85 Occ=0.000000D+00 E=-5.689409D-01 - MO Center= 9.4D-15, 4.8D-15, 1.2D-15, r^2= 5.6D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 15 -1.448143 0.000000 1 U px 16 0.000000 1.448143 1 U py - 91 1.448143 0.000000 1 U pz 65 1.429878 0.000000 1 U fxxx - 70 1.429878 0.000000 1 U fxzz 68 1.429878 0.000000 1 U fxyy - 71 0.000000 -1.429878 1 U fyyy 148 -1.429878 0.000000 1 U fzzz - 73 0.000000 -1.429878 1 U fyzz 146 -1.429878 0.000000 1 U fyyz - - Vector 86 Occ=0.000000D+00 E=-5.689409D-01 - MO Center= 6.3D-16, 1.8D-15, -2.1D-15, r^2= 2.1D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 89 -0.274717 -1.421847 1 U px 17 -0.274717 -1.421847 1 U pz - 90 1.421847 -0.274717 1 U py 139 0.271252 1.403914 1 U fxxx - 144 0.271252 1.403914 1 U fxzz 142 0.271252 1.403914 1 U fxyy - 74 0.271252 1.403914 1 U fzzz 145 -1.403914 0.271252 1 U fyyy - 67 0.271252 1.403914 1 U fxxz 147 -1.403914 0.271252 1 U fyzz - - Vector 87 Occ=0.000000D+00 E=-5.486493D-01 - MO Center= -2.6D-16, -6.7D-16, 3.9D-16, r^2= 2.3D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 62 -1.941108 -0.027761 1 U fyyz 72 1.811315 0.025905 1 U fyyz - 137 -0.096333 1.796903 1 U fyzz 147 0.089892 -1.676753 1 U fyzz - 132 -1.352260 0.082171 1 U fxyy 142 1.261841 -0.076676 1 U fxyy - 134 0.919645 0.123545 1 U fxzz 144 -0.858153 -0.115285 1 U fxzz - 135 -0.013602 -0.823342 1 U fyyy 145 0.012693 0.768289 1 U fyyy - - Vector 88 Occ=0.000000D+00 E=-5.486493D-01 - MO Center= -3.0D-15, -5.8D-18, -1.6D-16, r^2= 1.5D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 63 -0.004419 -1.789411 1 U fyzz 73 0.004123 1.669761 1 U fyzz - 60 1.453612 0.004419 1 U fxzz 70 -1.356416 -0.004123 1 U fxzz - 131 1.274805 0.008046 1 U fxxz 56 -0.006462 1.252990 1 U fxxy - 141 -1.189565 -0.007508 1 U fxxz 66 0.006030 -1.169209 1 U fxxy - 136 1.157462 -0.008046 1 U fyyz 146 -1.080068 0.007508 1 U fyyz - - Vector 89 Occ=0.000000D+00 E=-5.486493D-01 - MO Center= -3.1D-16, -1.7D-16, 1.3D-16, r^2= 7.4D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 130 -1.275659 1.296024 1 U fxxy 140 1.190362 -1.209365 1 U fxxy - 57 1.125871 1.203306 1 U fxxz 67 -1.050589 -1.122846 1 U fxxz - 134 -0.855813 -1.017377 1 U fxzz 132 -0.960608 -0.841847 1 U fxyy - 144 0.798589 0.949350 1 U fxzz 142 0.896377 0.785557 1 U fxyy - 137 0.717872 -0.485850 1 U fyzz 129 0.605474 0.619741 1 U fxxx - - Vector 90 Occ=0.000000D+00 E=-5.486493D-01 - MO Center= -1.8D-15, -2.2D-15, -2.1D-17, r^2= 2.0D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 58 -1.895843 -0.019837 1 U fxyy 68 1.769077 0.018510 1 U fxyy - 56 0.019837 -1.611296 1 U fxxy 136 1.581424 0.000917 1 U fyyz - 66 -0.018510 1.503556 1 U fxxy 146 -1.475682 -0.000856 1 U fyyz - 63 -0.004272 -0.996654 1 U fyzz 73 0.003986 0.930013 1 U fyzz - 61 -0.005188 0.869317 1 U fyyy 71 0.004841 -0.811190 1 U fyyy - - Vector 91 Occ=0.000000D+00 E=-5.486493D-01 - MO Center= 1.4D-15, -1.6D-15, 1.0D-15, r^2= 1.3D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 59 0.230115 -3.380184 1 U fxyz 69 -0.214729 3.154167 1 U fxyz - 134 -1.444941 -0.105372 1 U fxzz 57 1.405441 0.103007 1 U fxxz - 144 1.348325 0.098327 1 U fxzz 67 -1.311466 -0.096119 1 U fxxz - 132 1.120452 0.073584 1 U fxyy 142 -1.045533 -0.068663 1 U fxyy - 130 0.060622 -0.972789 1 U fxxy 62 -0.962453 -0.064121 1 U fyyz - - Vector 92 Occ=0.000000D+00 E=-5.486493D-01 - MO Center= 1.1D-15, -1.5D-15, 1.7D-15, r^2= 1.6D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 133 0.048224 3.298748 1 U fxyz 143 -0.044999 -3.078176 1 U fxyz - 60 1.610951 -0.019206 1 U fxzz 131 1.603946 -0.023903 1 U fxxz - 70 -1.503234 0.017922 1 U fxzz 141 -1.496698 0.022305 1 U fxxz - 58 -0.968488 0.005115 1 U fxyy 136 -0.940469 0.023903 1 U fyyz - 123 -0.013465 -0.921092 1 U fxyz 68 0.903730 -0.004773 1 U fxyy - - Vector 93 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= -7.2D-15, 3.4D-15, 1.5D-15, r^2= 2.4D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 56 -0.017399 -1.467385 1 U fxxy 66 0.015859 1.337507 1 U fxxy - 60 1.327461 -0.003056 1 U fxzz 58 1.316583 -0.014886 1 U fxyy - 70 -1.209967 0.002785 1 U fxzz 68 -1.200053 0.013568 1 U fxyy - 131 -1.176660 0.000543 1 U fxxz 141 1.072513 -0.000495 1 U fxxz - 136 -0.944322 -0.000543 1 U fyyz 55 -0.881348 0.005981 1 U fxxx - - Vector 94 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= 4.0D-15, 3.0D-15, 5.1D-15, r^2= 1.2D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 130 0.800755 -1.044954 1 U fxxy 132 -0.992434 -0.777448 1 U fxyy - 62 -0.999514 -0.724664 1 U fyyz 140 -0.729880 0.952466 1 U fxxy - 137 0.701356 -0.946994 1 U fyzz 142 0.904593 0.708636 1 U fxyy - 72 0.911047 0.660524 1 U fyyz 134 -0.884142 -0.637482 1 U fxzz - 147 -0.639279 0.863175 1 U fyzz 57 -0.831621 -0.614174 1 U fxxz - - Vector 95 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= -3.4D-16, 9.7D-16, -3.6D-16, r^2= 8.2D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 63 0.017022 2.293007 1 U fyzz 73 -0.015516 -2.090053 1 U fyzz - 136 1.940065 0.002042 1 U fyyz 146 -1.768350 -0.001862 1 U fyyz - 56 -0.016798 -1.233734 1 U fxxy 66 0.015311 1.124536 1 U fxxy - 58 0.880792 0.002267 1 U fxyy 68 -0.802833 -0.002066 1 U fxyy - 133 -0.038130 -0.705883 1 U fxyz 53 -0.005039 -0.678714 1 U fyzz - - Vector 96 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= 1.6D-15, -5.9D-15, -2.4D-15, r^2= 1.0D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 137 1.126078 -1.648098 1 U fyzz 62 -1.375860 -1.288075 1 U fyyz - 147 -1.026409 1.502225 1 U fyzz 72 1.254083 1.174067 1 U fyyz - 130 -0.891931 1.003509 1 U fxxy 132 0.731271 1.053928 1 U fxyy - 140 0.812986 -0.914688 1 U fxxy 142 -0.666546 -0.960644 1 U fxyy - 134 0.755713 0.143140 1 U fxzz 144 -0.688824 -0.130470 1 U fxzz - - Vector 97 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= -5.8D-15, 4.2D-16, 1.6D-16, r^2= 1.4D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 133 0.143889 3.859160 1 U fxyz 143 -0.131153 -3.517586 1 U fxyz - 58 1.475269 -0.047339 1 U fxyy 68 -1.344693 0.043149 1 U fxyy - 136 1.224440 -0.030277 1 U fyyz 123 -0.042590 -1.142284 1 U fxyz - 146 -1.116064 0.027598 1 U fyyz 60 -1.063591 0.041667 1 U fxzz - 70 0.969453 -0.037979 1 U fxzz 131 -0.865989 0.030277 1 U fxxz - - Vector 98 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= 1.3D-15, -1.4D-15, -1.4D-15, r^2= 2.5D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 59 3.273195 0.595244 1 U fxyz 69 -2.983484 -0.542559 1 U fxyz - 57 0.685555 -1.846075 1 U fxxz 67 -0.624876 1.682679 1 U fxxz - 130 -1.410281 -0.404116 1 U fxxy 140 1.285457 0.368348 1 U fxxy - 62 -0.355543 1.051686 1 U fyyz 72 0.324074 -0.958601 1 U fyyz - 49 -0.968843 -0.176188 1 U fxyz 137 0.584912 -0.057921 1 U fyzz - - Vector 99 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= -7.7D-17, 1.8D-16, -8.5D-16, r^2= 1.2D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 59 2.095828 0.403151 1 U fxyz 134 -0.745818 1.977980 1 U fxzz - 69 -1.910326 -0.367468 1 U fxyz 144 0.679806 -1.802909 1 U fxzz - 132 0.889069 -1.518362 1 U fxyy 142 -0.810378 1.383972 1 U fxyy - 57 -0.544243 0.930066 1 U fxxz 67 0.496072 -0.847746 1 U fxxz - 137 0.844665 -0.097344 1 U fyzz 130 0.470448 0.687494 1 U fxxy - - Vector 100 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= -4.0D-15, 2.2D-15, -3.1D-15, r^2= 2.1D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 131 2.053715 -0.010482 1 U fxxz 141 -1.871941 0.009554 1 U fxxz - 60 -1.766645 0.000539 1 U fxzz 70 1.610279 -0.000491 1 U fxzz - 56 -0.015964 -1.601782 1 U fxxy 66 0.014551 1.460009 1 U fxxy - 58 1.314713 -0.006021 1 U fxyy 68 -1.198347 0.005488 1 U fxyy - 61 0.005501 0.613522 1 U fyyy 121 -0.607885 0.003103 1 U fxxz - - Vector 101 Occ=0.000000D+00 E=-5.196836D-01 - MO Center= -5.8D-14, -8.9D-16, -8.2D-15, r^2= 1.1D+01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 15 4.875302 -0.246823 1 U px 68 -3.424829 0.173390 1 U fxyy - 70 -3.424829 0.173390 1 U fxzz 65 -3.424829 0.173390 1 U fxxx - 16 0.246823 2.441526 1 U py 91 2.433776 0.000000 1 U pz - 73 -0.173390 -1.715137 1 U fyzz 66 -0.173390 -1.715137 1 U fxxy - 71 -0.173390 -1.715137 1 U fyyy 18 1.718543 -0.087005 1 U px - - Vector 102 Occ=0.000000D+00 E=-5.196836D-01 - MO Center= -1.2D-16, -6.1D-17, -2.9D-16, r^2= 1.7D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 89 1.171870 -4.633239 1 U px 142 -0.823221 3.254783 1 U fxyy - 144 -0.823221 3.254783 1 U fxzz 139 -0.823221 3.254783 1 U fxxx - 17 -0.611739 3.184659 1 U pz 72 0.429737 -2.237177 1 U fyyz - 67 0.429737 -2.237177 1 U fxxz 74 0.429737 -2.237177 1 U fzzz - 92 0.413084 -1.633216 1 U px 90 -1.448580 -0.560131 1 U py - - Vector 103 Occ=0.000000D+00 E=-5.196836D-01 - MO Center= -1.4D-16, 8.0D-17, -4.0D-16, r^2= 1.3D-02 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 90 -3.266314 0.004164 1 U py 16 -0.107596 -2.993115 1 U py - 91 2.966735 0.000000 1 U pz 17 -0.126356 -2.623323 1 U pz - 140 2.294538 -0.002925 1 U fxxy 147 2.294538 -0.002925 1 U fyzz - 145 2.294538 -0.002925 1 U fyyy 66 0.075585 2.102620 1 U fxxy - 73 0.075585 2.102620 1 U fyzz 71 0.075585 2.102620 1 U fyyy - - Vector 104 Occ=0.000000D+00 E=-5.196836D-01 - MO Center= 1.8D-16, 1.5D-16, 3.1D-16, r^2= 1.4D-02 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 90 3.281681 0.016734 1 U py 91 3.020251 0.000000 1 U pz - 16 -0.093023 -2.974481 1 U py 17 0.138102 2.533245 1 U pz - 140 -2.305333 -0.011755 1 U fxxy 147 -2.305333 -0.011755 1 U fyzz - 145 -2.305333 -0.011755 1 U fyyy 141 -2.121682 0.000000 1 U fxxz - 146 -2.121682 0.000000 1 U fyyz 148 -2.121682 0.000000 1 U fzzz - - Vector 105 Occ=0.000000D+00 E=-4.298554D-01 - MO Center= -1.3D-14, -1.5D-14, 2.1D-15, r^2= 2.6D+01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 4 -20.079260 2.500420 1 U s 5 -11.771138 1.465830 1 U s - 3 6.168288 -0.768121 1 U s 39 6.160182 -0.767112 1 U dxx - 42 6.160182 -0.767112 1 U dyy 44 6.160182 -0.767112 1 U dzz - 38 5.308408 -0.661043 1 U dzz 36 5.308408 -0.661043 1 U dyy - 33 5.308408 -0.661043 1 U dxx 27 2.414603 -0.300684 1 U dxx - - Vector 106 Occ=0.000000D+00 E=-4.298554D-01 - MO Center= 6.4D-17, 3.4D-17, -1.5D-16, r^2= 1.0D-03 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 78 20.006904 3.025318 1 U s 79 11.728721 1.773543 1 U s - 77 -6.146060 -0.929368 1 U s 113 -6.137984 -0.928147 1 U dxx - 118 -6.137984 -0.928147 1 U dzz 116 -6.137984 -0.928147 1 U dyy - 110 -5.289280 -0.799811 1 U dyy 112 -5.289280 -0.799811 1 U dzz - 107 -5.289280 -0.799811 1 U dxx 101 -2.405902 -0.363805 1 U dxx - - Vector 107 Occ=0.000000D+00 E=-1.685024D-01 - MO Center= 5.4D-13, 5.4D-14, -1.3D-13, r^2= 1.1D+01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 4 -61.585288 49.347162 1 U s 3 19.400940 -15.545618 1 U s - 36 17.311487 -13.871377 1 U dyy 38 17.311487 -13.871377 1 U dzz - 33 17.311487 -13.871377 1 U dxx 5 -9.863167 7.903175 1 U s - 39 8.262566 -6.620643 1 U dxx 44 8.262566 -6.620643 1 U dzz - 42 8.262566 -6.620643 1 U dyy 27 3.499950 -2.804445 1 U dxx - - Vector 108 Occ=0.000000D+00 E=-1.685024D-01 - MO Center= -7.7D-20, -1.8D-21, 5.3D-18, r^2= 2.1D-09 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 78 -78.916758 -0.188523 1 U s 77 24.860796 0.059390 1 U s - 110 22.183324 0.052993 1 U dyy 112 22.183324 0.052993 1 U dzz - 107 22.183324 0.052993 1 U dxx 79 -12.638882 -0.030193 1 U s - 118 10.587836 0.025293 1 U dzz 113 10.587836 0.025293 1 U dxx - 116 10.587836 0.025293 1 U dyy 101 4.484913 0.010714 1 U dxx - - Vector 109 Occ=0.000000D+00 E=-1.598998D-01 - MO Center= -4.4D-13, -1.4D-16, 7.8D-17, r^2= 3.3D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 15 -18.128461 0.000000 1 U px 16 0.000000 18.128461 1 U py - 91 18.128461 0.000000 1 U pz 68 8.204403 0.000000 1 U fxyy - 70 8.204403 0.000000 1 U fxzz 65 8.204403 0.000000 1 U fxxx - 73 0.000000 -8.204403 1 U fyzz 66 0.000000 -8.204403 1 U fxxy - 71 0.000000 -8.204403 1 U fyyy 146 -8.204403 0.000000 1 U fyyz - - Vector 110 Occ=0.000000D+00 E=-1.598998D-01 - MO Center= 2.1D-16, 1.8D-17, 1.3D-13, r^2= 8.0D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 89 9.012942 15.729208 1 U px 17 9.012942 15.729208 1 U pz - 90 -15.729208 9.012942 1 U py 144 -4.078990 -7.118572 1 U fxzz - 142 -4.078990 -7.118572 1 U fxyy 139 -4.078990 -7.118572 1 U fxxx - 72 -4.078990 -7.118572 1 U fyyz 67 -4.078990 -7.118572 1 U fxxz - 74 -4.078990 -7.118572 1 U fzzz 140 7.118572 -4.078990 1 U fxxy - - Vector 111 Occ=0.000000D+00 E=-3.277701D-02 - MO Center= -3.0D-14, 6.7D-16, 5.4D-16, r^2= 5.3D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 15 -30.254767 0.842094 1 U px 16 -0.842094 -22.206015 1 U py - 68 13.151956 -0.366064 1 U fxyy 70 13.151956 -0.366064 1 U fxzz - 65 13.151956 -0.366064 1 U fxxx 73 0.366064 9.653108 1 U fyzz - 66 0.366064 9.653108 1 U fxxy 71 0.366064 9.653108 1 U fyyy - 91 -8.048752 0.000000 1 U pz 55 6.318395 -0.175863 1 U fxxx - - Vector 112 Occ=0.000000D+00 E=-3.277701D-02 - MO Center= -3.9D-17, 2.0D-17, -5.0D-16, r^2= 1.2D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 89 -22.260677 -21.531878 1 U px 17 14.285872 13.594702 1 U pz - 144 9.676870 9.360056 1 U fxzz 142 9.676870 9.360056 1 U fxyy - 139 9.676870 9.360056 1 U fxxx 90 -7.937175 7.974805 1 U py - 72 -6.210167 -5.909711 1 U fyyz 67 -6.210167 -5.909711 1 U fxxz - 74 -6.210167 -5.909711 1 U fzzz 129 4.648912 4.496710 1 U fxxx - - Vector 113 Occ=0.000000D+00 E=-3.277701D-02 - MO Center= 2.4D-15, -1.8D-16, -4.1D-17, r^2= 3.9D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 91 -30.303818 0.000000 1 U pz 16 0.223647 22.118765 1 U py - 146 13.173279 0.000000 1 U fyyz 141 13.173279 0.000000 1 U fxxz - 148 13.173279 0.000000 1 U fzzz 73 -0.097221 -9.615180 1 U fyzz - 66 -0.097221 -9.615180 1 U fxxy 71 -0.097221 -9.615180 1 U fyyy - 15 -8.185053 -0.223647 1 U px 138 6.328639 0.000000 1 U fzzz - - Vector 114 Occ=0.000000D+00 E=-3.277701D-02 - MO Center= -3.8D-17, 2.3D-17, 2.5D-16, r^2= 5.0D-01 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 90 27.153470 -10.917804 1 U py 17 9.251072 22.552589 1 U pz - 147 -11.803801 4.746045 1 U fyzz 140 -11.803801 4.746045 1 U fxxy - 145 -11.803801 4.746045 1 U fyyy 72 -4.021505 -9.803766 1 U fyyz - 67 -4.021505 -9.803766 1 U fxxz 74 -4.021505 -9.803766 1 U fzzz - 135 -5.670722 2.280071 1 U fyyy 130 -5.670722 2.280071 1 U fxxy - - Vector 115 Occ=0.000000D+00 E= 8.417037D-01 - MO Center= 1.9D-13, 1.3D-15, -9.2D-16, r^2= 1.6D+00 - Bfn. Coefficient Function Bfn. Coefficient Function - ---- ------------------- ------------ ---- ------------------- ------------ - 15 -28.433390 0.000000 1 U px 16 0.000000 28.433390 1 U py - 91 28.433390 0.000000 1 U pz 70 11.434756 0.000000 1 U fxzz - 68 11.434756 0.000000 1 U fxyy 65 11.434756 0.000000 1 U fxxx - 73 0.000000 -11.434756 1 U fyzz 71 0.000000 -11.434756 1 U fyyy - 66 0.000000 -11.434756 1 U fxxy 146 -11.434756 0.000000 1 U fyyz - - - --------------------------------------------- - Total Density - Mulliken Population Analysis - --------------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 U 14 8.00 -0.68 2.01 0.95 -0.04 0.00 -0.68 4.69 1.70 -0.15 0.00 -0.16 -0.10 0.02 0.00 0.44 0.00 0.00 - - -------------------------------------------- - Spin Density - Mulliken Population Analysis - -------------------------------------------- - - Atom Charge Shell Charges - ----------- ------ ------------------------------------------------------- - 1 U 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - - alpha - beta orbital overlaps - ----------------------------- - - - alpha 1 2 3 4 5 6 7 8 9 10 - beta 2 2 2 2 2 9 10 11 9 10 - overlap 1.060 1.445 0.611 0.043 0.004 0.250 0.250 0.250 0.679 0.679 - - - alpha 11 12 13 14 15 16 17 18 19 20 - beta 11 9 10 11 9 10 11 9 10 11 - overlap 0.679 0.241 0.241 0.241 0.107 0.107 0.107 0.002 0.002 0.002 - - - alpha 21 22 23 24 25 26 27 28 29 30 - beta 2 2 2 2 2 2 2 9 2 2 - overlap 0.047 0.000 0.000 0.047 0.000 0.047 0.038 0.000 0.000 0.038 - - - alpha 31 32 33 34 35 36 37 38 39 40 - beta 2 2 2 2 2 2 2 2 2 9 + beta 2 2 2 2 2 2 2 2 2 11 overlap 0.000 0.038 0.015 0.000 0.000 0.015 0.000 0.015 0.004 0.000 @@ -3186,7 +1854,10 @@ task sodft energy = 0.0884 (Exact = 0.0000) - Task times cpu: 20.3s wall: 20.3s + Parallel integral file used 16 records with 0 large values + + + Task times cpu: 1.1s wall: 1.2s NWChem Input Module @@ -3283,23 +1954,23 @@ task sodft energy Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 U 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - Time prior to 1st pass: 22.9 + Time prior to 1st pass: 1.2 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.09 13092052 - Stack Space remaining (MW): 13.06 13061188 + Heap Space remaining (MW): 16.37 16368852 + Stack Space remaining (MW): 16.34 16337988 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -43.4343286855 -4.34D+01 7.36D-02 7.34D+00 24.1 + d= 0,ls=0.0,diis 1 -43.4343286855 -4.34D+01 7.36D-02 7.34D+00 1.6 7.36D-02 7.34D+00 - d= 0,ls=0.0,diis 2 -44.3396674401 -9.05D-01 7.32D-03 4.77D-02 28.7 + d= 0,ls=0.0,diis 2 -44.3396674401 -9.05D-01 7.32D-03 4.77D-02 2.7 7.32D-03 4.77D-02 - d= 0,ls=0.0,diis 3 -44.3467002447 -7.03D-03 8.63D-04 3.40D-04 33.3 + d= 0,ls=0.0,diis 3 -44.3467002447 -7.03D-03 8.63D-04 3.40D-04 3.8 8.63D-04 3.40D-04 - d= 0,ls=0.0,diis 4 -44.3467672083 -6.70D-05 2.42D-05 8.54D-07 37.9 + d= 0,ls=0.0,diis 4 -44.3467672083 -6.70D-05 2.42D-05 8.54D-07 4.9 2.42D-05 8.54D-07 - d= 0,ls=0.0,diis 5 -44.3467674111 -2.03D-07 6.52D-07 8.06D-10 42.4 + d= 0,ls=0.0,diis 5 -44.3467674111 -2.03D-07 6.52D-07 8.06D-10 6.0 6.52D-07 8.06D-10 @@ -3311,7 +1982,7 @@ task sodft energy Numeric. integr. density = 0.000000000000 - Total iterative time = 24.0s + Total iterative time = 5.9s @@ -3319,1140 +1990,1138 @@ task sodft energy ------------------------------------ Vector 2 Occ=1.000000D+00 E=-4.698670D+00 - MO Center= 4.2D-18, -3.3D-18, -2.3D-17, r^2= 1.7D-04 + MO Center= 2.1D-16, 2.1D-16, -2.5D-17, r^2= 5.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 76 1.201823 0.002364 1 U s 75 0.881243 0.001733 1 U s - 77 0.508096 0.000999 1 U s + 2 -0.362213 1.141079 1 U s 1 -0.265595 0.836702 1 U s + 3 -0.153133 0.482415 1 U s Vector 3 Occ=1.000000D+00 E=-3.884032D+00 - MO Center= 1.2D-16, -4.5D-17, 3.9D-17, r^2= 2.3D-01 + MO Center= -4.5D-16, 8.5D-17, -1.5D-16, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 0.681277 1 U py 15 -0.681277 0.000000 1 U px - 91 0.681277 0.000000 1 U pz 9 0.613704 0.000000 1 U px - 10 0.000000 -0.613704 1 U py 85 -0.613704 0.000000 1 U pz - 71 0.000000 -0.269815 1 U fyyy 73 0.000000 -0.269815 1 U fyzz - 66 0.000000 -0.269815 1 U fxxy 70 0.269815 0.000000 1 U fxzz + 17 0.677811 0.066433 1 U pz 89 0.677811 0.066433 1 U px + 90 -0.066433 0.677811 1 U py 11 -0.610582 -0.059844 1 U pz + 83 -0.610582 -0.059844 1 U px 84 0.059844 -0.610582 1 U py + 67 -0.268442 -0.026311 1 U fxxz 74 -0.268442 -0.026311 1 U fzzz + 72 -0.268442 -0.026311 1 U fyyz 144 -0.268442 -0.026311 1 U fxzz Vector 4 Occ=1.000000D+00 E=-3.884032D+00 - MO Center= -3.3D-17, 2.0D-17, 8.4D-17, r^2= 2.1D-01 + MO Center= 3.1D-17, 3.8D-18, 6.2D-17, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 0.649819 -0.204631 1 U pz 90 0.204631 0.649819 1 U py - 89 0.649819 -0.204631 1 U px 11 -0.585366 0.184334 1 U pz - 83 -0.585366 0.184334 1 U px 84 -0.184334 -0.585366 1 U py - 67 -0.257356 0.081043 1 U fxxz 74 -0.257356 0.081043 1 U fzzz - 72 -0.257356 0.081043 1 U fyyz 147 -0.081043 -0.257356 1 U fyzz + 91 0.681059 0.000000 1 U pz 16 0.000000 0.681059 1 U py + 15 -0.681059 0.000000 1 U px 85 -0.613508 0.000000 1 U pz + 9 0.613508 0.000000 1 U px 10 0.000000 -0.613508 1 U py + 141 -0.269729 0.000000 1 U fxxz 148 -0.269729 0.000000 1 U fzzz + 146 -0.269729 0.000000 1 U fyyz 73 0.000000 -0.269729 1 U fyzz Vector 5 Occ=1.000000D+00 E=-3.186566D+00 - MO Center= -4.2D-18, 5.5D-18, -1.6D-16, r^2= 1.9D-02 + MO Center= -1.7D-16, -1.2D-16, -1.1D-16, r^2= 2.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 84 0.166131 -0.519941 1 U py 83 0.422832 0.139451 1 U px - 87 0.120453 -0.376982 1 U py 86 0.306574 0.101109 1 U px - 90 0.090909 -0.284517 1 U py 89 0.231378 0.076309 1 U px - 81 0.066966 -0.209584 1 U py 80 0.170440 0.056212 1 U px + 10 0.075771 0.562579 1 U py 13 0.054938 0.407897 1 U py + 9 0.327408 -0.075771 1 U px 16 0.041463 0.307849 1 U py + 12 0.237387 -0.054938 1 U px 85 -0.235170 0.000000 1 U pz + 7 0.030543 0.226771 1 U py 15 0.179161 -0.041463 1 U px + 88 -0.170510 0.000000 1 U pz Vector 6 Occ=1.000000D+00 E=-3.186566D+00 - MO Center= -1.9D-16, -1.8D-16, 8.9D-17, r^2= 3.7D-01 + MO Center= 1.4D-16, -2.6D-16, -1.5D-16, r^2= 1.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 85 0.531168 0.000000 1 U pz 9 0.431623 0.128218 1 U px - 88 0.385122 0.000000 1 U pz 12 0.312947 0.092964 1 U px - 91 0.290660 0.000000 1 U pz 15 0.236188 0.070162 1 U px - 82 0.214109 0.000000 1 U pz 6 0.173983 0.051684 1 U px - 10 -0.128218 -0.099546 1 U py + 84 -0.112487 -0.557751 1 U py 87 -0.081558 -0.404396 1 U py + 90 -0.061554 -0.305207 1 U py 83 0.283989 -0.105543 1 U px + 11 0.273762 -0.006943 1 U pz 81 -0.045342 -0.224825 1 U py + 86 0.205906 -0.076524 1 U px 14 0.198491 -0.005034 1 U pz + 89 0.155401 -0.057754 1 U px Vector 7 Occ=1.000000D+00 E=-3.186566D+00 - MO Center= 3.6D-16, -4.8D-16, 2.3D-16, r^2= 2.5D-01 + MO Center= -1.9D-16, -3.1D-16, 2.5D-16, r^2= 2.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 10 0.282123 -0.481109 1 U py 13 0.204553 -0.348827 1 U py - 9 -0.240317 -0.282123 1 U px 16 0.154381 -0.263267 1 U py - 12 -0.174241 -0.204553 1 U px 85 0.240792 0.000000 1 U pz - 7 0.113722 -0.193931 1 U py 15 -0.131504 -0.154381 1 U px - 88 0.174586 0.000000 1 U pz + 11 -0.372979 -0.351052 1 U pz 83 0.394244 0.298244 1 U px + 14 -0.270428 -0.254529 1 U pz 86 0.285845 0.216241 1 U px + 17 -0.204098 -0.192099 1 U pz 89 0.215734 0.163202 1 U px + 8 -0.150345 -0.141506 1 U pz 80 0.158916 0.120220 1 U px Vector 8 Occ=1.000000D+00 E=-3.186566D+00 - MO Center= -1.7D-16, -3.7D-16, 5.6D-16, r^2= 5.7D-01 + MO Center= -3.1D-16, -3.7D-17, -2.7D-16, r^2= 4.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 11 0.558379 -0.136693 1 U pz 14 0.404852 -0.099109 1 U pz - 83 -0.365970 0.084602 1 U px 17 0.305550 -0.074800 1 U pz - 86 -0.265346 0.061341 1 U px 8 0.225078 -0.055100 1 U pz - 89 -0.200262 0.046295 1 U px 84 -0.052091 -0.192409 1 U py - 80 -0.147519 0.034102 1 U px + 85 -0.531279 0.000000 1 U pz 9 -0.470603 0.036104 1 U px + 88 -0.385203 0.000000 1 U pz 12 -0.341209 0.026177 1 U px + 91 -0.290721 0.000000 1 U pz 15 -0.257518 0.019757 1 U px + 82 -0.214154 0.000000 1 U pz 6 -0.189696 0.014553 1 U px Vector 9 Occ=0.000000D+00 E=-2.348152D+00 - MO Center= -4.5D-16, 7.6D-17, 3.2D-16, r^2= 1.1D-01 + MO Center= -1.8D-16, -5.0D-17, -1.0D-16, r^2= 1.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 -1.456838 -0.476867 1 U fxyz 120 -0.818470 0.615840 1 U fxxy - 122 -0.696511 -0.575093 1 U fxyy 49 -0.878894 0.177076 1 U fxyz - 127 0.664341 0.272932 1 U fyzz 48 0.465427 -0.518557 1 U fxyy - 46 0.518557 0.465153 1 U fxxy 52 -0.488518 0.369589 1 U fyyz - 50 -0.071980 0.476200 1 U fxzz 53 -0.476200 -0.070883 1 U fyzz + 123 -0.064817 -1.865876 1 U fxyz 49 0.901481 0.792178 1 U fxyz + 46 0.091973 1.099581 1 U fxxy 53 -0.001501 -0.919860 1 U fyzz + 48 0.896878 -0.091973 1 U fxyy 126 0.657249 0.028656 1 U fyyz + 52 0.308041 -0.521829 1 U fyyz 47 -0.410439 0.428428 1 U fxxz + 127 -0.432615 -0.233866 1 U fyzz 124 0.370397 -0.308081 1 U fxzz Vector 10 Occ=0.000000D+00 E=-2.348152D+00 - MO Center= -3.9D-16, -7.4D-17, -2.0D-18, r^2= 1.0D-01 + MO Center= -7.0D-17, 4.3D-16, -1.1D-16, r^2= 2.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 0.212906 1.116853 1 U fxyz 122 0.311541 -0.974826 1 U fxyy - 120 -0.861861 -0.267388 1 U fxxy 49 -0.511501 -0.650559 1 U fxyz - 46 0.687245 -0.434252 1 U fxxy 48 -0.430503 -0.687245 1 U fxyy - 126 -0.334984 0.612550 1 U fyyz 121 0.323737 -0.612550 1 U fxxz - 52 -0.098757 -0.533121 1 U fyyz 53 0.287601 0.362613 1 U fyzz + 49 1.184897 1.068575 1 U fxyz 123 -0.505965 0.941126 1 U fxyz + 52 0.819646 -0.604922 1 U fyyz 127 -0.528877 -0.654822 1 U fyzz + 48 -0.733567 0.342118 1 U fxyy 46 -0.342118 -0.702880 1 U fxxy + 47 -0.576970 0.497931 1 U fxxz 121 0.070799 0.533493 1 U fxxz + 126 0.021260 -0.533493 1 U fyyz 124 0.331254 -0.386222 1 U fxzz Vector 11 Occ=0.000000D+00 E=-2.348152D+00 - MO Center= -2.4D-16, -5.6D-17, 2.1D-16, r^2= 1.5D-01 + MO Center= 1.2D-16, -1.1D-16, 3.6D-16, r^2= 2.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 53 -0.032330 1.329954 1 U fyzz 50 -1.203746 0.032330 1 U fxzz - 126 -1.011250 -0.078453 1 U fyyz 121 -0.889025 0.078453 1 U fxxz - 128 0.633425 0.000000 1 U fzzz 49 -0.248748 -0.423912 1 U fxyz - 46 -0.106041 -0.385791 1 U fxxy 45 0.318704 -0.046124 1 U fxxx - 51 0.046124 -0.314721 1 U fyyy 48 0.247634 0.106041 1 U fxyy + 50 1.476694 -0.003626 1 U fxzz 121 1.191326 -0.023326 1 U fxxz + 53 0.003626 -0.976386 1 U fyzz 123 -0.028524 0.707928 1 U fxyz + 126 0.648484 0.023326 1 U fyyz 128 -0.613270 0.000000 1 U fzzz + 48 -0.492988 -0.055476 1 U fxyy 49 -0.392693 -0.195695 1 U fxyz + 45 -0.327902 0.019701 1 U fxxx 51 -0.019701 0.285368 1 U fyyy Vector 12 Occ=0.000000D+00 E=-2.348152D+00 - MO Center= -5.6D-16, 3.2D-16, 4.3D-16, r^2= 1.1D-01 + MO Center= -2.4D-16, 3.3D-16, 1.3D-16, r^2= 1.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 0.981364 1.065825 1 U fxyz 47 -0.229337 0.946110 1 U fxxz - 123 0.565706 0.688277 1 U fxyz 52 0.324447 -0.733616 1 U fyyz - 48 0.128061 0.716332 1 U fxyy 124 0.260515 -0.673881 1 U fxzz - 46 -0.716332 0.059931 1 U fxxy 120 -0.426132 0.480862 1 U fxxy - 126 -0.562636 -0.188405 1 U fyyz 122 -0.449159 -0.355301 1 U fxyy + 126 -1.144876 0.030030 1 U fyyz 49 0.035478 1.085204 1 U fxyz + 123 -0.403681 0.959655 1 U fxyz 121 0.888394 -0.030030 1 U fxxz + 48 0.698312 -0.364986 1 U fxyy 53 -0.068724 0.769573 1 U fyzz + 46 0.364986 0.612818 1 U fxxy 122 -0.474309 0.238544 1 U fxyy + 120 0.134638 0.493518 1 U fxxy 51 -0.098754 -0.460797 1 U fyyy Vector 13 Occ=0.000000D+00 E=-2.348152D+00 - MO Center= 6.5D-17, -9.1D-17, 4.4D-16, r^2= 1.2D-01 + MO Center= -1.0D-16, -1.2D-16, -1.3D-17, r^2= 8.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 0.259027 1.207806 1 U fxyz 123 -0.552252 -1.097459 1 U fxyz - 127 -0.877310 -0.764354 1 U fyzz 52 0.679080 -0.766082 1 U fyyz - 48 0.404627 -0.552204 1 U fxyy 46 0.552204 0.286974 1 U fxxy - 50 -0.606845 0.078907 1 U fxzz 124 0.046751 0.605752 1 U fxzz - 121 -0.556598 -0.078859 1 U fxxz 120 0.098696 0.481974 1 U fxxy + 122 -1.193474 0.738447 1 U fxyy 120 0.516097 1.118554 1 U fxxy + 49 0.765509 0.590136 1 U fxyz 52 -0.600883 0.344143 1 U fyyz + 124 0.072465 -0.593555 1 U fxzz 125 -0.270648 -0.448589 1 U fyyy + 47 0.376124 0.322907 1 U fxxz 48 -0.324530 0.340137 1 U fxyy + 46 -0.340137 -0.292148 1 U fxxy 119 0.373670 -0.048298 1 U fxxx Vector 14 Occ=0.000000D+00 E=-2.348152D+00 - MO Center= 5.0D-16, -5.1D-16, 1.4D-19, r^2= 1.4D-01 + MO Center= 6.7D-17, 1.3D-18, 5.3D-17, r^2= 4.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 124 0.644323 -1.009025 1 U fxzz 47 -0.686724 0.823151 1 U fxxz - 49 0.758536 0.683205 1 U fxyz 121 -0.446900 -0.621100 1 U fxxz - 126 0.200163 0.621100 1 U fyyz 123 0.353065 -0.538226 1 U fxyz - 46 0.587088 -0.063486 1 U fxxy 48 0.018760 -0.587088 1 U fxyy - 50 -0.401549 -0.319053 1 U fxzz 127 0.499712 0.021368 1 U fyzz + 124 -0.499793 1.149826 1 U fxzz 47 0.588980 -0.963478 1 U fxxz + 127 -1.021464 -0.440315 1 U fyzz 120 0.462419 0.707878 1 U fxxy + 52 0.116100 -0.664990 1 U fyyz 54 -0.235027 0.542822 1 U fzzz + 119 0.324215 -0.356474 1 U fxxx 122 -0.472851 -0.080403 1 U fxyy + 49 -0.022417 0.324186 1 U fxyz 123 -0.206985 -0.011940 1 U fxyz Vector 15 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= -7.1D-16, -8.3D-16, -3.4D-16, r^2= 1.5D-01 + MO Center= 1.4D-17, 3.0D-16, -2.1D-16, r^2= 1.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 -0.702235 -1.535276 1 U fxyz 49 -1.074599 -0.730158 1 U fxyz - 120 0.822283 0.231209 1 U fxxy 121 0.394909 -0.746832 1 U fxxz - 126 -0.394792 0.746832 1 U fyyz 46 -0.664923 -0.425609 1 U fxxy - 127 -0.303629 -0.478719 1 U fyzz 53 -0.395714 0.372846 1 U fyzz - 50 0.372729 0.395714 1 U fxzz 48 -0.342029 -0.313805 1 U fxyy + 127 0.373442 1.173663 1 U fyzz 49 0.656625 0.725316 1 U fxyz + 120 -0.211661 -0.857377 1 U fxxy 123 -0.843076 -0.002405 1 U fxyz + 126 0.331534 0.752652 1 U fyyz 121 -0.331418 -0.752652 1 U fxxz + 52 0.811005 -0.045130 1 U fyyz 124 -0.468562 0.226918 1 U fxzz + 122 -0.494719 -0.116651 1 U fxyy 53 -0.331115 0.332737 1 U fyzz Vector 16 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= -1.1D-16, -1.6D-16, -1.2D-16, r^2= 1.5D-01 + MO Center= 3.0D-17, -7.4D-17, 2.3D-17, r^2= 5.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 122 -0.809100 -0.765656 1 U fxyy 123 -0.922015 0.228965 1 U fxyz - 120 0.702551 -0.599979 1 U fxxy 53 0.573536 -0.621962 1 U fyzz - 50 -0.621325 -0.573536 1 U fxzz 124 0.706955 0.273680 1 U fxzz - 48 0.288434 0.493340 1 U fxyy 47 0.497834 0.210574 1 U fxxz - 126 -0.507480 -0.112529 1 U fyyz 121 0.506842 0.112529 1 U fxxz + 123 -0.144726 1.431630 1 U fxyz 121 -0.983628 -0.238045 1 U fxxz + 126 0.897355 0.238045 1 U fyyz 122 0.068097 -0.835552 1 U fxyy + 52 -0.300181 0.767603 1 U fyyz 127 -0.535502 -0.515032 1 U fyzz + 120 0.603450 0.282948 1 U fxxy 49 0.464203 -0.429701 1 U fxyz + 47 -0.317103 -0.479676 1 U fxxz 46 -0.034718 0.488466 1 U fxxy Vector 17 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= -2.9D-15, 1.4D-15, 2.7D-16, r^2= 2.8D-01 + MO Center= 8.5D-17, -5.3D-17, -2.1D-16, r^2= 1.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 48 -1.531753 -0.060192 1 U fxyy 46 0.293787 1.316809 1 U fxxy - 123 0.707956 -0.429888 1 U fxyz 126 -0.799204 -0.141355 1 U fyyz - 53 -0.212623 -0.584260 1 U fyzz 45 0.500278 -0.050811 1 U fxxx - 49 -0.314171 -0.061168 1 U fxyz 52 0.312624 -0.056351 1 U fyyz - 127 -0.100735 0.282040 1 U fyzz 122 -0.250936 0.101102 1 U fxyy + 123 -0.256393 -1.801886 1 U fxyz 53 -0.037443 1.212436 1 U fyzz + 49 -0.234475 -1.133865 1 U fxyz 46 0.053076 -0.832046 1 U fxxy + 47 -0.787386 -0.270675 1 U fxxz 120 -0.102907 0.616001 1 U fxxy + 50 0.614168 0.037443 1 U fxzz 124 -0.220453 -0.387913 1 U fxzz + 127 -0.236131 -0.308788 1 U fyzz 126 0.311494 0.165639 1 U fyyz Vector 18 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= 4.5D-16, 2.0D-16, 3.9D-17, r^2= 2.1D-01 + MO Center= -1.4D-15, 1.0D-16, -3.5D-16, r^2= 2.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 50 -1.258473 0.031437 1 U fxzz 121 1.049835 -0.078891 1 U fxxz - 126 0.754804 0.078891 1 U fyyz 49 -0.676742 -0.199552 1 U fxyz - 128 -0.601546 0.000000 1 U fzzz 127 -0.474966 0.286004 1 U fyzz - 53 -0.031437 0.546166 1 U fyzz 120 0.201322 0.464080 1 U fxxy - 124 -0.147503 -0.425865 1 U fxzz 123 -0.094907 0.417277 1 U fxyz + 49 -0.321391 -1.153084 1 U fxyz 47 -1.128080 0.184508 1 U fxxz + 46 0.031188 0.919168 1 U fxxy 120 -0.424343 0.737170 1 U fxxy + 53 -0.259874 -0.734371 1 U fyzz 123 -0.009999 0.683287 1 U fxyz + 52 0.615263 -0.121726 1 U fyyz 122 0.160628 0.585038 1 U fxyy + 48 -0.577524 0.036187 1 U fxyy 124 -0.551538 0.023813 1 U fxzz Vector 19 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= 6.1D-16, 1.0D-15, -1.1D-15, r^2= 9.9D-02 + MO Center= 6.7D-16, 5.3D-17, -1.3D-15, r^2= 3.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 0.897977 0.348349 1 U fxyz 53 -0.053928 0.925945 1 U fyzz - 123 0.471655 -0.780720 1 U fxyz 127 0.800246 -0.383158 1 U fyzz - 120 -0.263706 -0.774556 1 U fxxy 124 0.256782 0.645554 1 U fxzz - 52 -0.557333 -0.351258 1 U fyyz 122 -0.600381 -0.185282 1 U fxyy - 121 0.589906 0.181899 1 U fxxz 126 0.535585 -0.181899 1 U fyyz + 48 -1.512053 0.067962 1 U fxyy 50 1.072533 -0.316070 1 U fxzz + 123 -0.084391 -1.011538 1 U fxyz 46 0.025767 1.006284 1 U fxxy + 121 -0.566764 0.273874 1 U fxxz 49 0.113670 0.518428 1 U fxyz + 51 -0.113945 -0.411954 1 U fyyy 53 0.316070 0.229579 1 U fyzz + 126 -0.276190 -0.273874 1 U fyyz 47 0.295857 -0.182405 1 U fxxz Vector 20 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= -9.3D-16, 8.2D-17, 4.7D-16, r^2= 1.5D-01 + MO Center= 1.1D-16, 4.6D-16, -1.9D-16, r^2= 6.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 52 -0.955042 -0.754094 1 U fyyz 123 -0.535797 0.882452 1 U fxyz - 122 0.942324 -0.106604 1 U fxyy 127 0.651234 -0.638093 1 U fyzz - 47 0.713620 0.144511 1 U fxxz 49 -0.205719 0.633899 1 U fxyz - 120 0.209464 0.625374 1 U fxxy 46 -0.171865 0.574865 1 U fxxy - 53 0.122809 -0.574236 1 U fyzz 119 -0.446331 0.021651 1 U fxxx + 49 0.835232 -1.572937 1 U fxyz 122 -0.833787 -0.951771 1 U fxyy + 124 0.738383 0.971003 1 U fxzz 123 -0.362697 -0.527445 1 U fxyz + 127 0.409243 -0.484917 1 U fyzz 47 -0.048085 0.553388 1 U fxxz + 120 0.534155 -0.047318 1 U fxxy 121 0.369847 -0.212720 1 U fxxz + 126 -0.325758 0.212720 1 U fyyz 48 -0.361550 -0.102633 1 U fxyy Vector 21 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= 3.2D-17, 2.4D-16, 9.8D-17, r^2= 1.9D-01 + MO Center= -2.7D-16, 1.4D-16, 4.1D-16, r^2= 1.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 -0.629426 0.928501 1 U fxyz 124 -1.023248 0.245295 1 U fxzz - 52 -0.836849 0.095704 1 U fyyz 47 -0.558997 0.560008 1 U fxxz - 121 0.653195 0.127302 1 U fxxz 126 -0.632539 -0.127302 1 U fyyz - 50 -0.551324 -0.231500 1 U fxzz 53 0.231500 -0.530667 1 U fyzz - 127 -0.410417 -0.372598 1 U fyzz 54 0.465282 -0.218571 1 U fzzz + 50 1.046787 0.093023 1 U fxzz 126 -1.035269 0.104097 1 U fyyz + 121 -0.864350 -0.104097 1 U fxxz 53 -0.093023 -0.852832 1 U fyzz + 128 0.633206 0.000000 1 U fzzz 46 -0.007343 -0.629816 1 U fxxy + 45 -0.498055 -0.032251 1 U fxxx 51 0.033455 0.494216 1 U fyyy + 48 0.447379 0.003732 1 U fxyy 123 -0.022150 -0.364874 1 U fxyz Vector 22 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= -2.0D-16, 8.4D-18, -7.9D-17, r^2= 9.3D-02 + MO Center= 4.7D-16, 2.6D-16, 9.4D-16, r^2= 1.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 -0.025992 -1.759917 1 U fxyz 123 -0.135877 1.258598 1 U fxyz - 47 -0.903899 0.785828 1 U fxxz 124 -0.023940 0.772832 1 U fxzz - 127 0.188984 -0.719958 1 U fyzz 122 -0.542818 -0.125581 1 U fxyy - 121 -0.490571 -0.226890 1 U fxxz 126 0.487751 0.226890 1 U fyyz - 46 0.151587 0.505566 1 U fxxy 120 0.138577 0.337141 1 U fxxy + 52 0.542676 0.996474 1 U fyyz 124 0.802489 0.529827 1 U fxzz + 120 -0.578161 0.555098 1 U fxxy 127 -0.661974 0.405543 1 U fyzz + 49 0.668998 -0.274265 1 U fxyz 47 0.665356 0.195328 1 U fxxz + 54 -0.402677 -0.397267 1 U fzzz 125 0.413378 -0.320214 1 U fyyy + 122 0.417966 0.243662 1 U fxyy 119 -0.406818 -0.257829 1 U fxxx Vector 23 Occ=0.000000D+00 E=-1.867535D+00 - MO Center= -2.0D-15, -2.7D-16, -1.4D-15, r^2= 4.4D-01 + MO Center= -1.3D-16, -4.4D-16, 1.9D-16, r^2= 4.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 -0.543640 0.069641 1 U dxz 31 -0.047467 0.436651 1 U dyz - 23 -0.364333 0.046671 1 U dxz 106 0.326763 -0.007391 1 U dzz - 25 -0.031811 0.292632 1 U dyz 105 -0.232784 -0.133568 1 U dyz - 103 -0.180320 0.179486 1 U dxz 101 -0.216876 0.062250 1 U dxx - 100 0.218988 -0.004953 1 U dzz 99 -0.156006 -0.089514 1 U dyz + 28 -0.524141 0.092710 1 U dxy 22 -0.351265 0.062132 1 U dxy + 102 -0.016385 -0.339707 1 U dxy 103 0.188557 0.277149 1 U dxz + 27 -0.093755 -0.267096 1 U dxx 105 0.246992 0.095847 1 U dyz + 29 -0.253092 -0.051059 1 U dxz 30 -0.001046 0.257044 1 U dyy + 96 -0.010981 -0.227663 1 U dxy 97 0.126366 0.185738 1 U dxz Vector 24 Occ=0.000000D+00 E=-1.867535D+00 - MO Center= -1.3D-16, -1.7D-15, -2.2D-17, r^2= 2.0D-01 + MO Center= -1.3D-15, 9.0D-17, -1.1D-15, r^2= 1.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 0.425582 0.079700 1 U dyz 31 0.017804 0.417950 1 U dyz - 28 -0.368555 0.033518 1 U dxy 102 0.094731 0.354797 1 U dxy - 99 0.285214 0.053413 1 U dyz 25 0.011932 0.280099 1 U dyz - 30 -0.015394 0.264712 1 U dyy 104 -0.257582 0.037512 1 U dyy - 22 -0.246996 0.022463 1 U dxy 96 0.063486 0.237775 1 U dxy + 105 -0.463485 -0.340086 1 U dyz 103 -0.222875 0.493556 1 U dxz + 99 -0.310615 -0.227916 1 U dyz 32 -0.187654 0.319014 1 U dzz + 97 -0.149365 0.330768 1 U dxz 26 -0.125761 0.213795 1 U dzz + 30 0.152432 -0.144471 1 U dyy 27 0.035222 -0.174543 1 U dxx Vector 25 Occ=0.000000D+00 E=-1.867535D+00 - MO Center= 5.1D-16, -9.9D-17, 5.5D-16, r^2= 4.8D-01 + MO Center= 5.4D-16, 5.4D-16, -4.0D-16, r^2= 5.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 103 0.392546 -0.273841 1 U dxz 28 0.394924 0.053391 1 U dxy - 105 -0.121083 0.339154 1 U dyz 97 0.263074 -0.183521 1 U dxz - 27 -0.148646 0.222922 1 U dxx 22 0.264668 0.035781 1 U dxy - 32 0.243900 -0.050919 1 U dzz 99 -0.081147 0.227292 1 U dyz - 29 -0.168757 -0.170555 1 U dxz 102 0.236966 -0.012602 1 U dxy + 29 0.589171 -0.030835 1 U dxz 23 0.394847 -0.020665 1 U dxz + 31 0.042052 -0.356839 1 U dyz 106 -0.315336 -0.003739 1 U dzz + 28 -0.234588 0.160681 1 U dxy 101 0.273834 -0.034574 1 U dxx + 102 0.072887 0.232332 1 U dxy 25 0.028182 -0.239144 1 U dyz + 100 -0.211330 -0.002506 1 U dzz 22 -0.157214 0.107684 1 U dxy Vector 26 Occ=0.000000D+00 E=-1.867535D+00 - MO Center= 3.0D-17, -4.4D-16, -6.8D-17, r^2= 3.8D-01 + MO Center= -3.4D-17, -2.6D-16, 2.0D-16, r^2= 3.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 102 0.096578 0.463160 1 U dxy 28 0.307115 -0.212260 1 U dxy - 103 -0.340079 -0.120979 1 U dxz 96 0.064724 0.310398 1 U dxy - 29 0.267850 -0.023676 1 U dxz 22 0.205821 -0.142251 1 U dxy - 101 0.243670 -0.040085 1 U dxx 97 -0.227912 -0.081077 1 U dxz - 27 0.184113 0.142698 1 U dxx 104 -0.219490 0.056493 1 U dyy + 31 0.425128 -0.340272 1 U dyz 102 0.313378 -0.396735 1 U dxy + 25 0.284909 -0.228041 1 U dyz 104 0.245669 0.246169 1 U dyy + 96 0.210018 -0.265881 1 U dxy 28 0.198693 0.147927 1 U dxy + 98 0.164641 0.164976 1 U dyy 106 -0.094603 -0.178959 1 U dzz + 22 0.133159 0.099137 1 U dxy 101 -0.151066 -0.067210 1 U dxx Vector 27 Occ=0.000000D+00 E=-1.772454D+00 - MO Center= -2.9D-17, -8.6D-17, -1.5D-16, r^2= 2.1D-01 + MO Center= 2.1D-16, 7.4D-16, -3.5D-16, r^2= 5.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 0.332217 -0.486320 1 U dyz 102 -0.288414 0.332096 1 U dxy - 105 0.388665 -0.099429 1 U dyz 25 0.165999 -0.243000 1 U dyz - 106 0.272119 0.065433 1 U dzz 103 0.252024 0.116765 1 U dxz - 28 0.183669 -0.185697 1 U dxy 96 -0.144112 0.165938 1 U dxy - 29 0.057919 -0.201350 1 U dxz 99 0.194204 -0.049682 1 U dyz + 102 0.414077 -0.379135 1 U dxy 29 0.400004 0.391703 1 U dxz + 31 -0.352852 0.354616 1 U dyz 103 -0.091286 0.362056 1 U dxz + 28 0.285233 0.059029 1 U dxy 96 0.206902 -0.189443 1 U dxy + 23 0.199870 0.195722 1 U dxz 25 -0.176310 0.177191 1 U dyz + 97 -0.045613 0.180908 1 U dxz 32 0.075863 -0.161855 1 U dzz Vector 28 Occ=0.000000D+00 E=-1.772454D+00 - MO Center= 2.2D-15, -2.9D-16, -1.5D-15, r^2= 4.7D-01 + MO Center= 3.2D-16, -2.4D-16, -3.4D-16, r^2= 2.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 102 0.152916 -0.579959 1 U dxy 29 0.553435 0.008795 1 U dxz - 104 -0.311086 0.013275 1 U dyy 106 0.297824 -0.085335 1 U dzz - 96 0.076408 -0.289788 1 U dxy 23 0.276535 0.004395 1 U dxz - 103 0.063990 -0.185499 1 U dxz 31 -0.179465 -0.042213 1 U dyz - 98 -0.155440 0.006633 1 U dyy 100 0.148814 -0.042639 1 U dzz + 105 -0.478478 0.135201 1 U dyz 28 -0.220681 0.445455 1 U dxy + 103 -0.357059 -0.016209 1 U dxz 31 0.166394 0.245770 1 U dyz + 32 0.110929 -0.231134 1 U dzz 102 -0.171335 -0.182145 1 U dxy + 99 -0.239081 0.067556 1 U dyz 22 -0.110268 0.222581 1 U dxy + 29 -0.177359 -0.136599 1 U dxz 106 -0.211565 0.014897 1 U dzz Vector 29 Occ=0.000000D+00 E=-1.772454D+00 - MO Center= 1.2D-15, 4.5D-16, 1.2D-15, r^2= 4.8D-01 + MO Center= 1.1D-16, 3.3D-16, 2.0D-16, r^2= 2.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 28 0.518872 -0.336433 1 U dxy 103 0.395027 0.018690 1 U dxz - 31 -0.169011 0.356782 1 U dyz 105 0.292210 -0.109843 1 U dyz - 22 0.259265 -0.168105 1 U dxy 27 0.029297 -0.250091 1 U dxx - 97 0.197383 0.009339 1 U dxz 32 -0.142592 0.136760 1 U dzz - 106 -0.192137 -0.045624 1 U dzz 25 -0.084450 0.178273 1 U dyz + 105 -0.509927 -0.139262 1 U dyz 103 0.489988 0.018556 1 U dxz + 102 0.193745 0.264930 1 U dxy 28 -0.124374 -0.302240 1 U dxy + 32 -0.175363 -0.264241 1 U dzz 29 -0.230012 0.180221 1 U dxz + 99 -0.254795 -0.069585 1 U dyz 97 0.244832 0.009272 1 U dxz + 30 0.081489 0.192776 1 U dyy 31 -0.198003 -0.051910 1 U dyz Vector 30 Occ=0.000000D+00 E=-1.772454D+00 - MO Center= -2.6D-17, 2.3D-16, 2.3D-16, r^2= 7.5D-02 + MO Center= 3.4D-16, 3.1D-16, 3.1D-16, r^2= 2.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 103 0.198792 0.507478 1 U dxz 105 -0.252322 -0.347504 1 U dyz - 28 0.159347 -0.369748 1 U dxy 32 0.074356 -0.379900 1 U dzz - 97 0.099331 0.253572 1 U dxz 99 -0.126078 -0.173637 1 U dyz - 30 0.011122 0.205835 1 U dyy 22 0.079621 -0.184752 1 U dxy - 27 -0.085478 0.174066 1 U dxx 26 0.037153 -0.189825 1 U dzz + 31 0.137386 -0.408839 1 U dyz 104 -0.361878 -0.133695 1 U dyy + 28 -0.313029 -0.151805 1 U dxy 102 0.130004 -0.314918 1 U dxy + 27 -0.080830 0.273692 1 U dxx 103 -0.009855 0.234355 1 U dxz + 25 0.068648 -0.204285 1 U dyz 101 0.210362 0.014447 1 U dxx + 106 0.151516 0.119248 1 U dzz 98 -0.180820 -0.066803 1 U dyy Vector 31 Occ=0.000000D+00 E=-1.772454D+00 - MO Center= 1.8D-15, 4.3D-16, -4.8D-16, r^2= 2.6D-01 + MO Center= 7.7D-17, -2.9D-16, 4.0D-16, r^2= 3.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 0.428939 -0.127116 1 U dyz 29 -0.354383 -0.049943 1 U dxz - 101 0.340270 0.068558 1 U dxx 102 0.087173 -0.326158 1 U dxy - 30 -0.098173 -0.285565 1 U dyy 103 0.178779 0.211891 1 U dxz - 99 0.214328 -0.063516 1 U dyz 27 0.124004 0.177042 1 U dxx - 104 -0.189607 -0.068422 1 U dyy 23 -0.177074 -0.024955 1 U dxz + 28 0.405037 -0.054596 1 U dxy 27 -0.028714 -0.328324 1 U dxx + 102 0.059952 -0.296233 1 U dxy 31 -0.172244 -0.237606 1 U dyz + 101 0.259042 0.098306 1 U dxx 30 0.034360 0.270806 1 U dyy + 104 -0.266920 0.056146 1 U dyy 29 -0.221852 -0.136660 1 U dxz + 103 -0.002832 -0.251611 1 U dxz 22 0.202385 -0.027280 1 U dxy Vector 32 Occ=0.000000D+00 E=-1.772454D+00 - MO Center= -7.6D-17, -2.4D-17, -5.0D-16, r^2= 4.9D-01 + MO Center= 1.2D-15, -5.2D-16, 1.0D-15, r^2= 3.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 -0.471211 -0.076635 1 U dxz 31 0.159145 -0.396892 1 U dyz - 28 0.297984 -0.006055 1 U dxy 103 -0.190194 -0.220181 1 U dxz - 105 -0.189116 0.209662 1 U dyz 27 -0.098124 -0.259083 1 U dxx - 30 0.107858 0.243550 1 U dyy 101 0.259350 0.039077 1 U dxx - 23 -0.235450 -0.038292 1 U dxz 104 -0.222191 -0.080332 1 U dyy + 29 0.437689 -0.028228 1 U dxz 105 -0.412609 0.092291 1 U dyz + 106 0.358490 -0.006757 1 U dzz 103 -0.286670 -0.149989 1 U dxz + 101 -0.294910 -0.046280 1 U dxx 31 0.014714 -0.279292 1 U dyz + 23 0.218700 -0.014105 1 U dxz 99 -0.206169 0.046115 1 U dyz + 102 -0.120787 0.152130 1 U dxy 30 0.055510 0.177120 1 U dyy Vector 33 Occ=0.000000D+00 E=-1.633928D+00 - MO Center= -9.7D-16, -5.7D-17, 7.4D-16, r^2= 6.0D-01 + MO Center= -6.6D-18, 7.7D-19, 6.1D-17, r^2= 5.9D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 3 0.391887 -0.704663 1 U s 1 0.339956 -0.611284 1 U s - 2 0.300963 -0.541169 1 U s 32 -0.253464 0.455760 1 U dzz - 30 -0.253464 0.455760 1 U dyy 27 -0.253464 0.455760 1 U dxx - 4 0.242084 -0.435298 1 U s 33 -0.150356 0.270358 1 U dxx - 36 -0.150356 0.270358 1 U dyy 38 -0.150356 0.270358 1 U dzz + 77 -0.806289 -0.000263 1 U s 75 -0.699444 -0.000228 1 U s + 76 -0.619216 -0.000202 1 U s 106 0.521490 0.000170 1 U dzz + 101 0.521490 0.000170 1 U dxx 104 0.521490 0.000170 1 U dyy + 78 -0.498077 -0.000163 1 U s 110 0.309350 0.000101 1 U dyy + 107 0.309350 0.000101 1 U dxx 112 0.309350 0.000101 1 U dzz Vector 34 Occ=0.000000D+00 E=-1.633928D+00 - MO Center= -1.4D-18, 4.1D-19, 1.6D-17, r^2= 7.0D-06 + MO Center= 4.8D-17, 1.8D-17, 8.7D-16, r^2= 3.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 77 -0.806210 0.012259 1 U s 75 -0.699375 0.010635 1 U s - 76 -0.619155 0.009415 1 U s 106 0.521439 -0.007929 1 U dzz - 101 0.521439 -0.007929 1 U dxx 104 0.521439 -0.007929 1 U dyy - 78 -0.498028 0.007573 1 U s 112 0.309319 -0.004704 1 U dzz - 107 0.309319 -0.004704 1 U dxx 110 0.309319 -0.004704 1 U dyy + 3 0.306843 0.745620 1 U s 1 0.266182 0.646814 1 U s + 2 0.235650 0.572623 1 U s 32 -0.198459 -0.482251 1 U dzz + 30 -0.198459 -0.482251 1 U dyy 27 -0.198459 -0.482251 1 U dxx + 4 0.189549 0.460599 1 U s 38 -0.117727 -0.286073 1 U dzz + 33 -0.117727 -0.286073 1 U dxx 36 -0.117727 -0.286073 1 U dyy Vector 35 Occ=0.000000D+00 E=-1.434052D+00 - MO Center= -3.4D-16, 1.8D-16, 1.3D-16, r^2= 8.5D-01 + MO Center= 2.5D-15, -1.0D-16, 1.0D-16, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 0.516516 1.197798 1 U py 89 1.197798 -0.516516 1 U px - 17 1.197798 -0.516516 1 U pz 84 -0.202460 -0.469503 1 U py - 83 -0.469503 0.202460 1 U px 11 -0.469503 0.202460 1 U pz - 140 -0.170142 -0.394559 1 U fxxy 145 -0.170142 -0.394559 1 U fyyy - 147 -0.170142 -0.394559 1 U fyzz 142 -0.394559 0.170142 1 U fxyy + 16 0.000000 1.304039 1 U py 15 -1.304039 0.000000 1 U px + 91 1.304039 0.000000 1 U pz 10 0.000000 -0.511146 1 U py + 9 0.511146 0.000000 1 U px 85 -0.511146 0.000000 1 U pz + 71 0.000000 -0.429555 1 U fyyy 66 0.000000 -0.429555 1 U fxxy + 73 0.000000 -0.429555 1 U fyzz 65 0.429555 0.000000 1 U fxxx Vector 36 Occ=0.000000D+00 E=-1.434052D+00 - MO Center= 2.6D-15, -8.0D-17, 7.3D-17, r^2= 1.0D+00 + MO Center= -3.3D-16, 1.1D-16, -5.9D-16, r^2= 3.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 1.304419 1 U py 91 1.304419 0.000000 1 U pz - 15 -1.304419 0.000000 1 U px 10 0.000000 -0.511295 1 U py - 9 0.511295 0.000000 1 U px 85 -0.511295 0.000000 1 U pz - 66 0.000000 -0.429681 1 U fxxy 71 0.000000 -0.429681 1 U fyyy - 73 0.000000 -0.429681 1 U fyzz 146 -0.429681 0.000000 1 U fyyz + 90 1.053018 -0.769201 1 U py 17 -0.769201 -1.053018 1 U pz + 89 -0.769201 -1.053018 1 U px 84 -0.412753 0.301505 1 U py + 83 0.301505 0.412753 1 U px 11 0.301505 0.412753 1 U pz + 140 -0.346868 0.253378 1 U fxxy 147 -0.346868 0.253378 1 U fyzz + 145 -0.346868 0.253378 1 U fyyy 74 0.253378 0.346868 1 U fzzz Vector 37 Occ=0.000000D+00 E=-1.285216D+00 - MO Center= 1.0D-16, 1.3D-16, 1.4D-16, r^2= 3.3D-01 + MO Center= -2.7D-15, 2.1D-15, -9.4D-16, r^2= 3.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 -0.382784 0.900729 1 U pz 90 0.775491 0.288970 1 U py - 11 0.168568 -0.396658 1 U pz 84 -0.341506 -0.127255 1 U py - 14 0.112065 -0.263701 1 U pz 87 -0.227036 -0.084600 1 U py - 74 0.074084 -0.174327 1 U fzzz 72 0.074084 -0.174327 1 U fyyz - 67 0.074084 -0.174327 1 U fxxz 57 -0.071033 0.167147 1 U fxxz + 16 -0.004047 -1.042414 1 U py 91 0.657272 0.000000 1 U pz + 10 0.001782 0.459052 1 U py 15 -0.385142 0.004047 1 U px + 13 0.001185 0.305181 1 U py 85 -0.289446 0.000000 1 U pz + 71 0.000783 0.201749 1 U fyyy 66 0.000783 0.201749 1 U fxxy + 73 0.000783 0.201749 1 U fyzz 56 -0.000751 -0.193439 1 U fxxy Vector 38 Occ=0.000000D+00 E=-1.285216D+00 - MO Center= 1.3D-14, 9.7D-16, 8.7D-16, r^2= 2.3D+00 + MO Center= 1.5D-16, 3.0D-16, 9.7D-16, r^2= 7.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 0.997698 0.010072 1 U px 16 -0.010072 0.793670 1 U py - 9 -0.439361 -0.004436 1 U px 10 0.004436 -0.349512 1 U py - 12 -0.292090 -0.002949 1 U px 13 0.002949 -0.232358 1 U py - 91 0.204028 0.000000 1 U pz 65 -0.193094 -0.001949 1 U fxxx - 70 -0.193094 -0.001949 1 U fxzz 68 -0.193094 -0.001949 1 U fxyy + 89 1.047449 0.088253 1 U px 17 -0.592400 -0.052993 1 U pz + 83 -0.461269 -0.038865 1 U px 90 0.035261 -0.455049 1 U py + 86 -0.306655 -0.025837 1 U px 11 0.260878 0.023337 1 U pz + 139 -0.202723 -0.017081 1 U fxxx 144 -0.202723 -0.017081 1 U fxzz + 142 -0.202723 -0.017081 1 U fxyy 84 -0.015528 0.200392 1 U py Vector 39 Occ=0.000000D+00 E=-1.285216D+00 - MO Center= -1.4D-16, -1.0D-16, -9.4D-17, r^2= 3.4D-01 + MO Center= -3.6D-15, 4.2D-15, -1.9D-15, r^2= 2.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 1.004639 -0.279130 1 U px 90 -0.208492 -0.619099 1 U py - 83 -0.442417 0.122922 1 U px 17 -0.385540 0.070638 1 U pz - 86 -0.294122 0.081719 1 U px 84 0.091814 0.272635 1 U py - 142 -0.194438 0.054023 1 U fxyy 144 -0.194438 0.054023 1 U fxzz - 139 -0.194438 0.054023 1 U fxxx 134 0.186429 -0.051798 1 U fxzz + 15 -0.981450 0.003245 1 U px 91 -0.824287 0.000000 1 U pz + 9 0.432205 -0.001429 1 U px 85 0.362995 0.000000 1 U pz + 12 0.287333 -0.000950 1 U px 88 0.241321 0.000000 1 U pz + 65 0.189950 -0.000628 1 U fxxx 70 0.189950 -0.000628 1 U fxzz + 68 0.189950 -0.000628 1 U fxyy 58 -0.182126 0.000602 1 U fxyy Vector 40 Occ=0.000000D+00 E=-1.285216D+00 - MO Center= -5.8D-16, -1.3D-16, 1.1D-16, r^2= 2.6D-01 + MO Center= -1.3D-16, 3.8D-16, 4.7D-16, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 -1.034474 0.000000 1 U pz 16 -0.001993 0.693945 1 U py - 85 0.455556 0.000000 1 U pz 15 -0.340529 0.001993 1 U px - 10 0.000878 -0.305596 1 U py 88 0.302856 0.000000 1 U pz - 13 0.000584 -0.203162 1 U py 146 0.200212 0.000000 1 U fyyz - 141 0.200212 0.000000 1 U fxxz 148 0.200212 0.000000 1 U fzzz + 90 -0.181053 0.932983 1 U py 17 -0.853908 -0.169203 1 U pz + 84 0.079731 -0.410862 1 U py 11 0.376039 0.074512 1 U pz + 87 0.053006 -0.273144 1 U py 14 0.249993 0.049536 1 U pz + 140 0.035041 -0.180569 1 U fxxy 147 0.035041 -0.180569 1 U fyzz + 145 0.035041 -0.180569 1 U fyyy 137 -0.033598 0.173132 1 U fyzz Vector 41 Occ=0.000000D+00 E=-9.957587D-01 - MO Center= -2.0D-15, -2.1D-14, 4.4D-14, r^2= 1.6D+00 + MO Center= -4.1D-14, 2.2D-14, -3.5D-15, r^2= 6.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 0.297942 -0.767085 1 U dyz 35 0.763477 0.125345 1 U dxz - 111 -0.373810 0.521972 1 U dyz 109 0.391243 0.413121 1 U dxz - 112 -0.510187 -0.141096 1 U dzz 31 -0.157201 0.404732 1 U dyz - 29 -0.402828 -0.066135 1 U dxz 38 0.304405 0.262310 1 U dzz - 105 0.197231 -0.275404 1 U dyz 110 0.256898 0.156846 1 U dyy + 108 -0.530921 0.985583 1 U dxy 35 0.521951 0.290095 1 U dxz + 102 0.280126 -0.520016 1 U dxy 107 0.502511 0.273672 1 U dxx + 110 -0.483072 -0.257249 1 U dyy 37 -0.240826 0.463633 1 U dyz + 111 -0.251147 -0.223407 1 U dyz 29 -0.275393 -0.153061 1 U dxz + 101 -0.265137 -0.144396 1 U dxx 96 0.137003 -0.254328 1 U dxy Vector 42 Occ=0.000000D+00 E=-9.957587D-01 - MO Center= -1.6D-14, -2.1D-14, -1.9D-14, r^2= 7.6D-01 + MO Center= -1.1D-13, 1.8D-14, 1.9D-15, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -0.097002 0.757255 1 U dyz 111 -0.505486 0.505053 1 U dyz - 109 0.554643 0.337713 1 U dxz 108 0.255932 0.515844 1 U dxy - 38 0.353232 0.281066 1 U dzz 110 -0.424366 0.052977 1 U dyy - 35 -0.241410 -0.352934 1 U dxz 31 0.051180 -0.399545 1 U dyz - 105 0.266706 -0.266478 1 U dyz 112 0.332888 0.149979 1 U dzz + 111 -0.942274 -0.296780 1 U dyz 34 0.704739 0.585742 1 U dxy + 36 0.294174 -0.549004 1 U dyy 105 0.497165 0.156588 1 U dyz + 28 -0.371836 -0.309051 1 U dxy 38 -0.002606 0.393270 1 U dzz + 109 0.288963 0.237535 1 U dxz 33 -0.291568 0.155735 1 U dxx + 30 -0.155213 0.289667 1 U dyy 108 0.005555 -0.260649 1 U dxy Vector 43 Occ=0.000000D+00 E=-9.957587D-01 - MO Center= -6.6D-14, 4.0D-14, -6.1D-15, r^2= 1.1D+00 + MO Center= 4.0D-15, 5.3D-15, 3.4D-15, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 -0.405419 -0.908703 1 U dxy 35 -0.740020 0.198538 1 U dxz - 107 -0.549574 0.201319 1 U dxx 102 0.213908 0.479452 1 U dxy - 109 0.238355 0.388812 1 U dxz 111 -0.344296 0.284771 1 U dyz - 110 0.359129 -0.204100 1 U dyy 29 0.390451 -0.104753 1 U dxz - 101 0.289968 -0.106221 1 U dxx 38 0.174375 0.244369 1 U dzz + 109 1.038655 -0.306280 1 U dxz 34 -0.112147 0.708464 1 U dxy + 33 -0.582373 0.064711 1 U dxx 103 -0.548018 0.161601 1 U dxz + 111 0.418428 0.330190 1 U dyz 38 0.456282 -0.241569 1 U dzz + 28 0.059172 -0.373802 1 U dxy 27 0.307273 -0.034143 1 U dxx + 105 -0.220772 -0.174216 1 U dyz 97 -0.268022 0.079035 1 U dxz Vector 44 Occ=0.000000D+00 E=-9.957587D-01 - MO Center= -9.5D-14, 2.2D-14, 1.3D-14, r^2= 2.1D+00 + MO Center= -5.0D-14, -9.5D-15, 2.1D-14, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 -0.891486 -0.724787 1 U dxy 109 -0.400852 0.509267 1 U dxz - 28 0.470368 0.382414 1 U dxy 33 0.375213 -0.466918 1 U dxx - 36 -0.349574 0.424568 1 U dyy 111 0.382219 0.323935 1 U dyz - 103 0.211499 -0.268701 1 U dxz 27 -0.197971 0.246357 1 U dxx - 22 0.230046 0.187030 1 U dxy 30 0.184443 -0.224012 1 U dyy + 37 -0.491488 0.901705 1 U dyz 35 -0.866809 -0.486646 1 U dxz + 112 0.589505 0.326045 1 U dzz 31 0.259320 -0.475760 1 U dyz + 29 0.457348 0.256766 1 U dxz 106 -0.311036 -0.172029 1 U dzz + 110 -0.312200 -0.165443 1 U dyy 107 -0.277305 -0.160602 1 U dxx + 25 0.126827 -0.232683 1 U dyz 43 -0.123933 0.227373 1 U dyz Vector 45 Occ=0.000000D+00 E=-9.922824D-01 - MO Center= 4.3D-14, 6.1D-14, 1.8D-14, r^2= 1.8D-01 + MO Center= 5.5D-14, -3.4D-14, 9.4D-15, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 134 -0.197261 -0.781076 1 U fxzz 144 -0.174139 -0.689520 1 U fxzz - 137 0.681552 -0.198572 1 U fyzz 147 0.601662 -0.175296 1 U fyzz - 62 0.171128 0.575250 1 U fyyz 57 0.125747 0.521721 1 U fxxz - 72 0.151069 0.507820 1 U fyyz 132 0.114928 0.462169 1 U fxyy - 67 0.111007 0.460566 1 U fxxz 124 0.104135 0.412332 1 U fxzz + 56 -0.012376 -0.884479 1 U fxxy 58 -0.840945 0.012376 1 U fxyy + 66 -0.010925 -0.780803 1 U fxxy 68 -0.742371 0.010925 1 U fxyy + 131 -0.556461 0.008344 1 U fxxz 141 -0.491234 0.007366 1 U fxxz + 46 0.006533 0.466919 1 U fxxy 48 0.443937 -0.006533 1 U fxyy + 136 0.425858 -0.008344 1 U fyyz 146 0.375940 -0.007366 1 U fyyz Vector 46 Occ=0.000000D+00 E=-9.922824D-01 - MO Center= 4.2D-14, -2.0D-14, -2.5D-14, r^2= 1.2D+00 + MO Center= 9.1D-14, 5.9D-14, -6.1D-15, r^2= 2.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 -0.718780 -1.215002 1 U fxyz 69 -0.634527 -1.072582 1 U fxyz - 49 0.379446 0.641403 1 U fxyz 137 0.332426 0.525675 1 U fyzz - 62 -0.512218 0.331694 1 U fyyz 147 0.293459 0.464056 1 U fyzz - 72 -0.452177 0.292814 1 U fyyz 130 -0.214637 -0.399359 1 U fxxy - 57 0.345530 -0.211712 1 U fxxz 140 -0.189478 -0.352547 1 U fxxy + 62 0.008539 0.746301 1 U fyyz 72 0.007538 0.658821 1 U fyyz + 57 -0.170173 -0.601088 1 U fxxz 132 0.196963 0.592702 1 U fxyy + 130 0.544298 -0.250841 1 U fxxy 67 -0.150225 -0.530630 1 U fxxz + 142 0.173875 0.523227 1 U fxyy 140 0.480497 -0.221438 1 U fxxy + 59 -0.468339 -0.123504 1 U fxyz 137 0.459954 0.096714 1 U fyzz Vector 47 Occ=0.000000D+00 E=-9.922824D-01 - MO Center= 5.2D-14, 4.4D-15, 8.7D-15, r^2= 1.5D+00 + MO Center= 3.8D-15, 1.8D-14, 1.4D-14, r^2= 2.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 58 -0.847877 -0.016294 1 U fxyy 56 0.016294 -0.762188 1 U fxxy - 68 -0.748491 -0.014384 1 U fxyy 66 0.014384 -0.672846 1 U fxxy - 136 0.549496 0.064365 1 U fyyz 59 -0.291132 -0.435596 1 U fxyz - 146 0.485086 0.056820 1 U fyyz 69 -0.257006 -0.384536 1 U fxyz - 48 0.447596 0.008601 1 U fxyy 46 -0.008601 0.402361 1 U fxxy + 133 0.018623 1.416208 1 U fxyz 143 0.016440 1.250204 1 U fxyz + 123 -0.009831 -0.747620 1 U fxyz 63 0.006820 0.742302 1 U fyzz + 136 -0.741226 0.007738 1 U fyyz 73 0.006020 0.655291 1 U fyzz + 146 -0.654341 0.006831 1 U fyyz 56 -0.004064 -0.397166 1 U fxxy + 131 0.392862 -0.007738 1 U fxxz 53 -0.003600 -0.391863 1 U fyzz Vector 48 Occ=0.000000D+00 E=-9.922824D-01 - MO Center= 5.0D-14, -1.1D-14, -9.9D-15, r^2= 1.4D+00 + MO Center= -3.6D-15, -3.9D-15, 2.3D-14, r^2= 8.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 60 0.815041 0.238957 1 U fxzz 131 0.711988 0.272855 1 U fxxz - 70 0.719504 0.210947 1 U fxzz 133 -0.649076 0.247486 1 U fxyz - 141 0.628531 0.240872 1 U fxxz 143 -0.572992 0.218477 1 U fxyz - 63 -0.238957 -0.558525 1 U fyzz 73 -0.210947 -0.493056 1 U fyzz - 50 -0.430262 -0.126146 1 U fxzz 136 0.318187 -0.272855 1 U fyyz + 59 0.136962 0.919033 1 U fxyz 69 0.120908 0.811306 1 U fxyz + 137 -0.244681 -0.767838 1 U fyzz 147 -0.216000 -0.677834 1 U fyzz + 130 0.321317 0.567637 1 U fxxy 62 0.584370 -0.089501 1 U fyyz + 140 0.283653 0.501100 1 U fxxy 72 0.515871 -0.079010 1 U fyyz + 49 -0.072303 -0.485160 1 U fxyz 127 0.129168 0.405344 1 U fyzz Vector 49 Occ=0.000000D+00 E=-9.922824D-01 - MO Center= -1.5D-14, -9.7D-15, -2.1D-14, r^2= 5.7D-01 + MO Center= 3.2D-14, -3.5D-14, -2.3D-14, r^2= 7.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 -1.198492 0.606391 1 U fxyz 143 -1.058008 0.535311 1 U fxyz - 123 0.632687 -0.320116 1 U fxyz 63 -0.435151 0.543434 1 U fyzz - 136 -0.424806 -0.488632 1 U fyyz 73 -0.384144 0.479734 1 U fyzz - 146 -0.375011 -0.431356 1 U fyyz 131 -0.115693 0.488632 1 U fxxz - 60 -0.177232 0.435151 1 U fxzz 56 0.274709 -0.358817 1 U fxxy + 59 0.939483 0.566759 1 U fxyz 69 0.829359 0.500325 1 U fxyz + 134 0.329958 -0.790629 1 U fxzz 144 0.291281 -0.697953 1 U fxzz + 57 -0.253188 0.612187 1 U fxxz 132 -0.313130 0.559115 1 U fxyy + 67 -0.223510 0.540428 1 U fxxz 49 -0.495955 -0.299194 1 U fxyz + 142 -0.276425 0.493577 1 U fxyy 124 -0.174186 0.417375 1 U fxzz Vector 50 Occ=0.000000D+00 E=-9.922824D-01 - MO Center= 9.2D-15, -1.4D-14, -4.3D-14, r^2= 1.0D+00 + MO Center= 2.3D-15, -8.5D-15, -2.3D-14, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 130 -0.130531 0.820860 1 U fxxy 132 -0.727689 -0.113772 1 U fxyy - 140 -0.115231 0.724641 1 U fxxy 57 0.688247 0.080574 1 U fxxz - 142 -0.642391 -0.100436 1 U fxyy 67 0.607573 0.071130 1 U fxxz - 120 0.068908 -0.433334 1 U fxxy 62 -0.408734 -0.030298 1 U fyyz - 134 -0.404142 -0.044557 1 U fxzz 122 0.384149 0.060061 1 U fxyy + 60 0.900435 -0.002344 1 U fxzz 70 0.794888 -0.002070 1 U fxzz + 131 0.691360 -0.002172 1 U fxxz 141 0.610320 -0.001917 1 U fxxz + 63 0.002344 -0.607935 1 U fyzz 73 0.002070 -0.536674 1 U fyzz + 133 0.007379 0.479808 1 U fxyz 50 -0.475342 0.001238 1 U fxzz + 136 0.439918 0.002172 1 U fyyz 143 0.006514 0.423566 1 U fxyz Vector 51 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= 2.8D-14, 1.3D-14, 7.7D-15, r^2= 1.0D+00 + MO Center= -1.7D-14, -1.5D-14, -7.7D-16, r^2= 2.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 1.056838 -0.242236 1 U fxyz 59 1.054195 -0.241630 1 U fxyz - 144 0.223414 0.964905 1 U fxzz 134 0.222856 0.962493 1 U fxzz - 49 -0.638951 0.146453 1 U fxyz 124 -0.135074 -0.583370 1 U fxzz - 142 -0.087549 -0.495281 1 U fxyy 132 -0.087330 -0.494042 1 U fxyy - 67 0.102296 0.436486 1 U fxxz 57 0.102041 0.435395 1 U fxxz + 68 0.870471 -0.014232 1 U fxyy 58 0.868295 -0.014196 1 U fxyy + 66 -0.008089 -0.691469 1 U fxxy 56 -0.008068 -0.689740 1 U fxxy + 48 -0.526276 0.008604 1 U fxyy 141 -0.495651 0.010506 1 U fxxz + 131 -0.494412 0.010480 1 U fxxz 46 0.004890 0.418054 1 U fxxy + 65 -0.395707 0.006198 1 U fxxx 55 -0.394717 0.006183 1 U fxxx Vector 52 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= 2.3D-15, -3.1D-16, 8.3D-15, r^2= 5.3D-01 + MO Center= 9.8D-15, -6.0D-15, -1.3D-14, r^2= 2.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 147 -0.906986 0.205592 1 U fyzz 137 -0.904718 0.205078 1 U fyzz - 69 -0.661662 0.157891 1 U fxyz 59 -0.660008 0.157496 1 U fxyz - 72 0.126646 0.576155 1 U fyyz 62 0.126330 0.574714 1 U fyyz - 127 0.548353 -0.124298 1 U fyzz 67 0.112082 0.458281 1 U fxxz - 57 0.111801 0.457135 1 U fxxz 140 0.400213 -0.142194 1 U fxxy + 67 0.256529 0.650184 1 U fxxz 57 0.255887 0.648558 1 U fxxz + 142 0.284645 0.503276 1 U fxyy 132 0.283934 0.502017 1 U fxyy + 72 -0.168533 -0.549951 1 U fyyz 62 -0.168111 -0.548576 1 U fyyz + 144 0.219564 0.500289 1 U fxzz 134 0.219014 0.499038 1 U fxzz + 140 -0.353381 0.247680 1 U fxxy 130 -0.352497 0.247061 1 U fxxy Vector 53 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= -1.1D-14, 1.2D-14, 2.3D-15, r^2= 1.4D+00 + MO Center= -8.2D-15, -1.9D-15, 4.5D-15, r^2= 1.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 66 0.017139 -0.915798 1 U fxxy 56 0.017096 -0.913508 1 U fxxy - 68 0.714716 -0.011995 1 U fxyy 58 0.712929 -0.011965 1 U fxyy - 46 -0.010362 0.553680 1 U fxxy 48 -0.432109 0.007252 1 U fxyy - 143 0.058269 -0.402164 1 U fxyz 133 0.058123 -0.401158 1 U fxyz - 146 -0.375183 0.054525 1 U fyyz 136 -0.374245 0.054388 1 U fyyz + 143 0.123630 -0.912437 1 U fxyz 133 0.123321 -0.910155 1 U fxyz + 146 -0.852519 -0.066537 1 U fyyz 136 -0.850387 -0.066370 1 U fyyz + 141 0.622934 0.066537 1 U fxxz 131 0.621376 0.066370 1 U fxxz + 123 -0.074745 0.551648 1 U fxyz 126 0.515423 0.040227 1 U fyyz + 66 0.069726 -0.447785 1 U fxxy 56 0.069552 -0.446666 1 U fxxy Vector 54 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= 2.7D-15, 1.5D-15, 5.3D-15, r^2= 1.1D+00 + MO Center= 3.4D-16, -2.1D-15, -4.2D-15, r^2= 4.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 0.083022 -1.409723 1 U fxyz 133 0.082814 -1.406198 1 U fxyz - 123 -0.050194 0.852301 1 U fxyz 146 -0.674911 -0.209371 1 U fyyz - 136 -0.673223 -0.208848 1 U fyyz 68 -0.658250 -0.085602 1 U fxyy - 58 -0.656604 -0.085388 1 U fxyy 141 0.403478 0.209371 1 U fxxz - 131 0.402469 0.208848 1 U fxxz 126 0.408043 0.126583 1 U fyyz + 72 -0.360291 0.664462 1 U fyyz 62 -0.359390 0.662801 1 U fyyz + 140 -0.666484 -0.246848 1 U fxxy 130 -0.664818 -0.246231 1 U fxxy + 147 -0.437914 -0.265300 1 U fyzz 137 -0.436819 -0.264637 1 U fyzz + 69 0.453096 0.189983 1 U fxyz 59 0.451963 0.189507 1 U fxyz + 142 -0.151857 0.439936 1 U fxyy 132 -0.151477 0.438836 1 U fxyy Vector 55 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= 1.7D-14, 3.0D-15, 3.3D-15, r^2= 5.7D-01 + MO Center= -1.7D-15, -9.4D-16, 5.9D-15, r^2= 9.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 140 0.794049 -0.242255 1 U fxxy 130 0.792063 -0.241649 1 U fxxy - 69 -0.671014 0.280273 1 U fxyz 59 -0.669336 0.279572 1 U fxyz - 72 -0.180874 -0.620384 1 U fyyz 62 -0.180421 -0.618832 1 U fyyz - 120 -0.480072 0.146465 1 U fxxy 142 -0.102118 -0.458542 1 U fxyy - 132 -0.101863 -0.457395 1 U fxyy 49 0.405687 -0.169450 1 U fxyz + 144 0.118137 0.648609 1 U fxzz 134 0.117842 0.646987 1 U fxzz + 67 0.116009 0.584810 1 U fxxz 57 0.115719 0.583347 1 U fxxz + 142 -0.091433 -0.512449 1 U fxyy 132 -0.091204 -0.511168 1 U fxyy + 73 0.031605 0.486743 1 U fyzz 63 0.031526 0.485526 1 U fyzz + 140 0.448650 -0.089304 1 U fxxy 130 0.447529 -0.089081 1 U fxxy Vector 56 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= -2.0D-16, -8.8D-15, -1.7D-14, r^2= 1.4D+00 + MO Center= -4.3D-15, 6.0D-15, -5.0D-15, r^2= 2.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 70 0.518414 0.452562 1 U fxzz 73 -0.452562 0.516854 1 U fyzz - 60 0.517118 0.451431 1 U fxzz 63 -0.451431 0.515561 1 U fyzz - 143 0.166095 -0.545745 1 U fxyz 133 0.165679 -0.544380 1 U fxyz - 141 -0.245542 -0.369515 1 U fxxz 146 0.243982 0.369515 1 U fyyz - 131 -0.244928 -0.368591 1 U fxxz 136 0.243371 0.368591 1 U fyyz + 73 -0.011569 -0.727549 1 U fyzz 63 -0.011540 -0.725729 1 U fyzz + 143 -0.005113 0.578021 1 U fxyz 133 -0.005101 0.576576 1 U fxyz + 66 -0.002379 0.574844 1 U fxxy 56 -0.002373 0.573407 1 U fxxy + 141 -0.472655 -0.014126 1 U fxxz 131 -0.471473 -0.014090 1 U fxxz + 53 0.006994 0.439867 1 U fyzz 146 -0.438538 0.014126 1 U fyyz Vector 57 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= 2.6D-16, 1.3D-15, -2.3D-16, r^2= 7.8D-01 + MO Center= -5.2D-15, 2.7D-14, 1.7D-14, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 141 0.793087 0.037953 1 U fxxz 131 0.791103 0.037858 1 U fxxz - 73 0.022803 0.637094 1 U fyzz 63 0.022746 0.635501 1 U fyzz - 70 -0.594340 -0.022803 1 U fxzz 60 -0.592854 -0.022746 1 U fxzz - 121 -0.479490 -0.022946 1 U fxxz 146 0.438348 -0.037953 1 U fyyz - 136 0.437251 -0.037858 1 U fyyz 148 -0.410478 0.000000 1 U fzzz + 69 -1.260267 0.862768 1 U fxyz 59 -1.257116 0.860610 1 U fxyz + 49 0.761942 -0.521619 1 U fxyz 147 -0.613442 0.407405 1 U fyzz + 137 -0.611908 0.406386 1 U fyzz 144 -0.263641 -0.404305 1 U fxzz + 134 -0.262982 -0.403294 1 U fxzz 127 0.370880 -0.246312 1 U fyzz + 142 0.209305 0.329828 1 U fxyy 132 0.208781 0.329003 1 U fxyy Vector 58 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= 1.3D-14, -1.9D-14, 7.8D-15, r^2= 1.3D+00 + MO Center= -6.3D-14, -4.1D-15, 1.1D-14, r^2= 2.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 142 -0.674887 0.104883 1 U fxyy 132 -0.673199 0.104621 1 U fxyy - 69 -0.080096 -0.616879 1 U fxyz 59 -0.079896 -0.615336 1 U fxyz - 67 -0.589861 0.108720 1 U fxxz 57 -0.588386 0.108448 1 U fxxz - 72 0.453206 -0.113147 1 U fyyz 62 0.452073 -0.112864 1 U fyyz - 122 0.408028 -0.063411 1 U fxyy 73 -0.253690 0.320800 1 U fyzz + 143 0.051218 1.120242 1 U fxyz 133 0.051090 1.117441 1 U fxyz + 70 -0.973615 0.039261 1 U fxzz 60 -0.971180 0.039163 1 U fxzz + 123 -0.030966 -0.677285 1 U fxyz 50 0.588636 -0.023737 1 U fxzz + 68 0.514881 -0.017126 1 U fxyy 58 0.513593 -0.017083 1 U fxyy + 141 0.413494 -0.013652 1 U fxxz 131 0.412460 -0.013618 1 U fxxz Vector 59 Occ=0.000000D+00 E=-9.648166D-01 - MO Center= -2.6D-15, 5.3D-15, 1.1D-15, r^2= 1.6D+00 + MO Center= 2.9D-14, 9.8D-15, 1.1D-15, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 -0.771867 -0.450568 1 U dxz 107 0.598367 0.342502 1 U dxx - 29 0.498823 0.291182 1 U dxz 108 0.234437 -0.424868 1 U dxy - 101 -0.386699 -0.221344 1 U dxx 112 -0.428710 -0.050796 1 U dzz - 37 0.348975 0.085554 1 U dyz 110 -0.169657 -0.291706 1 U dyy - 41 -0.279226 -0.162995 1 U dxz 102 -0.151507 0.274574 1 U dxy + 111 1.024415 0.441909 1 U dyz 34 0.820018 0.011500 1 U dxy + 105 -0.662034 -0.285587 1 U dyz 109 -0.516529 0.350889 1 U dxz + 28 -0.529941 -0.007432 1 U dxy 117 0.370586 0.159862 1 U dyz + 103 0.333810 -0.226764 1 U dxz 33 -0.252514 -0.234564 1 U dxx + 38 0.037310 0.336763 1 U dzz 40 0.296645 0.004160 1 U dxy Vector 60 Occ=0.000000D+00 E=-9.648166D-01 - MO Center= 3.9D-15, -8.6D-15, 4.1D-15, r^2= 1.1D+00 + MO Center= -6.2D-15, 3.4D-15, -8.3D-15, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 0.441695 0.467786 1 U dyz 37 -0.060738 0.631021 1 U dyz - 34 -0.013273 0.540281 1 U dxy 110 0.469897 0.100982 1 U dyy - 112 -0.431535 0.038298 1 U dzz 105 -0.285448 -0.302310 1 U dyz - 31 0.039253 -0.407801 1 U dyz 33 0.376469 0.109244 1 U dxx - 38 -0.340221 0.118240 1 U dzz 28 0.008578 -0.349160 1 U dxy + 108 -0.423284 -0.965379 1 U dxy 37 0.513466 0.682426 1 U dyz + 35 0.658565 -0.518139 1 U dxz 102 0.273550 0.623882 1 U dxy + 31 -0.331831 -0.441022 1 U dyz 29 -0.425602 0.334850 1 U dxz + 114 -0.153125 -0.349230 1 U dxy 34 -0.252189 -0.263297 1 U dxy + 43 0.185748 0.246870 1 U dyz 41 0.238239 -0.187439 1 U dxz Vector 61 Occ=0.000000D+00 E=-9.648166D-01 - MO Center= 1.6D-14, -2.1D-14, -8.9D-15, r^2= 1.8D+00 + MO Center= 1.5D-14, -7.9D-15, -4.7D-15, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 0.452894 -0.981252 1 U dxz 103 -0.292686 0.634140 1 U dxz - 34 -0.655392 -0.200329 1 U dxy 108 0.200540 -0.453914 1 U dxy - 35 0.420058 0.145918 1 U dxz 28 0.423551 0.129464 1 U dxy - 38 -0.291158 0.324265 1 U dzz 115 0.163836 -0.354972 1 U dxz - 37 -0.133976 0.354194 1 U dyz 111 -0.332721 0.129422 1 U dyz + 34 0.708138 -0.082094 1 U dxy 36 -0.065980 0.580500 1 U dyy + 108 -0.155420 -0.481838 1 U dxy 111 -0.452862 -0.214054 1 U dyz + 28 -0.457638 0.053054 1 U dxy 107 0.396957 -0.023876 1 U dxx + 30 0.042640 -0.375152 1 U dyy 38 0.079293 -0.366681 1 U dzz + 110 -0.371204 0.026084 1 U dyy 35 -0.312076 -0.107669 1 U dxz Vector 62 Occ=0.000000D+00 E=-9.648166D-01 - MO Center= 7.5D-15, 3.8D-15, -6.7D-15, r^2= 1.4D+00 + MO Center= 2.3D-14, -3.9D-15, 6.7D-15, r^2= 2.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 -0.694065 0.797494 1 U dxy 37 0.574190 -0.474813 1 U dyz - 35 -0.452315 -0.566842 1 U dxz 102 0.448544 -0.515385 1 U dxy - 109 0.349553 -0.385278 1 U dxz 31 -0.371073 0.306850 1 U dyz - 29 0.292311 0.366325 1 U dxz 34 -0.273987 -0.342117 1 U dxy - 114 -0.251081 0.288497 1 U dxy 103 -0.225901 0.248988 1 U dxz + 109 0.703897 0.741123 1 U dxz 103 -0.454898 -0.478955 1 U dxz + 33 0.546904 0.192148 1 U dxx 34 0.356828 0.389912 1 U dxy + 38 -0.404512 -0.195115 1 U dzz 27 -0.353440 -0.124177 1 U dxx + 115 0.254638 0.268104 1 U dxz 111 0.350892 0.105126 1 U dyz + 28 -0.230602 -0.251983 1 U dxy 37 0.074089 0.312695 1 U dyz Vector 63 Occ=0.000000D+00 E=-9.648166D-01 - MO Center= 8.1D-15, 1.3D-15, 1.4D-14, r^2= 2.6D+00 + MO Center= 7.5D-15, -1.7D-14, -1.2D-15, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 0.465477 0.884703 1 U dyz 105 -0.300817 -0.571745 1 U dyz - 34 0.572953 -0.188471 1 U dxy 36 0.536587 0.053738 1 U dyy - 38 -0.398164 0.197803 1 U dzz 28 -0.370274 0.121801 1 U dxy - 117 0.168388 0.320045 1 U dyz 30 -0.346773 -0.034729 1 U dyy - 37 0.091177 -0.310941 1 U dyz 32 0.257316 -0.127831 1 U dzz + 35 0.612560 -0.037293 1 U dxz 108 -0.424041 0.335270 1 U dxy + 107 -0.473915 -0.193374 1 U dxx 37 0.067306 0.489225 1 U dyz + 110 0.412247 0.178367 1 U dyy 109 -0.419885 -0.011295 1 U dxz + 34 0.396948 0.056043 1 U dxy 29 -0.395871 0.024101 1 U dxz + 36 -0.122647 0.340211 1 U dyy 102 0.274039 -0.216670 1 U dxy Vector 64 Occ=0.000000D+00 E=-9.648166D-01 - MO Center= 7.5D-15, -7.3D-15, 2.2D-15, r^2= 1.6D+00 + MO Center= 3.2D-15, -4.4D-15, -6.7D-15, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -0.121466 0.641769 1 U dyz 34 0.254335 -0.576102 1 U dxy - 33 -0.468827 -0.254757 1 U dxx 112 -0.450656 0.043794 1 U dzz - 109 -0.361551 -0.255179 1 U dxz 31 0.078498 -0.414747 1 U dyz - 28 -0.164366 0.372310 1 U dxy 36 0.264582 0.286621 1 U dyy - 110 0.377646 0.050414 1 U dyy 27 0.302982 0.164638 1 U dxx + 37 0.017819 -0.776340 1 U dyz 112 0.756069 0.009485 1 U dzz + 35 0.735797 0.001151 1 U dxz 31 -0.011516 0.501714 1 U dyz + 106 -0.488614 -0.006130 1 U dzz 29 -0.475513 -0.000744 1 U dxz + 110 -0.420494 0.004661 1 U dyy 107 -0.335574 -0.014145 1 U dxx + 43 0.006446 -0.280844 1 U dyz 118 0.273511 0.003431 1 U dzz Vector 65 Occ=0.000000D+00 E=-9.430484D-01 - MO Center= -5.0D-15, 5.5D-15, -2.4D-15, r^2= 7.2D+00 + MO Center= 1.5D-16, -1.5D-16, 1.4D-16, r^2= 2.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -3.914452 0.428670 1 U s 30 0.886214 -0.097049 1 U dyy - 27 0.886214 -0.097049 1 U dxx 32 0.886214 -0.097049 1 U dzz - 38 0.749875 -0.082118 1 U dzz 33 0.749875 -0.082118 1 U dxx - 36 0.749875 -0.082118 1 U dyy 1 -0.488446 0.053489 1 U s - 78 -0.217330 -0.005540 1 U s 5 -0.166160 0.018196 1 U s + 78 -3.932934 0.032867 1 U s 106 0.890398 -0.007441 1 U dzz + 101 0.890398 -0.007441 1 U dxx 104 0.890398 -0.007441 1 U dyy + 110 0.753415 -0.006296 1 U dyy 107 0.753415 -0.006296 1 U dxx + 112 0.753415 -0.006296 1 U dzz 75 -0.490752 0.004101 1 U s + 4 -0.223482 -0.186975 1 U s 79 -0.166944 0.001395 1 U s Vector 66 Occ=0.000000D+00 E=-9.430484D-01 - MO Center= -3.0D-16, 2.8D-16, -1.3D-16, r^2= 2.2D-02 + MO Center= -6.1D-16, 4.2D-15, -2.0D-15, r^2= 5.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 -3.937719 -0.032513 1 U s 104 0.891481 0.007361 1 U dyy - 101 0.891481 0.007361 1 U dxx 106 0.891481 0.007361 1 U dzz - 112 0.754332 0.006228 1 U dzz 107 0.754332 0.006228 1 U dxx - 110 0.754332 0.006228 1 U dyy 75 -0.491349 -0.004057 1 U s - 4 0.215668 -0.027385 1 U s 79 -0.167147 -0.001380 1 U s + 4 3.449053 1.890260 1 U s 27 -0.780849 -0.427946 1 U dxx + 32 -0.780849 -0.427946 1 U dzz 30 -0.780849 -0.427946 1 U dyy + 36 -0.660720 -0.362109 1 U dyy 38 -0.660720 -0.362109 1 U dzz + 33 -0.660720 -0.362109 1 U dxx 1 0.430373 0.235867 1 U s + 78 -0.285358 0.058945 1 U s 5 0.146404 0.080237 1 U s Vector 67 Occ=0.000000D+00 E=-8.536532D-01 - MO Center= 1.4D-16, -1.3D-15, 2.1D-15, r^2= 2.6D+00 + MO Center= -8.0D-17, -6.5D-16, -2.6D-18, r^2= 2.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 1.614296 -0.455334 1 U px 90 0.455334 1.614296 1 U py - 17 1.614296 -0.455334 1 U pz 139 -0.953641 0.268987 1 U fxxx - 142 -0.953641 0.268987 1 U fxyy 144 -0.953641 0.268987 1 U fxzz - 145 -0.268987 -0.953641 1 U fyyy 140 -0.268987 -0.953641 1 U fxxy - 147 -0.268987 -0.953641 1 U fyzz 74 -0.953641 0.268987 1 U fzzz + 89 -1.667066 -0.185186 1 U px 90 0.185186 -1.667066 1 U py + 17 -1.667066 -0.185186 1 U pz 139 0.984815 0.109398 1 U fxxx + 144 0.984815 0.109398 1 U fxzz 142 0.984815 0.109398 1 U fxyy + 145 -0.109398 0.984815 1 U fyyy 140 -0.109398 0.984815 1 U fxxy + 147 -0.109398 0.984815 1 U fyzz 74 0.984815 0.109398 1 U fzzz Vector 68 Occ=0.000000D+00 E=-8.536532D-01 - MO Center= 1.2D-15, 1.1D-15, 4.0D-16, r^2= 2.8D+00 + MO Center= 5.4D-15, 1.0D-15, 3.6D-16, r^2= 2.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 -1.677284 0.000000 1 U px 16 0.000000 1.677284 1 U py - 91 1.677284 0.000000 1 U pz 65 0.990851 0.000000 1 U fxxx - 70 0.990851 0.000000 1 U fxzz 68 0.990851 0.000000 1 U fxyy - 71 0.000000 -0.990851 1 U fyyy 73 0.000000 -0.990851 1 U fyzz - 66 0.000000 -0.990851 1 U fxxy 141 -0.990851 0.000000 1 U fxxz + 15 -1.677320 0.000000 1 U px 16 0.000000 1.677320 1 U py + 91 1.677320 0.000000 1 U pz 70 0.990872 0.000000 1 U fxzz + 65 0.990872 0.000000 1 U fxxx 68 0.990872 0.000000 1 U fxyy + 71 0.000000 -0.990872 1 U fyyy 73 0.000000 -0.990872 1 U fyzz + 66 0.000000 -0.990872 1 U fxxy 148 -0.990872 0.000000 1 U fzzz Vector 69 Occ=0.000000D+00 E=-7.842504D-01 - MO Center= 1.7D-16, -5.0D-16, -5.5D-16, r^2= 8.5D-01 + MO Center= 3.1D-15, 1.9D-15, 1.3D-15, r^2= 6.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 -0.625939 -2.200744 1 U px 17 -0.941132 1.525680 1 U pz - 90 -0.675064 1.567071 1 U py 139 0.314953 1.107346 1 U fxxx - 144 0.314953 1.107346 1 U fxzz 142 0.314953 1.107346 1 U fxyy - 74 0.473548 -0.767674 1 U fzzz 67 0.473548 -0.767674 1 U fxxz - 72 0.473548 -0.767674 1 U fyyz 145 0.339671 -0.788501 1 U fyyy + 15 2.630223 -0.114692 1 U px 91 2.039599 0.000000 1 U pz + 65 -1.323446 0.057709 1 U fxxx 70 -1.323446 0.057709 1 U fxzz + 68 -1.323446 0.057709 1 U fxyy 148 -1.026263 0.000000 1 U fzzz + 141 -1.026263 0.000000 1 U fxxz 146 -1.026263 0.000000 1 U fyyz + 16 0.114692 0.590624 1 U py 18 -0.577569 0.025185 1 U px Vector 70 Occ=0.000000D+00 E=-7.842504D-01 - MO Center= 3.6D-15, 1.8D-15, 1.6D-15, r^2= 6.2D+00 + MO Center= -3.6D-17, 3.5D-16, -2.2D-16, r^2= 4.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 -2.630456 0.329311 1 U px 16 -0.329311 -1.851662 1 U py - 65 1.323563 -0.165699 1 U fxxx 70 1.323563 -0.165699 1 U fxzz - 68 1.323563 -0.165699 1 U fxyy 71 0.165699 0.931699 1 U fyyy - 73 0.165699 0.931699 1 U fyzz 66 0.165699 0.931699 1 U fxxy - 91 -0.778794 0.000000 1 U pz 18 0.577621 -0.072313 1 U px + 17 -0.673221 -2.430925 1 U pz 89 0.078284 2.163688 1 U px + 74 0.338744 1.223165 1 U fzzz 67 0.338744 1.223165 1 U fxxz + 72 0.338744 1.223165 1 U fyyz 139 -0.039390 -1.088700 1 U fxxx + 144 -0.039390 -1.088700 1 U fxzz 142 -0.039390 -1.088700 1 U fxyy + 90 -0.267236 0.594937 1 U py 20 0.147832 0.533806 1 U pz Vector 71 Occ=0.000000D+00 E=-7.842504D-01 - MO Center= 1.2D-15, -5.1D-16, -1.6D-15, r^2= 3.1D-01 + MO Center= 2.0D-16, -6.2D-17, -4.2D-16, r^2= 5.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 1.264168 -1.765346 1 U py 17 0.474272 2.024671 1 U pz - 89 1.291074 -0.760503 1 U px 145 -0.636090 0.888267 1 U fyyy - 140 -0.636090 0.888267 1 U fxxy 147 -0.636090 0.888267 1 U fyzz - 74 -0.238639 -1.018751 1 U fzzz 67 -0.238639 -1.018751 1 U fxxz - 72 -0.238639 -1.018751 1 U fyyz 139 -0.649628 0.382661 1 U fxxx + 90 2.580526 -0.741612 1 U py 89 0.004871 1.720689 1 U px + 145 -1.298440 0.373156 1 U fyyy 140 -1.298440 0.373156 1 U fxxy + 147 -1.298440 0.373156 1 U fyzz 17 0.736741 0.859836 1 U pz + 139 -0.002451 -0.865797 1 U fxxx 144 -0.002451 -0.865797 1 U fxzz + 142 -0.002451 -0.865797 1 U fxyy 93 -0.566656 0.162850 1 U py Vector 72 Occ=0.000000D+00 E=-7.842504D-01 - MO Center= 1.7D-15, -7.9D-17, 1.3D-16, r^2= 3.9D-01 + MO Center= -2.1D-16, 3.7D-16, 6.8D-17, r^2= 6.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 2.651843 0.000000 1 U pz 16 -0.091634 -1.999490 1 U py - 148 -1.334325 0.000000 1 U fzzz 141 -1.334325 0.000000 1 U fxxz - 146 -1.334325 0.000000 1 U fyyz 71 0.046107 1.006081 1 U fyyy - 73 0.046107 1.006081 1 U fyzz 66 0.046107 1.006081 1 U fxxy - 15 0.652354 0.091634 1 U px 94 -0.582317 0.000000 1 U pz + 16 0.128010 2.696218 1 U py 91 -1.866433 0.000000 1 U pz + 71 -0.064411 -1.356653 1 U fyyy 73 -0.064411 -1.356653 1 U fyzz + 66 -0.064411 -1.356653 1 U fxxy 148 0.939131 0.000000 1 U fzzz + 146 0.939131 0.000000 1 U fyyz 141 0.939131 0.000000 1 U fxxz + 15 0.829785 -0.128010 1 U px 19 -0.028110 -0.592061 1 U py Vector 73 Occ=0.000000D+00 E=-6.359587D-01 - MO Center= 1.9D-15, 2.7D-15, 3.0D-15, r^2= 2.8D+00 + MO Center= 7.1D-17, -4.9D-15, -1.5D-14, r^2= 7.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -1.055463 1.211862 1 U dyz 43 0.928024 -1.065539 1 U dyz - 35 -1.023335 -0.924043 1 U dxz 41 0.899776 0.812472 1 U dxz - 112 0.745066 0.659836 1 U dzz 118 -0.655105 -0.580166 1 U dzz - 111 -0.768869 0.167861 1 U dyz 109 0.147308 0.685257 1 U dxz - 117 0.676034 -0.147593 1 U dyz 115 -0.129521 -0.602518 1 U dxz + 111 1.807074 -0.551649 1 U dyz 117 -1.588884 0.485041 1 U dyz + 109 -0.395323 -1.268372 1 U dxz 115 0.347591 1.115226 1 U dxz + 38 -0.315657 -1.025149 1 U dzz 44 0.277544 0.901370 1 U dzz + 36 0.235992 0.781926 1 U dyy 42 -0.207497 -0.687514 1 U dyy + 105 -0.564365 0.172285 1 U dyz 34 -0.538702 0.156326 1 U dxy Vector 74 Occ=0.000000D+00 E=-6.359587D-01 - MO Center= 2.7D-16, -4.3D-15, -1.0D-14, r^2= 9.6D-01 + MO Center= -1.4D-14, -8.1D-15, -5.8D-16, r^2= 2.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 1.535469 -0.408247 1 U dyz 109 -0.346587 -1.356812 1 U dxz - 117 -1.350073 0.358954 1 U dyz 115 0.304739 1.192987 1 U dxz - 38 -0.251611 -0.964093 1 U dzz 44 0.221231 0.847687 1 U dzz - 37 -0.535838 0.641722 1 U dyz 43 0.471140 -0.564239 1 U dyz - 35 -0.498456 -0.372656 1 U dxz 36 0.156636 0.571375 1 U dyy + 37 -0.784567 1.654986 1 U dyz 43 0.689837 -1.455159 1 U dyz + 35 -1.277786 -0.593479 1 U dxz 41 1.123503 0.521821 1 U dxz + 112 0.977591 0.459349 1 U dzz 118 -0.859554 -0.403886 1 U dzz + 110 -0.677395 -0.325219 1 U dyy 116 0.595605 0.285951 1 U dyy + 31 0.245027 -0.516867 1 U dyz 29 0.399064 0.185349 1 U dxz Vector 75 Occ=0.000000D+00 E=-6.359587D-01 - MO Center= 5.0D-16, 1.7D-15, 9.5D-16, r^2= 1.3D+00 + MO Center= -1.1D-14, -1.5D-14, -6.3D-15, r^2= 3.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 1.556037 -0.907856 1 U dxy 114 -1.368158 0.798239 1 U dxy - 35 -0.571012 -0.993782 1 U dxz 41 0.502067 0.873791 1 U dxz - 107 -0.492956 -0.849940 1 U dxx 113 0.433435 0.747316 1 U dxx - 110 0.414900 0.706098 1 U dyy 116 -0.364804 -0.620842 1 U dyy - 37 0.562255 -0.336844 1 U dyz 34 0.594844 0.258593 1 U dxy + 34 -1.424513 0.292426 1 U dxy 40 1.252514 -0.257118 1 U dxy + 109 0.241444 1.093133 1 U dxz 108 0.427952 -1.014228 1 U dxy + 115 -0.212291 -0.961146 1 U dxz 35 -0.881756 -0.408543 1 U dxz + 114 -0.376280 0.891768 1 U dxy 33 -0.177956 -0.839215 1 U dxx + 41 0.775291 0.359215 1 U dxz 39 0.156470 0.737887 1 U dxx Vector 76 Occ=0.000000D+00 E=-6.359587D-01 - MO Center= -3.2D-16, -2.9D-14, -4.2D-15, r^2= 4.4D+00 + MO Center= 4.3D-15, -2.4D-15, 1.0D-15, r^2= 2.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 -1.818111 0.017706 1 U dxy 40 1.598588 -0.015568 1 U dxy - 109 -0.021691 1.056479 1 U dxz 33 0.001328 -0.958196 1 U dxx - 115 0.019072 -0.928917 1 U dxz 36 0.019034 0.859914 1 U dyy - 39 -0.001168 0.842502 1 U dxx 111 0.761632 -0.039397 1 U dyz - 42 -0.016736 -0.756086 1 U dyy 117 -0.669671 0.034640 1 U dyz + 108 0.720041 -1.363725 1 U dxy 114 -0.633101 1.199066 1 U dxy + 34 1.113011 -0.150415 1 U dxy 40 -0.978624 0.132254 1 U dxy + 35 -0.826889 -0.393698 1 U dxz 109 -0.114265 -0.828263 1 U dxz + 107 -0.730205 -0.371246 1 U dxx 41 0.727049 0.346162 1 U dxz + 115 0.100469 0.728257 1 U dxz 110 0.633520 0.348794 1 U dyy Vector 77 Occ=0.000000D+00 E=-6.197351D-01 - MO Center= 6.8D-16, -1.8D-16, 3.7D-15, r^2= 2.0D+00 + MO Center= 1.1D-17, -9.8D-17, -3.9D-16, r^2= 2.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -2.694522 -7.345371 1 U s 5 0.726718 1.981062 1 U s - 27 0.374294 1.020339 1 U dxx 30 0.374294 1.020339 1 U dyy - 32 0.374294 1.020339 1 U dzz 38 0.367493 1.001800 1 U dzz - 36 0.367493 1.001800 1 U dyy 33 0.367493 1.001800 1 U dxx - 3 0.311560 0.849325 1 U s 39 0.156490 0.426598 1 U dxx + 78 -7.621337 -1.352755 1 U s 79 2.055491 0.364841 1 U s + 4 -0.889314 -0.713919 1 U s 104 1.058673 0.187910 1 U dyy + 101 1.058673 0.187910 1 U dxx 106 1.058673 0.187910 1 U dzz + 112 1.039437 0.184496 1 U dzz 107 1.039437 0.184496 1 U dxx + 110 1.039437 0.184496 1 U dyy 77 0.881234 0.156415 1 U s Vector 78 Occ=0.000000D+00 E=-6.197351D-01 - MO Center= 6.1D-18, -2.1D-18, -1.1D-18, r^2= 4.3D-06 + MO Center= -5.5D-15, 4.4D-15, 1.9D-14, r^2= 9.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 -7.823918 0.035246 1 U s 79 2.110127 -0.009506 1 U s - 101 1.086813 -0.004896 1 U dxx 104 1.086813 -0.004896 1 U dyy - 106 1.086813 -0.004896 1 U dzz 112 1.067066 -0.004807 1 U dzz - 110 1.067066 -0.004807 1 U dyy 107 1.067066 -0.004807 1 U dxx - 77 0.904658 -0.004075 1 U s 113 0.454391 -0.002047 1 U dxx + 4 -6.016920 -4.869434 1 U s 5 1.622776 1.313297 1 U s + 78 1.122074 0.203737 1 U s 30 0.835805 0.676409 1 U dyy + 32 0.835805 0.676409 1 U dzz 27 0.835805 0.676409 1 U dxx + 33 0.820619 0.664119 1 U dxx 38 0.820619 0.664119 1 U dzz + 36 0.820619 0.664119 1 U dyy 3 0.695719 0.563039 1 U s Vector 79 Occ=0.000000D+00 E=-6.178045D-01 - MO Center= -1.7D-15, 3.7D-16, -5.4D-15, r^2= 1.8D+00 + MO Center= -2.3D-15, 1.6D-14, -9.6D-15, r^2= 5.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 0.476616 1.574645 1 U dyz 112 -1.386597 0.396059 1 U dzz - 43 -0.392948 -1.298221 1 U dyz 35 -1.198548 0.315502 1 U dxz - 118 1.143184 -0.326532 1 U dzz 41 0.988147 -0.260116 1 U dxz - 110 0.860189 -0.257892 1 U dyy 116 -0.709186 0.212620 1 U dyy - 31 -0.173852 -0.574374 1 U dyz 107 0.526407 -0.138167 1 U dxx + 111 -0.748789 -1.489798 1 U dyz 38 1.237288 -0.651954 1 U dzz + 117 0.617341 1.228269 1 U dyz 44 -1.020086 0.537505 1 U dzz + 109 -0.984779 0.555118 1 U dxz 36 -0.903613 0.481231 1 U dyy + 115 0.811904 -0.457669 1 U dxz 42 0.744987 -0.396752 1 U dyy + 105 0.273131 0.543425 1 U dyz 32 -0.451318 0.237809 1 U dzz Vector 80 Occ=0.000000D+00 E=-6.178045D-01 - MO Center= -2.9D-15, 1.3D-14, -3.2D-15, r^2= 6.9D+00 + MO Center= -4.6D-15, -3.1D-15, -1.5D-15, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.081490 1.664575 1 U dyz 38 -1.438183 -0.131870 1 U dzz - 117 0.067185 -1.372364 1 U dyz 109 1.211790 0.182250 1 U dxz - 44 1.185714 0.108720 1 U dzz 115 -0.999064 -0.150256 1 U dxz - 36 0.865266 0.022374 1 U dyy 42 -0.713371 -0.018446 1 U dyy - 105 0.029725 -0.607177 1 U dyz 33 0.572917 0.109496 1 U dxx + 37 -0.534313 -1.361300 1 U dyz 35 -0.765709 1.067923 1 U dxz + 43 0.440516 1.122328 1 U dyz 41 0.631291 -0.880452 1 U dxz + 110 -0.870255 0.542945 1 U dyy 107 0.572459 -0.809750 1 U dxx + 116 0.717484 -0.447633 1 U dyy 113 -0.471966 0.667601 1 U dxx + 109 -0.789362 -0.045855 1 U dxz 108 -0.551577 -0.379210 1 U dxy Vector 81 Occ=0.000000D+00 E=-6.178045D-01 - MO Center= 1.3D-14, 1.7D-14, 6.6D-16, r^2= 2.9D+00 + MO Center= 4.5D-15, -3.3D-16, -3.7D-15, r^2= 2.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 1.227804 -1.180691 1 U dxz 111 -1.119745 -0.981853 1 U dyz - 115 -1.012267 0.973424 1 U dxz 117 0.923177 0.809492 1 U dyz - 34 -1.123678 -0.345902 1 U dxy 35 0.151707 1.145106 1 U dxz - 40 0.926420 0.285180 1 U dxy 41 -0.125076 -0.944086 1 U dxz - 37 -0.879173 0.223903 1 U dyz 43 0.724837 -0.184598 1 U dyz + 35 -1.226216 0.658431 1 U dxz 112 -1.232835 0.263681 1 U dzz + 37 -0.131068 1.239454 1 U dyz 41 1.010958 -0.542845 1 U dxz + 118 1.016415 -0.217393 1 U dzz 43 0.108059 -1.021872 1 U dyz + 110 0.827035 0.049174 1 U dyy 34 -0.742588 -0.173241 1 U dxy + 109 -0.391318 -0.573556 1 U dxz 116 -0.681852 -0.040542 1 U dyy Vector 82 Occ=0.000000D+00 E=-6.178045D-01 - MO Center= 1.2D-15, -6.8D-16, 5.0D-16, r^2= 7.2D-01 + MO Center= 2.2D-14, -9.4D-17, -2.1D-15, r^2= 5.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 1.302489 -0.823674 1 U dxy 114 -1.073841 0.679080 1 U dxy - 107 0.424581 1.094305 1 U dxx 110 -0.365743 -0.937530 1 U dyy - 109 0.516251 -0.856612 1 U dxz 113 -0.350047 -0.902203 1 U dxx - 111 -0.788490 -0.451186 1 U dyz 35 -0.025489 -0.886122 1 U dxz - 116 0.301538 0.772949 1 U dyy 115 -0.425625 0.706237 1 U dxz + 109 1.439786 0.058928 1 U dxz 115 -1.187036 -0.048583 1 U dxz + 33 1.158204 0.032657 1 U dxx 35 -0.594383 0.878545 1 U dxz + 39 -0.954885 -0.026924 1 U dxx 34 -0.006387 0.876622 1 U dxy + 41 0.490041 -0.724319 1 U dxz 36 -0.818625 -0.037310 1 U dyy + 111 0.068233 -0.760628 1 U dyz 40 0.005266 -0.722734 1 U dxy Vector 83 Occ=0.000000D+00 E=-6.178045D-01 - MO Center= 2.0D-14, 1.8D-14, -8.0D-16, r^2= 3.6D+00 + MO Center= -5.2D-15, 3.8D-15, -4.3D-15, r^2= 5.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 1.341606 -1.493794 1 U dxy 40 -1.106092 1.231563 1 U dxy - 33 -0.579507 -1.032498 1 U dxx 36 0.593252 0.886588 1 U dyy - 39 0.477777 0.851246 1 U dxx 42 -0.489109 -0.730950 1 U dyy - 109 0.334779 -0.723390 1 U dxz 28 -0.489370 0.544882 1 U dxy - 115 -0.276010 0.596401 1 U dxz 108 -0.451097 0.353029 1 U dxy + 34 1.930449 -0.417268 1 U dxy 40 -1.591564 0.344018 1 U dxy + 111 1.457720 -0.142105 1 U dyz 109 0.226663 1.270020 1 U dxz + 117 -1.201822 0.117159 1 U dyz 115 -0.186873 -1.047072 1 U dxz + 108 -0.636310 0.743306 1 U dxy 114 0.524608 -0.612821 1 U dxy + 35 -0.744507 -0.092490 1 U dxz 28 -0.704158 0.152204 1 U dxy Vector 84 Occ=0.000000D+00 E=-6.178045D-01 - MO Center= 6.9D-16, 2.8D-16, -1.5D-15, r^2= 3.8D+00 + MO Center= 4.1D-16, 9.3D-17, -6.2D-16, r^2= 2.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 -1.327474 1.360618 1 U dxy 35 -0.973095 -1.306092 1 U dxz - 114 1.094440 -1.121766 1 U dxy 37 1.232797 -0.958192 1 U dyz - 41 0.802271 1.076812 1 U dxz 43 -1.016383 0.789984 1 U dyz - 34 -0.763865 0.305395 1 U dxy 102 0.484215 -0.496304 1 U dxy - 40 0.629771 -0.251784 1 U dxy 29 0.354950 0.476415 1 U dxz + 108 -0.791935 1.996566 1 U dxy 114 0.652913 -1.646075 1 U dxy + 37 0.584708 -1.367270 1 U dyz 43 -0.482064 1.127250 1 U dyz + 35 -0.873885 -0.495441 1 U dxz 34 -0.632618 0.679254 1 U dxy + 41 0.720477 0.408468 1 U dxz 102 0.288869 -0.728275 1 U dxy + 40 0.521564 -0.560013 1 U dxy 107 -0.561341 -0.148247 1 U dxx Vector 85 Occ=0.000000D+00 E=-5.689409D-01 - MO Center= 1.8D-15, 4.7D-16, 7.9D-17, r^2= 1.2D-01 + MO Center= 1.3D-14, 1.4D-15, 1.0D-14, r^2= 5.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 -0.213108 1.432710 1 U px 17 -0.213108 1.432710 1 U pz - 90 -1.432710 -0.213108 1 U py 139 0.210420 -1.414639 1 U fxxx - 74 0.210420 -1.414639 1 U fzzz 145 1.414639 0.210420 1 U fyyy - 144 0.210420 -1.414639 1 U fxzz 142 0.210420 -1.414639 1 U fxyy - 67 0.210420 -1.414639 1 U fxxz 72 0.210420 -1.414639 1 U fyyz + 89 1.403261 -0.336117 1 U px 90 0.336117 1.403261 1 U py + 17 1.403261 -0.336117 1 U pz 139 -1.385562 0.331878 1 U fxxx + 144 -1.385562 0.331878 1 U fxzz 142 -1.385562 0.331878 1 U fxyy + 145 -0.331878 -1.385562 1 U fyyy 74 -1.385562 0.331878 1 U fzzz + 140 -0.331878 -1.385562 1 U fxxy 67 -1.385562 0.331878 1 U fxxz Vector 86 Occ=0.000000D+00 E=-5.689409D-01 - MO Center= 2.5D-15, 5.5D-15, 1.0D-15, r^2= 5.6D+00 + MO Center= 8.8D-15, 6.8D-15, 1.8D-15, r^2= 5.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 -1.448472 0.000000 1 U px 16 0.000000 1.448472 1 U py - 91 1.448472 0.000000 1 U pz 65 1.430203 0.000000 1 U fxxx - 70 1.430203 0.000000 1 U fxzz 68 1.430203 0.000000 1 U fxyy - 71 0.000000 -1.430203 1 U fyyy 73 0.000000 -1.430203 1 U fyzz - 148 -1.430203 0.000000 1 U fzzz 141 -1.430203 0.000000 1 U fxxz + 15 1.442954 0.000000 1 U px 16 0.000000 -1.442954 1 U py + 91 -1.442954 0.000000 1 U pz 65 -1.424755 0.000000 1 U fxxx + 70 -1.424755 0.000000 1 U fxzz 68 -1.424755 0.000000 1 U fxyy + 148 1.424755 0.000000 1 U fzzz 71 0.000000 1.424755 1 U fyyy + 146 1.424755 0.000000 1 U fyyz 73 0.000000 1.424755 1 U fyzz Vector 87 Occ=0.000000D+00 E=-5.486493D-01 - MO Center= 6.8D-16, -1.2D-15, 2.8D-16, r^2= 1.6D+00 + MO Center= -4.8D-15, 2.7D-15, 1.2D-15, r^2= 2.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 63 -0.006698 -1.680718 1 U fyzz 136 1.589212 -0.016246 1 U fyyz - 73 0.006250 1.568337 1 U fyzz 146 -1.482949 0.015160 1 U fyyz - 60 1.217715 0.006698 1 U fxzz 70 -1.136292 -0.006250 1 U fxzz - 58 -0.943197 0.021948 1 U fxyy 68 0.880130 -0.020480 1 U fxyy - 134 0.793950 -0.116259 1 U fxzz 137 0.110877 0.776339 1 U fyzz + 131 1.864272 -0.001671 1 U fxxz 141 -1.739617 0.001559 1 U fxxz + 56 -0.006700 1.676755 1 U fxxy 66 0.006252 -1.564639 1 U fxxy + 60 1.419812 -0.002928 1 U fxzz 70 -1.324876 0.002732 1 U fxzz + 58 1.235958 0.006700 1 U fxyy 68 -1.153316 -0.006252 1 U fxyy + 55 -0.885257 -0.001257 1 U fxxx 65 0.826064 0.001173 1 U fxxx Vector 88 Occ=0.000000D+00 E=-5.486493D-01 - MO Center= 1.2D-15, -1.2D-15, -1.9D-15, r^2= 2.4D+00 + MO Center= 8.1D-17, 8.0D-17, -7.1D-16, r^2= 1.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 134 1.432296 -0.227793 1 U fxzz 137 0.169852 1.423418 1 U fyzz - 144 -1.336525 0.212562 1 U fxzz 147 -0.158495 -1.328240 1 U fyzz - 62 -1.203489 0.135384 1 U fyyz 60 -1.139641 -0.012243 1 U fxzz - 72 1.123017 -0.126331 1 U fyyz 70 1.063439 0.011425 1 U fxzz - 131 -0.987379 -0.003422 1 U fxxz 57 -0.938296 0.162850 1 U fxxz + 57 0.413019 1.758466 1 U fxxz 130 -1.663611 0.454179 1 U fxxy + 67 -0.385402 -1.640886 1 U fxxz 140 1.552373 -0.423810 1 U fxxy + 132 -0.354843 -1.297503 1 U fxyy 134 -0.295555 -1.269055 1 U fxzz + 142 0.331117 1.210745 1 U fxyy 144 0.275793 1.184199 1 U fxzz + 129 0.216800 0.855519 1 U fxxx 139 -0.202303 -0.798315 1 U fxxx Vector 89 Occ=0.000000D+00 E=-5.486493D-01 - MO Center= -5.4D-15, 1.3D-15, -1.3D-15, r^2= 2.5D+00 + MO Center= 1.7D-16, -3.8D-17, 1.1D-15, r^2= 2.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 56 0.011186 1.792433 1 U fxxy 66 -0.010438 -1.672582 1 U fxxy - 58 1.569222 -0.011186 1 U fxyy 131 1.511623 -0.049987 1 U fxxz - 68 -1.464295 0.010438 1 U fxyy 141 -1.410548 0.046644 1 U fxxz - 60 0.908820 -0.034694 1 U fxzz 70 -0.848052 0.032374 1 U fxzz - 136 -0.841989 0.049987 1 U fyyz 55 -0.826014 0.015293 1 U fxxx + 137 -0.185606 -1.679101 1 U fyzz 62 1.614950 -0.173481 1 U fyyz + 147 0.173195 1.566828 1 U fyzz 72 -1.506966 0.161882 1 U fyyz + 134 -1.473236 0.189667 1 U fxzz 144 1.374728 -0.176985 1 U fxzz + 132 1.280783 -0.153294 1 U fxyy 142 -1.195143 0.143044 1 U fxyy + 64 -0.788084 0.093818 1 U fzzz 57 0.749303 -0.107973 1 U fxxz Vector 90 Occ=0.000000D+00 E=-5.486493D-01 - MO Center= 5.0D-16, -3.9D-16, -9.6D-17, r^2= 6.7D-01 + MO Center= 1.3D-15, 1.2D-16, -4.5D-16, r^2= 6.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 130 -2.088022 0.429228 1 U fxxy 140 1.948406 -0.400528 1 U fxxy - 132 -0.394130 -1.877336 1 U fxyy 59 -1.685283 0.907056 1 U fxyz - 142 0.367776 1.751807 1 U fxyy 69 1.572596 -0.846406 1 U fxyz - 57 -0.171614 0.769210 1 U fxxz 67 0.160139 -0.717776 1 U fxxz - 129 0.064404 0.714308 1 U fxxx 137 0.577157 -0.341313 1 U fyzz + 63 -0.009473 -2.071707 1 U fyzz 136 2.046332 -0.009482 1 U fyyz + 73 0.008839 1.933181 1 U fyzz 146 -1.909504 0.008848 1 U fyyz + 133 -0.028400 -1.081086 1 U fxyz 143 0.026501 1.008799 1 U fxyz + 60 0.891026 0.009473 1 U fxzz 70 -0.831447 -0.008839 1 U fxzz + 58 -0.814903 -0.009445 1 U fxyy 68 0.760414 0.008814 1 U fxyy Vector 91 Occ=0.000000D+00 E=-5.486493D-01 - MO Center= 1.2D-15, -1.4D-15, 2.8D-16, r^2= 1.7D+00 + MO Center= 1.3D-15, -1.8D-15, 3.0D-15, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 -1.819113 2.150207 1 U fxyz 69 1.697478 -2.006432 1 U fxyz - 57 -1.026533 -1.306602 1 U fxxz 62 1.055487 1.206995 1 U fyyz - 67 0.957893 1.219236 1 U fxxz 72 -0.984912 -1.126289 1 U fyyz - 134 0.827142 0.932947 1 U fxzz 137 0.800138 -0.865748 1 U fyzz - 144 -0.771835 -0.870565 1 U fxzz 147 -0.746636 0.807860 1 U fyzz + 59 -0.975797 -3.266216 1 U fxyz 69 0.910550 3.047820 1 U fxyz + 137 0.378220 1.292305 1 U fyzz 62 -1.232444 0.331974 1 U fyyz + 147 -0.352930 -1.205894 1 U fyzz 130 -0.409235 -1.158850 1 U fxxy + 72 1.150036 -0.309776 1 U fyyz 140 0.381871 1.081363 1 U fxxy + 132 1.054504 -0.373327 1 U fxyy 142 -0.983994 0.348364 1 U fxyy Vector 92 Occ=0.000000D+00 E=-5.486493D-01 - MO Center= -3.9D-16, 5.8D-16, 6.0D-16, r^2= 1.1D+00 + MO Center= 2.6D-15, 3.6D-15, -6.4D-16, r^2= 2.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 -0.300069 3.374028 1 U fxyz 143 0.280005 -3.148423 1 U fxyz - 63 -0.090031 1.179759 1 U fyzz 56 0.134994 -1.171213 1 U fxxy - 136 -1.150697 -0.075044 1 U fyyz 58 -1.139303 -0.134994 1 U fxyy - 73 0.084011 -1.100874 1 U fyzz 66 -0.125968 1.092900 1 U fxxy - 146 1.073755 0.070026 1 U fyyz 68 1.063123 0.125968 1 U fxyy + 133 -0.081827 -3.249993 1 U fxyz 143 0.076356 3.032682 1 U fxyz + 58 1.590962 -0.025223 1 U fxyy 68 -1.484582 0.023536 1 U fxyy + 60 -1.383961 0.027862 1 U fxzz 56 0.025223 1.382984 1 U fxxy + 70 1.291422 -0.025999 1 U fxzz 66 -0.023536 -1.290510 1 U fxxy + 131 -1.106983 0.028742 1 U fxxz 141 1.032964 -0.026820 1 U fxxz Vector 93 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= -9.5D-15, -5.9D-15, -1.4D-15, r^2= 1.7D+00 + MO Center= -8.1D-15, -1.8D-16, -2.1D-16, r^2= 2.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 63 -0.001876 -1.392743 1 U fyzz 136 -1.340228 0.001694 1 U fyyz - 73 0.001710 1.269471 1 U fyzz 146 1.221604 -0.001544 1 U fyyz - 131 -1.214596 -0.001694 1 U fxxz 60 1.162081 0.001876 1 U fxzz - 141 1.107092 0.001544 1 U fxxz 70 -1.059225 -0.001710 1 U fxzz - 58 1.015868 -0.016936 1 U fxyy 56 -0.016754 -0.963353 1 U fxxy + 58 1.480605 -0.013524 1 U fxyy 131 -1.466184 0.001390 1 U fxxz + 56 -0.013502 -1.362503 1 U fxxy 68 -1.349557 0.012327 1 U fxyy + 60 1.348082 -0.001369 1 U fxzz 141 1.336412 -0.001267 1 U fxxz + 66 0.012307 1.241908 1 U fxxy 70 -1.228763 0.001247 1 U fxzz + 55 -0.942896 0.004964 1 U fxxx 65 0.859440 -0.004525 1 U fxxx Vector 94 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= -3.0D-16, 3.2D-16, -3.8D-16, r^2= 3.3D-01 + MO Center= 2.1D-16, 1.5D-16, 2.2D-17, r^2= 1.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 62 0.561638 -1.424482 1 U fyyz 72 -0.511928 1.298401 1 U fyyz - 137 1.249266 0.481731 1 U fyzz 134 0.424881 -1.168758 1 U fxzz - 147 -1.138693 -0.439093 1 U fyzz 144 -0.387275 1.065311 1 U fxzz - 57 0.344974 -0.993542 1 U fxxz 130 0.941776 0.386156 1 U fxxy - 67 -0.314440 0.905603 1 U fxxz 140 -0.858419 -0.351978 1 U fxxy + 130 -1.480733 0.089153 1 U fxxy 132 0.085812 1.404083 1 U fxyy + 134 0.086192 1.400588 1 U fxzz 140 1.349673 -0.081262 1 U fxxy + 57 0.082851 1.323938 1 U fxxz 142 -0.078217 -1.279808 1 U fxyy + 144 -0.078563 -1.276622 1 U fxzz 67 -0.075518 -1.206756 1 U fxxz + 129 -0.057335 -0.934890 1 U fxxx 139 0.052260 0.852143 1 U fxxx Vector 95 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= 5.5D-16, 4.5D-16, -1.1D-15, r^2= 9.0D-01 + MO Center= 4.3D-16, 3.9D-15, 1.5D-14, r^2= 6.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 2.027257 -1.298823 1 U fxyz 69 -1.847824 1.183864 1 U fxyz - 134 0.904200 1.924235 1 U fxzz 144 -0.824169 -1.753921 1 U fxzz - 137 1.303077 -0.813953 1 U fyzz 147 -1.187742 0.741910 1 U fyzz - 132 -0.441656 -1.260280 1 U fxyy 142 0.402565 1.148732 1 U fxyy - 57 0.254788 0.910607 1 U fxxz 67 -0.232237 -0.830009 1 U fxxz + 57 -0.499577 -1.893486 1 U fxxz 62 0.466824 1.803964 1 U fyyz + 67 0.455359 1.725894 1 U fxxz 72 -0.425506 -1.644295 1 U fyyz + 59 1.394587 -0.310009 1 U fxyz 69 -1.271152 0.282570 1 U fxyz + 134 -0.344572 -1.196193 1 U fxzz 137 -1.106671 0.311820 1 U fyzz + 144 0.314074 1.090318 1 U fxzz 147 1.008719 -0.284221 1 U fyzz Vector 96 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= -3.5D-15, -2.7D-15, -1.9D-16, r^2= 2.0D+00 + MO Center= -3.9D-15, 7.1D-16, -1.7D-17, r^2= 3.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 60 -1.935197 0.034073 1 U fxzz 131 1.913034 -0.044363 1 U fxxz - 70 1.763913 -0.031057 1 U fxzz 141 -1.743712 0.040436 1 U fxxz - 63 -0.034073 -1.189337 1 U fyzz 136 -1.167175 0.044363 1 U fyyz - 73 0.031057 1.084069 1 U fyzz 146 1.063868 -0.040436 1 U fyyz - 58 0.714080 -0.005172 1 U fxyy 56 -0.015461 -0.691917 1 U fxxy + 136 -2.379607 0.021171 1 U fyyz 133 -0.041182 -2.274276 1 U fxyz + 146 2.168987 -0.019297 1 U fyyz 143 0.037537 2.072980 1 U fxyz + 131 1.381008 -0.021171 1 U fxxz 141 -1.258775 0.019297 1 U fxxz + 63 -0.000580 -1.242468 1 U fyzz 73 0.000529 1.132498 1 U fyzz + 126 0.704347 -0.006267 1 U fyyz 58 -0.685770 0.006495 1 U fxyy Vector 97 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= 5.9D-16, -4.1D-16, 3.8D-15, r^2= 1.3D+00 + MO Center= -1.5D-15, 1.3D-16, -2.2D-15, r^2= 7.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 130 -1.714856 -1.308869 1 U fxxy 140 1.563074 1.193021 1 U fxxy - 59 1.687995 0.964903 1 U fxyz 69 -1.538591 -0.879499 1 U fxyz - 57 0.870641 -0.935936 1 U fxxz 137 1.120012 0.554641 1 U fyzz - 132 -0.826418 0.870859 1 U fxyy 67 -0.793581 0.853096 1 U fxxz - 147 -1.020879 -0.505550 1 U fyzz 142 0.753272 -0.793779 1 U fxyy + 137 -1.434332 -1.123613 1 U fyzz 147 1.307379 1.024162 1 U fyzz + 130 1.238627 0.967689 1 U fxxy 59 -1.119404 -0.995480 1 U fxyz + 140 -1.128996 -0.882039 1 U fxxy 69 1.020325 0.907370 1 U fxyz + 133 0.024043 1.112103 1 U fxyz 62 -0.625873 0.874630 1 U fyyz + 143 -0.021915 -1.013671 1 U fxyz 72 0.570477 -0.797217 1 U fyyz Vector 98 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= -1.7D-14, -1.4D-14, 1.0D-15, r^2= 1.9D+00 + MO Center= 2.5D-15, 1.5D-16, -8.8D-16, r^2= 5.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 56 -0.022658 -2.085696 1 U fxxy 66 0.020653 1.901091 1 U fxxy - 58 1.875141 -0.022195 1 U fxyy 68 -1.709173 0.020231 1 U fxyy - 63 0.007470 1.519040 1 U fyzz 73 -0.006809 -1.384590 1 U fyzz - 136 1.308485 -0.007007 1 U fyyz 146 -1.192671 0.006387 1 U fyyz - 46 0.006707 0.617351 1 U fxxy 55 -0.601347 0.009889 1 U fxxx + 133 0.063378 2.197278 1 U fxyz 143 -0.057768 -2.002797 1 U fxyz + 56 0.033736 1.714855 1 U fxxy 63 -0.006143 -1.623728 1 U fyzz + 66 -0.030750 -1.563073 1 U fxxy 73 0.005599 1.480011 1 U fyzz + 59 0.968089 0.830789 1 U fxyz 69 -0.882404 -0.757256 1 U fxyz + 137 0.837109 0.688165 1 U fyzz 131 -1.006368 0.025546 1 U fxxz Vector 99 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= 2.1D-16, -1.6D-15, 7.0D-16, r^2= 9.6D-01 + MO Center= 1.2D-15, -3.6D-17, 1.5D-15, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 0.065723 -3.833640 1 U fxyz 143 -0.059906 3.494325 1 U fxyz - 136 -1.228420 -0.035094 1 U fyyz 123 -0.019454 1.134730 1 U fxyz - 146 1.119692 0.031988 1 U fyyz 58 -1.116918 -0.016045 1 U fxyy - 131 1.028324 0.035094 1 U fxxz 68 1.018059 0.014625 1 U fxyy - 141 -0.937307 -0.031988 1 U fxxz 60 0.888497 -0.002232 1 U fxzz + 59 2.447572 2.046638 1 U fxyz 69 -2.230937 -1.865490 1 U fxyz + 132 1.156705 -1.530669 1 U fxyy 142 -1.054325 1.395190 1 U fxyy + 134 -1.031132 1.349149 1 U fxzz 144 0.939866 -1.229736 1 U fxzz + 62 -0.658116 0.846798 1 U fyyz 72 0.599866 -0.771848 1 U fyyz + 49 -0.724464 -0.605790 1 U fxyz 122 -0.342377 0.453067 1 U fxyy Vector 100 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= 2.8D-16, -2.8D-15, 3.4D-15, r^2= 2.7D+00 + MO Center= -4.7D-16, -7.6D-16, 7.5D-16, r^2= 3.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 0.638843 2.362864 1 U fxyz 69 -0.582299 -2.153727 1 U fxyz - 62 -1.882647 0.431543 1 U fyyz 72 1.716013 -0.393347 1 U fyyz - 57 1.613729 -0.382766 1 U fxxz 67 -1.470898 0.348887 1 U fxxz - 132 1.393351 -0.362299 1 U fxyy 142 -1.270025 0.330232 1 U fxyy - 133 0.047146 0.767582 1 U fxyz 49 -0.189093 -0.699391 1 U fxyz + 133 0.069898 2.169221 1 U fxyz 60 -2.136746 0.035459 1 U fxzz + 143 -0.063712 -1.977223 1 U fxyz 70 1.947623 -0.032321 1 U fxzz + 58 1.805661 -0.029650 1 U fxyy 68 -1.645842 0.027025 1 U fxyy + 131 1.052136 -0.000510 1 U fxxz 141 -0.959011 0.000465 1 U fxxz + 63 -0.035459 -0.926094 1 U fyzz 73 0.032321 0.844126 1 U fyzz Vector 101 Occ=0.000000D+00 E=-5.196836D-01 - MO Center= 1.8D-16, -6.1D-17, -9.0D-16, r^2= 5.3D-01 + MO Center= -2.9D-16, -5.4D-16, 1.4D-15, r^2= 9.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 1.015570 -4.352961 1 U pz 89 -1.301239 3.658377 1 U px - 72 -0.713423 3.057892 1 U fyyz 67 -0.713423 3.057892 1 U fxxz - 74 -0.713423 3.057892 1 U fzzz 142 0.914101 -2.569957 1 U fxyy - 144 0.914101 -2.569957 1 U fxzz 139 0.914101 -2.569957 1 U fxxx - 20 0.357988 -1.534418 1 U pz 92 -0.458686 1.289577 1 U px + 89 -2.792298 4.004537 1 U px 142 1.961549 -2.813129 1 U fxyy + 144 1.961549 -2.813129 1 U fxzz 139 1.961549 -2.813129 1 U fxxx + 17 1.458660 -2.014716 1 U pz 90 1.989822 1.333638 1 U py + 72 -1.024688 1.415309 1 U fyyz 67 -1.024688 1.415309 1 U fxxz + 74 -1.024688 1.415309 1 U fzzz 92 -0.984285 1.411599 1 U px Vector 102 Occ=0.000000D+00 E=-5.196836D-01 - MO Center= -3.3D-14, 2.1D-14, 1.5D-14, r^2= 1.1D+01 + MO Center= -1.7D-14, 9.7D-15, 5.1D-15, r^2= 1.0D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 4.850943 -0.253885 1 U px 68 -3.407717 0.178350 1 U fxyy - 70 -3.407717 0.178350 1 U fxzz 65 -3.407717 0.178350 1 U fxxx - 16 0.253885 2.717940 1 U py 91 2.133004 0.000000 1 U pz - 73 -0.178350 -1.909313 1 U fyzz 66 -0.178350 -1.909313 1 U fxxy - 71 -0.178350 -1.909313 1 U fyyy 18 1.709957 -0.089494 1 U px + 15 -4.705348 0.183515 1 U px 91 -3.465703 0.000000 1 U pz + 68 3.305439 -0.128916 1 U fxyy 70 3.305439 -0.128916 1 U fxzz + 65 3.305439 -0.128916 1 U fxxx 146 2.434606 0.000000 1 U fyyz + 141 2.434606 0.000000 1 U fxxz 148 2.434606 0.000000 1 U fzzz + 18 -1.658634 0.064689 1 U px 16 -0.183515 -1.239645 1 U py Vector 103 Occ=0.000000D+00 E=-5.196836D-01 - MO Center= 3.1D-17, -2.2D-17, -4.0D-17, r^2= 7.5D-03 + MO Center= 1.9D-16, 2.8D-16, -5.3D-16, r^2= 1.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 -4.729118 -0.955412 1 U py 147 3.322136 0.671163 1 U fyzz - 140 3.322136 0.671163 1 U fxxy 145 3.322136 0.671163 1 U fyyy - 89 0.974410 -2.776616 1 U px 144 -0.684509 1.950532 1 U fxzz - 142 -0.684509 1.950532 1 U fxyy 139 -0.684509 1.950532 1 U fxxx - 17 -0.018998 -1.952502 1 U pz 93 -1.667013 -0.336783 1 U py + 90 -4.213494 0.598857 1 U py 17 -0.542289 -4.166013 1 U pz + 147 2.959918 -0.420688 1 U fyzz 140 2.959918 -0.420688 1 U fxxy + 145 2.959918 -0.420688 1 U fyyy 67 0.380950 2.926563 1 U fxxz + 72 0.380950 2.926563 1 U fyyz 74 0.380950 2.926563 1 U fzzz + 93 -1.485256 0.211097 1 U py 20 -0.191157 -1.468519 1 U pz Vector 104 Occ=0.000000D+00 E=-5.196836D-01 - MO Center= -4.0D-16, -5.5D-16, -3.8D-16, r^2= 6.4D-02 + MO Center= 2.5D-15, 2.2D-15, 1.2D-15, r^2= 7.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 4.392182 0.000000 1 U pz 16 -0.123580 -4.040652 1 U py - 146 -3.085444 0.000000 1 U fyyz 141 -3.085444 0.000000 1 U fxxz - 148 -3.085444 0.000000 1 U fzzz 66 0.086813 2.838499 1 U fxxy - 73 0.086813 2.838499 1 U fyzz 71 0.086813 2.838499 1 U fyyy - 94 1.548243 0.000000 1 U pz 19 -0.043562 -1.424329 1 U py + 16 -0.185976 -4.716472 1 U py 91 3.438290 0.000000 1 U pz + 66 0.130645 3.313253 1 U fxxy 73 0.130645 3.313253 1 U fyzz + 71 0.130645 3.313253 1 U fyyy 141 -2.415349 0.000000 1 U fxxz + 146 -2.415349 0.000000 1 U fyyz 148 -2.415349 0.000000 1 U fzzz + 19 -0.065556 -1.662556 1 U py 15 -1.278182 0.185976 1 U px Vector 105 Occ=0.000000D+00 E=-4.298554D-01 - MO Center= -1.4D-16, 1.4D-16, 7.2D-16, r^2= 2.6D-02 + MO Center= -4.1D-14, -1.8D-14, -1.5D-14, r^2= 2.6D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 -20.223592 0.238553 1 U s 79 -11.855751 0.139848 1 U s - 77 6.212626 -0.073283 1 U s 116 6.204463 -0.073186 1 U dyy - 118 6.204463 -0.073186 1 U dzz 113 6.204463 -0.073186 1 U dxx - 112 5.346566 -0.063067 1 U dzz 107 5.346566 -0.063067 1 U dxx - 110 5.346566 -0.063067 1 U dyy 104 2.431960 -0.028687 1 U dyy + 4 -20.072942 2.556443 1 U s 5 -11.767434 1.498673 1 U s + 3 6.166347 -0.785331 1 U s 39 6.158244 -0.784299 1 U dxx + 42 6.158244 -0.784299 1 U dyy 44 6.158244 -0.784299 1 U dzz + 38 5.306738 -0.675854 1 U dzz 36 5.306738 -0.675854 1 U dyy + 33 5.306738 -0.675854 1 U dxx 27 2.413844 -0.307421 1 U dxx Vector 106 Occ=0.000000D+00 E=-4.298554D-01 - MO Center= -3.1D-14, -1.7D-14, 6.1D-16, r^2= 2.6D+01 + MO Center= 1.5D-18, -2.0D-18, -2.6D-17, r^2= 2.2D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -20.035153 2.764638 1 U s 5 -11.745281 1.620724 1 U s - 3 6.154738 -0.849288 1 U s 42 6.146651 -0.848172 1 U dyy - 44 6.146651 -0.848172 1 U dzz 39 6.146651 -0.848172 1 U dxx - 33 5.296748 -0.730895 1 U dxx 38 5.296748 -0.730895 1 U dzz - 36 5.296748 -0.730895 1 U dyy 27 2.409299 -0.332458 1 U dxx + 78 20.235071 0.017075 1 U s 79 11.862480 0.010010 1 U s + 77 -6.216153 -0.005246 1 U s 116 -6.207984 -0.005239 1 U dyy + 113 -6.207984 -0.005239 1 U dxx 118 -6.207984 -0.005239 1 U dzz + 112 -5.349601 -0.004514 1 U dzz 110 -5.349601 -0.004514 1 U dyy + 107 -5.349601 -0.004514 1 U dxx 101 -2.433340 -0.002053 1 U dxx Vector 107 Occ=0.000000D+00 E=-1.685024D-01 - MO Center= -3.2D-18, -3.2D-19, 2.4D-16, r^2= 4.5D-06 + MO Center= 5.4D-13, 5.3D-14, -1.1D-13, r^2= 1.2D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 78.630442 6.718697 1 U s 77 -24.770599 -2.116561 1 U s - 107 -22.102841 -1.888611 1 U dxx 112 -22.102841 -1.888611 1 U dzz - 110 -22.102841 -1.888611 1 U dyy 79 12.593027 1.076030 1 U s - 118 -10.549422 -0.901411 1 U dzz 116 -10.549422 -0.901411 1 U dyy - 113 -10.549422 -0.901411 1 U dxx 101 -4.468642 -0.381830 1 U dxx + 4 -62.097810 48.700636 1 U s 3 19.562398 -15.341946 1 U s + 36 17.455555 -13.689640 1 U dyy 38 17.455555 -13.689640 1 U dzz + 33 17.455555 -13.689640 1 U dxx 5 -9.945250 7.799631 1 U s + 44 8.331328 -6.533902 1 U dzz 42 8.331328 -6.533902 1 U dyy + 39 8.331328 -6.533902 1 U dxx 27 3.529077 -2.767703 1 U dxx Vector 108 Occ=0.000000D+00 E=-1.685024D-01 - MO Center= 5.0D-13, 5.2D-14, 3.4D-14, r^2= 1.1D+01 + MO Center= 2.8D-19, 9.4D-21, -2.5D-17, r^2= 5.1D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -60.717155 50.411450 1 U s 3 19.127456 -15.880896 1 U s - 33 17.067457 -14.170546 1 U dxx 36 17.067457 -14.170546 1 U dyy - 38 17.067457 -14.170546 1 U dzz 5 -9.724132 8.073625 1 U s - 44 8.146093 -6.763432 1 U dzz 42 8.146093 -6.763432 1 U dyy - 39 8.146093 -6.763432 1 U dxx 27 3.450613 -2.864930 1 U dxx + 78 78.880429 -2.401652 1 U s 77 -24.849352 0.756582 1 U s + 110 -22.173112 0.675099 1 U dyy 112 -22.173112 0.675099 1 U dzz + 107 -22.173112 0.675099 1 U dxx 79 12.633063 -0.384636 1 U s + 118 -10.582962 0.322217 1 U dzz 116 -10.582962 0.322217 1 U dyy + 113 -10.582962 0.322217 1 U dxx 101 -4.482849 0.136488 1 U dxx Vector 109 Occ=0.000000D+00 E=-1.598998D-01 - MO Center= -4.6D-13, -1.4D-16, 2.6D-15, r^2= 3.3D+00 + MO Center= 8.0D-16, 1.1D-16, 1.0D-13, r^2= 3.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 -18.128122 0.000000 1 U px 91 18.128122 0.000000 1 U pz - 16 0.000000 18.128122 1 U py 68 8.204249 0.000000 1 U fxyy - 70 8.204249 0.000000 1 U fxzz 65 8.204249 0.000000 1 U fxxx - 146 -8.204249 0.000000 1 U fyyz 141 -8.204249 0.000000 1 U fxxz - 148 -8.204249 0.000000 1 U fzzz 66 0.000000 -8.204249 1 U fxxy + 89 -17.999011 -2.159628 1 U px 90 2.159628 -17.999011 1 U py + 17 -17.999011 -2.159628 1 U pz 142 8.145818 0.977383 1 U fxyy + 144 8.145818 0.977383 1 U fxzz 139 8.145818 0.977383 1 U fxxx + 147 -0.977383 8.145818 1 U fyzz 140 -0.977383 8.145818 1 U fxxy + 145 -0.977383 8.145818 1 U fyyy 72 8.145818 0.977383 1 U fyyz Vector 110 Occ=0.000000D+00 E=-1.598998D-01 - MO Center= -2.6D-16, 5.4D-17, -4.2D-14, r^2= 3.0D+00 + MO Center= -4.8D-13, -1.5D-16, 2.9D-15, r^2= 3.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 17.276081 5.492344 1 U px 17 17.276081 5.492344 1 U pz - 90 -5.492344 17.276081 1 U py 142 -7.818641 -2.485672 1 U fxyy - 144 -7.818641 -2.485672 1 U fxzz 139 -7.818641 -2.485672 1 U fxxx - 72 -7.818641 -2.485672 1 U fyyz 67 -7.818641 -2.485672 1 U fxxz - 74 -7.818641 -2.485672 1 U fzzz 147 2.485672 -7.818641 1 U fyzz + 15 18.128111 0.000000 1 U px 16 0.000000 -18.128111 1 U py + 91 -18.128111 0.000000 1 U pz 68 -8.204244 0.000000 1 U fxyy + 70 -8.204244 0.000000 1 U fxzz 65 -8.204244 0.000000 1 U fxxx + 73 0.000000 8.204244 1 U fyzz 66 0.000000 8.204244 1 U fxxy + 71 0.000000 8.204244 1 U fyyy 146 8.204244 0.000000 1 U fyyz Vector 111 Occ=0.000000D+00 E=-3.277701D-02 - MO Center= -7.2D-16, 8.8D-16, 1.5D-16, r^2= 4.9D+00 + MO Center= -2.5D-17, -1.3D-17, -6.4D-17, r^2= 1.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 28.926335 -0.294757 1 U px 91 24.936601 0.000000 1 U pz - 68 -12.574478 0.128133 1 U fxyy 70 -12.574478 0.128133 1 U fxzz - 65 -12.574478 0.128133 1 U fxxx 146 -10.840113 0.000000 1 U fyyz - 148 -10.840113 0.000000 1 U fzzz 141 -10.840113 0.000000 1 U fxxz - 55 -6.040966 0.061557 1 U fxxx 60 -6.040966 0.061557 1 U fxzz + 89 22.532120 16.633882 1 U px 90 15.720534 -20.973224 1 U py + 142 -9.794868 -7.230863 1 U fxyy 144 -9.794868 -7.230863 1 U fxzz + 139 -9.794868 -7.230863 1 U fxxx 147 -6.833825 9.117205 1 U fyzz + 140 -6.833825 9.117205 1 U fxxy 145 -6.833825 9.117205 1 U fyyy + 129 -4.705600 -3.473814 1 U fxxx 134 -4.705600 -3.473814 1 U fxzz Vector 112 Occ=0.000000D+00 E=-3.277701D-02 - MO Center= 1.1D-17, 5.4D-17, -2.2D-16, r^2= 1.2D+00 + MO Center= -2.0D-14, -4.9D-16, -8.4D-17, r^2= 5.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 -17.284188 -23.735118 1 U px 17 14.444652 19.423016 1 U pz - 142 7.513556 10.317820 1 U fxyy 144 7.513556 10.317820 1 U fxzz - 139 7.513556 10.317820 1 U fxxx 72 -6.279190 -8.443319 1 U fyyz - 74 -6.279190 -8.443319 1 U fzzz 67 -6.279190 -8.443319 1 U fxxz - 129 3.609624 4.956834 1 U fxxx 134 3.609624 4.956834 1 U fxzz + 15 30.093303 -0.661231 1 U px 16 0.661231 22.641818 1 U py + 68 -13.081767 0.287442 1 U fxyy 70 -13.081767 0.287442 1 U fxzz + 65 -13.081767 0.287442 1 U fxxx 73 -0.287442 -9.842555 1 U fyzz + 66 -0.287442 -9.842555 1 U fxxy 71 -0.287442 -9.842555 1 U fyyy + 91 7.451485 0.000000 1 U pz 55 -6.284675 0.138091 1 U fxxx Vector 113 Occ=0.000000D+00 E=-3.277701D-02 - MO Center= 3.0D-15, 6.3D-16, 8.8D-17, r^2= 8.5D-01 + MO Center= -4.0D-17, 4.1D-17, 7.8D-16, r^2= 2.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.386702 31.095831 1 U py 91 -19.007154 0.000000 1 U pz - 73 -0.168102 -13.517572 1 U fyzz 66 -0.168102 -13.517572 1 U fxxy - 71 -0.168102 -13.517572 1 U fyyy 15 12.088676 -0.386702 1 U px - 146 8.262541 0.000000 1 U fyyz 141 8.262541 0.000000 1 U fxxz - 148 8.262541 0.000000 1 U fzzz 61 -0.080759 -6.494043 1 U fyyy + 17 20.700802 23.480166 1 U pz 90 13.019805 -11.250756 1 U py + 89 -9.450046 -10.460361 1 U px 72 -8.998782 -10.206990 1 U fyyz + 67 -8.998782 -10.206990 1 U fxxz 74 -8.998782 -10.206990 1 U fzzz + 147 -5.659799 4.890781 1 U fyzz 140 -5.659799 4.890781 1 U fxxy + 145 -5.659799 4.890781 1 U fyyy 64 -4.323149 -4.903590 1 U fzzz Vector 114 Occ=0.000000D+00 E=-3.277701D-02 - MO Center= 1.1D-17, -2.0D-17, -1.4D-16, r^2= 6.1D-02 + MO Center= 4.9D-16, -9.3D-18, 1.1D-18, r^2= 4.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 30.570773 -4.677217 1 U py 17 3.241971 19.664533 1 U pz - 147 -13.289326 2.033218 1 U fyzz 140 -13.289326 2.033218 1 U fxxy - 145 -13.289326 2.033218 1 U fyyy 89 1.435246 10.906240 1 U px - 72 -1.409307 -8.548308 1 U fyyz 67 -1.409307 -8.548308 1 U fxxz - 74 -1.409307 -8.548308 1 U fzzz 135 -6.384390 0.976788 1 U fyyy + 91 30.456216 0.000000 1 U pz 16 -0.161779 -21.679272 1 U py + 146 -13.239527 0.000000 1 U fyyz 141 -13.239527 0.000000 1 U fxxz + 148 -13.239527 0.000000 1 U fzzz 73 0.070326 9.424129 1 U fyzz + 66 0.070326 9.424129 1 U fxxy 71 0.070326 9.424129 1 U fyyy + 15 8.776943 0.161779 1 U px 138 -6.360466 0.000000 1 U fzzz Vector 115 Occ=0.000000D+00 E= 8.417037D-01 - MO Center= 1.9D-13, 1.2D-15, -9.3D-16, r^2= 1.6D+00 + MO Center= 1.4D-16, 3.2D-16, -2.4D-16, r^2= 9.2D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 -28.433359 0.000000 1 U px 91 28.433359 0.000000 1 U pz - 16 0.000000 28.433359 1 U py 68 11.434743 0.000000 1 U fxyy - 70 11.434743 0.000000 1 U fxzz 65 11.434743 0.000000 1 U fxxx - 146 -11.434743 0.000000 1 U fyyz 141 -11.434743 0.000000 1 U fxxz - 148 -11.434743 0.000000 1 U fzzz 73 0.000000 -11.434743 1 U fyzz + 89 -2.182646 28.349405 1 U px 90 -28.349405 -2.182646 1 U py + 17 -2.182646 28.349405 1 U pz 142 0.877772 -11.400981 1 U fxyy + 144 0.877772 -11.400981 1 U fxzz 139 0.877772 -11.400981 1 U fxxx + 147 11.400981 0.877772 1 U fyzz 140 11.400981 0.877772 1 U fxxy + 145 11.400981 0.877772 1 U fyyy 72 0.877772 -11.400981 1 U fyyz --------------------------------------------- @@ -4486,7 +3155,7 @@ task sodft energy alpha 21 22 23 24 25 26 27 28 29 30 - beta 2 9 11 2 2 2 2 9 11 2 + beta 2 2 2 2 2 2 2 2 10 2 overlap 0.047 0.000 0.000 0.047 0.000 0.047 0.038 0.000 0.000 0.038 @@ -4496,7 +3165,7 @@ task sodft energy alpha 41 42 43 44 45 46 47 48 49 50 - beta 2 2 2 2 9 10 11 9 10 9 + beta 2 2 2 2 9 10 11 9 2 9 overlap 0.000 0.004 0.000 0.004 0.039 0.039 0.039 0.039 0.000 0.039 @@ -4520,7 +3189,7 @@ task sodft energy = 0.0884 (Exact = 0.0000) - Task times cpu: 24.2s wall: 24.3s + Task times cpu: 6.1s wall: 6.1s NWChem Input Module @@ -4617,23 +3286,23 @@ task sodft energy Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 U 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - Time prior to 1st pass: 47.2 + Time prior to 1st pass: 7.3 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 13.09 13092052 - Stack Space remaining (MW): 13.06 13061188 + Heap Space remaining (MW): 16.37 16368852 + Stack Space remaining (MW): 16.34 16337988 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -43.4343286855 -4.34D+01 7.36D-02 7.34D+00 48.4 + d= 0,ls=0.0,diis 1 -43.4343286855 -4.34D+01 7.36D-02 7.34D+00 8.1 7.36D-02 7.34D+00 - d= 0,ls=0.0,diis 2 -44.3396674401 -9.05D-01 7.32D-03 4.77D-02 52.9 + d= 0,ls=0.0,diis 2 -44.3396674401 -9.05D-01 7.32D-03 4.77D-02 12.4 7.32D-03 4.77D-02 - d= 0,ls=0.0,diis 3 -44.3467002447 -7.03D-03 8.63D-04 3.40D-04 57.5 + d= 0,ls=0.0,diis 3 -44.3467002447 -7.03D-03 8.63D-04 3.40D-04 16.6 8.63D-04 3.40D-04 - d= 0,ls=0.0,diis 4 -44.3467672083 -6.70D-05 2.42D-05 8.54D-07 62.1 + d= 0,ls=0.0,diis 4 -44.3467672083 -6.70D-05 2.42D-05 8.54D-07 20.2 2.42D-05 8.54D-07 - d= 0,ls=0.0,diis 5 -44.3467674111 -2.03D-07 6.52D-07 8.06D-10 66.7 + d= 0,ls=0.0,diis 5 -44.3467674111 -2.03D-07 6.52D-07 8.06D-10 23.7 6.52D-07 8.06D-10 @@ -4645,7 +3314,7 @@ task sodft energy Numeric. integr. density = 0.000000000000 - Total iterative time = 24.0s + Total iterative time = 20.2s @@ -4653,1140 +3322,1139 @@ task sodft energy ------------------------------------ Vector 2 Occ=1.000000D+00 E=-4.698670D+00 - MO Center= 4.2D-18, -3.3D-18, -2.3D-17, r^2= 1.7D-04 + MO Center= 3.1D-18, 3.8D-18, 3.7D-19, r^2= 1.9D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 76 1.201823 0.002364 1 U s 75 0.881243 0.001733 1 U s - 77 0.508096 0.000999 1 U s + 76 -1.201721 -0.015050 1 U s 75 -0.881168 -0.011036 1 U s + 77 -0.508053 -0.006363 1 U s Vector 3 Occ=1.000000D+00 E=-3.884032D+00 - MO Center= 1.2D-16, -4.5D-17, 3.9D-17, r^2= 2.3D-01 + MO Center= 2.2D-16, 3.2D-17, 8.5D-18, r^2= 1.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 0.681277 1 U py 15 -0.681277 0.000000 1 U px - 91 0.681277 0.000000 1 U pz 9 0.613704 0.000000 1 U px - 10 0.000000 -0.613704 1 U py 85 -0.613704 0.000000 1 U pz - 71 0.000000 -0.269815 1 U fyyy 73 0.000000 -0.269815 1 U fyzz - 66 0.000000 -0.269815 1 U fxxy 70 0.269815 0.000000 1 U fxzz + 90 0.278759 -0.621622 1 U py 17 -0.621622 -0.278759 1 U pz + 89 -0.621622 -0.278759 1 U px 84 -0.251111 0.559966 1 U py + 11 0.559966 0.251111 1 U pz 83 0.559966 0.251111 1 U px + 147 -0.110401 0.246189 1 U fyzz 145 -0.110401 0.246189 1 U fyyy + 140 -0.110401 0.246189 1 U fxxy 67 0.246189 0.110401 1 U fxxz Vector 4 Occ=1.000000D+00 E=-3.884032D+00 - MO Center= -3.3D-17, 2.0D-17, 8.4D-17, r^2= 2.1D-01 + MO Center= 1.7D-16, -1.2D-16, 6.4D-17, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 0.649819 -0.204631 1 U pz 90 0.204631 0.649819 1 U py - 89 0.649819 -0.204631 1 U px 11 -0.585366 0.184334 1 U pz - 83 -0.585366 0.184334 1 U px 84 -0.184334 -0.585366 1 U py - 67 -0.257356 0.081043 1 U fxxz 74 -0.257356 0.081043 1 U fzzz - 72 -0.257356 0.081043 1 U fyyz 147 -0.081043 -0.257356 1 U fyzz + 16 0.000000 0.681264 1 U py 91 0.681264 0.000000 1 U pz + 15 -0.681264 0.000000 1 U px 85 -0.613692 0.000000 1 U pz + 10 0.000000 -0.613692 1 U py 9 0.613692 0.000000 1 U px + 73 0.000000 -0.269810 1 U fyzz 71 0.000000 -0.269810 1 U fyyy + 66 0.000000 -0.269810 1 U fxxy 141 -0.269810 0.000000 1 U fxxz Vector 5 Occ=1.000000D+00 E=-3.186566D+00 - MO Center= -4.2D-18, 5.5D-18, -1.6D-16, r^2= 1.9D-02 + MO Center= -1.8D-16, 7.5D-17, -1.2D-16, r^2= 1.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 84 0.166131 -0.519941 1 U py 83 0.422832 0.139451 1 U px - 87 0.120453 -0.376982 1 U py 86 0.306574 0.101109 1 U px - 90 0.090909 -0.284517 1 U py 89 0.231378 0.076309 1 U px - 81 0.066966 -0.209584 1 U py 80 0.170440 0.056212 1 U px + 84 0.059489 -0.562764 1 U py 87 0.043133 -0.408031 1 U py + 83 0.294452 0.140383 1 U px 90 0.032553 -0.307950 1 U py + 11 0.268313 -0.080893 1 U pz 86 0.213491 0.101784 1 U px + 81 0.023980 -0.226846 1 U py 14 0.194540 -0.058652 1 U pz + 89 0.161127 0.076819 1 U px 17 0.146823 -0.044266 1 U pz Vector 6 Occ=1.000000D+00 E=-3.186566D+00 - MO Center= -1.9D-16, -1.8D-16, 8.9D-17, r^2= 3.7D-01 + MO Center= -2.1D-16, -8.4D-16, 1.9D-16, r^2= 3.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 85 0.531168 0.000000 1 U pz 9 0.431623 0.128218 1 U px - 88 0.385122 0.000000 1 U pz 12 0.312947 0.092964 1 U px - 91 0.290660 0.000000 1 U pz 15 0.236188 0.070162 1 U px - 82 0.214109 0.000000 1 U pz 6 0.173983 0.051684 1 U px - 10 -0.128218 -0.099546 1 U py + 10 0.440964 0.261855 1 U py 9 0.136107 -0.440964 1 U px + 13 0.319720 0.189857 1 U py 12 0.098684 -0.319720 1 U px + 16 0.241300 0.143290 1 U py 15 0.074479 -0.241300 1 U px + 7 0.177749 0.105551 1 U py 6 0.054864 -0.177749 1 U px Vector 7 Occ=1.000000D+00 E=-3.186566D+00 - MO Center= 3.6D-16, -4.8D-16, 2.3D-16, r^2= 2.5D-01 + MO Center= 6.2D-16, 1.0D-16, -5.3D-16, r^2= 3.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 10 0.282123 -0.481109 1 U py 13 0.204553 -0.348827 1 U py - 9 -0.240317 -0.282123 1 U px 16 0.154381 -0.263267 1 U py - 12 -0.174241 -0.204553 1 U px 85 0.240792 0.000000 1 U pz - 7 0.113722 -0.193931 1 U py 15 -0.131504 -0.154381 1 U px - 88 0.174586 0.000000 1 U pz + 11 -0.448150 -0.238173 1 U pz 83 0.342545 0.323163 1 U px + 14 -0.324930 -0.172686 1 U pz 86 0.248361 0.234308 1 U px + 17 -0.245232 -0.130330 1 U pz 89 0.187444 0.176838 1 U px + 8 -0.180645 -0.096005 1 U pz 80 0.138077 0.130264 1 U px Vector 8 Occ=1.000000D+00 E=-3.186566D+00 - MO Center= -1.7D-16, -3.7D-16, 5.6D-16, r^2= 5.7D-01 + MO Center= -2.6D-16, -2.8D-16, -8.7D-19, r^2= 2.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 11 0.558379 -0.136693 1 U pz 14 0.404852 -0.099109 1 U pz - 83 -0.365970 0.084602 1 U px 17 0.305550 -0.074800 1 U pz - 86 -0.265346 0.061341 1 U px 8 0.225078 -0.055100 1 U pz - 89 -0.200262 0.046295 1 U px 84 -0.052091 -0.192409 1 U py - 80 -0.147519 0.034102 1 U px + 85 -0.570049 0.000000 1 U pz 88 -0.413313 0.000000 1 U pz + 9 -0.329839 0.099103 1 U px 91 -0.311936 0.000000 1 U pz + 10 -0.099103 0.240210 1 U py 12 -0.239149 0.071855 1 U px + 82 -0.229782 0.000000 1 U pz 15 -0.180491 0.054230 1 U px + 13 -0.071855 0.174164 1 U py Vector 9 Occ=0.000000D+00 E=-2.348152D+00 - MO Center= -4.5D-16, 7.6D-17, 3.2D-16, r^2= 1.1D-01 + MO Center= -6.2D-17, -3.0D-17, -1.1D-16, r^2= 9.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 -1.456838 -0.476867 1 U fxyz 120 -0.818470 0.615840 1 U fxxy - 122 -0.696511 -0.575093 1 U fxyy 49 -0.878894 0.177076 1 U fxyz - 127 0.664341 0.272932 1 U fyzz 48 0.465427 -0.518557 1 U fxyy - 46 0.518557 0.465153 1 U fxxy 52 -0.488518 0.369589 1 U fyyz - 50 -0.071980 0.476200 1 U fxzz 53 -0.476200 -0.070883 1 U fyzz + 49 1.118025 1.826877 1 U fxyz 120 0.198411 0.962641 1 U fxxy + 122 -0.963744 0.161353 1 U fxyy 123 0.406553 0.620094 1 U fxyz + 127 -0.501874 -0.505543 1 U fyzz 52 0.354280 -0.565971 1 U fyyz + 124 0.509956 -0.353643 1 U fxzz 47 -0.357590 0.454797 1 U fxxz + 121 0.516149 -0.088627 1 U fxxz 126 -0.486343 0.088627 1 U fyyz Vector 10 Occ=0.000000D+00 E=-2.348152D+00 - MO Center= -3.9D-16, -7.4D-17, -2.0D-18, r^2= 1.0D-01 + MO Center= -1.4D-16, 6.4D-18, 1.6D-16, r^2= 1.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 0.212906 1.116853 1 U fxyz 122 0.311541 -0.974826 1 U fxyy - 120 -0.861861 -0.267388 1 U fxxy 49 -0.511501 -0.650559 1 U fxyz - 46 0.687245 -0.434252 1 U fxxy 48 -0.430503 -0.687245 1 U fxyy - 126 -0.334984 0.612550 1 U fyyz 121 0.323737 -0.612550 1 U fxxz - 52 -0.098757 -0.533121 1 U fyyz 53 0.287601 0.362613 1 U fyzz + 53 -0.074011 -1.420890 1 U fyzz 126 1.089165 -0.048698 1 U fyyz + 50 1.073539 0.074011 1 U fxzz 121 0.781657 0.048698 1 U fxxz + 123 -0.272659 -0.560872 1 U fxyz 128 -0.623607 0.000000 1 U fzzz + 46 0.149949 0.545246 1 U fxxy 45 -0.331726 0.025313 1 U fxxx + 51 -0.025313 0.291881 1 U fyyy 52 0.181465 -0.124309 1 U fyyz Vector 11 Occ=0.000000D+00 E=-2.348152D+00 - MO Center= -2.4D-16, -5.6D-17, 2.1D-16, r^2= 1.5D-01 + MO Center= -5.7D-17, -1.4D-16, 7.3D-17, r^2= 1.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 53 -0.032330 1.329954 1 U fyzz 50 -1.203746 0.032330 1 U fxzz - 126 -1.011250 -0.078453 1 U fyyz 121 -0.889025 0.078453 1 U fxxz - 128 0.633425 0.000000 1 U fzzz 49 -0.248748 -0.423912 1 U fxyz - 46 -0.106041 -0.385791 1 U fxxy 45 0.318704 -0.046124 1 U fxxx - 51 0.046124 -0.314721 1 U fyyy 48 0.247634 0.106041 1 U fxyy + 122 -0.734619 0.741066 1 U fxyy 52 -0.464725 0.692318 1 U fyyz + 48 -0.716351 0.222457 1 U fxyy 126 0.646476 -0.339749 1 U fyyz + 120 0.522862 0.494733 1 U fxxy 46 -0.222457 -0.670171 1 U fxxy + 127 0.552177 0.404775 1 U fyzz 124 0.554769 -0.320642 1 U fxzz + 121 -0.507938 0.339749 1 U fxxz 49 0.151185 0.584777 1 U fxyz Vector 12 Occ=0.000000D+00 E=-2.348152D+00 - MO Center= -5.6D-16, 3.2D-16, 4.3D-16, r^2= 1.1D-01 + MO Center= -1.9D-16, -2.1D-16, 2.3D-16, r^2= 1.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 0.981364 1.065825 1 U fxyz 47 -0.229337 0.946110 1 U fxxz - 123 0.565706 0.688277 1 U fxyz 52 0.324447 -0.733616 1 U fyyz - 48 0.128061 0.716332 1 U fxyy 124 0.260515 -0.673881 1 U fxzz - 46 -0.716332 0.059931 1 U fxxy 120 -0.426132 0.480862 1 U fxxy - 126 -0.562636 -0.188405 1 U fyyz 122 -0.449159 -0.355301 1 U fxyy + 46 -0.997226 0.206667 1 U fxxy 48 0.202109 0.997226 1 U fxyy + 123 0.621574 -0.625515 1 U fxyz 52 -0.658037 -0.549362 1 U fyyz + 47 0.282524 0.697126 1 U fxxz 49 0.249806 -0.696716 1 U fxyz + 120 -0.697325 0.038435 1 U fxxy 122 -0.163606 -0.648070 1 U fxyy + 127 -0.200749 0.577797 1 U fyzz 126 0.218283 -0.357119 1 U fyyz Vector 13 Occ=0.000000D+00 E=-2.348152D+00 - MO Center= 6.5D-17, -9.1D-17, 4.4D-16, r^2= 1.2D-01 + MO Center= 4.0D-16, 7.1D-17, 2.8D-16, r^2= 1.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 0.259027 1.207806 1 U fxyz 123 -0.552252 -1.097459 1 U fxyz - 127 -0.877310 -0.764354 1 U fyzz 52 0.679080 -0.766082 1 U fyyz - 48 0.404627 -0.552204 1 U fxyy 46 0.552204 0.286974 1 U fxxy - 50 -0.606845 0.078907 1 U fxzz 124 0.046751 0.605752 1 U fxzz - 121 -0.556598 -0.078859 1 U fxxz 120 0.098696 0.481974 1 U fxxy + 123 -0.944758 -1.873502 1 U fxyz 50 -1.000950 0.287321 1 U fxzz + 121 -0.907599 0.245923 1 U fxxz 49 0.538077 0.738019 1 U fxyz + 48 0.716982 -0.411514 1 U fxyy 46 0.411514 0.528975 1 U fxxy + 47 -0.518634 0.332532 1 U fxxz 52 0.486164 -0.280620 1 U fyyz + 124 0.370211 -0.264854 1 U fxzz 126 0.343577 -0.245923 1 U fyyz Vector 14 Occ=0.000000D+00 E=-2.348152D+00 - MO Center= 5.0D-16, -5.1D-16, 1.4D-19, r^2= 1.4D-01 + MO Center= 3.4D-17, 4.2D-17, -9.5D-17, r^2= 1.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 124 0.644323 -1.009025 1 U fxzz 47 -0.686724 0.823151 1 U fxxz - 49 0.758536 0.683205 1 U fxyz 121 -0.446900 -0.621100 1 U fxxz - 126 0.200163 0.621100 1 U fyyz 123 0.353065 -0.538226 1 U fxyz - 46 0.587088 -0.063486 1 U fxxy 48 0.018760 -0.587088 1 U fxyy - 50 -0.401549 -0.319053 1 U fxzz 127 0.499712 0.021368 1 U fyzz + 124 0.932710 -0.718558 1 U fxzz 47 -0.886831 0.633287 1 U fxxz + 127 0.687464 0.752338 1 U fyzz 120 -0.431649 -0.614702 1 U fxxy + 52 -0.376955 0.421229 1 U fyyz 54 0.421262 -0.351505 1 U fzzz + 121 0.419269 -0.261693 1 U fxxz 126 -0.412737 0.261693 1 U fyyz + 119 -0.375383 0.266234 1 U fxxx 46 0.309800 0.270930 1 U fxxy Vector 15 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= -7.1D-16, -8.3D-16, -3.4D-16, r^2= 1.5D-01 + MO Center= 3.6D-16, -7.2D-16, -2.4D-16, r^2= 1.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 -0.702235 -1.535276 1 U fxyz 49 -1.074599 -0.730158 1 U fxyz - 120 0.822283 0.231209 1 U fxxy 121 0.394909 -0.746832 1 U fxxz - 126 -0.394792 0.746832 1 U fyyz 46 -0.664923 -0.425609 1 U fxxy - 127 -0.303629 -0.478719 1 U fyzz 53 -0.395714 0.372846 1 U fyzz - 50 0.372729 0.395714 1 U fxzz 48 -0.342029 -0.313805 1 U fxyy + 49 -1.002210 0.095562 1 U fxyz 52 -0.131778 -0.925686 1 U fyyz + 124 0.242380 -0.852109 1 U fxzz 121 -0.241351 -0.827885 1 U fxxz + 126 0.232942 0.827885 1 U fyyz 123 -0.651814 -0.543911 1 U fxyz + 50 0.513307 0.501978 1 U fxzz 53 -0.501978 0.504898 1 U fyzz + 122 -0.344590 0.455485 1 U fxyy 47 0.290161 -0.351004 1 U fxxz Vector 16 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= -1.1D-16, -1.6D-16, -1.2D-16, r^2= 1.5D-01 + MO Center= 2.5D-16, -3.0D-16, -1.5D-17, r^2= 6.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 122 -0.809100 -0.765656 1 U fxyy 123 -0.922015 0.228965 1 U fxyz - 120 0.702551 -0.599979 1 U fxxy 53 0.573536 -0.621962 1 U fyzz - 50 -0.621325 -0.573536 1 U fxzz 124 0.706955 0.273680 1 U fxzz - 48 0.288434 0.493340 1 U fxyy 47 0.497834 0.210574 1 U fxxz - 126 -0.507480 -0.112529 1 U fyyz 121 0.506842 0.112529 1 U fxxz + 47 0.034833 -1.070085 1 U fxxz 124 -0.117852 -0.756166 1 U fxzz + 127 0.757705 -0.007576 1 U fyzz 122 0.120777 -0.693677 1 U fxyy + 49 0.627838 0.305369 1 U fxyz 121 0.388764 0.523679 1 U fxxz + 126 -0.377693 -0.523679 1 U fyyz 50 -0.282600 -0.424111 1 U fxzz + 54 0.041809 0.504624 1 U fzzz 53 0.424111 -0.271529 1 U fyzz Vector 17 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= -2.9D-15, 1.4D-15, 2.7D-16, r^2= 2.8D-01 + MO Center= 2.4D-16, -7.0D-16, -8.0D-17, r^2= 2.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 48 -1.531753 -0.060192 1 U fxyy 46 0.293787 1.316809 1 U fxxy - 123 0.707956 -0.429888 1 U fxyz 126 -0.799204 -0.141355 1 U fyyz - 53 -0.212623 -0.584260 1 U fyzz 45 0.500278 -0.050811 1 U fxxx - 49 -0.314171 -0.061168 1 U fxyz 52 0.312624 -0.056351 1 U fyyz - 127 -0.100735 0.282040 1 U fyzz 122 -0.250936 0.101102 1 U fxyy + 46 0.115523 -1.589119 1 U fxxy 48 1.364357 0.023844 1 U fxyy + 53 -0.074536 0.874137 1 U fyzz 126 0.649375 -0.017143 1 U fyyz + 123 0.183359 -0.449524 1 U fxyz 45 -0.445308 -0.032793 1 U fxxx + 49 0.015347 -0.419163 1 U fxyz 128 -0.300857 0.000000 1 U fzzz + 120 0.014224 0.258475 1 U fxxy 121 0.253196 0.017143 1 U fxxz Vector 18 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= 4.5D-16, 2.0D-16, 3.9D-17, r^2= 2.1D-01 + MO Center= -1.1D-16, -1.8D-17, 2.4D-16, r^2= 1.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 50 -1.258473 0.031437 1 U fxzz 121 1.049835 -0.078891 1 U fxxz - 126 0.754804 0.078891 1 U fyyz 49 -0.676742 -0.199552 1 U fxyz - 128 -0.601546 0.000000 1 U fzzz 127 -0.474966 0.286004 1 U fyzz - 53 -0.031437 0.546166 1 U fyzz 120 0.201322 0.464080 1 U fxxy - 124 -0.147503 -0.425865 1 U fxzz 123 -0.094907 0.417277 1 U fxyz + 120 1.350206 0.448072 1 U fxxy 49 -0.993304 0.602775 1 U fxyz + 122 0.749459 -0.853554 1 U fxyy 52 -0.906383 0.173534 1 U fyyz + 127 -0.670186 -0.604995 1 U fyzz 47 0.345270 0.487854 1 U fxxz + 119 -0.264447 0.287451 1 U fxxx 54 0.187037 -0.220463 1 U fzzz + 126 -0.139490 0.250014 1 U fyyz 121 0.046315 -0.250014 1 U fxxz Vector 19 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= 6.1D-16, 1.0D-15, -1.1D-15, r^2= 9.9D-02 + MO Center= 1.3D-17, 1.5D-16, 1.2D-15, r^2= 2.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 0.897977 0.348349 1 U fxyz 53 -0.053928 0.925945 1 U fyzz - 123 0.471655 -0.780720 1 U fxyz 127 0.800246 -0.383158 1 U fyzz - 120 -0.263706 -0.774556 1 U fxxy 124 0.256782 0.645554 1 U fxzz - 52 -0.557333 -0.351258 1 U fyyz 122 -0.600381 -0.185282 1 U fxyy - 121 0.589906 0.181899 1 U fxxz 126 0.535585 -0.181899 1 U fyyz + 50 1.325769 -0.109916 1 U fxzz 126 -0.989978 0.048220 1 U fyyz + 121 -0.945450 -0.048220 1 U fxxz 123 -0.316270 -0.760637 1 U fxyz + 128 0.645143 0.000000 1 U fzzz 53 0.109916 -0.609660 1 U fyzz + 49 0.328911 -0.372194 1 U fxyz 45 -0.457223 -0.016793 1 U fxxx + 46 0.002160 -0.426218 1 U fxxy 51 -0.037359 0.345292 1 U fyyy Vector 20 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= -9.3D-16, 8.2D-17, 4.7D-16, r^2= 1.5D-01 + MO Center= -9.9D-17, -2.2D-16, 1.7D-17, r^2= 1.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 52 -0.955042 -0.754094 1 U fyyz 123 -0.535797 0.882452 1 U fxyz - 122 0.942324 -0.106604 1 U fxyy 127 0.651234 -0.638093 1 U fyzz - 47 0.713620 0.144511 1 U fxxz 49 -0.205719 0.633899 1 U fxyz - 120 0.209464 0.625374 1 U fxxy 46 -0.171865 0.574865 1 U fxxy - 53 0.122809 -0.574236 1 U fyzz 119 -0.446331 0.021651 1 U fxxx + 123 -1.314493 -1.779160 1 U fxyz 49 0.892924 -0.511154 1 U fxyz + 48 -0.900356 0.477891 1 U fxyy 53 0.405214 0.825965 1 U fyzz + 121 0.659101 -0.252032 1 U fxxz 52 0.053152 0.603961 1 U fyyz + 50 0.230479 -0.405214 1 U fxzz 120 -0.156735 0.399577 1 U fxxy + 47 -0.104623 -0.316290 1 U fxxz 122 0.144000 -0.289727 1 U fxyy Vector 21 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= 3.2D-17, 2.4D-16, 9.8D-17, r^2= 1.9D-01 + MO Center= -5.4D-17, 2.1D-16, -2.0D-16, r^2= 1.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 -0.629426 0.928501 1 U fxyz 124 -1.023248 0.245295 1 U fxzz - 52 -0.836849 0.095704 1 U fyyz 47 -0.558997 0.560008 1 U fxxz - 121 0.653195 0.127302 1 U fxxz 126 -0.632539 -0.127302 1 U fyyz - 50 -0.551324 -0.231500 1 U fxzz 53 0.231500 -0.530667 1 U fyzz - 127 -0.410417 -0.372598 1 U fyzz 54 0.465282 -0.218571 1 U fzzz + 49 -1.060412 0.997502 1 U fxyz 123 -0.664700 -0.910443 1 U fxyz + 47 0.559177 0.822783 1 U fxxz 120 -0.044427 -0.781004 1 U fxxy + 52 -0.417298 -0.558575 1 U fyyz 121 0.572858 0.306531 1 U fxxz + 50 -0.117636 -0.638882 1 U fxzz 53 0.638882 -0.100899 1 U fyzz + 122 -0.282253 0.574633 1 U fxyy 126 -0.556121 -0.306531 1 U fyyz Vector 22 Occ=0.000000D+00 E=-2.073249D+00 - MO Center= -2.0D-16, 8.4D-18, -7.9D-17, r^2= 9.3D-02 + MO Center= 4.2D-17, -6.7D-16, -6.8D-17, r^2= 1.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 -0.025992 -1.759917 1 U fxyz 123 -0.135877 1.258598 1 U fxyz - 47 -0.903899 0.785828 1 U fxxz 124 -0.023940 0.772832 1 U fxzz - 127 0.188984 -0.719958 1 U fyzz 122 -0.542818 -0.125581 1 U fxyy - 121 -0.490571 -0.226890 1 U fxxz 126 0.487751 0.226890 1 U fyyz - 46 0.151587 0.505566 1 U fxxy 120 0.138577 0.337141 1 U fxxy + 49 0.978413 -0.893387 1 U fxyz 124 1.036326 0.793487 1 U fxzz + 127 0.760356 -0.989167 1 U fyzz 122 -0.638090 -0.491511 1 U fxyy + 47 0.589632 0.304281 1 U fxxz 52 -0.542473 -0.271149 1 U fyyz + 123 -0.142063 0.539297 1 U fxyz 125 -0.254220 0.393521 1 U fyyy + 126 0.394377 -0.116808 1 U fyyz 121 -0.393534 0.116808 1 U fxxz Vector 23 Occ=0.000000D+00 E=-1.867535D+00 - MO Center= -2.0D-15, -2.7D-16, -1.4D-15, r^2= 4.4D-01 + MO Center= 1.3D-16, 3.5D-16, -3.4D-16, r^2= 3.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 -0.543640 0.069641 1 U dxz 31 -0.047467 0.436651 1 U dyz - 23 -0.364333 0.046671 1 U dxz 106 0.326763 -0.007391 1 U dzz - 25 -0.031811 0.292632 1 U dyz 105 -0.232784 -0.133568 1 U dyz - 103 -0.180320 0.179486 1 U dxz 101 -0.216876 0.062250 1 U dxx - 100 0.218988 -0.004953 1 U dzz 99 -0.156006 -0.089514 1 U dyz + 105 0.427164 0.312341 1 U dyz 28 -0.094610 -0.411477 1 U dxy + 99 0.286274 0.209322 1 U dyz 103 -0.099137 -0.332554 1 U dxz + 30 -0.241273 0.173925 1 U dyy 22 -0.063405 -0.275761 1 U dxy + 32 0.071068 -0.253239 1 U dzz 97 -0.066439 -0.222869 1 U dxz + 29 -0.191966 -0.070935 1 U dxz 24 -0.161695 0.116560 1 U dyy Vector 24 Occ=0.000000D+00 E=-1.867535D+00 - MO Center= -1.3D-16, -1.7D-15, -2.2D-17, r^2= 2.0D-01 + MO Center= 2.4D-16, -3.4D-16, -2.1D-16, r^2= 1.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 0.425582 0.079700 1 U dyz 31 0.017804 0.417950 1 U dyz - 28 -0.368555 0.033518 1 U dxy 102 0.094731 0.354797 1 U dxy - 99 0.285214 0.053413 1 U dyz 25 0.011932 0.280099 1 U dyz - 30 -0.015394 0.264712 1 U dyy 104 -0.257582 0.037512 1 U dyy - 22 -0.246996 0.022463 1 U dxy 96 0.063486 0.237775 1 U dxy + 102 -0.101642 0.560696 1 U dxy 31 -0.206545 0.483368 1 U dyz + 96 -0.068118 0.375764 1 U dxy 104 -0.348022 -0.102729 1 U dyy + 25 -0.138421 0.323941 1 U dyz 98 -0.233235 -0.068846 1 U dyy + 101 0.212675 -0.001087 1 U dxx 106 0.135347 0.103816 1 U dzz + 28 -0.147993 0.050401 1 U dxy Vector 25 Occ=0.000000D+00 E=-1.867535D+00 - MO Center= 5.1D-16, -9.9D-17, 5.5D-16, r^2= 4.8D-01 + MO Center= 4.7D-16, 6.8D-16, -1.3D-15, r^2= 4.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 103 0.392546 -0.273841 1 U dxz 28 0.394924 0.053391 1 U dxy - 105 -0.121083 0.339154 1 U dyz 97 0.263074 -0.183521 1 U dxz - 27 -0.148646 0.222922 1 U dxx 22 0.264668 0.035781 1 U dxy - 32 0.243900 -0.050919 1 U dzz 99 -0.081147 0.227292 1 U dyz - 29 -0.168757 -0.170555 1 U dxz 102 0.236966 -0.012602 1 U dxy + 29 -0.529927 0.055079 1 U dxz 23 -0.355143 0.036912 1 U dxz + 31 -0.069047 0.330189 1 U dyz 105 -0.303393 -0.066316 1 U dyz + 106 0.286705 0.004656 1 U dzz 103 -0.209702 0.164033 1 U dxz + 101 -0.243221 0.059735 1 U dxx 102 -0.124125 -0.199737 1 U dxy + 25 -0.046273 0.221284 1 U dyz 99 -0.203326 -0.044444 1 U dyz Vector 26 Occ=0.000000D+00 E=-1.867535D+00 - MO Center= 3.0D-17, -4.4D-16, -6.8D-17, r^2= 3.8D-01 + MO Center= 8.1D-17, 1.7D-16, -6.2D-16, r^2= 5.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 102 0.096578 0.463160 1 U dxy 28 0.307115 -0.212260 1 U dxy - 103 -0.340079 -0.120979 1 U dxz 96 0.064724 0.310398 1 U dxy - 29 0.267850 -0.023676 1 U dxz 22 0.205821 -0.142251 1 U dxy - 101 0.243670 -0.040085 1 U dxx 97 -0.227912 -0.081077 1 U dxz - 27 0.184113 0.142698 1 U dxx 104 -0.219490 0.056493 1 U dyy + 103 -0.480229 -0.110370 1 U dxz 28 0.288499 -0.338013 1 U dxy + 97 -0.321837 -0.073967 1 U dxz 29 0.295419 0.100879 1 U dxz + 27 0.272747 0.132956 1 U dxx 22 0.193344 -0.226527 1 U dxy + 105 -0.178129 -0.142216 1 U dyz 102 0.033936 0.209372 1 U dxy + 23 0.197982 0.067607 1 U dxz 32 -0.207482 0.022586 1 U dzz Vector 27 Occ=0.000000D+00 E=-1.772454D+00 - MO Center= -2.9D-17, -8.6D-17, -1.5D-16, r^2= 2.1D-01 + MO Center= -7.3D-16, -4.5D-16, -6.3D-16, r^2= 4.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 0.332217 -0.486320 1 U dyz 102 -0.288414 0.332096 1 U dxy - 105 0.388665 -0.099429 1 U dyz 25 0.165999 -0.243000 1 U dyz - 106 0.272119 0.065433 1 U dzz 103 0.252024 0.116765 1 U dxz - 28 0.183669 -0.185697 1 U dxy 96 -0.144112 0.165938 1 U dxy - 29 0.057919 -0.201350 1 U dxz 99 0.194204 -0.049682 1 U dyz + 29 -0.333994 0.429645 1 U dxz 102 0.469337 0.230082 1 U dxy + 103 0.406962 0.204684 1 U dxz 31 -0.380867 -0.043108 1 U dyz + 28 0.103216 -0.269666 1 U dxy 23 -0.166887 0.214681 1 U dxz + 96 0.234514 0.114965 1 U dxy 97 0.203347 0.102274 1 U dxz + 105 -0.078362 -0.180410 1 U dyz 25 -0.190308 -0.021540 1 U dyz Vector 28 Occ=0.000000D+00 E=-1.772454D+00 - MO Center= 2.2D-15, -2.9D-16, -1.5D-15, r^2= 4.7D-01 + MO Center= -2.7D-16, 1.1D-16, -1.4D-16, r^2= 1.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 102 0.152916 -0.579959 1 U dxy 29 0.553435 0.008795 1 U dxz - 104 -0.311086 0.013275 1 U dyy 106 0.297824 -0.085335 1 U dzz - 96 0.076408 -0.289788 1 U dxy 23 0.276535 0.004395 1 U dxz - 103 0.063990 -0.185499 1 U dxz 31 -0.179465 -0.042213 1 U dyz - 98 -0.155440 0.006633 1 U dyy 100 0.148814 -0.042639 1 U dzz + 105 -0.676108 0.070495 1 U dyz 99 -0.337831 0.035224 1 U dyz + 32 0.078263 -0.275108 1 U dzz 30 -0.018321 0.265600 1 U dyy + 103 -0.227022 -0.125893 1 U dxz 29 0.201335 0.129356 1 U dxz + 31 -0.114562 -0.199751 1 U dyz 102 0.028346 0.225785 1 U dxy + 101 -0.213560 -0.050505 1 U dxx 106 0.200543 0.007397 1 U dzz Vector 29 Occ=0.000000D+00 E=-1.772454D+00 - MO Center= 1.2D-15, 4.5D-16, 1.2D-15, r^2= 4.8D-01 + MO Center= -6.6D-16, -7.2D-16, 1.4D-16, r^2= 3.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 28 0.518872 -0.336433 1 U dxy 103 0.395027 0.018690 1 U dxz - 31 -0.169011 0.356782 1 U dyz 105 0.292210 -0.109843 1 U dyz - 22 0.259265 -0.168105 1 U dxy 27 0.029297 -0.250091 1 U dxx - 97 0.197383 0.009339 1 U dxz 32 -0.142592 0.136760 1 U dzz - 106 -0.192137 -0.045624 1 U dzz 25 -0.084450 0.178273 1 U dyz + 103 0.417245 0.275946 1 U dxz 29 0.294023 -0.327650 1 U dxz + 28 0.222400 -0.376401 1 U dxy 31 0.294243 0.302702 1 U dyz + 102 -0.322582 -0.082295 1 U dxy 105 -0.132221 -0.216816 1 U dyz + 97 0.208485 0.137882 1 U dxz 32 -0.100215 -0.204083 1 U dzz + 23 0.146915 -0.163717 1 U dxz 22 0.111127 -0.188077 1 U dxy Vector 30 Occ=0.000000D+00 E=-1.772454D+00 - MO Center= -2.6D-17, 2.3D-16, 2.3D-16, r^2= 7.5D-02 + MO Center= -3.1D-16, -1.6D-16, -2.1D-16, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 103 0.198792 0.507478 1 U dxz 105 -0.252322 -0.347504 1 U dyz - 28 0.159347 -0.369748 1 U dxy 32 0.074356 -0.379900 1 U dzz - 97 0.099331 0.253572 1 U dxz 99 -0.126078 -0.173637 1 U dyz - 30 0.011122 0.205835 1 U dyy 22 0.079621 -0.184752 1 U dxy - 27 -0.085478 0.174066 1 U dxx 26 0.037153 -0.189825 1 U dzz + 102 -0.024658 0.486258 1 U dxy 101 -0.377681 -0.062464 1 U dxx + 104 0.332806 0.043524 1 U dyy 29 0.269104 0.100269 1 U dxz + 28 -0.174183 0.178874 1 U dxy 105 0.241820 -0.033039 1 U dyz + 96 -0.012321 0.242969 1 U dxy 30 -0.105957 -0.208001 1 U dyy + 95 -0.188716 -0.031211 1 U dxx 31 -0.062390 0.179354 1 U dyz Vector 31 Occ=0.000000D+00 E=-1.772454D+00 - MO Center= 1.8D-15, 4.3D-16, -4.8D-16, r^2= 2.6D-01 + MO Center= -5.1D-16, 1.6D-16, 2.2D-16, r^2= 3.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 0.428939 -0.127116 1 U dyz 29 -0.354383 -0.049943 1 U dxz - 101 0.340270 0.068558 1 U dxx 102 0.087173 -0.326158 1 U dxy - 30 -0.098173 -0.285565 1 U dyy 103 0.178779 0.211891 1 U dxz - 99 0.214328 -0.063516 1 U dyz 27 0.124004 0.177042 1 U dxx - 104 -0.189607 -0.068422 1 U dyy 23 -0.177074 -0.024955 1 U dxz + 31 -0.007033 0.470839 1 U dyz 103 -0.350323 -0.243983 1 U dxz + 106 -0.330249 -0.002309 1 U dzz 104 0.314039 0.023602 1 U dyy + 27 -0.254927 -0.168056 1 U dxx 25 -0.003514 0.235264 1 U dyz + 97 -0.175046 -0.121911 1 U dxz 29 -0.189658 0.002414 1 U dxz + 28 0.092129 -0.159530 1 U dxy 100 -0.165015 -0.001154 1 U dzz Vector 32 Occ=0.000000D+00 E=-1.772454D+00 - MO Center= -7.6D-17, -2.4D-17, -5.0D-16, r^2= 4.9D-01 + MO Center= -1.4D-16, 8.9D-16, -4.9D-16, r^2= 5.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 -0.471211 -0.076635 1 U dxz 31 0.159145 -0.396892 1 U dyz - 28 0.297984 -0.006055 1 U dxy 103 -0.190194 -0.220181 1 U dxz - 105 -0.189116 0.209662 1 U dyz 27 -0.098124 -0.259083 1 U dxx - 30 0.107858 0.243550 1 U dyy 101 0.259350 0.039077 1 U dxx - 23 -0.235450 -0.038292 1 U dxz 104 -0.222191 -0.080332 1 U dyy + 28 0.290135 -0.493127 1 U dxy 27 -0.274709 -0.181989 1 U dxx + 31 -0.101471 -0.290466 1 U dyz 105 0.289292 -0.063715 1 U dyz + 22 0.144972 -0.246401 1 U dxy 106 0.264111 -0.004851 1 U dzz + 29 0.237756 0.091769 1 U dxz 30 0.214706 0.000422 1 U dyy + 32 0.060003 0.181568 1 U dzz 101 -0.183272 0.014961 1 U dxx Vector 33 Occ=0.000000D+00 E=-1.633928D+00 - MO Center= -9.7D-16, -5.7D-17, 7.4D-16, r^2= 6.0D-01 + MO Center= -2.3D-18, 5.7D-20, 1.9D-17, r^2= 6.3D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 3 0.391887 -0.704663 1 U s 1 0.339956 -0.611284 1 U s - 2 0.300963 -0.541169 1 U s 32 -0.253464 0.455760 1 U dzz - 30 -0.253464 0.455760 1 U dyy 27 -0.253464 0.455760 1 U dxx - 4 0.242084 -0.435298 1 U s 33 -0.150356 0.270358 1 U dxx - 36 -0.150356 0.270358 1 U dyy 38 -0.150356 0.270358 1 U dzz + 77 -0.806067 -0.019612 1 U s 75 -0.699251 -0.017013 1 U s + 76 -0.619046 -0.015062 1 U s 106 0.521346 0.012685 1 U dzz + 101 0.521346 0.012685 1 U dxx 104 0.521346 0.012685 1 U dyy + 78 -0.497939 -0.012115 1 U s 107 0.309264 0.007525 1 U dxx + 110 0.309264 0.007525 1 U dyy 112 0.309264 0.007525 1 U dzz Vector 34 Occ=0.000000D+00 E=-1.633928D+00 - MO Center= -1.4D-18, 4.1D-19, 1.6D-17, r^2= 7.0D-06 + MO Center= 5.7D-17, -1.8D-16, 1.1D-15, r^2= 7.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 77 -0.806210 0.012259 1 U s 75 -0.699375 0.010635 1 U s - 76 -0.619155 0.009415 1 U s 106 0.521439 -0.007929 1 U dzz - 101 0.521439 -0.007929 1 U dxx 104 0.521439 -0.007929 1 U dyy - 78 -0.498028 0.007573 1 U s 112 0.309319 -0.004704 1 U dzz - 107 0.309319 -0.004704 1 U dxx 110 0.309319 -0.004704 1 U dyy + 3 -0.440616 -0.675268 1 U s 1 -0.382227 -0.585785 1 U s + 2 -0.338385 -0.518594 1 U s 32 0.284980 0.436748 1 U dzz + 30 0.284980 0.436748 1 U dyy 27 0.284980 0.436748 1 U dxx + 4 -0.272186 -0.417140 1 U s 33 0.169051 0.259081 1 U dxx + 38 0.169051 0.259081 1 U dzz 36 0.169051 0.259081 1 U dyy Vector 35 Occ=0.000000D+00 E=-1.434052D+00 - MO Center= -3.4D-16, 1.8D-16, 1.3D-16, r^2= 8.5D-01 + MO Center= 8.6D-16, -1.1D-16, 1.1D-16, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 0.516516 1.197798 1 U py 89 1.197798 -0.516516 1 U px - 17 1.197798 -0.516516 1 U pz 84 -0.202460 -0.469503 1 U py - 83 -0.469503 0.202460 1 U px 11 -0.469503 0.202460 1 U pz - 140 -0.170142 -0.394559 1 U fxxy 145 -0.170142 -0.394559 1 U fyyy - 147 -0.170142 -0.394559 1 U fyzz 142 -0.394559 0.170142 1 U fxyy + 91 1.304398 0.000000 1 U pz 16 0.000000 1.304398 1 U py + 15 -1.304398 0.000000 1 U px 10 0.000000 -0.511287 1 U py + 85 -0.511287 0.000000 1 U pz 9 0.511287 0.000000 1 U px + 146 -0.429674 0.000000 1 U fyyz 148 -0.429674 0.000000 1 U fzzz + 141 -0.429674 0.000000 1 U fxxz 71 0.000000 -0.429674 1 U fyyy Vector 36 Occ=0.000000D+00 E=-1.434052D+00 - MO Center= 2.6D-15, -8.0D-17, 7.3D-17, r^2= 1.0D+00 + MO Center= 1.3D-16, -1.5D-16, -4.6D-16, r^2= 7.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 1.304419 1 U py 91 1.304419 0.000000 1 U pz - 15 -1.304419 0.000000 1 U px 10 0.000000 -0.511295 1 U py - 9 0.511295 0.000000 1 U px 85 -0.511295 0.000000 1 U pz - 66 0.000000 -0.429681 1 U fxxy 71 0.000000 -0.429681 1 U fyyy - 73 0.000000 -0.429681 1 U fyzz 146 -0.429681 0.000000 1 U fyyz + 90 0.651812 -1.129866 1 U py 17 -1.129866 -0.651812 1 U pz + 89 -1.129866 -0.651812 1 U px 84 -0.255492 0.442875 1 U py + 11 0.442875 0.255492 1 U pz 83 0.442875 0.255492 1 U px + 67 0.372182 0.214709 1 U fxxz 145 -0.214709 0.372182 1 U fyyy + 72 0.372182 0.214709 1 U fyyz 147 -0.214709 0.372182 1 U fyzz Vector 37 Occ=0.000000D+00 E=-1.285216D+00 - MO Center= 1.0D-16, 1.3D-16, 1.4D-16, r^2= 3.3D-01 + MO Center= -3.7D-15, 1.6D-15, -8.9D-16, r^2= 9.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 -0.382784 0.900729 1 U pz 90 0.775491 0.288970 1 U py - 11 0.168568 -0.396658 1 U pz 84 -0.341506 -0.127255 1 U py - 14 0.112065 -0.263701 1 U pz 87 -0.227036 -0.084600 1 U py - 74 0.074084 -0.174327 1 U fzzz 72 0.074084 -0.174327 1 U fyyz - 67 0.074084 -0.174327 1 U fxxz 57 -0.071033 0.167147 1 U fxxz + 16 -0.002895 -1.047228 1 U py 15 -0.629814 0.002895 1 U px + 10 0.001275 0.461172 1 U py 91 0.417414 0.000000 1 U pz + 13 0.000848 0.306590 1 U py 9 0.277354 -0.001275 1 U px + 71 0.000560 0.202680 1 U fyyy 66 0.000560 0.202680 1 U fxxy + 73 0.000560 0.202680 1 U fyzz 63 -0.000537 -0.194333 1 U fyzz Vector 38 Occ=0.000000D+00 E=-1.285216D+00 - MO Center= 1.3D-14, 9.7D-16, 8.7D-16, r^2= 2.3D+00 + MO Center= -5.3D-18, -7.8D-18, 4.0D-17, r^2= 2.2D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 0.997698 0.010072 1 U px 16 -0.010072 0.793670 1 U py - 9 -0.439361 -0.004436 1 U px 10 0.004436 -0.349512 1 U py - 12 -0.292090 -0.002949 1 U px 13 0.002949 -0.232358 1 U py - 91 0.204028 0.000000 1 U pz 65 -0.193094 -0.001949 1 U fxxx - 70 -0.193094 -0.001949 1 U fxzz 68 -0.193094 -0.001949 1 U fxyy + 89 -0.835987 0.402124 1 U px 90 0.393793 0.806821 1 U py + 83 0.368147 -0.177085 1 U px 84 -0.173416 -0.355303 1 U py + 86 0.244747 -0.117727 1 U px 87 -0.115288 -0.236208 1 U py + 139 0.161797 -0.077827 1 U fxxx 144 0.161797 -0.077827 1 U fxzz + 142 0.161797 -0.077827 1 U fxyy 145 -0.076215 -0.156152 1 U fyyy Vector 39 Occ=0.000000D+00 E=-1.285216D+00 - MO Center= -1.4D-16, -1.0D-16, -9.4D-17, r^2= 3.4D-01 + MO Center= -1.0D-15, 6.0D-16, -5.1D-16, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 1.004639 -0.279130 1 U px 90 -0.208492 -0.619099 1 U py - 83 -0.442417 0.122922 1 U px 17 -0.385540 0.070638 1 U pz - 86 -0.294122 0.081719 1 U px 84 0.091814 0.272635 1 U py - 142 -0.194438 0.054023 1 U fxyy 144 -0.194438 0.054023 1 U fxzz - 139 -0.194438 0.054023 1 U fxxx 134 0.186429 -0.051798 1 U fxzz + 91 -0.968273 0.000000 1 U pz 15 -0.845585 0.001250 1 U px + 85 0.426402 0.000000 1 U pz 9 0.372374 -0.000550 1 U px + 88 0.283475 0.000000 1 U pz 12 0.247557 -0.000366 1 U px + 146 0.187399 0.000000 1 U fyyz 148 0.187399 0.000000 1 U fzzz + 141 0.187399 0.000000 1 U fxxz 138 -0.179681 0.000000 1 U fzzz Vector 40 Occ=0.000000D+00 E=-1.285216D+00 - MO Center= -5.8D-16, -1.3D-16, 1.1D-16, r^2= 2.6D-01 + MO Center= -2.2D-16, 5.2D-17, -8.1D-17, r^2= 8.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 -1.034474 0.000000 1 U pz 16 -0.001993 0.693945 1 U py - 85 0.455556 0.000000 1 U pz 15 -0.340529 0.001993 1 U px - 10 0.000878 -0.305596 1 U py 88 0.302856 0.000000 1 U pz - 13 0.000584 -0.203162 1 U py 146 0.200212 0.000000 1 U fyyz - 141 0.200212 0.000000 1 U fxxz 148 0.200212 0.000000 1 U fzzz + 17 0.603002 -0.864444 1 U pz 90 -0.456036 -0.312612 1 U py + 89 -0.290390 0.408409 1 U px 11 -0.265546 0.380679 1 U pz + 14 -0.176537 0.253078 1 U pz 84 0.200826 0.137666 1 U py + 83 0.127880 -0.179853 1 U px 67 -0.116705 0.167305 1 U fxxz + 72 -0.116705 0.167305 1 U fyyz 74 -0.116705 0.167305 1 U fzzz Vector 41 Occ=0.000000D+00 E=-9.957587D-01 - MO Center= -2.0D-15, -2.1D-14, 4.4D-14, r^2= 1.6D+00 + MO Center= 4.9D-15, 6.8D-15, 3.1D-14, r^2= 4.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 0.297942 -0.767085 1 U dyz 35 0.763477 0.125345 1 U dxz - 111 -0.373810 0.521972 1 U dyz 109 0.391243 0.413121 1 U dxz - 112 -0.510187 -0.141096 1 U dzz 31 -0.157201 0.404732 1 U dyz - 29 -0.402828 -0.066135 1 U dxz 38 0.304405 0.262310 1 U dzz - 105 0.197231 -0.275404 1 U dyz 110 0.256898 0.156846 1 U dyy + 108 0.377436 0.895745 1 U dxy 37 -0.016227 0.731419 1 U dyz + 110 -0.542388 0.120403 1 U dyy 102 -0.199144 -0.472616 1 U dxy + 109 -0.462182 0.164907 1 U dxz 107 0.353357 -0.257033 1 U dxx + 35 0.164326 -0.393663 1 U dxz 31 0.008562 -0.385914 1 U dyz + 111 -0.205843 -0.287989 1 U dyz 104 0.286176 -0.063528 1 U dyy Vector 42 Occ=0.000000D+00 E=-9.957587D-01 - MO Center= -1.6D-14, -2.1D-14, -1.9D-14, r^2= 7.6D-01 + MO Center= 7.2D-14, -8.0D-14, 3.8D-13, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -0.097002 0.757255 1 U dyz 111 -0.505486 0.505053 1 U dyz - 109 0.554643 0.337713 1 U dxz 108 0.255932 0.515844 1 U dxy - 38 0.353232 0.281066 1 U dzz 110 -0.424366 0.052977 1 U dyy - 35 -0.241410 -0.352934 1 U dxz 31 0.051180 -0.399545 1 U dyz - 105 0.266706 -0.266478 1 U dyz 112 0.332888 0.149979 1 U dzz + 34 0.516372 0.839439 1 U dxy 111 -0.503356 -0.803693 1 U dyz + 36 0.547711 -0.339909 1 U dyy 28 -0.272450 -0.442907 1 U dxy + 105 0.265582 0.424047 1 U dyz 35 -0.341019 -0.020904 1 U dxz + 33 -0.291728 0.176463 1 U dxx 30 -0.288985 0.179344 1 U dyy + 38 -0.255982 0.163447 1 U dzz 22 -0.133249 -0.216615 1 U dxy Vector 43 Occ=0.000000D+00 E=-9.957587D-01 - MO Center= -6.6D-14, 4.0D-14, -6.1D-15, r^2= 1.1D+00 + MO Center= 3.8D-14, -2.4D-14, 1.2D-13, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 -0.405419 -0.908703 1 U dxy 35 -0.740020 0.198538 1 U dxz - 107 -0.549574 0.201319 1 U dxx 102 0.213908 0.479452 1 U dxy - 109 0.238355 0.388812 1 U dxz 111 -0.344296 0.284771 1 U dyz - 110 0.359129 -0.204100 1 U dyy 29 0.390451 -0.104753 1 U dxz - 101 0.289968 -0.106221 1 U dxx 38 0.174375 0.244369 1 U dzz + 109 -0.894092 0.448778 1 U dxz 37 0.034639 -0.590156 1 U dyz + 111 -0.261581 -0.512146 1 U dyz 103 0.471744 -0.236786 1 U dxz + 38 -0.468746 0.236786 1 U dzz 33 0.425346 -0.211992 1 U dxx + 34 -0.187197 -0.381946 1 U dxy 108 -0.089945 -0.310561 1 U dxy + 31 -0.018276 0.311380 1 U dyz 35 0.279595 0.124584 1 U dxz Vector 44 Occ=0.000000D+00 E=-9.957587D-01 - MO Center= -9.5D-14, 2.2D-14, 1.3D-14, r^2= 2.1D+00 + MO Center= 2.0D-14, -4.7D-14, 9.7D-16, r^2= 2.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 -0.891486 -0.724787 1 U dxy 109 -0.400852 0.509267 1 U dxz - 28 0.470368 0.382414 1 U dxy 33 0.375213 -0.466918 1 U dxx - 36 -0.349574 0.424568 1 U dyy 111 0.382219 0.323935 1 U dyz - 103 0.211499 -0.268701 1 U dxz 27 -0.197971 0.246357 1 U dxx - 22 0.230046 0.187030 1 U dxy 30 0.184443 -0.224012 1 U dyy + 35 -0.958269 -0.250526 1 U dxz 37 -0.479154 0.493468 1 U dyz + 112 0.483913 0.243227 1 U dzz 29 0.505605 0.132183 1 U dxz + 108 -0.228628 -0.464801 1 U dxy 107 -0.474357 -0.007299 1 U dxx + 34 -0.118342 -0.418562 1 U dxy 31 0.252812 -0.260365 1 U dyz + 109 -0.361074 -0.003394 1 U dxz 106 -0.255323 -0.128332 1 U dzz Vector 45 Occ=0.000000D+00 E=-9.922824D-01 - MO Center= 4.3D-14, 6.1D-14, 1.8D-14, r^2= 1.8D-01 + MO Center= -1.7D-13, 2.0D-13, -4.3D-13, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 134 -0.197261 -0.781076 1 U fxzz 144 -0.174139 -0.689520 1 U fxzz - 137 0.681552 -0.198572 1 U fyzz 147 0.601662 -0.175296 1 U fyzz - 62 0.171128 0.575250 1 U fyyz 57 0.125747 0.521721 1 U fxxz - 72 0.151069 0.507820 1 U fyyz 132 0.114928 0.462169 1 U fxyy - 67 0.111007 0.460566 1 U fxxz 124 0.104135 0.412332 1 U fxzz + 59 -0.503508 -0.767921 1 U fxyz 69 -0.444488 -0.677907 1 U fxyz + 57 0.796799 -0.085905 1 U fxxz 67 0.703400 -0.075835 1 U fxxz + 62 -0.546118 0.375628 1 U fyyz 134 -0.589288 -0.000141 1 U fxzz + 72 -0.482103 0.331598 1 U fyyz 144 -0.520213 -0.000124 1 U fxzz + 49 0.265803 0.405388 1 U fxyz 137 0.386157 0.255047 1 U fyzz Vector 46 Occ=0.000000D+00 E=-9.922824D-01 - MO Center= 4.2D-14, -2.0D-14, -2.5D-14, r^2= 1.2D+00 + MO Center= 5.6D-15, -3.9D-14, -7.0D-15, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 -0.718780 -1.215002 1 U fxyz 69 -0.634527 -1.072582 1 U fxyz - 49 0.379446 0.641403 1 U fxyz 137 0.332426 0.525675 1 U fyzz - 62 -0.512218 0.331694 1 U fyyz 147 0.293459 0.464056 1 U fyzz - 72 -0.452177 0.292814 1 U fyyz 130 -0.214637 -0.399359 1 U fxxy - 57 0.345530 -0.211712 1 U fxxz 140 -0.189478 -0.352547 1 U fxxy + 56 -0.064093 0.903568 1 U fxxy 66 -0.056580 0.797654 1 U fxxy + 133 0.027823 -0.695308 1 U fxyz 58 0.692197 0.064093 1 U fxyy + 143 0.024561 -0.613806 1 U fxyz 68 0.611060 0.056580 1 U fxyy + 63 -0.006388 -0.492763 1 U fyzz 131 0.489653 0.029882 1 U fxxz + 46 0.033835 -0.476996 1 U fxxy 73 -0.005639 -0.435003 1 U fyzz Vector 47 Occ=0.000000D+00 E=-9.922824D-01 - MO Center= 5.2D-14, 4.4D-15, 8.7D-15, r^2= 1.5D+00 + MO Center= 3.8D-15, -6.4D-14, -3.1D-14, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 58 -0.847877 -0.016294 1 U fxyy 56 0.016294 -0.762188 1 U fxxy - 68 -0.748491 -0.014384 1 U fxyy 66 0.014384 -0.672846 1 U fxxy - 136 0.549496 0.064365 1 U fyyz 59 -0.291132 -0.435596 1 U fxyz - 146 0.485086 0.056820 1 U fyyz 69 -0.257006 -0.384536 1 U fxyz - 48 0.447596 0.008601 1 U fxyy 46 -0.008601 0.402361 1 U fxxy + 60 0.835186 -0.027687 1 U fxzz 133 0.042424 0.751580 1 U fxyz + 70 0.737287 -0.024441 1 U fxzz 143 0.037451 0.663481 1 U fxyz + 58 -0.641212 -0.033267 1 U fxyy 131 0.574912 -0.048004 1 U fxxz + 68 -0.566050 -0.029368 1 U fxyy 141 0.507522 -0.042377 1 U fxxz + 63 0.027687 -0.464544 1 U fyzz 50 -0.440897 0.014616 1 U fxzz Vector 48 Occ=0.000000D+00 E=-9.922824D-01 - MO Center= 5.0D-14, -1.1D-14, -9.9D-15, r^2= 1.4D+00 + MO Center= 4.6D-14, 5.4D-14, -5.5D-14, r^2= 9.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 60 0.815041 0.238957 1 U fxzz 131 0.711988 0.272855 1 U fxxz - 70 0.719504 0.210947 1 U fxzz 133 -0.649076 0.247486 1 U fxyz - 141 0.628531 0.240872 1 U fxxz 143 -0.572992 0.218477 1 U fxyz - 63 -0.238957 -0.558525 1 U fyzz 73 -0.210947 -0.493056 1 U fyzz - 50 -0.430262 -0.126146 1 U fxzz 136 0.318187 -0.272855 1 U fyyz + 59 0.916688 -0.187524 1 U fxyz 69 0.809236 -0.165543 1 U fxyz + 137 -0.764714 -0.127639 1 U fyzz 147 -0.675076 -0.112678 1 U fyzz + 130 0.604621 0.219817 1 U fxxy 140 0.533749 0.194050 1 U fxxy + 62 -0.029465 -0.563933 1 U fyyz 72 -0.026011 -0.497830 1 U fyyz + 49 -0.483922 0.098994 1 U fxyz 57 0.408601 -0.198502 1 U fxxz Vector 49 Occ=0.000000D+00 E=-9.922824D-01 - MO Center= -1.5D-14, -9.7D-15, -2.1D-14, r^2= 5.7D-01 + MO Center= 1.1D-14, -3.2D-14, 9.1D-15, r^2= 5.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 -1.198492 0.606391 1 U fxyz 143 -1.058008 0.535311 1 U fxyz - 123 0.632687 -0.320116 1 U fxyz 63 -0.435151 0.543434 1 U fyzz - 136 -0.424806 -0.488632 1 U fyyz 73 -0.384144 0.479734 1 U fyzz - 146 -0.375011 -0.431356 1 U fyyz 131 -0.115693 0.488632 1 U fxxz - 60 -0.177232 0.435151 1 U fxzz 56 0.274709 -0.358817 1 U fxxy + 132 0.049456 -0.848783 1 U fxyy 59 -0.788904 -0.022186 1 U fxyz + 142 0.043659 -0.749291 1 U fxyy 69 -0.696430 -0.019585 1 U fxyz + 134 -0.133835 0.600584 1 U fxzz 130 -0.613120 0.015157 1 U fxxy + 144 -0.118147 0.530185 1 U fxzz 140 -0.541252 0.013381 1 U fxxy + 122 -0.026108 0.448075 1 U fxyy 62 0.096492 -0.424800 1 U fyyz Vector 50 Occ=0.000000D+00 E=-9.922824D-01 - MO Center= 9.2D-15, -1.4D-14, -4.3D-14, r^2= 1.0D+00 + MO Center= -3.6D-14, 1.1D-14, 3.0D-15, r^2= 3.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 130 -0.130531 0.820860 1 U fxxy 132 -0.727689 -0.113772 1 U fxyy - 140 -0.115231 0.724641 1 U fxxy 57 0.688247 0.080574 1 U fxxz - 142 -0.642391 -0.100436 1 U fxyy 67 0.607573 0.071130 1 U fxxz - 120 0.068908 -0.433334 1 U fxxy 62 -0.408734 -0.030298 1 U fyyz - 134 -0.404142 -0.044557 1 U fxzz 122 0.384149 0.060061 1 U fxyy + 133 -0.220999 -1.106720 1 U fxyz 143 -0.195094 -0.976993 1 U fxyz + 136 0.866783 -0.105748 1 U fyyz 146 0.765181 -0.093352 1 U fyyz + 63 -0.086499 -0.691817 1 U fyzz 73 -0.076360 -0.610724 1 U fyzz + 131 -0.601584 0.105748 1 U fxxz 123 0.116666 0.584241 1 U fxyz + 141 -0.531067 0.093352 1 U fxxz 126 -0.457577 0.055824 1 U fyyz Vector 51 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= 2.8D-14, 1.3D-14, 7.7D-15, r^2= 1.0D+00 + MO Center= -1.3D-14, -5.7D-15, -1.7D-15, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 1.056838 -0.242236 1 U fxyz 59 1.054195 -0.241630 1 U fxyz - 144 0.223414 0.964905 1 U fxzz 134 0.222856 0.962493 1 U fxzz - 49 -0.638951 0.146453 1 U fxyz 124 -0.135074 -0.583370 1 U fxzz - 142 -0.087549 -0.495281 1 U fxyy 132 -0.087330 -0.494042 1 U fxyy - 67 0.102296 0.436486 1 U fxxz 57 0.102041 0.435395 1 U fxxz + 66 0.005962 0.868457 1 U fxxy 56 0.005947 0.866285 1 U fxxy + 68 -0.705890 -0.005893 1 U fxyy 58 -0.704125 -0.005878 1 U fxyy + 46 -0.003605 -0.525058 1 U fxxy 69 -0.235594 0.382058 1 U fxyz + 59 -0.235004 0.381103 1 U fxyz 48 0.426773 0.003563 1 U fxyy + 142 0.189846 0.371098 1 U fxyy 132 0.189371 0.370170 1 U fxyy Vector 52 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= 2.3D-15, -3.1D-16, 8.3D-15, r^2= 5.3D-01 + MO Center= 1.2D-15, -7.1D-16, 4.9D-15, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 147 -0.906986 0.205592 1 U fyzz 137 -0.904718 0.205078 1 U fyzz - 69 -0.661662 0.157891 1 U fxyz 59 -0.660008 0.157496 1 U fxyz - 72 0.126646 0.576155 1 U fyyz 62 0.126330 0.574714 1 U fyyz - 127 0.548353 -0.124298 1 U fyzz 67 0.112082 0.458281 1 U fxxz - 57 0.111801 0.457135 1 U fxxz 140 0.400213 -0.142194 1 U fxxy + 144 -0.811316 -0.044048 1 U fxzz 134 -0.809288 -0.043938 1 U fxzz + 67 -0.639062 0.161476 1 U fxxz 57 -0.637464 0.161072 1 U fxxz + 143 0.098458 0.631699 1 U fxyz 133 0.098212 0.630119 1 U fxyz + 69 -0.411048 0.344509 1 U fxyz 59 -0.410020 0.343648 1 U fxyz + 147 -0.041486 0.522918 1 U fyzz 137 -0.041382 0.521610 1 U fyzz Vector 53 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= -1.1D-14, 1.2D-14, 2.3D-15, r^2= 1.4D+00 + MO Center= 4.0D-15, -2.6D-15, 2.7D-15, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 66 0.017139 -0.915798 1 U fxxy 56 0.017096 -0.913508 1 U fxxy - 68 0.714716 -0.011995 1 U fxyy 58 0.712929 -0.011965 1 U fxyy - 46 -0.010362 0.553680 1 U fxxy 48 -0.432109 0.007252 1 U fxyy - 143 0.058269 -0.402164 1 U fxyz 133 0.058123 -0.401158 1 U fxyz - 146 -0.375183 0.054525 1 U fyyz 136 -0.374245 0.054388 1 U fyyz + 69 0.341488 -0.691258 1 U fxyz 59 0.340634 -0.689530 1 U fxyz + 70 -0.744812 -0.001000 1 U fxzz 60 -0.742950 -0.000997 1 U fxzz + 143 0.016101 0.604254 1 U fxyz 133 0.016061 0.602743 1 U fxyz + 142 -0.224815 -0.487456 1 U fxyy 132 -0.224253 -0.486237 1 U fxyy + 49 -0.206460 0.417926 1 U fxyz 50 0.450304 0.000605 1 U fxzz Vector 54 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= 2.7D-15, 1.5D-15, 5.3D-15, r^2= 1.1D+00 + MO Center= 3.2D-16, 1.1D-14, -5.6D-15, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 0.083022 -1.409723 1 U fxyz 133 0.082814 -1.406198 1 U fxyz - 123 -0.050194 0.852301 1 U fxyz 146 -0.674911 -0.209371 1 U fyyz - 136 -0.673223 -0.208848 1 U fyyz 68 -0.658250 -0.085602 1 U fxyy - 58 -0.656604 -0.085388 1 U fxyy 141 0.403478 0.209371 1 U fxxz - 131 0.402469 0.208848 1 U fxxz 126 0.408043 0.126583 1 U fyyz + 69 1.047622 0.000246 1 U fxyz 59 1.045002 0.000245 1 U fxyz + 140 -0.654729 -0.491185 1 U fxxy 130 -0.653092 -0.489957 1 U fxxy + 49 -0.633379 -0.000148 1 U fxyz 142 -0.491062 0.130918 1 U fxyy + 132 -0.489834 0.130591 1 U fxyy 120 0.395841 0.296964 1 U fxxy + 72 -0.065105 0.470876 1 U fyyz 62 -0.064942 0.469698 1 U fyyz Vector 55 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= 1.7D-14, 3.0D-15, 3.3D-15, r^2= 5.7D-01 + MO Center= -2.1D-14, 1.2D-15, 1.5D-14, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 140 0.794049 -0.242255 1 U fxxy 130 0.792063 -0.241649 1 U fxxy - 69 -0.671014 0.280273 1 U fxyz 59 -0.669336 0.279572 1 U fxyz - 72 -0.180874 -0.620384 1 U fyyz 62 -0.180421 -0.618832 1 U fyyz - 120 -0.480072 0.146465 1 U fxxy 142 -0.102118 -0.458542 1 U fxyy - 132 -0.101863 -0.457395 1 U fxyy 49 0.405687 -0.169450 1 U fxyz + 69 0.401829 -0.603759 1 U fxyz 59 0.400824 -0.602249 1 U fxyz + 70 0.617238 0.013656 1 U fxzz 68 -0.616202 0.009138 1 U fxyy + 60 0.615695 0.013622 1 U fxzz 58 -0.614661 0.009115 1 U fxyy + 141 -0.467435 -0.032984 1 U fxxz 131 -0.466267 -0.032902 1 U fxxz + 66 -0.010190 0.466399 1 U fxxy 56 -0.010165 0.465233 1 U fxxy Vector 56 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= -2.0D-16, -8.8D-15, -1.7D-14, r^2= 1.4D+00 + MO Center= 2.2D-15, 1.5D-15, 1.1D-15, r^2= 5.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 70 0.518414 0.452562 1 U fxzz 73 -0.452562 0.516854 1 U fyzz - 60 0.517118 0.451431 1 U fxzz 63 -0.451431 0.515561 1 U fyzz - 143 0.166095 -0.545745 1 U fxyz 133 0.165679 -0.544380 1 U fxyz - 141 -0.245542 -0.369515 1 U fxxz 146 0.243982 0.369515 1 U fyyz - 131 -0.244928 -0.368591 1 U fxxz 136 0.243371 0.368591 1 U fyyz + 143 -0.138033 -1.258285 1 U fxyz 133 -0.137688 -1.255138 1 U fxyz + 123 0.083453 0.760744 1 U fxyz 141 0.656108 -0.067860 1 U fxxz + 131 0.654467 -0.067691 1 U fxxz 73 0.001156 0.503342 1 U fyzz + 63 0.001153 0.502083 1 U fyzz 121 -0.396675 0.041028 1 U fxxz + 68 -0.369989 0.034802 1 U fxyy 58 -0.369064 0.034715 1 U fxyy Vector 57 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= 2.6D-16, 1.3D-15, -2.3D-16, r^2= 7.8D-01 + MO Center= 2.8D-15, 3.8D-15, -1.4D-15, r^2= 1.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 141 0.793087 0.037953 1 U fxxz 131 0.791103 0.037858 1 U fxxz - 73 0.022803 0.637094 1 U fyzz 63 0.022746 0.635501 1 U fyzz - 70 -0.594340 -0.022803 1 U fxzz 60 -0.592854 -0.022746 1 U fxzz - 121 -0.479490 -0.022946 1 U fxxz 146 0.438348 -0.037953 1 U fyyz - 136 0.437251 -0.037858 1 U fyyz 148 -0.410478 0.000000 1 U fzzz + 147 -0.719368 0.022047 1 U fyzz 137 -0.717569 0.021992 1 U fyzz + 72 0.015356 0.654503 1 U fyyz 62 0.015317 0.652866 1 U fyyz + 67 -0.170920 0.437832 1 U fxxz 57 -0.170492 0.436737 1 U fxxz + 143 -0.004103 -0.454674 1 U fxyz 133 -0.004093 -0.453537 1 U fxyz + 127 0.434921 -0.013329 1 U fyzz 140 0.417054 -0.017101 1 U fxxy Vector 58 Occ=0.000000D+00 E=-9.804433D-01 - MO Center= 1.3D-14, -1.9D-14, 7.8D-15, r^2= 1.3D+00 + MO Center= -3.5D-15, -8.9D-16, -2.6D-15, r^2= 3.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 142 -0.674887 0.104883 1 U fxyy 132 -0.673199 0.104621 1 U fxyy - 69 -0.080096 -0.616879 1 U fxyz 59 -0.079896 -0.615336 1 U fxyz - 67 -0.589861 0.108720 1 U fxxz 57 -0.588386 0.108448 1 U fxxz - 72 0.453206 -0.113147 1 U fyyz 62 0.452073 -0.112864 1 U fyyz - 122 0.408028 -0.063411 1 U fxyy 73 -0.253690 0.320800 1 U fyzz + 73 -0.015245 0.912965 1 U fyzz 63 -0.015207 0.910681 1 U fyzz + 146 0.876058 -0.013424 1 U fyyz 136 0.873867 -0.013390 1 U fyyz + 53 0.009217 -0.551967 1 U fyzz 126 -0.529654 0.008116 1 U fyyz + 70 0.348716 0.015245 1 U fxzz 60 0.347844 0.015207 1 U fxzz + 141 -0.311810 0.013424 1 U fxxz 131 -0.311030 0.013390 1 U fxxz Vector 59 Occ=0.000000D+00 E=-9.648166D-01 - MO Center= -2.6D-15, 5.3D-15, 1.1D-15, r^2= 1.6D+00 + MO Center= 2.5D-15, -1.8D-15, -4.7D-15, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 -0.771867 -0.450568 1 U dxz 107 0.598367 0.342502 1 U dxx - 29 0.498823 0.291182 1 U dxz 108 0.234437 -0.424868 1 U dxy - 101 -0.386699 -0.221344 1 U dxx 112 -0.428710 -0.050796 1 U dzz - 37 0.348975 0.085554 1 U dyz 110 -0.169657 -0.291706 1 U dyy - 41 -0.279226 -0.162995 1 U dxz 102 -0.151507 0.274574 1 U dxy + 108 -0.643583 0.479701 1 U dxy 34 0.541814 0.439582 1 U dxy + 111 0.485338 0.321699 1 U dyz 109 -0.210450 0.536682 1 U dxz + 107 -0.443909 -0.299932 1 U dxx 102 0.415919 -0.310009 1 U dxy + 28 -0.350151 -0.284083 1 U dxy 35 0.408118 -0.043718 1 U dxz + 105 -0.313652 -0.207900 1 U dyz 103 0.136004 -0.346834 1 U dxz Vector 60 Occ=0.000000D+00 E=-9.648166D-01 - MO Center= 3.9D-15, -8.6D-15, 4.1D-15, r^2= 1.1D+00 + MO Center= 1.6D-15, -1.3D-15, -1.4D-14, r^2= 9.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 0.441695 0.467786 1 U dyz 37 -0.060738 0.631021 1 U dyz - 34 -0.013273 0.540281 1 U dxy 110 0.469897 0.100982 1 U dyy - 112 -0.431535 0.038298 1 U dzz 105 -0.285448 -0.302310 1 U dyz - 31 0.039253 -0.407801 1 U dyz 33 0.376469 0.109244 1 U dxx - 38 -0.340221 0.118240 1 U dzz 28 0.008578 -0.349160 1 U dxy + 111 -0.610424 -0.532501 1 U dyz 108 -0.468917 0.410458 1 U dxy + 34 -0.521421 -0.250282 1 U dxy 105 0.394490 0.344132 1 U dyz + 37 0.042161 0.513861 1 U dyz 109 0.059788 -0.511209 1 U dxz + 110 0.462159 0.213378 1 U dyy 102 0.303040 -0.265261 1 U dxy + 28 0.336972 0.161746 1 U dxy 107 -0.283483 -0.183417 1 U dxx Vector 61 Occ=0.000000D+00 E=-9.648166D-01 - MO Center= 1.6D-14, -2.1D-14, -8.9D-15, r^2= 1.8D+00 + MO Center= 1.9D-14, -3.8D-14, -1.4D-14, r^2= 3.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 0.452894 -0.981252 1 U dxz 103 -0.292686 0.634140 1 U dxz - 34 -0.655392 -0.200329 1 U dxy 108 0.200540 -0.453914 1 U dxy - 35 0.420058 0.145918 1 U dxz 28 0.423551 0.129464 1 U dxy - 38 -0.291158 0.324265 1 U dzz 115 0.163836 -0.354972 1 U dxz - 37 -0.133976 0.354194 1 U dyz 111 -0.332721 0.129422 1 U dyz + 109 0.806810 -0.335832 1 U dxz 38 -0.628630 0.049254 1 U dzz + 103 -0.521406 0.217033 1 U dxz 111 -0.237324 0.450450 1 U dyz + 34 -0.439875 -0.242106 1 U dxy 32 0.406256 -0.031831 1 U dzz + 35 0.357503 0.117754 1 U dxz 36 0.346278 -0.101276 1 U dyy + 105 0.153372 -0.291106 1 U dyz 28 0.284272 0.156462 1 U dxy Vector 62 Occ=0.000000D+00 E=-9.648166D-01 - MO Center= 7.5D-15, 3.8D-15, -6.7D-15, r^2= 1.4D+00 + MO Center= 9.2D-15, 3.4D-15, -2.5D-15, r^2= 1.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 -0.694065 0.797494 1 U dxy 37 0.574190 -0.474813 1 U dyz - 35 -0.452315 -0.566842 1 U dxz 102 0.448544 -0.515385 1 U dxy - 109 0.349553 -0.385278 1 U dxz 31 -0.371073 0.306850 1 U dyz - 29 0.292311 0.366325 1 U dxz 34 -0.273987 -0.342117 1 U dxy - 114 -0.251081 0.288497 1 U dxy 103 -0.225901 0.248988 1 U dxz + 35 0.230831 0.985624 1 U dxz 37 -0.955257 0.210766 1 U dyz + 108 0.811069 0.191799 1 U dxy 29 -0.149176 -0.636966 1 U dxz + 31 0.617341 -0.136209 1 U dyz 102 -0.524158 -0.123951 1 U dxy + 41 0.083504 0.356553 1 U dxz 43 -0.345568 0.076245 1 U dyz + 114 0.293407 0.069384 1 U dxy 23 -0.055115 -0.235337 1 U dxz Vector 63 Occ=0.000000D+00 E=-9.648166D-01 - MO Center= 8.1D-15, 1.3D-15, 1.4D-14, r^2= 2.6D+00 + MO Center= 6.3D-15, -7.3D-16, -4.0D-15, r^2= 3.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 0.465477 0.884703 1 U dyz 105 -0.300817 -0.571745 1 U dyz - 34 0.572953 -0.188471 1 U dxy 36 0.536587 0.053738 1 U dyy - 38 -0.398164 0.197803 1 U dzz 28 -0.370274 0.121801 1 U dxy - 117 0.168388 0.320045 1 U dyz 30 -0.346773 -0.034729 1 U dyy - 37 0.091177 -0.310941 1 U dyz 32 0.257316 -0.127831 1 U dzz + 34 0.052886 -0.686088 1 U dxy 36 0.643558 -0.087764 1 U dyy + 111 0.228414 0.601028 1 U dyz 33 -0.561820 0.002097 1 U dxx + 28 -0.034178 0.443388 1 U dxy 109 -0.437552 0.057080 1 U dxz + 30 -0.415903 0.056718 1 U dyy 105 -0.147614 -0.388418 1 U dyz + 27 0.363080 -0.001355 1 U dxx 37 -0.118126 0.279998 1 U dyz Vector 64 Occ=0.000000D+00 E=-9.648166D-01 - MO Center= 7.5D-15, -7.3D-15, 2.2D-15, r^2= 1.6D+00 + MO Center= -1.5D-15, -7.1D-16, -2.3D-15, r^2= 1.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -0.121466 0.641769 1 U dyz 34 0.254335 -0.576102 1 U dxy - 33 -0.468827 -0.254757 1 U dxx 112 -0.450656 0.043794 1 U dzz - 109 -0.361551 -0.255179 1 U dxz 31 0.078498 -0.414747 1 U dyz - 28 -0.164366 0.372310 1 U dxy 36 0.264582 0.286621 1 U dyy - 110 0.377646 0.050414 1 U dyy 27 0.302982 0.164638 1 U dxx + 37 -0.062619 0.626684 1 U dyz 112 -0.611879 -0.069177 1 U dzz + 35 -0.597073 -0.075734 1 U dxz 109 0.426102 0.097957 1 U dxz + 34 0.186391 0.383539 1 U dxy 33 0.404821 -0.044217 1 U dxx + 31 0.040468 -0.404998 1 U dyz 106 0.395430 0.044706 1 U dzz + 29 0.385862 0.048943 1 U dxz 110 0.333697 0.059179 1 U dyy Vector 65 Occ=0.000000D+00 E=-9.430484D-01 - MO Center= -5.0D-15, 5.5D-15, -2.4D-15, r^2= 7.2D+00 + MO Center= 7.3D-16, -3.7D-17, 3.2D-17, r^2= 9.3D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -3.914452 0.428670 1 U s 30 0.886214 -0.097049 1 U dyy - 27 0.886214 -0.097049 1 U dxx 32 0.886214 -0.097049 1 U dzz - 38 0.749875 -0.082118 1 U dzz 33 0.749875 -0.082118 1 U dxx - 36 0.749875 -0.082118 1 U dyy 1 -0.488446 0.053489 1 U s - 78 -0.217330 -0.005540 1 U s 5 -0.166160 0.018196 1 U s + 78 -3.941326 -0.001767 1 U s 106 0.892298 0.000400 1 U dzz + 101 0.892298 0.000400 1 U dxx 104 0.892298 0.000400 1 U dyy + 110 0.755023 0.000339 1 U dyy 107 0.755023 0.000339 1 U dxx + 112 0.755023 0.000339 1 U dzz 75 -0.491799 -0.000220 1 U s + 79 -0.167300 -0.000075 1 U s Vector 66 Occ=0.000000D+00 E=-9.430484D-01 - MO Center= -3.0D-16, 2.8D-16, -1.3D-16, r^2= 2.2D-02 + MO Center= 1.4D-14, 4.5D-15, 8.2D-16, r^2= 7.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 -3.937719 -0.032513 1 U s 104 0.891481 0.007361 1 U dyy - 101 0.891481 0.007361 1 U dxx 106 0.891481 0.007361 1 U dzz - 112 0.754332 0.006228 1 U dzz 107 0.754332 0.006228 1 U dxx - 110 0.754332 0.006228 1 U dyy 75 -0.491349 -0.004057 1 U s - 4 0.215668 -0.027385 1 U s 79 -0.167147 -0.001380 1 U s + 4 -3.932250 0.267325 1 U s 32 0.890243 -0.060521 1 U dzz + 30 0.890243 -0.060521 1 U dyy 27 0.890243 -0.060521 1 U dxx + 33 0.753284 -0.051210 1 U dxx 36 0.753284 -0.051210 1 U dyy + 38 0.753284 -0.051210 1 U dzz 1 -0.490666 0.033357 1 U s + 5 -0.166915 0.011347 1 U s Vector 67 Occ=0.000000D+00 E=-8.536532D-01 - MO Center= 1.4D-16, -1.3D-15, 2.1D-15, r^2= 2.6D+00 + MO Center= 7.5D-15, 1.1D-15, 4.2D-16, r^2= 2.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 1.614296 -0.455334 1 U px 90 0.455334 1.614296 1 U py - 17 1.614296 -0.455334 1 U pz 139 -0.953641 0.268987 1 U fxxx - 142 -0.953641 0.268987 1 U fxyy 144 -0.953641 0.268987 1 U fxzz - 145 -0.268987 -0.953641 1 U fyyy 140 -0.268987 -0.953641 1 U fxxy - 147 -0.268987 -0.953641 1 U fyzz 74 -0.953641 0.268987 1 U fzzz + 16 0.000000 1.677303 1 U py 91 1.677303 0.000000 1 U pz + 15 -1.677303 0.000000 1 U px 71 0.000000 -0.990862 1 U fyyy + 66 0.000000 -0.990862 1 U fxxy 73 0.000000 -0.990862 1 U fyzz + 148 -0.990862 0.000000 1 U fzzz 65 0.990862 0.000000 1 U fxxx + 141 -0.990862 0.000000 1 U fxxz 146 -0.990862 0.000000 1 U fyyz Vector 68 Occ=0.000000D+00 E=-8.536532D-01 - MO Center= 1.2D-15, 1.1D-15, 4.0D-16, r^2= 2.8D+00 + MO Center= 3.5D-17, -1.4D-16, 2.0D-16, r^2= 2.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 -1.677284 0.000000 1 U px 16 0.000000 1.677284 1 U py - 91 1.677284 0.000000 1 U pz 65 0.990851 0.000000 1 U fxxx - 70 0.990851 0.000000 1 U fxzz 68 0.990851 0.000000 1 U fxyy - 71 0.000000 -0.990851 1 U fyyy 73 0.000000 -0.990851 1 U fyzz - 66 0.000000 -0.990851 1 U fxxy 141 -0.990851 0.000000 1 U fxxz + 90 1.600054 -0.503161 1 U py 89 -0.503161 -1.600054 1 U px + 17 -0.503161 -1.600054 1 U pz 147 -0.945228 0.297241 1 U fyzz + 145 -0.945228 0.297241 1 U fyyy 140 -0.945228 0.297241 1 U fxxy + 139 0.297241 0.945228 1 U fxxx 142 0.297241 0.945228 1 U fxyy + 144 0.297241 0.945228 1 U fxzz 67 0.297241 0.945228 1 U fxxz Vector 69 Occ=0.000000D+00 E=-7.842504D-01 - MO Center= 1.7D-16, -5.0D-16, -5.5D-16, r^2= 8.5D-01 + MO Center= -1.6D-15, 9.5D-16, 1.8D-15, r^2= 6.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 -0.625939 -2.200744 1 U px 17 -0.941132 1.525680 1 U pz - 90 -0.675064 1.567071 1 U py 139 0.314953 1.107346 1 U fxxx - 144 0.314953 1.107346 1 U fxzz 142 0.314953 1.107346 1 U fxyy - 74 0.473548 -0.767674 1 U fzzz 67 0.473548 -0.767674 1 U fxxz - 72 0.473548 -0.767674 1 U fyyz 145 0.339671 -0.788501 1 U fyyy + 15 -2.734740 0.186299 1 U px 91 -1.676147 0.000000 1 U pz + 65 1.376035 -0.093740 1 U fxxx 70 1.376035 -0.093740 1 U fxzz + 68 1.376035 -0.093740 1 U fxyy 16 -0.186299 -1.058592 1 U py + 148 0.843385 0.000000 1 U fzzz 141 0.843385 0.000000 1 U fxxz + 146 0.843385 0.000000 1 U fyyz 18 0.600520 -0.040909 1 U px Vector 70 Occ=0.000000D+00 E=-7.842504D-01 - MO Center= 3.6D-15, 1.8D-15, 1.6D-15, r^2= 6.2D+00 + MO Center= 7.0D-16, 5.3D-17, 2.7D-17, r^2= 1.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 -2.630456 0.329311 1 U px 16 -0.329311 -1.851662 1 U py - 65 1.323563 -0.165699 1 U fxxx 70 1.323563 -0.165699 1 U fxzz - 68 1.323563 -0.165699 1 U fxyy 71 0.165699 0.931699 1 U fyyy - 73 0.165699 0.931699 1 U fyzz 66 0.165699 0.931699 1 U fxxy - 91 -0.778794 0.000000 1 U pz 18 0.577621 -0.072313 1 U px + 16 -0.142806 -2.544229 1 U py 91 2.200963 0.000000 1 U pz + 71 0.071856 1.280177 1 U fyyy 73 0.071856 1.280177 1 U fyzz + 66 0.071856 1.280177 1 U fxxy 148 -1.107456 0.000000 1 U fzzz + 141 -1.107456 0.000000 1 U fxxz 146 -1.107456 0.000000 1 U fyyz + 19 0.031359 0.558686 1 U py 94 -0.483308 0.000000 1 U pz Vector 71 Occ=0.000000D+00 E=-7.842504D-01 - MO Center= 1.2D-15, -5.1D-16, -1.6D-15, r^2= 3.1D-01 + MO Center= 4.9D-16, -4.7D-16, -1.1D-15, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 1.264168 -1.765346 1 U py 17 0.474272 2.024671 1 U pz - 89 1.291074 -0.760503 1 U px 145 -0.636090 0.888267 1 U fyyy - 140 -0.636090 0.888267 1 U fxxy 147 -0.636090 0.888267 1 U fyzz - 74 -0.238639 -1.018751 1 U fzzz 67 -0.238639 -1.018751 1 U fxxz - 72 -0.238639 -1.018751 1 U fyyz 139 -0.649628 0.382661 1 U fxxx + 89 -0.372539 -2.185605 1 U px 90 -1.987204 -0.933193 1 U py + 17 1.305732 0.198401 1 U pz 139 0.187450 1.099728 1 U fxxx + 142 0.187450 1.099728 1 U fxyy 144 0.187450 1.099728 1 U fxzz + 145 0.999899 0.469553 1 U fyyy 147 0.999899 0.469553 1 U fyzz + 140 0.999899 0.469553 1 U fxxy 74 -0.657004 -0.099829 1 U fzzz Vector 72 Occ=0.000000D+00 E=-7.842504D-01 - MO Center= 1.7D-15, -7.9D-17, 1.3D-16, r^2= 3.9D-01 + MO Center= -1.6D-16, 2.5D-16, 1.8D-16, r^2= 3.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 2.651843 0.000000 1 U pz 16 -0.091634 -1.999490 1 U py - 148 -1.334325 0.000000 1 U fzzz 141 -1.334325 0.000000 1 U fxxz - 146 -1.334325 0.000000 1 U fyyz 71 0.046107 1.006081 1 U fyyy - 73 0.046107 1.006081 1 U fyzz 66 0.046107 1.006081 1 U fxxy - 15 0.652354 0.091634 1 U px 94 -0.582317 0.000000 1 U pz + 17 -0.655364 2.340679 1 U pz 90 0.880528 1.433139 1 U py + 89 -0.777775 -1.460151 1 U px 74 0.329759 -1.177757 1 U fzzz + 67 0.329759 -1.177757 1 U fxxz 72 0.329759 -1.177757 1 U fyyz + 145 -0.443054 -0.721111 1 U fyyy 147 -0.443054 -0.721111 1 U fyzz + 140 -0.443054 -0.721111 1 U fxxy 139 0.391352 0.734702 1 U fxxx Vector 73 Occ=0.000000D+00 E=-6.359587D-01 - MO Center= 1.9D-15, 2.7D-15, 3.0D-15, r^2= 2.8D+00 + MO Center= -9.7D-15, -2.3D-15, 7.9D-15, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -1.055463 1.211862 1 U dyz 43 0.928024 -1.065539 1 U dyz - 35 -1.023335 -0.924043 1 U dxz 41 0.899776 0.812472 1 U dxz - 112 0.745066 0.659836 1 U dzz 118 -0.655105 -0.580166 1 U dzz - 111 -0.768869 0.167861 1 U dyz 109 0.147308 0.685257 1 U dxz - 117 0.676034 -0.147593 1 U dyz 115 -0.129521 -0.602518 1 U dxz + 111 1.623463 -0.509395 1 U dyz 117 -1.427443 0.447889 1 U dyz + 109 -0.478203 -1.219330 1 U dxz 115 0.420463 1.072106 1 U dxz + 38 -0.329199 -0.947598 1 U dzz 44 0.289451 0.833183 1 U dzz + 35 0.633762 0.381881 1 U dxz 36 0.180196 0.675865 1 U dyy + 41 -0.557240 -0.335772 1 U dxz 42 -0.158438 -0.594260 1 U dyy Vector 74 Occ=0.000000D+00 E=-6.359587D-01 - MO Center= 2.7D-16, -4.3D-15, -1.0D-14, r^2= 9.6D-01 + MO Center= 7.4D-15, 9.0D-15, -5.2D-16, r^2= 2.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 1.535469 -0.408247 1 U dyz 109 -0.346587 -1.356812 1 U dxz - 117 -1.350073 0.358954 1 U dyz 115 0.304739 1.192987 1 U dxz - 38 -0.251611 -0.964093 1 U dzz 44 0.221231 0.847687 1 U dzz - 37 -0.535838 0.641722 1 U dyz 43 0.471140 -0.564239 1 U dyz - 35 -0.498456 -0.372656 1 U dxz 36 0.156636 0.571375 1 U dyy + 37 -1.168916 1.436521 1 U dyz 43 1.027778 -1.263072 1 U dyz + 108 -0.518907 0.793216 1 U dxy 110 -0.743246 -0.562607 1 U dyy + 112 0.693275 0.606308 1 U dzz 35 -0.643305 -0.650009 1 U dxz + 114 0.456253 -0.697442 1 U dxy 116 0.653505 0.494677 1 U dyy + 118 -0.609568 -0.533101 1 U dzz 41 0.565631 0.571525 1 U dxz Vector 75 Occ=0.000000D+00 E=-6.359587D-01 - MO Center= 5.0D-16, 1.7D-15, 9.5D-16, r^2= 1.3D+00 + MO Center= 1.6D-14, 7.6D-16, -4.8D-15, r^2= 2.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 1.556037 -0.907856 1 U dxy 114 -1.368158 0.798239 1 U dxy - 35 -0.571012 -0.993782 1 U dxz 41 0.502067 0.873791 1 U dxz - 107 -0.492956 -0.849940 1 U dxx 113 0.433435 0.747316 1 U dxx - 110 0.414900 0.706098 1 U dyy 116 -0.364804 -0.620842 1 U dyy - 37 0.562255 -0.336844 1 U dyz 34 0.594844 0.258593 1 U dxy + 108 0.628193 -1.523372 1 U dxy 35 -1.334447 -0.598414 1 U dxz + 114 -0.552344 1.339437 1 U dxy 41 1.173323 0.526160 1 U dxz + 107 -0.952607 -0.408869 1 U dxx 113 0.837587 0.359501 1 U dxx + 109 -0.377922 -0.569478 1 U dxz 110 0.570766 0.219324 1 U dyy + 115 0.332291 0.500718 1 U dxz 116 -0.501850 -0.192842 1 U dyy Vector 76 Occ=0.000000D+00 E=-6.359587D-01 - MO Center= -3.2D-16, -2.9D-14, -4.2D-15, r^2= 4.4D+00 + MO Center= 1.2D-14, -6.4D-15, -8.2D-15, r^2= 4.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 -1.818111 0.017706 1 U dxy 40 1.598588 -0.015568 1 U dxy - 109 -0.021691 1.056479 1 U dxz 33 0.001328 -0.958196 1 U dxx - 115 0.019072 -0.928917 1 U dxz 36 0.019034 0.859914 1 U dyy - 39 -0.001168 0.842502 1 U dxx 111 0.761632 -0.039397 1 U dyz - 42 -0.016736 -0.756086 1 U dyy 117 -0.669671 0.034640 1 U dyz + 34 1.350632 -1.266441 1 U dxy 40 -1.187554 1.113529 1 U dxy + 109 -0.895366 -0.698374 1 U dxz 115 0.787258 0.614051 1 U dxz + 33 0.720603 0.683002 1 U dxx 39 -0.633595 -0.600535 1 U dxx + 36 -0.545839 -0.667630 1 U dyy 42 0.479933 0.587019 1 U dyy + 111 -0.652258 0.371075 1 U dyz 117 0.573503 -0.326271 1 U dyz Vector 77 Occ=0.000000D+00 E=-6.197351D-01 - MO Center= 6.8D-16, -1.8D-16, 3.7D-15, r^2= 2.0D+00 + MO Center= 1.4D-17, -5.2D-18, 3.1D-16, r^2= 1.9D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -2.694522 -7.345371 1 U s 5 0.726718 1.981062 1 U s - 27 0.374294 1.020339 1 U dxx 30 0.374294 1.020339 1 U dyy - 32 0.374294 1.020339 1 U dzz 38 0.367493 1.001800 1 U dzz - 36 0.367493 1.001800 1 U dyy 33 0.367493 1.001800 1 U dxx - 3 0.311560 0.849325 1 U s 39 0.156490 0.426598 1 U dxx + 78 -7.821236 -0.186613 1 U s 79 2.109404 0.050330 1 U s + 106 1.086441 0.025922 1 U dzz 101 1.086441 0.025922 1 U dxx + 104 1.086441 0.025922 1 U dyy 110 1.066701 0.025451 1 U dyy + 107 1.066701 0.025451 1 U dxx 112 1.066701 0.025451 1 U dzz + 77 0.904347 0.021577 1 U s 118 0.454235 0.010838 1 U dzz Vector 78 Occ=0.000000D+00 E=-6.197351D-01 - MO Center= 6.1D-18, -2.1D-18, -1.1D-18, r^2= 4.3D-06 + MO Center= -9.8D-15, 8.3D-15, -2.4D-15, r^2= 1.4D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 -7.823918 0.035246 1 U s 79 2.110127 -0.009506 1 U s - 101 1.086813 -0.004896 1 U dxx 104 1.086813 -0.004896 1 U dyy - 106 1.086813 -0.004896 1 U dzz 112 1.067066 -0.004807 1 U dzz - 110 1.067066 -0.004807 1 U dyy 107 1.067066 -0.004807 1 U dxx - 77 0.904658 -0.004075 1 U s 113 0.454391 -0.002047 1 U dxx + 4 -7.121617 -3.238691 1 U s 5 1.920715 0.873482 1 U s + 32 0.989257 0.449884 1 U dzz 27 0.989257 0.449884 1 U dxx + 30 0.989257 0.449884 1 U dyy 36 0.971283 0.441709 1 U dyy + 33 0.971283 0.441709 1 U dxx 38 0.971283 0.441709 1 U dzz + 3 0.823452 0.374481 1 U s 44 0.413603 0.188094 1 U dzz Vector 79 Occ=0.000000D+00 E=-6.178045D-01 - MO Center= -1.7D-15, 3.7D-16, -5.4D-15, r^2= 1.8D+00 + MO Center= -8.3D-15, 1.6D-14, 3.0D-14, r^2= 5.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 0.476616 1.574645 1 U dyz 112 -1.386597 0.396059 1 U dzz - 43 -0.392948 -1.298221 1 U dyz 35 -1.198548 0.315502 1 U dxz - 118 1.143184 -0.326532 1 U dzz 41 0.988147 -0.260116 1 U dxz - 110 0.860189 -0.257892 1 U dyy 116 -0.709186 0.212620 1 U dyy - 31 -0.173852 -0.574374 1 U dyz 107 0.526407 -0.138167 1 U dxx + 111 -0.804324 1.530333 1 U dyz 117 0.663128 -1.261687 1 U dyz + 38 -1.231108 -0.590185 1 U dzz 44 1.014991 0.486580 1 U dzz + 36 1.010835 0.440515 1 U dyy 109 0.931884 0.376045 1 U dxz + 42 -0.833386 -0.363184 1 U dyy 115 -0.768295 -0.310031 1 U dxz + 105 0.293388 -0.558210 1 U dyz 32 0.449064 0.215278 1 U dzz Vector 80 Occ=0.000000D+00 E=-6.178045D-01 - MO Center= -2.9D-15, 1.3D-14, -3.2D-15, r^2= 6.9D+00 + MO Center= -7.2D-16, 1.2D-15, -4.9D-16, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.081490 1.664575 1 U dyz 38 -1.438183 -0.131870 1 U dzz - 117 0.067185 -1.372364 1 U dyz 109 1.211790 0.182250 1 U dxz - 44 1.185714 0.108720 1 U dzz 115 -0.999064 -0.150256 1 U dxz - 36 0.865266 0.022374 1 U dyy 42 -0.713371 -0.018446 1 U dyy - 105 0.029725 -0.607177 1 U dyz 33 0.572917 0.109496 1 U dxx + 37 -0.157621 -1.557684 1 U dyz 112 1.339699 -0.320445 1 U dzz + 43 0.129951 1.284237 1 U dyz 35 1.121715 -0.483269 1 U dxz + 118 -1.104519 0.264192 1 U dzz 110 -1.038689 0.075986 1 U dyy + 41 -0.924801 0.398432 1 U dxz 116 0.856350 -0.062647 1 U dyy + 31 0.057494 0.568187 1 U dyz 108 0.005648 -0.519694 1 U dxy Vector 81 Occ=0.000000D+00 E=-6.178045D-01 - MO Center= 1.3D-14, 1.7D-14, 6.6D-16, r^2= 2.9D+00 + MO Center= -1.5D-15, -3.4D-16, 1.0D-15, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 1.227804 -1.180691 1 U dxz 111 -1.119745 -0.981853 1 U dyz - 115 -1.012267 0.973424 1 U dxz 117 0.923177 0.809492 1 U dyz - 34 -1.123678 -0.345902 1 U dxy 35 0.151707 1.145106 1 U dxz - 40 0.926420 0.285180 1 U dxy 41 -0.125076 -0.944086 1 U dxz - 37 -0.879173 0.223903 1 U dyz 43 0.724837 -0.184598 1 U dyz + 35 1.024588 -1.128032 1 U dxz 107 -1.024797 0.920532 1 U dxx + 41 -0.844725 0.930009 1 U dxz 108 0.713031 1.025006 1 U dxy + 113 0.844897 -0.758935 1 U dxx 114 -0.587861 -0.845069 1 U dxy + 110 0.849695 -0.529342 1 U dyy 116 -0.700533 0.436418 1 U dyy + 37 0.345653 0.674384 1 U dyz 43 -0.284974 -0.555998 1 U dyz Vector 82 Occ=0.000000D+00 E=-6.178045D-01 - MO Center= 1.2D-15, -6.8D-16, 5.0D-16, r^2= 7.2D-01 + MO Center= 4.2D-15, -1.5D-14, -5.0D-15, r^2= 5.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 1.302489 -0.823674 1 U dxy 114 -1.073841 0.679080 1 U dxy - 107 0.424581 1.094305 1 U dxx 110 -0.365743 -0.937530 1 U dyy - 109 0.516251 -0.856612 1 U dxz 113 -0.350047 -0.902203 1 U dxx - 111 -0.788490 -0.451186 1 U dyz 35 -0.025489 -0.886122 1 U dxz - 116 0.301538 0.772949 1 U dyy 115 -0.425625 0.706237 1 U dxz + 34 -1.795694 0.531891 1 U dxy 40 1.480466 -0.438519 1 U dxy + 108 1.008878 -0.791385 1 U dxy 37 -0.883504 0.735782 1 U dyz + 111 -1.109102 -0.089063 1 U dyz 114 -0.831773 0.652460 1 U dxy + 35 0.598972 0.776250 1 U dxz 43 0.728408 -0.606618 1 U dyz + 117 0.914403 0.073428 1 U dyz 109 0.157129 -0.852509 1 U dxz Vector 83 Occ=0.000000D+00 E=-6.178045D-01 - MO Center= 2.0D-14, 1.8D-14, -8.0D-16, r^2= 3.6D+00 + MO Center= 3.4D-15, 1.8D-15, -9.4D-16, r^2= 3.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 1.341606 -1.493794 1 U dxy 40 -1.106092 1.231563 1 U dxy - 33 -0.579507 -1.032498 1 U dxx 36 0.593252 0.886588 1 U dyy - 39 0.477777 0.851246 1 U dxx 42 -0.489109 -0.730950 1 U dyy - 109 0.334779 -0.723390 1 U dxz 28 -0.489370 0.544882 1 U dxy - 115 -0.276010 0.596401 1 U dxz 108 -0.451097 0.353029 1 U dxy + 34 1.075466 -0.668636 1 U dxy 109 -0.321023 -1.199087 1 U dxz + 33 -0.494830 -1.137277 1 U dxx 108 0.893402 -0.562649 1 U dxy + 40 -0.886671 0.551259 1 U dxy 115 0.264669 0.988591 1 U dxz + 39 0.407964 0.937631 1 U dxx 114 -0.736568 0.463878 1 U dxy + 37 -0.790843 0.355182 1 U dyz 35 0.560063 0.587593 1 U dxz Vector 84 Occ=0.000000D+00 E=-6.178045D-01 - MO Center= 6.9D-16, 2.8D-16, -1.5D-15, r^2= 3.8D+00 + MO Center= -7.4D-15, -1.2D-14, 2.9D-15, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 -1.327474 1.360618 1 U dxy 35 -0.973095 -1.306092 1 U dxz - 114 1.094440 -1.121766 1 U dxy 37 1.232797 -0.958192 1 U dyz - 41 0.802271 1.076812 1 U dxz 43 -1.016383 0.789984 1 U dyz - 34 -0.763865 0.305395 1 U dxy 102 0.484215 -0.496304 1 U dxy - 40 0.629771 -0.251784 1 U dxy 29 0.354950 0.476415 1 U dxz + 109 1.514993 -0.875271 1 U dxz 115 -1.249041 0.721620 1 U dxz + 111 -0.631071 -1.268380 1 U dyz 108 -1.188981 -0.607771 1 U dxy + 117 0.520288 1.045720 1 U dyz 37 1.022610 0.470380 1 U dyz + 114 0.980259 0.501079 1 U dxy 34 -0.301447 -0.949639 1 U dxy + 35 0.434162 -0.864059 1 U dxz 43 -0.843094 -0.387806 1 U dyz Vector 85 Occ=0.000000D+00 E=-5.689409D-01 - MO Center= 1.8D-15, 4.7D-16, 7.9D-17, r^2= 1.2D-01 + MO Center= 1.1D-14, 6.0D-15, 1.4D-15, r^2= 5.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 -0.213108 1.432710 1 U px 17 -0.213108 1.432710 1 U pz - 90 -1.432710 -0.213108 1 U py 139 0.210420 -1.414639 1 U fxxx - 74 0.210420 -1.414639 1 U fzzz 145 1.414639 0.210420 1 U fyyy - 144 0.210420 -1.414639 1 U fxzz 142 0.210420 -1.414639 1 U fxyy - 67 0.210420 -1.414639 1 U fxxz 72 0.210420 -1.414639 1 U fyyz + 16 0.000000 -1.448464 1 U py 15 1.448464 0.000000 1 U px + 91 -1.448464 0.000000 1 U pz 71 0.000000 1.430195 1 U fyyy + 66 0.000000 1.430195 1 U fxxy 65 -1.430195 0.000000 1 U fxxx + 73 0.000000 1.430195 1 U fyzz 141 1.430195 0.000000 1 U fxxz + 148 1.430195 0.000000 1 U fzzz 68 -1.430195 0.000000 1 U fxyy Vector 86 Occ=0.000000D+00 E=-5.689409D-01 - MO Center= 2.5D-15, 5.5D-15, 1.0D-15, r^2= 5.6D+00 + MO Center= -2.0D-14, -6.5D-15, -5.6D-15, r^2= 2.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 -1.448472 0.000000 1 U px 16 0.000000 1.448472 1 U py - 91 1.448472 0.000000 1 U pz 65 1.430203 0.000000 1 U fxxx - 70 1.430203 0.000000 1 U fxzz 68 1.430203 0.000000 1 U fxyy - 71 0.000000 -1.430203 1 U fyyy 73 0.000000 -1.430203 1 U fyzz - 148 -1.430203 0.000000 1 U fzzz 141 -1.430203 0.000000 1 U fxxz + 90 1.053034 -0.994569 1 U py 89 -0.994569 -1.053034 1 U px + 17 -0.994569 -1.053034 1 U pz 139 0.982025 1.039752 1 U fxxx + 142 0.982025 1.039752 1 U fxyy 145 -1.039752 0.982025 1 U fyyy + 147 -1.039752 0.982025 1 U fyzz 144 0.982025 1.039752 1 U fxzz + 140 -1.039752 0.982025 1 U fxxy 74 0.982025 1.039752 1 U fzzz Vector 87 Occ=0.000000D+00 E=-5.486493D-01 - MO Center= 6.8D-16, -1.2D-15, 2.8D-16, r^2= 1.6D+00 + MO Center= 9.6D-17, -1.3D-16, -4.3D-18, r^2= 6.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 63 -0.006698 -1.680718 1 U fyzz 136 1.589212 -0.016246 1 U fyyz - 73 0.006250 1.568337 1 U fyzz 146 -1.482949 0.015160 1 U fyyz - 60 1.217715 0.006698 1 U fxzz 70 -1.136292 -0.006250 1 U fxzz - 58 -0.943197 0.021948 1 U fxyy 68 0.880130 -0.020480 1 U fxyy - 134 0.793950 -0.116259 1 U fxzz 137 0.110877 0.776339 1 U fyzz + 62 0.194249 1.936769 1 U fyyz 72 -0.181261 -1.807266 1 U fyyz + 137 1.682449 -0.266228 1 U fyzz 147 -1.569952 0.248427 1 U fyzz + 132 -0.073081 1.473357 1 U fxyy 142 0.068194 -1.374841 1 U fxyy + 130 0.875145 0.175352 1 U fxxy 135 -0.852531 0.030292 1 U fyyy + 140 -0.816628 -0.163627 1 U fxxy 145 0.795527 -0.028267 1 U fyyy Vector 88 Occ=0.000000D+00 E=-5.486493D-01 - MO Center= 1.2D-15, -1.2D-15, -1.9D-15, r^2= 2.4D+00 + MO Center= -9.5D-17, 5.5D-18, -3.8D-16, r^2= 4.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 134 1.432296 -0.227793 1 U fxzz 137 0.169852 1.423418 1 U fyzz - 144 -1.336525 0.212562 1 U fxzz 147 -0.158495 -1.328240 1 U fyzz - 62 -1.203489 0.135384 1 U fyyz 60 -1.139641 -0.012243 1 U fxzz - 72 1.123017 -0.126331 1 U fyyz 70 1.063439 0.011425 1 U fxzz - 131 -0.987379 -0.003422 1 U fxxz 57 -0.938296 0.162850 1 U fxxz + 57 0.454771 1.774090 1 U fxxz 67 -0.424362 -1.655465 1 U fxxz + 134 -0.477594 -1.575986 1 U fxzz 144 0.445660 1.470607 1 U fxzz + 130 -1.298552 0.325179 1 U fxxy 140 1.211724 -0.303436 1 U fxxy + 137 0.704240 -0.393650 1 U fyzz 129 0.194988 0.768160 1 U fxxx + 147 -0.657151 0.367329 1 U fyzz 139 -0.181950 -0.716797 1 U fxxx Vector 89 Occ=0.000000D+00 E=-5.486493D-01 - MO Center= -5.4D-15, 1.3D-15, -1.3D-15, r^2= 2.5D+00 + MO Center= -3.3D-15, -8.7D-18, 7.9D-16, r^2= 2.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 56 0.011186 1.792433 1 U fxxy 66 -0.010438 -1.672582 1 U fxxy - 58 1.569222 -0.011186 1 U fxyy 131 1.511623 -0.049987 1 U fxxz - 68 -1.464295 0.010438 1 U fxyy 141 -1.410548 0.046644 1 U fxxz - 60 0.908820 -0.034694 1 U fxzz 70 -0.848052 0.032374 1 U fxzz - 136 -0.841989 0.049987 1 U fyyz 55 -0.826014 0.015293 1 U fxxx + 60 1.805759 0.003998 1 U fxzz 70 -1.685017 -0.003730 1 U fxzz + 131 1.658919 0.009163 1 U fxxz 141 -1.547995 -0.008550 1 U fxxz + 63 -0.003998 -1.337860 1 U fyzz 73 0.003730 1.248404 1 U fyzz + 56 -0.011497 0.897339 1 U fxxy 66 0.010729 -0.837338 1 U fxxy + 138 -0.785905 0.000000 1 U fzzz 148 0.733355 0.000000 1 U fzzz Vector 90 Occ=0.000000D+00 E=-5.486493D-01 - MO Center= 5.0D-16, -3.9D-16, -9.6D-17, r^2= 6.7D-01 + MO Center= -4.7D-15, 4.5D-16, 4.7D-17, r^2= 2.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 130 -2.088022 0.429228 1 U fxxy 140 1.948406 -0.400528 1 U fxxy - 132 -0.394130 -1.877336 1 U fxyy 59 -1.685283 0.907056 1 U fxyz - 142 0.367776 1.751807 1 U fxyy 69 1.572596 -0.846406 1 U fxyz - 57 -0.171614 0.769210 1 U fxxz 67 0.160139 -0.717776 1 U fxxz - 129 0.064404 0.714308 1 U fxxx 137 0.577157 -0.341313 1 U fyzz + 58 1.913591 0.071462 1 U fxyy 68 -1.785638 -0.066684 1 U fxyy + 56 -0.071462 1.613192 1 U fxxy 136 -1.572033 -0.025804 1 U fyyz + 66 0.066684 -1.505326 1 U fxxy 146 1.466919 0.024079 1 U fyyz + 63 -0.001488 1.001026 1 U fyzz 73 0.001388 -0.934092 1 U fyzz + 61 0.024317 -0.871406 1 U fyyy 71 -0.022691 0.813139 1 U fyyy Vector 91 Occ=0.000000D+00 E=-5.486493D-01 - MO Center= 1.2D-15, -1.4D-15, 2.8D-16, r^2= 1.7D+00 + MO Center= 9.2D-16, -4.0D-16, -4.0D-16, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 -1.819113 2.150207 1 U fxyz 69 1.697478 -2.006432 1 U fxyz - 57 -1.026533 -1.306602 1 U fxxz 62 1.055487 1.206995 1 U fyyz - 67 0.957893 1.219236 1 U fxxz 72 -0.984912 -1.126289 1 U fyyz - 134 0.827142 0.932947 1 U fxzz 137 0.800138 -0.865748 1 U fyzz - 144 -0.771835 -0.870565 1 U fxzz 147 -0.746636 0.807860 1 U fyzz + 133 0.064541 -3.006774 1 U fxyz 143 -0.060225 2.805725 1 U fxyz + 59 0.823121 -1.398316 1 U fxyz 69 -0.768083 1.304817 1 U fxyz + 63 0.014054 -1.157755 1 U fyzz 136 1.142777 0.002866 1 U fyyz + 73 -0.013115 1.080341 1 U fyzz 146 -1.066365 -0.002674 1 U fyyz + 56 -0.047621 0.989927 1 U fxxy 131 -0.930013 -0.002866 1 U fxxz Vector 92 Occ=0.000000D+00 E=-5.486493D-01 - MO Center= -3.9D-16, 5.8D-16, 6.0D-16, r^2= 1.1D+00 + MO Center= 3.9D-15, -4.9D-16, 3.3D-15, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 -0.300069 3.374028 1 U fxyz 143 0.280005 -3.148423 1 U fxyz - 63 -0.090031 1.179759 1 U fyzz 56 0.134994 -1.171213 1 U fxxy - 136 -1.150697 -0.075044 1 U fyyz 58 -1.139303 -0.134994 1 U fxyy - 73 0.084011 -1.100874 1 U fyzz 66 -0.125968 1.092900 1 U fxxy - 146 1.073755 0.070026 1 U fyyz 68 1.063123 0.125968 1 U fxyy + 59 -1.475810 2.591376 1 U fxyz 69 1.377130 -2.418103 1 U fxyz + 133 -0.000019 -1.636315 1 U fxyz 143 0.000018 1.526902 1 U fxyz + 132 -1.033405 -0.649536 1 U fxyy 130 -0.596563 1.055177 1 U fxxy + 142 0.964306 0.606105 1 U fxyy 140 0.556674 -0.984622 1 U fxxy + 134 0.768677 0.560421 1 U fxzz 137 0.348530 -0.855764 1 U fyzz Vector 93 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= -9.5D-15, -5.9D-15, -1.4D-15, r^2= 1.7D+00 + MO Center= -3.5D-15, 3.2D-15, -3.4D-16, r^2= 2.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 63 -0.001876 -1.392743 1 U fyzz 136 -1.340228 0.001694 1 U fyyz - 73 0.001710 1.269471 1 U fyzz 146 1.221604 -0.001544 1 U fyyz - 131 -1.214596 -0.001694 1 U fxxz 60 1.162081 0.001876 1 U fxzz - 141 1.107092 0.001544 1 U fxxz 70 -1.059225 -0.001710 1 U fxzz - 58 1.015868 -0.016936 1 U fxyy 56 -0.016754 -0.963353 1 U fxxy + 56 -0.020137 -1.386283 1 U fxxy 60 1.326613 0.007017 1 U fxzz + 66 0.018354 1.263583 1 U fxxy 70 -1.209194 -0.006396 1 U fxzz + 58 1.155028 -0.029240 1 U fxyy 136 -1.142852 -0.002086 1 U fyyz + 131 -1.095358 0.002086 1 U fxxz 68 -1.052796 0.026652 1 U fxyy + 146 1.041698 0.001901 1 U fyyz 141 0.998408 -0.001901 1 U fxxz Vector 94 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= -3.0D-16, 3.2D-16, -3.8D-16, r^2= 3.3D-01 + MO Center= -8.9D-17, -4.3D-16, -2.6D-16, r^2= 4.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 62 0.561638 -1.424482 1 U fyyz 72 -0.511928 1.298401 1 U fyyz - 137 1.249266 0.481731 1 U fyzz 134 0.424881 -1.168758 1 U fxzz - 147 -1.138693 -0.439093 1 U fyzz 144 -0.387275 1.065311 1 U fxzz - 57 0.344974 -0.993542 1 U fxxz 130 0.941776 0.386156 1 U fxxy - 67 -0.314440 0.905603 1 U fxxz 140 -0.858419 -0.351978 1 U fxxy + 62 0.642250 1.067816 1 U fyyz 137 -1.064965 0.633838 1 U fyzz + 130 -1.064818 0.553433 1 U fxxy 132 0.545021 1.061967 1 U fxyy + 72 -0.585404 -0.973304 1 U fyyz 147 0.970705 -0.577737 1 U fyzz + 134 0.463570 1.001836 1 U fxzz 57 0.455158 0.998985 1 U fxxz + 140 0.970571 -0.504449 1 U fxxy 142 -0.496781 -0.967972 1 U fxyy Vector 95 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= 5.5D-16, 4.5D-16, -1.1D-15, r^2= 9.0D-01 + MO Center= 7.0D-15, 6.9D-15, 6.4D-16, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 2.027257 -1.298823 1 U fxyz 69 -1.847824 1.183864 1 U fxyz - 134 0.904200 1.924235 1 U fxzz 144 -0.824169 -1.753921 1 U fxzz - 137 1.303077 -0.813953 1 U fyzz 147 -1.187742 0.741910 1 U fyzz - 132 -0.441656 -1.260280 1 U fxyy 142 0.402565 1.148732 1 U fxyy - 57 0.254788 0.910607 1 U fxxz 67 -0.232237 -0.830009 1 U fxxz + 56 0.028703 2.018454 1 U fxxy 66 -0.026162 -1.839800 1 U fxxy + 131 -1.690307 0.013176 1 U fxxz 58 -1.555697 -0.005210 1 U fxyy + 141 1.540698 -0.012010 1 U fxxz 68 1.418002 0.004749 1 U fxyy + 60 1.227550 0.020737 1 U fxzz 70 -1.118900 -0.018901 1 U fxzz + 133 0.067825 0.925514 1 U fxyz 143 -0.061822 -0.843597 1 U fxyz Vector 96 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= -3.5D-15, -2.7D-15, -1.9D-16, r^2= 2.0D+00 + MO Center= -7.1D-15, 1.2D-15, 2.4D-15, r^2= 2.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 60 -1.935197 0.034073 1 U fxzz 131 1.913034 -0.044363 1 U fxxz - 70 1.763913 -0.031057 1 U fxzz 141 -1.743712 0.040436 1 U fxxz - 63 -0.034073 -1.189337 1 U fyzz 136 -1.167175 0.044363 1 U fyyz - 73 0.031057 1.084069 1 U fyzz 146 1.063868 -0.040436 1 U fyyz - 58 0.714080 -0.005172 1 U fxyy 56 -0.015461 -0.691917 1 U fxxy + 134 -1.967807 0.415389 1 U fxzz 144 1.793636 -0.378623 1 U fxzz + 57 -1.790500 0.383238 1 U fxxz 67 1.632023 -0.349317 1 U fxxz + 137 -0.077781 1.377284 1 U fyzz 147 0.070897 -1.255381 1 U fyzz + 62 1.199978 0.109933 1 U fyyz 72 -1.093768 -0.100203 1 U fyyz + 132 0.535053 -0.597470 1 U fxyy 142 -0.487696 0.544588 1 U fxyy Vector 97 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= 5.9D-16, -4.1D-16, 3.8D-15, r^2= 1.3D+00 + MO Center= 5.8D-16, -2.1D-15, -3.8D-15, r^2= 2.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 130 -1.714856 -1.308869 1 U fxxy 140 1.563074 1.193021 1 U fxxy - 59 1.687995 0.964903 1 U fxyz 69 -1.538591 -0.879499 1 U fxyz - 57 0.870641 -0.935936 1 U fxxz 137 1.120012 0.554641 1 U fyzz - 132 -0.826418 0.870859 1 U fxyy 67 -0.793581 0.853096 1 U fxxz - 147 -1.020879 -0.505550 1 U fyzz 142 0.753272 -0.793779 1 U fxyy + 59 3.143051 1.390469 1 U fxyz 69 -2.864859 -1.267399 1 U fxyz + 132 1.183310 -1.152289 1 U fxyy 142 -1.078575 1.050300 1 U fxyy + 62 -1.099116 1.001677 1 U fyyz 72 1.001833 -0.913018 1 U fyyz + 134 -0.401517 0.959539 1 U fxzz 49 -0.930321 -0.411569 1 U fxyz + 144 0.365979 -0.874610 1 U fxzz 137 0.569849 -0.403881 1 U fyzz Vector 98 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= -1.7D-14, -1.4D-14, 1.0D-15, r^2= 1.9D+00 + MO Center= -2.1D-15, -1.8D-15, 9.8D-15, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 56 -0.022658 -2.085696 1 U fxxy 66 0.020653 1.901091 1 U fxxy - 58 1.875141 -0.022195 1 U fxyy 68 -1.709173 0.020231 1 U fxyy - 63 0.007470 1.519040 1 U fyzz 73 -0.006809 -1.384590 1 U fyzz - 136 1.308485 -0.007007 1 U fyyz 146 -1.192671 0.006387 1 U fyyz - 46 0.006707 0.617351 1 U fxxy 55 -0.601347 0.009889 1 U fxxx + 59 1.647078 -0.916257 1 U fxyz 130 -1.883610 -0.000874 1 U fxxy + 69 -1.501295 0.835159 1 U fxyz 140 1.716892 0.000796 1 U fxxy + 137 1.438887 0.263524 1 U fyzz 147 -1.311531 -0.240200 1 U fyzz + 132 -0.459002 1.060071 1 U fxyy 57 -0.546686 -0.903575 1 U fxxz + 142 0.418376 -0.966244 1 U fxyy 67 0.498299 0.823599 1 U fxxz Vector 99 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= 2.1D-16, -1.6D-15, 7.0D-16, r^2= 9.6D-01 + MO Center= -5.6D-15, 3.5D-15, 7.6D-16, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 0.065723 -3.833640 1 U fxyz 143 -0.059906 3.494325 1 U fxyz - 136 -1.228420 -0.035094 1 U fyyz 123 -0.019454 1.134730 1 U fxyz - 146 1.119692 0.031988 1 U fyyz 58 -1.116918 -0.016045 1 U fxyy - 131 1.028324 0.035094 1 U fxxz 68 1.018059 0.014625 1 U fxyy - 141 -0.937307 -0.031988 1 U fxxz 60 0.888497 -0.002232 1 U fxzz + 136 2.074230 -0.007020 1 U fyyz 146 -1.890640 0.006399 1 U fyyz + 133 0.099132 1.453725 1 U fxyz 131 -1.443774 0.007020 1 U fxxz + 63 -0.042546 1.347367 1 U fyzz 143 -0.090358 -1.325056 1 U fxyz + 141 1.315986 -0.006399 1 U fxxz 73 0.038780 -1.228111 1 U fyzz + 58 0.928454 -0.034632 1 U fxyy 68 -0.846276 0.031567 1 U fxyy Vector 100 Occ=0.000000D+00 E=-5.344880D-01 - MO Center= 2.8D-16, -2.8D-15, 3.4D-15, r^2= 2.7D+00 + MO Center= -8.8D-16, -2.8D-15, -2.0D-16, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 0.638843 2.362864 1 U fxyz 69 -0.582299 -2.153727 1 U fxyz - 62 -1.882647 0.431543 1 U fyyz 72 1.716013 -0.393347 1 U fyyz - 57 1.613729 -0.382766 1 U fxxz 67 -1.470898 0.348887 1 U fxxz - 132 1.393351 -0.362299 1 U fxyy 142 -1.270025 0.330232 1 U fxyy - 133 0.047146 0.767582 1 U fxyz 49 -0.189093 -0.699391 1 U fxyz + 133 -0.119655 -3.472955 1 U fxyz 143 0.109064 3.165563 1 U fxyz + 63 -0.029371 1.677014 1 U fyzz 60 1.603135 0.029371 1 U fxzz + 73 0.026772 -1.528581 1 U fyzz 70 -1.461242 -0.026772 1 U fxzz + 58 -1.225669 0.056283 1 U fxyy 68 1.117185 -0.051302 1 U fxyy + 123 0.035417 1.027970 1 U fxyz 59 -0.547245 -0.305444 1 U fxyz Vector 101 Occ=0.000000D+00 E=-5.196836D-01 - MO Center= 1.8D-16, -6.1D-17, -9.0D-16, r^2= 5.3D-01 + MO Center= -1.0D-13, -2.0D-14, 9.1D-15, r^2= 1.1D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 1.015570 -4.352961 1 U pz 89 -1.301239 3.658377 1 U px - 72 -0.713423 3.057892 1 U fyyz 67 -0.713423 3.057892 1 U fxxz - 74 -0.713423 3.057892 1 U fzzz 142 0.914101 -2.569957 1 U fxyy - 144 0.914101 -2.569957 1 U fxzz 139 0.914101 -2.569957 1 U fxxx - 20 0.357988 -1.534418 1 U pz 92 -0.458686 1.289577 1 U px + 15 4.617671 -1.260935 1 U px 70 -3.243847 0.885789 1 U fxzz + 68 -3.243847 0.885789 1 U fxyy 65 -3.243847 0.885789 1 U fxxx + 16 1.260935 2.859967 1 U py 73 -0.885789 -2.009085 1 U fyzz + 66 -0.885789 -2.009085 1 U fxxy 71 -0.885789 -2.009085 1 U fyyy + 91 1.757704 0.000000 1 U pz 18 1.627728 -0.444479 1 U px Vector 102 Occ=0.000000D+00 E=-5.196836D-01 - MO Center= -3.3D-14, 2.1D-14, 1.5D-14, r^2= 1.1D+01 + MO Center= 3.9D-15, -3.0D-15, -1.9D-16, r^2= 3.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 4.850943 -0.253885 1 U px 68 -3.407717 0.178350 1 U fxyy - 70 -3.407717 0.178350 1 U fxzz 65 -3.407717 0.178350 1 U fxxx - 16 0.253885 2.717940 1 U py 91 2.133004 0.000000 1 U pz - 73 -0.178350 -1.909313 1 U fyzz 66 -0.178350 -1.909313 1 U fxxy - 71 -0.178350 -1.909313 1 U fyyy 18 1.709957 -0.089494 1 U px + 91 4.327124 0.000000 1 U pz 16 -0.471503 -3.535328 1 U py + 146 -3.039742 0.000000 1 U fyyz 141 -3.039742 0.000000 1 U fxxz + 148 -3.039742 0.000000 1 U fzzz 66 0.331224 2.483517 1 U fxxy + 73 0.331224 2.483517 1 U fyzz 71 0.331224 2.483517 1 U fyyy + 94 1.525310 0.000000 1 U pz 89 0.017217 -1.497695 1 U px Vector 103 Occ=0.000000D+00 E=-5.196836D-01 - MO Center= 3.1D-17, -2.2D-17, -4.0D-17, r^2= 7.5D-03 + MO Center= 7.1D-16, -3.5D-16, -4.7D-16, r^2= 5.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 -4.729118 -0.955412 1 U py 147 3.322136 0.671163 1 U fyzz - 140 3.322136 0.671163 1 U fxxy 145 3.322136 0.671163 1 U fyyy - 89 0.974410 -2.776616 1 U px 144 -0.684509 1.950532 1 U fxzz - 142 -0.684509 1.950532 1 U fxyy 139 -0.684509 1.950532 1 U fxxx - 17 -0.018998 -1.952502 1 U pz 93 -1.667013 -0.336783 1 U py + 89 -0.076680 4.553741 1 U px 144 0.053867 -3.198937 1 U fxzz + 142 0.053867 -3.198937 1 U fxyy 139 0.053867 -3.198937 1 U fxxx + 90 3.016342 0.245354 1 U py 147 -2.118937 -0.172357 1 U fyzz + 140 -2.118937 -0.172357 1 U fxxy 145 -2.118937 -0.172357 1 U fyyy + 92 -0.027030 1.605193 1 U px 17 -0.168673 -1.537399 1 U pz Vector 104 Occ=0.000000D+00 E=-5.196836D-01 - MO Center= -4.0D-16, -5.5D-16, -3.8D-16, r^2= 6.4D-02 + MO Center= 4.7D-16, 3.9D-17, -3.1D-15, r^2= 5.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 4.392182 0.000000 1 U pz 16 -0.123580 -4.040652 1 U py - 146 -3.085444 0.000000 1 U fyyz 141 -3.085444 0.000000 1 U fxxz - 148 -3.085444 0.000000 1 U fzzz 66 0.086813 2.838499 1 U fxxy - 73 0.086813 2.838499 1 U fyzz 71 0.086813 2.838499 1 U fyyy - 94 1.548243 0.000000 1 U pz 19 -0.043562 -1.424329 1 U py + 17 3.555085 2.925413 1 U pz 90 2.509280 -2.722847 1 U py + 67 -2.497396 -2.055060 1 U fxxz 72 -2.497396 -2.055060 1 U fyyz + 74 -2.497396 -2.055060 1 U fzzz 140 -1.762733 1.912760 1 U fxxy + 147 -1.762733 1.912760 1 U fyzz 145 -1.762733 1.912760 1 U fyyy + 20 1.253167 1.031208 1 U pz 93 0.884521 -0.959803 1 U py Vector 105 Occ=0.000000D+00 E=-4.298554D-01 - MO Center= -1.4D-16, 1.4D-16, 7.2D-16, r^2= 2.6D-02 + MO Center= 3.8D-14, 6.4D-15, -4.6D-15, r^2= 2.6D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 -20.223592 0.238553 1 U s 79 -11.855751 0.139848 1 U s - 77 6.212626 -0.073283 1 U s 116 6.204463 -0.073186 1 U dyy - 118 6.204463 -0.073186 1 U dzz 113 6.204463 -0.073186 1 U dxx - 112 5.346566 -0.063067 1 U dzz 107 5.346566 -0.063067 1 U dxx - 110 5.346566 -0.063067 1 U dyy 104 2.431960 -0.028687 1 U dyy + 4 -20.039483 2.806664 1 U s 5 -11.747820 1.645361 1 U s + 3 6.156069 -0.862199 1 U s 39 6.147979 -0.861066 1 U dxx + 42 6.147979 -0.861066 1 U dyy 44 6.147979 -0.861066 1 U dzz + 38 5.297893 -0.742005 1 U dzz 36 5.297893 -0.742005 1 U dyy + 33 5.297893 -0.742005 1 U dxx 27 2.409820 -0.337512 1 U dxx Vector 106 Occ=0.000000D+00 E=-4.298554D-01 - MO Center= -3.1D-14, -1.7D-14, 6.1D-16, r^2= 2.6D+01 + MO Center= -4.5D-18, -2.3D-18, -3.0D-17, r^2= 3.2D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -20.035153 2.764638 1 U s 5 -11.745281 1.620724 1 U s - 3 6.154738 -0.849288 1 U s 42 6.146651 -0.848172 1 U dyy - 44 6.146651 -0.848172 1 U dzz 39 6.146651 -0.848172 1 U dxx - 33 5.296748 -0.730895 1 U dxx 38 5.296748 -0.730895 1 U dzz - 36 5.296748 -0.730895 1 U dyy 27 2.409299 -0.332458 1 U dxx + 78 20.213370 -0.936964 1 U s 79 11.849758 -0.549280 1 U s + 77 -6.209486 0.287833 1 U s 113 -6.201327 0.287454 1 U dxx + 116 -6.201327 0.287454 1 U dyy 118 -6.201327 0.287454 1 U dzz + 112 -5.343864 0.247708 1 U dzz 110 -5.343864 0.247708 1 U dyy + 107 -5.343864 0.247708 1 U dxx 101 -2.430731 0.112673 1 U dxx Vector 107 Occ=0.000000D+00 E=-1.685024D-01 - MO Center= -3.2D-18, -3.2D-19, 2.4D-16, r^2= 4.5D-06 + MO Center= 5.9D-13, 5.3D-14, -1.7D-13, r^2= 1.2D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 78.630442 6.718697 1 U s 77 -24.770599 -2.116561 1 U s - 107 -22.102841 -1.888611 1 U dxx 112 -22.102841 -1.888611 1 U dzz - 110 -22.102841 -1.888611 1 U dyy 79 12.593027 1.076030 1 U s - 118 -10.549422 -0.901411 1 U dzz 116 -10.549422 -0.901411 1 U dyy - 113 -10.549422 -0.901411 1 U dxx 101 -4.468642 -0.381830 1 U dxx + 4 64.333763 -45.706204 1 U s 3 -20.266780 14.398623 1 U s + 38 -18.084077 12.847912 1 U dzz 33 -18.084077 12.847912 1 U dxx + 36 -18.084077 12.847912 1 U dyy 5 10.303348 -7.320059 1 U s + 42 -8.631314 6.132155 1 U dyy 39 -8.631314 6.132155 1 U dxx + 44 -8.631314 6.132155 1 U dzz 32 -3.656148 2.597526 1 U dzz Vector 108 Occ=0.000000D+00 E=-1.685024D-01 - MO Center= 5.0D-13, 5.2D-14, 3.4D-14, r^2= 1.1D+01 + MO Center= -4.2D-19, -3.2D-21, 2.0D-17, r^2= 3.5D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -60.717155 50.411450 1 U s 3 19.127456 -15.880896 1 U s - 33 17.067457 -14.170546 1 U dxx 36 17.067457 -14.170546 1 U dyy - 38 17.067457 -14.170546 1 U dzz 5 -9.724132 8.073625 1 U s - 44 8.146093 -6.763432 1 U dzz 42 8.146093 -6.763432 1 U dyy - 39 8.146093 -6.763432 1 U dxx 27 3.450613 -2.864930 1 U dxx + 78 78.762281 -4.938956 1 U s 77 -24.812132 1.555897 1 U s + 112 -22.139901 1.388330 1 U dzz 107 -22.139901 1.388330 1 U dxx + 110 -22.139901 1.388330 1 U dyy 79 12.614141 -0.790997 1 U s + 116 -10.567110 0.662633 1 U dyy 113 -10.567110 0.662633 1 U dxx + 118 -10.567110 0.662633 1 U dzz 101 -4.476134 0.280686 1 U dxx Vector 109 Occ=0.000000D+00 E=-1.598998D-01 - MO Center= -4.6D-13, -1.4D-16, 2.6D-15, r^2= 3.3D+00 + MO Center= 4.1D-16, 3.9D-18, 1.8D-13, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 -18.128122 0.000000 1 U px 91 18.128122 0.000000 1 U pz - 16 0.000000 18.128122 1 U py 68 8.204249 0.000000 1 U fxyy - 70 8.204249 0.000000 1 U fxzz 65 8.204249 0.000000 1 U fxxx - 146 -8.204249 0.000000 1 U fyyz 141 -8.204249 0.000000 1 U fxxz - 148 -8.204249 0.000000 1 U fzzz 66 0.000000 -8.204249 1 U fxxy + 90 17.479061 -4.808698 1 U py 17 -4.808698 -17.479061 1 U pz + 89 -4.808698 -17.479061 1 U px 72 2.176274 7.910504 1 U fyyz + 67 2.176274 7.910504 1 U fxxz 140 -7.910504 2.176274 1 U fxxy + 147 -7.910504 2.176274 1 U fyzz 74 2.176274 7.910504 1 U fzzz + 145 -7.910504 2.176274 1 U fyyy 142 2.176274 7.910504 1 U fxyy Vector 110 Occ=0.000000D+00 E=-1.598998D-01 - MO Center= -2.6D-16, 5.4D-17, -4.2D-14, r^2= 3.0D+00 + MO Center= -5.0D-13, -1.2D-16, 2.2D-18, r^2= 3.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 17.276081 5.492344 1 U px 17 17.276081 5.492344 1 U pz - 90 -5.492344 17.276081 1 U py 142 -7.818641 -2.485672 1 U fxyy - 144 -7.818641 -2.485672 1 U fxzz 139 -7.818641 -2.485672 1 U fxxx - 72 -7.818641 -2.485672 1 U fyyz 67 -7.818641 -2.485672 1 U fxxz - 74 -7.818641 -2.485672 1 U fzzz 147 2.485672 -7.818641 1 U fyzz + 91 -18.128462 0.000000 1 U pz 16 0.000000 -18.128462 1 U py + 15 18.128462 0.000000 1 U px 146 8.204403 0.000000 1 U fyyz + 141 8.204403 0.000000 1 U fxxz 148 8.204403 0.000000 1 U fzzz + 66 0.000000 8.204403 1 U fxxy 73 0.000000 8.204403 1 U fyzz + 71 0.000000 8.204403 1 U fyyy 68 -8.204403 0.000000 1 U fxyy Vector 111 Occ=0.000000D+00 E=-3.277701D-02 - MO Center= -7.2D-16, 8.8D-16, 1.5D-16, r^2= 4.9D+00 + MO Center= -8.9D-18, -1.1D-17, -2.2D-16, r^2= 5.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 28.926335 -0.294757 1 U px 91 24.936601 0.000000 1 U pz - 68 -12.574478 0.128133 1 U fxyy 70 -12.574478 0.128133 1 U fxzz - 65 -12.574478 0.128133 1 U fxxx 146 -10.840113 0.000000 1 U fyyz - 148 -10.840113 0.000000 1 U fzzz 141 -10.840113 0.000000 1 U fxxz - 55 -6.040966 0.061557 1 U fxxx 60 -6.040966 0.061557 1 U fxzz + 90 27.561460 -3.474825 1 U py 17 3.101018 26.298241 1 U pz + 140 -11.981157 1.510531 1 U fxxy 147 -11.981157 1.510531 1 U fyzz + 145 -11.981157 1.510531 1 U fyyy 72 -1.348034 -11.432027 1 U fyyz + 74 -1.348034 -11.432027 1 U fzzz 67 -1.348034 -11.432027 1 U fxxz + 135 -5.755926 0.725681 1 U fyyy 130 -5.755926 0.725681 1 U fxxy Vector 112 Occ=0.000000D+00 E=-3.277701D-02 - MO Center= 1.1D-17, 5.4D-17, -2.2D-16, r^2= 1.2D+00 + MO Center= 1.1D-15, 9.5D-17, -2.0D-17, r^2= 5.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 -17.284188 -23.735118 1 U px 17 14.444652 19.423016 1 U pz - 142 7.513556 10.317820 1 U fxyy 144 7.513556 10.317820 1 U fxzz - 139 7.513556 10.317820 1 U fxxx 72 -6.279190 -8.443319 1 U fyyz - 74 -6.279190 -8.443319 1 U fzzz 67 -6.279190 -8.443319 1 U fxxz - 129 3.609624 4.956834 1 U fxxx 134 3.609624 4.956834 1 U fxzz + 91 28.565723 0.000000 1 U pz 16 0.248886 -25.475084 1 U py + 146 -12.417717 0.000000 1 U fyyz 148 -12.417717 0.000000 1 U fzzz + 141 -12.417717 0.000000 1 U fxxz 73 -0.108192 11.074195 1 U fyzz + 66 -0.108192 11.074195 1 U fxxy 71 -0.108192 11.074195 1 U fyyy + 131 -5.965656 0.000000 1 U fxxz 138 -5.965656 0.000000 1 U fzzz Vector 113 Occ=0.000000D+00 E=-3.277701D-02 - MO Center= 3.0D-15, 6.3D-16, 8.8D-17, r^2= 8.5D-01 + MO Center= -1.5D-17, -2.8D-17, -3.5D-17, r^2= 9.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.386702 31.095831 1 U py 91 -19.007154 0.000000 1 U pz - 73 -0.168102 -13.517572 1 U fyzz 66 -0.168102 -13.517572 1 U fxxy - 71 -0.168102 -13.517572 1 U fyyy 15 12.088676 -0.386702 1 U px - 146 8.262541 0.000000 1 U fyyz 141 8.262541 0.000000 1 U fxxz - 148 8.262541 0.000000 1 U fzzz 61 -0.080759 -6.494043 1 U fyyy + 89 -23.812371 -20.355357 1 U px 17 12.638789 11.052217 1 U pz + 90 -9.303140 11.173583 1 U py 142 10.351402 8.848614 1 U fxyy + 144 10.351402 8.848614 1 U fxzz 139 10.351402 8.848614 1 U fxxx + 72 -5.494169 -4.804475 1 U fyyz 74 -5.494169 -4.804475 1 U fzzz + 67 -5.494169 -4.804475 1 U fxxz 129 4.972968 4.251006 1 U fxxx Vector 114 Occ=0.000000D+00 E=-3.277701D-02 - MO Center= 1.1D-17, -2.0D-17, -1.4D-16, r^2= 6.1D-02 + MO Center= -3.5D-14, 5.4D-16, 5.2D-16, r^2= 5.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 30.570773 -4.677217 1 U py 17 3.241971 19.664533 1 U pz - 147 -13.289326 2.033218 1 U fyzz 140 -13.289326 2.033218 1 U fxxy - 145 -13.289326 2.033218 1 U fyyy 89 1.435246 10.906240 1 U px - 72 -1.409307 -8.548308 1 U fyyz 67 -1.409307 -8.548308 1 U fxxz - 74 -1.409307 -8.548308 1 U fzzz 135 -6.384390 0.976788 1 U fyyy + 15 -31.195984 -0.549927 1 U px 16 0.549927 -18.269122 1 U py + 68 13.561109 0.239057 1 U fxyy 70 13.561109 0.239057 1 U fxzz + 65 13.561109 0.239057 1 U fxxx 91 -12.926861 0.000000 1 U pz + 73 -0.239057 7.941714 1 U fyzz 66 -0.239057 7.941714 1 U fxxy + 71 -0.239057 7.941714 1 U fyyy 55 6.514959 0.114847 1 U fxxx Vector 115 Occ=0.000000D+00 E= 8.417037D-01 - MO Center= 1.9D-13, 1.2D-15, -9.3D-16, r^2= 1.6D+00 + MO Center= -8.3D-16, -2.5D-15, -3.9D-15, r^2= 4.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 -28.433359 0.000000 1 U px 91 28.433359 0.000000 1 U pz - 16 0.000000 28.433359 1 U py 68 11.434743 0.000000 1 U fxyy - 70 11.434743 0.000000 1 U fxzz 65 11.434743 0.000000 1 U fxxx - 146 -11.434743 0.000000 1 U fyyz 141 -11.434743 0.000000 1 U fxxz - 148 -11.434743 0.000000 1 U fzzz 73 0.000000 -11.434743 1 U fyzz + 90 -24.366181 14.654251 1 U py 17 14.654251 24.366181 1 U pz + 89 14.654251 24.366181 1 U px 147 9.799089 -5.893345 1 U fyzz + 140 9.799089 -5.893345 1 U fxxy 145 9.799089 -5.893345 1 U fyyy + 72 -5.893345 -9.799089 1 U fyyz 74 -5.893345 -9.799089 1 U fzzz + 67 -5.893345 -9.799089 1 U fxxz 142 -5.893345 -9.799089 1 U fxyy --------------------------------------------- @@ -5820,17 +4488,17 @@ task sodft energy alpha 21 22 23 24 25 26 27 28 29 30 - beta 2 9 11 2 2 2 2 9 11 2 + beta 2 11 2 2 2 2 2 2 10 2 overlap 0.047 0.000 0.000 0.047 0.000 0.047 0.038 0.000 0.000 0.038 alpha 31 32 33 34 35 36 37 38 39 40 - beta 2 2 2 9 2 2 2 2 2 9 + beta 2 2 2 11 10 2 2 2 2 11 overlap 0.000 0.038 0.015 0.000 0.000 0.015 0.000 0.015 0.004 0.000 alpha 41 42 43 44 45 46 47 48 49 50 - beta 2 2 2 2 9 10 11 9 10 9 + beta 2 2 2 2 9 10 11 9 2 9 overlap 0.000 0.004 0.000 0.004 0.039 0.039 0.039 0.039 0.000 0.039 @@ -5854,7 +4522,1342 @@ task sodft energy = 0.0884 (Exact = 0.0000) - Task times cpu: 24.2s wall: 24.3s + Task times cpu: 20.4s wall: 24.7s + + + NWChem Input Module + ------------------- + + + xc_inp: hfexch multiplicative factor not found. + + NWChem DFT Module + ----------------- + + + u_sodft + + + WARNING: CD fitting not compatible with spinorbit + WARNING: disabling CD fitting + Caching 1-el integrals + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: spin polarized. + No. of atoms : 1 + No. of electrons : 8 + Alpha electrons : 4 + Beta electrons : 4 + Charge : 6 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 100 + This is a Direct SCF calculation. + AO basis - number of functions: 74 + number of shells: 17 + Convergence on energy requested: 1.00D-06 + Convergence on density requested: 1.00D-05 + Convergence on gradient requested: 1.00D-05 + + XC Information + -------------- + Hartree-Fock (Exact) Exchange 1.000 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 100 iters 100 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-10 + + + =============================== + Performing SODFT calculations + =============================== + + + Non-variational initial energy + ------------------------------ + + Total energy = 0.000000 + 1-e energy = 0.000000 + 2-e energy = 0.000000 + HOMO = -7.055316 + LUMO = -6.909803 + + + --------------------------------------------- + Total Density - Mulliken Population Analysis + --------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 U 14 8.00 -0.97 2.92 0.62 0.02 0.00 -1.02 8.01 -1.24 -2.21 -0.01 -0.52 -0.07 -0.01 0.00 0.64 1.40 0.43 + + -------------------------------------------- + Spin Density - Mulliken Population Analysis + -------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 U 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + Time prior to 1st pass: 27.7 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 16.37 16368852 + Stack Space remaining (MW): 16.34 16337988 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls=0.0,diis 1 -43.4343286855 -4.34D+01 7.36D-02 7.34D+00 28.9 + 7.36D-02 7.34D+00 + d= 0,ls=0.0,diis 2 -44.3396674401 -9.05D-01 7.32D-03 4.77D-02 32.9 + 7.32D-03 4.77D-02 + d= 0,ls=0.0,diis 3 -44.3467002447 -7.03D-03 8.63D-04 3.40D-04 37.5 + 8.63D-04 3.40D-04 + d= 0,ls=0.0,diis 4 -44.3467672083 -6.70D-05 2.42D-05 8.54D-07 41.8 + 2.42D-05 8.54D-07 + d= 0,ls=0.0,diis 5 -44.3467674111 -2.03D-07 6.52D-07 8.06D-10 46.5 + 6.52D-07 8.06D-10 + + + Total DFT energy = -44.346767411289 + One electron energy = -58.781867491831 + Coulomb energy = 17.915909159842 + Exchange-Corr. energy = -3.480809079300 + Nuclear repulsion energy = 0.000000000000 + + Numeric. integr. density = 0.000000000000 + + Total iterative time = 21.9s + + + + DFT Final Molecular Orbital Analysis + ------------------------------------ + + Vector 2 Occ=1.000000D+00 E=-4.698670D+00 + MO Center= 8.3D-17, 3.1D-17, 5.2D-17, r^2= 6.6D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 2 -0.120856 1.190778 1 U s 1 -0.088618 0.873144 1 U s + 3 -0.051095 0.503426 1 U s + + Vector 3 Occ=1.000000D+00 E=-3.884032D+00 + MO Center= 1.3D-16, -9.0D-17, 6.6D-17, r^2= 2.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 16 0.000000 0.681275 1 U py 91 0.681275 0.000000 1 U pz + 15 -0.681275 0.000000 1 U px 10 0.000000 -0.613703 1 U py + 85 -0.613703 0.000000 1 U pz 9 0.613703 0.000000 1 U px + 73 0.000000 -0.269814 1 U fyzz 71 0.000000 -0.269814 1 U fyyy + 66 0.000000 -0.269814 1 U fxxy 141 -0.269814 0.000000 1 U fxxz + + Vector 4 Occ=1.000000D+00 E=-3.884032D+00 + MO Center= -1.3D-16, -1.2D-17, -3.4D-16, r^2= 2.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 90 -0.079556 0.676614 1 U py 17 0.676614 0.079556 1 U pz + 89 0.676614 0.079556 1 U px 84 0.071665 -0.609504 1 U py + 11 -0.609504 -0.071665 1 U pz 83 -0.609504 -0.071665 1 U px + 147 0.031508 -0.267968 1 U fyzz 140 0.031508 -0.267968 1 U fxxy + 145 0.031508 -0.267968 1 U fyyy 67 -0.267968 -0.031508 1 U fxxz + + Vector 5 Occ=1.000000D+00 E=-3.186566D+00 + MO Center= -2.3D-17, -3.5D-16, -1.1D-16, r^2= 2.6D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 10 0.345119 0.190795 1 U py 84 0.350519 -0.135776 1 U py + 9 0.147646 -0.345119 1 U px 13 0.250228 0.138335 1 U py + 87 0.254143 -0.098444 1 U py 12 0.107050 -0.250228 1 U px + 16 0.188853 0.104405 1 U py 83 0.071791 0.200498 1 U px + 90 0.191807 -0.074298 1 U py 15 0.080793 -0.188853 1 U px + + Vector 6 Occ=1.000000D+00 E=-3.186566D+00 + MO Center= 9.8D-17, -6.0D-16, -1.2D-16, r^2= 2.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 84 0.408969 -0.149804 1 U py 11 0.183499 0.264981 1 U pz + 10 -0.274406 -0.163942 1 U py 87 0.296522 -0.108615 1 U py + 9 -0.132790 0.274406 1 U px 90 0.223792 -0.081974 1 U py + 14 0.133046 0.192124 1 U pz 13 -0.198958 -0.118866 1 U py + 12 -0.096279 0.198958 1 U px 17 0.100413 0.145000 1 U pz + + Vector 7 Occ=1.000000D+00 E=-3.186566D+00 + MO Center= -4.0D-16, -1.2D-16, -2.4D-16, r^2= 2.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 85 0.497450 0.000000 1 U pz 88 0.360675 0.000000 1 U pz + 9 0.287420 -0.077807 1 U px 91 0.272210 0.000000 1 U pz + 83 -0.198050 -0.172063 1 U px 11 0.196847 0.123848 1 U pz + 10 0.077807 -0.210030 1 U py 12 0.208394 -0.056414 1 U px + 82 0.200518 0.000000 1 U pz 86 -0.143595 -0.124754 1 U px + + Vector 8 Occ=1.000000D+00 E=-3.186566D+00 + MO Center= 1.1D-16, 2.2D-17, -5.0D-16, r^2= 2.4D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 83 0.340843 0.297987 1 U px 11 -0.334900 -0.210446 1 U pz + 86 0.247127 0.216055 1 U px 85 0.301216 0.000000 1 U pz + 14 -0.242819 -0.152584 1 U pz 89 0.186512 0.163061 1 U px + 88 0.218396 0.000000 1 U pz 17 -0.183261 -0.115158 1 U pz + 80 0.137391 0.120116 1 U px 10 -0.050679 -0.174927 1 U py + + Vector 9 Occ=0.000000D+00 E=-2.348152D+00 + MO Center= -9.6D-17, -3.6D-17, -3.8D-18, r^2= 4.2D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 47 0.421682 -1.035168 1 U fxxz 124 -0.282869 1.065908 1 U fxzz + 123 0.168192 0.933707 1 U fxyz 120 0.733295 0.421937 1 U fxxy + 127 -0.825516 -0.005498 1 U fyzz 126 -0.578558 -0.057672 1 U fyyz + 121 0.574948 0.057672 1 U fxxz 119 0.210905 -0.442116 1 U fxxx + 54 -0.072092 0.472856 1 U fzzz 122 -0.349845 0.260439 1 U fxyy + + Vector 10 Occ=0.000000D+00 E=-2.348152D+00 + MO Center= -2.7D-17, 2.6D-17, 5.7D-17, r^2= 6.1D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 123 0.857406 -1.024277 1 U fxyz 120 0.026234 1.150004 1 U fxxy + 122 -1.097086 0.045067 1 U fxyy 49 -0.368842 0.983162 1 U fxyz + 121 -0.458229 -0.651721 1 U fxxz 126 0.434281 0.651721 1 U fyyz + 50 -0.399323 -0.432170 1 U fxzz 53 0.432170 -0.367392 1 U fyzz + 47 0.320103 -0.207981 1 U fxxz 119 0.367527 -0.058554 1 U fxxx + + Vector 11 Occ=0.000000D+00 E=-2.348152D+00 + MO Center= 5.2D-17, 2.6D-16, -1.8D-16, r^2= 1.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 123 -1.484819 0.065302 1 U fxyz 49 -1.036796 -0.800613 1 U fxyz + 52 -0.900217 0.782645 1 U fyyz 127 0.727388 0.793859 1 U fyzz + 48 0.224710 -0.719094 1 U fxyy 46 0.719094 0.221198 1 U fxxy + 47 0.313826 -0.339137 1 U fxxz 53 -0.430895 0.098712 1 U fyzz + 50 0.084663 0.430895 1 U fxzz 126 -0.201837 -0.334829 1 U fyyz + + Vector 12 Occ=0.000000D+00 E=-2.348152D+00 + MO Center= 3.0D-17, -5.1D-17, -1.6D-16, r^2= 1.9D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 50 -1.260369 -0.089292 1 U fxzz 121 -1.167128 -0.074760 1 U fxxz + 53 0.089292 1.014225 1 U fyzz 49 -0.462962 -0.666456 1 U fxyz + 46 -0.132887 -0.734500 1 U fxxy 128 0.568649 0.000000 1 U fzzz + 126 -0.538818 0.074760 1 U fyyz 45 0.475407 -0.014532 1 U fxxx + 124 -0.265684 0.283237 1 U fxzz 47 0.250883 -0.268216 1 U fxxz + + Vector 13 Occ=0.000000D+00 E=-2.348152D+00 + MO Center= 2.0D-16, -1.2D-16, 2.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 49 -0.957345 -1.125274 1 U fxyz 126 1.053183 0.166830 1 U fyyz + 53 0.152043 -0.887862 1 U fyzz 48 -0.879657 0.107683 1 U fxyy + 124 -0.490696 0.617284 1 U fxzz 47 0.428374 -0.563962 1 U fxxz + 122 0.475609 -0.348186 1 U fxyy 46 -0.107683 -0.561768 1 U fxxy + 51 -0.014787 0.483210 1 U fyyy 120 -0.205165 -0.408257 1 U fxxy + + Vector 14 Occ=0.000000D+00 E=-2.348152D+00 + MO Center= 2.9D-16, 3.9D-16, 6.8D-17, r^2= 1.9D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 123 -0.785103 -0.778282 1 U fxyz 48 0.569990 -0.833700 1 U fxyy + 46 0.833700 0.525297 1 U fxxy 52 0.813901 -0.278848 1 U fyyz + 49 -0.772879 0.364956 1 U fxyz 122 0.540552 -0.589564 1 U fxyy + 127 -0.323699 -0.667128 1 U fyzz 124 -0.100233 0.724116 1 U fxzz + 47 -0.238380 -0.507013 1 U fxxz 120 -0.327611 -0.348712 1 U fxxy + + Vector 15 Occ=0.000000D+00 E=-2.073249D+00 + MO Center= 3.8D-17, -3.2D-17, -3.3D-16, r^2= 7.3D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 47 0.399860 1.204387 1 U fxxz 120 0.855895 -0.792936 1 U fxxy + 49 -0.897296 0.631263 1 U fxyz 127 -0.820182 0.627356 1 U fyzz + 124 0.084228 0.755739 1 U fxzz 122 -0.477304 -0.407247 1 U fxyy + 54 -0.237195 -0.525307 1 U fzzz 52 0.311724 0.371534 1 U fyyz + 123 -0.113029 -0.245942 1 U fxyz 126 -0.201443 -0.067343 1 U fyyz + + Vector 16 Occ=0.000000D+00 E=-2.073249D+00 + MO Center= -7.7D-17, 3.0D-16, 1.6D-16, r^2= 2.7D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 123 0.497834 1.167585 1 U fxyz 49 -1.033706 0.644731 1 U fxyz + 52 -1.002216 -0.281776 1 U fyyz 50 -0.950619 0.375061 1 U fxzz + 53 -0.375061 -0.883129 1 U fyzz 127 -0.235077 -0.679851 1 U fyzz + 48 0.471806 -0.241795 1 U fxyy 122 -0.074013 0.427049 1 U fxyy + 120 0.089804 -0.396379 1 U fxxy 124 -0.024314 -0.405131 1 U fxzz + + Vector 17 Occ=0.000000D+00 E=-2.073249D+00 + MO Center= -1.5D-16, -6.4D-16, -8.6D-16, r^2= 1.1D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 124 -0.673484 -1.300552 1 U fxzz 49 -1.119831 0.632033 1 U fxyz + 127 -0.586794 0.957446 1 U fyzz 47 -0.357467 -0.740636 1 U fxxz + 52 0.641429 0.026879 1 U fyyz 121 0.311831 0.316075 1 U fxxz + 119 0.171340 0.355536 1 U fxxx 120 0.325973 -0.156552 1 U fxxy + 46 0.043287 -0.330959 1 U fxxy 126 -0.104027 -0.316075 1 U fyyz + + Vector 18 Occ=0.000000D+00 E=-2.073249D+00 + MO Center= 8.8D-17, -5.2D-17, -7.3D-16, r^2= 8.5D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 121 -1.386189 0.039492 1 U fxxz 123 -0.045638 1.357986 1 U fxyz + 46 -0.072406 1.307050 1 U fxxy 50 0.707196 -0.062311 1 U fxzz + 48 -0.628057 -0.049587 1 U fxyy 49 -0.426228 0.343239 1 U fxyz + 53 0.062311 -0.471518 1 U fyzz 120 0.058200 -0.397852 1 U fxxy + 128 0.392904 0.000000 1 U fzzz 124 -0.292422 -0.224298 1 U fxzz + + Vector 19 Occ=0.000000D+00 E=-2.073249D+00 + MO Center= -3.3D-16, 3.7D-16, 5.2D-16, r^2= 4.7D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 126 1.662994 0.001868 1 U fyyz 53 0.040575 1.261562 1 U fyzz + 123 -0.084885 0.802865 1 U fxyz 48 0.566731 -0.005308 1 U fxyy + 128 -0.512950 0.000000 1 U fzzz 49 -0.392213 0.257953 1 U fxyz + 120 -0.073590 -0.408209 1 U fxxy 122 -0.279233 0.269696 1 U fxyy + 51 0.002392 -0.365421 1 U fyyy 52 -0.148356 -0.256496 1 U fyyz + + Vector 20 Occ=0.000000D+00 E=-2.073249D+00 + MO Center= 7.5D-16, 3.4D-16, 6.9D-18, r^2= 1.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 123 -0.239867 -1.335254 1 U fxyz 122 -0.969990 0.288443 1 U fxyy + 120 -0.271468 -0.947291 1 U fxxy 50 0.882978 -0.221029 1 U fxzz + 46 -0.048406 -0.661182 1 U fxxy 127 -0.043560 -0.546074 1 U fyzz + 52 -0.523375 0.026585 1 U fyyz 125 0.105009 0.497788 1 U fyyy + 126 -0.397494 -0.101095 1 U fyyz 119 0.383524 -0.006630 1 U fxxx + + Vector 21 Occ=0.000000D+00 E=-2.073249D+00 + MO Center= -1.1D-15, 3.0D-16, -5.2D-16, r^2= 2.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 48 -1.253179 0.018929 1 U fxyy 46 -0.060088 0.969043 1 U fxxy + 121 0.926596 0.063745 1 U fxxz 50 -0.642461 -0.142762 1 U fxzz + 45 0.631880 0.041278 1 U fxxx 123 -0.158035 -0.568270 1 U fxyz + 122 -0.538179 -0.148138 1 U fxyy 49 0.434962 -0.236887 1 U fxyz + 120 -0.069343 -0.419736 1 U fxxy 47 -0.070540 -0.409774 1 U fxxz + + Vector 22 Occ=0.000000D+00 E=-2.073249D+00 + MO Center= -6.2D-17, 1.3D-16, -8.3D-16, r^2= 1.6D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 49 1.001008 1.447546 1 U fxyz 123 -1.261997 0.397753 1 U fxyz + 52 -0.830932 0.617931 1 U fyyz 122 0.584311 -0.847472 1 U fxyy + 48 0.223850 0.762964 1 U fxyy 47 0.482041 -0.558557 1 U fxxz + 50 -0.047910 -0.530909 1 U fxzz 53 0.530909 -0.041087 1 U fyzz + 120 0.346968 -0.139462 1 U fxxy 119 -0.114193 0.301841 1 U fxxx + + Vector 23 Occ=0.000000D+00 E=-1.867535D+00 + MO Center= 2.5D-16, 6.9D-16, 7.6D-16, r^2= 1.6D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 105 -0.533647 -0.167773 1 U dyz 99 -0.357636 -0.112437 1 U dyz + 103 -0.051550 0.358200 1 U dxz 102 0.019177 0.310084 1 U dxy + 32 -0.073108 0.297282 1 U dzz 29 0.248075 -0.080254 1 U dxz + 30 0.094665 -0.236365 1 U dyy 97 -0.034548 0.240056 1 U dxz + 28 0.175447 0.116222 1 U dxy 96 0.012852 0.207810 1 U dxy + + Vector 24 Occ=0.000000D+00 E=-1.867535D+00 + MO Center= 1.3D-17, -5.7D-16, -1.3D-16, r^2= 1.1D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 31 0.095123 -0.573239 1 U dyz 102 0.004591 -0.434711 1 U dxy + 25 0.063749 -0.384170 1 U dyz 104 0.335983 0.033238 1 U dyy + 96 0.003077 -0.291332 1 U dxy 106 -0.237256 -0.061885 1 U dzz + 28 0.236228 -0.036133 1 U dxy 98 0.225167 0.022275 1 U dyy + 105 -0.217129 -0.003774 1 U dyz 29 0.138528 0.090533 1 U dxz + + Vector 25 Occ=0.000000D+00 E=-1.867535D+00 + MO Center= -3.3D-16, -1.6D-16, 4.7D-16, r^2= 4.4D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 28 0.481160 -0.277749 1 U dxy 103 -0.250096 -0.459184 1 U dxz + 22 0.322461 -0.186140 1 U dxy 27 0.175948 0.313448 1 U dxx + 97 -0.167607 -0.307733 1 U dxz 21 0.117916 0.210064 1 U dxx + 102 0.005269 0.219248 1 U dxy 30 -0.101801 -0.167712 1 U dyy + 32 -0.074147 -0.145736 1 U dzz + + Vector 26 Occ=0.000000D+00 E=-1.867535D+00 + MO Center= -2.7D-15, 4.3D-17, 4.0D-18, r^2= 4.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 29 0.571070 -0.091643 1 U dxz 23 0.382716 -0.061417 1 U dxz + 102 0.133479 0.297897 1 U dxy 101 0.289656 -0.075041 1 U dxx + 106 -0.281414 0.016602 1 U dzz 105 0.273294 0.064409 1 U dyz + 31 0.041836 -0.273173 1 U dyz 96 0.089454 0.199643 1 U dxy + 95 0.194120 -0.050290 1 U dxx 100 -0.188596 0.011126 1 U dzz + + Vector 27 Occ=0.000000D+00 E=-1.772454D+00 + MO Center= 4.0D-17, -3.3D-16, 5.0D-17, r^2= 4.7D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 102 0.479619 0.354809 1 U dxy 29 -0.271961 0.499878 1 U dxz + 31 -0.443674 -0.182440 1 U dyz 96 0.239652 0.177287 1 U dxy + 23 -0.135891 0.249774 1 U dxz 105 -0.238665 -0.048507 1 U dyz + 25 -0.221691 -0.091160 1 U dyz 28 -0.032137 0.225292 1 U dxy + 30 -0.136899 0.103264 1 U dyy 27 0.164772 0.039889 1 U dxx + + Vector 28 Occ=0.000000D+00 E=-1.772454D+00 + MO Center= 6.4D-16, -7.4D-16, 1.3D-15, r^2= 4.1D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 103 -0.525312 -0.518907 1 U dxz 28 -0.418561 0.134526 1 U dxy + 105 -0.215779 0.338456 1 U dyz 97 -0.262483 -0.259282 1 U dxz + 31 -0.161061 -0.195817 1 U dyz 22 -0.209142 0.067219 1 U dxy + 27 -0.195393 -0.050173 1 U dxx 99 -0.107818 0.169116 1 U dyz + 32 0.093428 0.151564 1 U dzz + + Vector 29 Occ=0.000000D+00 E=-1.772454D+00 + MO Center= 6.5D-16, 1.4D-15, 7.3D-16, r^2= 2.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 105 -0.635277 0.066455 1 U dyz 28 -0.099405 0.345664 1 U dxy + 99 -0.317429 0.033206 1 U dyz 29 0.190349 -0.246255 1 U dxz + 30 -0.139604 0.267936 1 U dyy 31 0.262950 0.134776 1 U dyz + 32 0.032834 -0.286614 1 U dzz 102 -0.266549 0.006503 1 U dxy + 22 -0.049670 0.172718 1 U dxy 23 0.095112 -0.123046 1 U dxz + + Vector 30 Occ=0.000000D+00 E=-1.772454D+00 + MO Center= 1.5D-16, 1.3D-16, 1.1D-15, r^2= 4.1D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 28 0.255548 -0.396346 1 U dxy 31 -0.132123 -0.376796 1 U dyz + 103 -0.132521 0.260529 1 U dxz 32 0.154968 -0.218447 1 U dzz + 27 -0.264434 0.002491 1 U dxx 106 0.261255 -0.016570 1 U dzz + 105 -0.176364 -0.177415 1 U dyz 30 0.109465 0.215956 1 U dyy + 22 0.127690 -0.198042 1 U dxy 104 -0.227146 0.046651 1 U dyy + + Vector 31 Occ=0.000000D+00 E=-1.772454D+00 + MO Center= 2.1D-15, -1.3D-16, -8.4D-16, r^2= 3.1D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 29 -0.484854 -0.070784 1 U dxz 101 0.468662 0.063155 1 U dxx + 102 0.055527 -0.452471 1 U dxy 106 -0.281224 -0.045755 1 U dzz + 23 -0.242267 -0.035369 1 U dxz 95 0.234177 0.031557 1 U dxx + 96 0.027745 -0.226086 1 U dxy 104 -0.187438 -0.017401 1 U dyy + 105 -0.162022 -0.014996 1 U dyz + + Vector 32 Occ=0.000000D+00 E=-1.772454D+00 + MO Center= -6.5D-16, 8.0D-17, 6.9D-16, r^2= 3.8D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 31 -0.019663 -0.427346 1 U dyz 28 -0.080112 0.355747 1 U dxy + 104 -0.354092 0.036597 1 U dyy 27 0.298450 0.050858 1 U dxx + 106 0.285974 -0.039118 1 U dzz 102 -0.053531 -0.280838 1 U dxy + 103 0.241153 0.021604 1 U dxz 25 -0.009825 -0.213532 1 U dyz + 30 -0.159934 -0.094493 1 U dyy 22 -0.040030 0.177756 1 U dxy + + Vector 33 Occ=0.000000D+00 E=-1.633928D+00 + MO Center= 1.9D-18, -2.0D-18, 2.9D-17, r^2= 2.0D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 77 -0.806064 0.019641 1 U s 75 -0.699248 0.017038 1 U s + 76 -0.619043 0.015084 1 U s 106 0.521344 -0.012703 1 U dzz + 104 0.521344 -0.012703 1 U dyy 101 0.521344 -0.012703 1 U dxx + 78 -0.497937 0.012133 1 U s 107 0.309263 -0.007536 1 U dxx + 110 0.309263 -0.007536 1 U dyy 112 0.309263 -0.007536 1 U dzz + + Vector 34 Occ=0.000000D+00 E=-1.633928D+00 + MO Center= -8.6D-16, 4.0D-16, 5.4D-16, r^2= 1.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 3 0.641284 0.488752 1 U s 1 0.556305 0.423985 1 U s + 2 0.492495 0.375353 1 U s 32 -0.414769 -0.316114 1 U dzz + 30 -0.414769 -0.316114 1 U dyy 27 -0.414769 -0.316114 1 U dxx + 4 0.396147 0.301922 1 U s 33 -0.246042 -0.187520 1 U dxx + 36 -0.246042 -0.187520 1 U dyy 38 -0.246042 -0.187520 1 U dzz + + Vector 35 Occ=0.000000D+00 E=-1.434052D+00 + MO Center= -1.7D-15, -2.1D-16, -1.1D-15, r^2= 5.2D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 17 0.936709 0.907368 1 U pz 90 -0.907368 0.936709 1 U py + 89 0.936709 0.907368 1 U px 84 0.355662 -0.367163 1 U py + 11 -0.367163 -0.355662 1 U pz 83 -0.367163 -0.355662 1 U px + 74 -0.308555 -0.298890 1 U fzzz 67 -0.308555 -0.298890 1 U fxxz + 72 -0.308555 -0.298890 1 U fyyz 145 0.298890 -0.308555 1 U fyyy + + Vector 36 Occ=0.000000D+00 E=-1.434052D+00 + MO Center= 1.8D-15, -5.4D-17, 3.3D-17, r^2= 1.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 91 1.304124 0.000000 1 U pz 15 -1.304124 0.000000 1 U px + 16 0.000000 1.304124 1 U py 10 0.000000 -0.511179 1 U py + 85 -0.511179 0.000000 1 U pz 9 0.511179 0.000000 1 U px + 146 -0.429583 0.000000 1 U fyyz 148 -0.429583 0.000000 1 U fzzz + 141 -0.429583 0.000000 1 U fxxz 70 0.429583 0.000000 1 U fxzz + + Vector 37 Occ=0.000000D+00 E=-1.285216D+00 + MO Center= -6.6D-17, 1.2D-16, 5.6D-17, r^2= 4.5D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 90 0.739284 -0.742626 1 U py 17 0.443478 0.440970 1 U pz + 84 -0.325561 0.327033 1 U py 89 0.299148 0.298313 1 U px + 87 -0.216435 0.217414 1 U py 11 -0.195296 -0.194192 1 U pz + 145 -0.143081 0.143728 1 U fyyy 140 -0.143081 0.143728 1 U fxxy + 147 -0.143081 0.143728 1 U fyzz 137 0.137188 -0.137808 1 U fyzz + + Vector 38 Occ=0.000000D+00 E=-1.285216D+00 + MO Center= 2.0D-15, -1.0D-15, 3.4D-16, r^2= 2.2D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 16 -0.000983 -1.028718 1 U py 91 0.714608 0.000000 1 U pz + 10 0.000433 0.453021 1 U py 85 -0.314695 0.000000 1 U pz + 15 -0.314110 0.000983 1 U px 13 0.000288 0.301171 1 U py + 88 -0.209211 0.000000 1 U pz 71 0.000190 0.199098 1 U fyyy + 73 0.000190 0.199098 1 U fyzz 66 0.000190 0.199098 1 U fxxy + + Vector 39 Occ=0.000000D+00 E=-1.285216D+00 + MO Center= 1.0D-16, -2.7D-17, 4.7D-17, r^2= 1.4D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 89 -0.284403 -0.923244 1 U px 17 0.250302 0.811133 1 U pz + 83 0.125244 0.406573 1 U px 11 -0.110227 -0.357202 1 U pz + 86 0.083263 0.270292 1 U px 14 -0.073279 -0.237470 1 U pz + 144 0.055043 0.178685 1 U fxzz 142 0.055043 0.178685 1 U fxyy + 139 0.055043 0.178685 1 U fxxx 134 -0.052776 -0.171325 1 U fxzz + + Vector 40 Occ=0.000000D+00 E=-1.285216D+00 + MO Center= 7.4D-15, -3.0D-15, 1.2D-15, r^2= 2.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 15 1.006513 -0.000925 1 U px 91 0.775313 0.000000 1 U pz + 9 -0.443242 0.000407 1 U px 85 -0.341428 0.000000 1 U pz + 12 -0.294670 0.000271 1 U px 16 0.000925 0.231200 1 U py + 88 -0.226983 0.000000 1 U pz 70 -0.194800 0.000179 1 U fxzz + 68 -0.194800 0.000179 1 U fxyy 65 -0.194800 0.000179 1 U fxxx + + Vector 41 Occ=0.000000D+00 E=-9.957587D-01 + MO Center= -7.7D-14, 3.9D-14, 5.8D-14, r^2= 2.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 34 0.865816 0.711414 1 U dxy 111 -0.666044 -0.406497 1 U dyz + 36 0.372637 -0.510620 1 U dyy 28 -0.456824 -0.375358 1 U dxy + 33 -0.338777 0.355196 1 U dxx 105 0.351420 0.214477 1 U dyz + 109 0.304917 -0.199772 1 U dxz 30 -0.196612 0.269415 1 U dyy + 22 -0.223422 -0.183579 1 U dxy 40 0.218323 0.179390 1 U dxy + + Vector 42 Occ=0.000000D+00 E=-9.957587D-01 + MO Center= -2.5D-14, 1.1D-14, 9.0D-15, r^2= 4.5D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 108 -0.203895 -1.009649 1 U dxy 37 -0.106591 -0.538550 1 U dyz + 102 0.107580 0.532714 1 U dxy 109 -0.017841 0.535273 1 U dxz + 110 0.516066 -0.103495 1 U dyy 107 -0.493583 0.100400 1 U dxx + 35 -0.471099 0.097305 1 U dxz 111 -0.352567 0.095290 1 U dyz + 38 0.025816 0.295947 1 U dzz 31 0.056240 0.284151 1 U dyz + + Vector 43 Occ=0.000000D+00 E=-9.957587D-01 + MO Center= -6.2D-16, 2.0D-15, 7.7D-15, r^2= 2.0D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 109 0.092621 0.970355 1 U dxz 111 -0.772237 0.144149 1 U dyz + 38 0.078923 0.580864 1 U dzz 108 0.144658 0.528481 1 U dxy + 103 -0.048869 -0.511982 1 U dxz 105 0.407450 -0.076056 1 U dyz + 33 -0.013698 -0.389491 1 U dxx 32 -0.041642 -0.306477 1 U dzz + 37 0.069955 0.281876 1 U dyz 102 -0.076325 -0.278839 1 U dxy + + Vector 44 Occ=0.000000D+00 E=-9.957587D-01 + MO Center= 1.6D-14, 1.5D-14, 1.3D-14, r^2= 1.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 35 -0.889117 -0.497561 1 U dxz 37 -0.477744 0.863444 1 U dyz + 112 0.584187 0.325102 1 U dzz 29 0.469119 0.262525 1 U dxz + 31 0.252069 -0.455573 1 U dyz 106 -0.308230 -0.171531 1 U dzz + 107 -0.304930 -0.172460 1 U dxx 110 -0.279257 -0.152642 1 U dyy + 23 0.229435 0.128395 1 U dxz 41 -0.224199 -0.125465 1 U dxz + + Vector 45 Occ=0.000000D+00 E=-9.922824D-01 + MO Center= 1.8D-14, 4.4D-14, -6.0D-14, r^2= 1.2D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 62 0.010709 -0.838206 1 U fyyz 72 0.009454 -0.739954 1 U fyyz + 132 0.006470 -0.663744 1 U fxyy 142 0.005712 -0.585941 1 U fxyy + 137 -0.583256 -0.017637 1 U fyzz 130 -0.543207 0.004753 1 U fxxy + 147 -0.514888 -0.015570 1 U fyzz 140 -0.479533 0.004196 1 U fxxy + 57 0.022960 0.476594 1 U fxxz 52 -0.005653 0.442491 1 U fyyz + + Vector 46 Occ=0.000000D+00 E=-9.922824D-01 + MO Center= 8.1D-15, -1.3D-14, -8.7D-15, r^2= 7.1D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 136 0.904189 0.003025 1 U fyyz 146 0.798202 0.002671 1 U fyyz + 63 -0.001460 -0.746960 1 U fyzz 73 -0.001289 -0.659403 1 U fyzz + 58 -0.608347 -0.014917 1 U fxyy 68 -0.537038 -0.013169 1 U fxyy + 126 -0.477324 -0.001597 1 U fyyz 53 0.000771 0.394322 1 U fyzz + 56 0.014917 -0.387442 1 U fxxy 133 -0.013352 -0.380086 1 U fxyz + + Vector 47 Occ=0.000000D+00 E=-9.922824D-01 + MO Center= 1.2D-14, -2.3D-14, -1.1D-14, r^2= 6.6D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 59 0.413333 -1.022545 1 U fxyz 69 0.364883 -0.902685 1 U fxyz + 130 0.293613 -0.733255 1 U fxxy 137 -0.275351 0.663715 1 U fyzz + 140 0.259197 -0.647305 1 U fxxy 147 -0.243075 0.585916 1 U fyzz + 49 -0.218200 0.539804 1 U fxyz 132 0.530263 0.208634 1 U fxyy + 142 0.468107 0.184179 1 U fxyy 62 -0.437543 -0.184284 1 U fyyz + + Vector 48 Occ=0.000000D+00 E=-9.922824D-01 + MO Center= 5.4D-14, -1.2D-14, 4.7D-15, r^2= 1.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 133 0.076598 -1.097673 1 U fxyz 143 0.067619 -0.969006 1 U fxyz + 56 -0.051766 0.889132 1 U fxxy 66 -0.045698 0.784910 1 U fxxy + 58 0.718010 0.051766 1 U fxyy 68 0.633846 0.045698 1 U fxyy + 63 0.018037 -0.583083 1 U fyzz 123 -0.040436 0.579464 1 U fxyz + 73 0.015923 -0.514736 1 U fyzz 46 0.027327 -0.469375 1 U fxxy + + Vector 49 Occ=0.000000D+00 E=-9.922824D-01 + MO Center= -6.4D-14, -3.8D-14, -1.4D-14, r^2= 9.6D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 59 -0.779806 0.573605 1 U fxyz 134 0.554460 0.774650 1 U fxzz + 69 -0.688399 0.506368 1 U fxyz 144 0.489467 0.683848 1 U fxzz + 57 -0.489697 -0.665927 1 U fxxz 67 -0.432296 -0.587869 1 U fxxz + 49 0.411662 -0.302807 1 U fxyz 124 -0.292701 -0.408940 1 U fxzz + 47 0.258512 0.351545 1 U fxxz 132 -0.226191 -0.345852 1 U fxyy + + Vector 50 Occ=0.000000D+00 E=-9.922824D-01 + MO Center= 1.1D-14, -6.9D-15, -4.0D-15, r^2= 1.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 133 0.042902 -1.001429 1 U fxyz 60 -0.953834 -0.012940 1 U fxzz + 131 -0.918851 -0.010899 1 U fxxz 143 0.037873 -0.884044 1 U fxyz + 70 -0.842028 -0.011423 1 U fxzz 141 -0.811145 -0.009621 1 U fxxz + 123 -0.022648 0.528657 1 U fxyz 50 0.503532 0.006831 1 U fxzz + 121 0.485064 0.005754 1 U fxxz 138 0.275720 0.000000 1 U fzzz + + Vector 51 Occ=0.000000D+00 E=-9.804433D-01 + MO Center= 6.6D-16, -1.6D-14, -1.4D-15, r^2= 7.1D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 147 0.450275 -0.575440 1 U fyzz 137 0.449149 -0.574001 1 U fyzz + 72 -0.561560 -0.448360 1 U fyyz 62 -0.560156 -0.447239 1 U fyyz + 142 -0.424384 -0.355152 1 U fxyy 132 -0.423323 -0.354264 1 U fxyy + 140 0.353237 -0.410504 1 U fxxy 130 0.352354 -0.409477 1 U fxxy + 127 -0.272231 0.347904 1 U fyzz 52 0.339513 0.271073 1 U fyyz + + Vector 52 Occ=0.000000D+00 E=-9.804433D-01 + MO Center= 5.0D-15, 3.5D-15, 1.0D-15, r^2= 5.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 73 -0.000349 -0.875114 1 U fyzz 63 -0.000348 -0.872926 1 U fyzz + 146 -0.709057 -0.001106 1 U fyyz 136 -0.707284 -0.001103 1 U fyyz + 53 0.000211 0.529083 1 U fyzz 68 0.489294 -0.011624 1 U fxyy + 58 0.488071 -0.011595 1 U fxyy 126 0.428687 0.000669 1 U fyyz + 71 0.003506 0.399450 1 U fyyy 61 0.003497 0.398452 1 U fyyy + + Vector 53 Occ=0.000000D+00 E=-9.804433D-01 + MO Center= -2.6D-15, 1.4D-15, -7.5D-17, r^2= 2.7D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 69 0.293824 0.878411 1 U fxyz 59 0.293089 0.876215 1 U fxyz + 140 -0.611851 -0.550949 1 U fxxy 130 -0.610321 -0.549571 1 U fxxy + 147 0.538547 0.451200 1 U fyzz 137 0.537200 0.450072 1 U fyzz + 49 -0.177642 -0.531077 1 U fxyz 120 0.369918 0.333097 1 U fxxy + 142 -0.111743 0.464939 1 U fxyy 132 -0.111464 0.463776 1 U fxyy + + Vector 54 Occ=0.000000D+00 E=-9.804433D-01 + MO Center= -1.7D-14, -1.3D-15, 3.6D-15, r^2= 1.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 69 0.515949 -0.942137 1 U fxyz 59 0.514659 -0.939781 1 U fxyz + 49 -0.311937 0.569605 1 U fxyz 67 -0.611353 -0.193410 1 U fxxz + 57 -0.609825 -0.192926 1 U fxxz 142 -0.509785 0.000755 1 U fxyy + 132 -0.508510 0.000754 1 U fxyy 72 0.472061 -0.000369 1 U fyyz + 62 0.470880 -0.000369 1 U fyyz 68 -0.418949 0.090903 1 U fxyy + + Vector 55 Occ=0.000000D+00 E=-9.804433D-01 + MO Center= 1.9D-14, -7.5D-15, -1.3D-15, r^2= 1.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 143 -0.236952 -0.784640 1 U fxyz 133 -0.236360 -0.782678 1 U fxyz + 68 -0.628160 0.160243 1 U fxyy 58 -0.626589 0.159843 1 U fxyy + 146 -0.619776 0.160358 1 U fyyz 136 -0.618226 0.159957 1 U fyyz + 69 -0.325188 0.492388 1 U fxyz 59 -0.324375 0.491156 1 U fxyz + 141 0.525088 -0.160358 1 U fxxz 131 0.523775 -0.159957 1 U fxxz + + Vector 56 Occ=0.000000D+00 E=-9.804433D-01 + MO Center= -9.4D-15, 1.3D-14, -3.0D-15, r^2= 6.0D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 66 0.017550 -0.881168 1 U fxxy 56 0.017506 -0.878964 1 U fxxy + 143 -0.036538 -0.828119 1 U fxyz 133 -0.036447 -0.826048 1 U fxyz + 141 0.732179 -0.044720 1 U fxxz 131 0.730348 -0.044608 1 U fxxz + 46 -0.010610 0.532743 1 U fxxy 123 0.022090 0.500670 1 U fxyz + 68 0.467108 0.035819 1 U fxyy 58 0.465940 0.035729 1 U fxyy + + Vector 57 Occ=0.000000D+00 E=-9.804433D-01 + MO Center= -3.2D-15, -5.4D-16, 1.9D-14, r^2= 2.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 143 0.023472 -1.079509 1 U fxyz 133 0.023413 -1.076809 1 U fxyz + 70 0.992125 0.015425 1 U fxzz 60 0.989644 0.015386 1 U fxzz + 123 -0.014191 0.652658 1 U fxyz 50 -0.599827 -0.009326 1 U fxzz + 141 -0.452370 -0.003689 1 U fxxz 131 -0.451239 -0.003680 1 U fxxz + 66 0.021937 -0.325135 1 U fxxy 56 0.021883 -0.324322 1 U fxxy + + Vector 58 Occ=0.000000D+00 E=-9.804433D-01 + MO Center= -1.2D-14, -6.5D-15, 1.9D-14, r^2= 1.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 144 0.979279 -0.119152 1 U fxzz 134 0.976830 -0.118855 1 U fxzz + 67 0.661434 -0.081792 1 U fxxz 57 0.659780 -0.081588 1 U fxxz + 69 -0.074721 -0.635689 1 U fxyz 59 -0.074534 -0.634100 1 U fxyz + 124 -0.592060 0.072038 1 U fxzz 142 -0.484260 0.070377 1 U fxyy + 132 -0.483049 0.070201 1 U fxyy 47 -0.399895 0.049451 1 U fxxz + + Vector 59 Occ=0.000000D+00 E=-9.648166D-01 + MO Center= -2.6D-16, -7.4D-15, -4.0D-15, r^2= 2.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 37 0.992903 0.101375 1 U dyz 35 0.087322 -0.989796 1 U dxz + 108 -0.954853 -0.107364 1 U dxy 31 -0.641670 -0.065514 1 U dyz + 29 -0.056433 0.639662 1 U dxz 102 0.617079 0.069384 1 U dxy + 43 0.359187 0.036673 1 U dyz 41 0.031589 -0.358063 1 U dxz + 114 -0.345422 -0.038839 1 U dxy 25 -0.237075 -0.024205 1 U dyz + + Vector 60 Occ=0.000000D+00 E=-9.648166D-01 + MO Center= 7.6D-15, -1.2D-14, -1.7D-14, r^2= 1.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 34 0.684971 0.777227 1 U dxy 111 0.851647 0.128057 1 U dyz + 109 -0.222972 0.717791 1 U dxz 28 -0.442667 -0.502288 1 U dxy + 105 -0.550382 -0.082757 1 U dyz 103 0.144097 -0.463876 1 U dxz + 40 0.247791 0.281165 1 U dxy 36 -0.324585 -0.083338 1 U dyy + 117 0.308087 0.046325 1 U dyz 33 0.277128 0.016410 1 U dxx + + Vector 61 Occ=0.000000D+00 E=-9.648166D-01 + MO Center= 2.7D-15, -5.9D-16, 4.8D-15, r^2= 2.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 34 0.393963 -0.500036 1 U dxy 108 -0.305122 0.494082 1 U dxy + 33 -0.464972 -0.151245 1 U dxx 36 0.470278 0.125059 1 U dyy + 111 0.143844 0.440520 1 U dyz 109 -0.429908 0.091474 1 U dxz + 110 0.351099 0.231001 1 U dyy 107 -0.349970 -0.225567 1 U dxx + 28 -0.254601 0.323151 1 U dxy 102 0.197187 -0.319303 1 U dxy + + Vector 62 Occ=0.000000D+00 E=-9.648166D-01 + MO Center= -1.8D-15, -7.1D-15, 6.0D-16, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 108 -0.302736 0.608445 1 U dxy 111 -0.392294 -0.427890 1 U dyz + 109 0.402496 -0.325368 1 U dxz 110 0.460580 0.220940 1 U dyy + 34 -0.454633 0.229194 1 U dxy 107 -0.428506 -0.216629 1 U dxx + 102 0.195645 -0.393211 1 U dxy 105 0.253523 0.276526 1 U dyz + 37 -0.139144 0.312715 1 U dyz 103 -0.260115 0.210271 1 U dxz + + Vector 63 Occ=0.000000D+00 E=-9.648166D-01 + MO Center= -2.9D-15, -1.7D-15, -3.8D-15, r^2= 7.4D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 109 0.306520 0.795861 1 U dxz 38 -0.346683 -0.673672 1 U dzz + 111 -0.551483 0.386847 1 U dyz 103 -0.198090 -0.514330 1 U dxz + 32 0.224046 0.435364 1 U dzz 105 0.356399 -0.250002 1 U dyz + 33 0.179298 0.363516 1 U dxx 36 0.167386 0.310156 1 U dyy + 115 0.110885 0.287906 1 U dxz 44 -0.125414 -0.243703 1 U dzz + + Vector 64 Occ=0.000000D+00 E=-9.648166D-01 + MO Center= 2.2D-14, 5.4D-15, -1.0D-14, r^2= 1.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 35 -0.785504 -0.032032 1 U dxz 112 -0.759661 -0.039255 1 U dzz + 37 -0.046479 0.733818 1 U dyz 29 0.507637 0.020701 1 U dxz + 106 0.490936 0.025369 1 U dzz 31 0.030038 -0.474235 1 U dyz + 107 0.411193 0.028559 1 U dxx 110 0.348468 0.010696 1 U dyy + 41 -0.284159 -0.011588 1 U dxz 118 -0.274810 -0.014201 1 U dzz + + Vector 65 Occ=0.000000D+00 E=-9.430484D-01 + MO Center= -6.0D-16, 3.3D-16, -1.9D-15, r^2= 1.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 78 -3.907420 -0.015724 1 U s 106 0.884622 0.003560 1 U dzz + 101 0.884622 0.003560 1 U dxx 104 0.884622 0.003560 1 U dyy + 110 0.748528 0.003012 1 U dyy 107 0.748528 0.003012 1 U dxx + 112 0.748528 0.003012 1 U dzz 4 -0.534268 -0.018289 1 U s + 75 -0.487568 -0.001962 1 U s 79 -0.165861 -0.000667 1 U s + + Vector 66 Occ=0.000000D+00 E=-9.430484D-01 + MO Center= -1.8D-15, 6.1D-15, -6.0D-15, r^2= 7.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 4 -3.907064 -0.055002 1 U s 32 0.884541 0.012452 1 U dzz + 30 0.884541 0.012452 1 U dyy 27 0.884541 0.012452 1 U dxx + 33 0.748460 0.010537 1 U dxx 36 0.748460 0.010537 1 U dyy + 38 0.748460 0.010537 1 U dzz 78 0.534511 -0.008616 1 U s + 1 -0.487524 -0.006863 1 U s 5 -0.165846 -0.002335 1 U s + + Vector 67 Occ=0.000000D+00 E=-8.536532D-01 + MO Center= -1.4D-16, 2.1D-16, 5.2D-15, r^2= 1.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 89 -1.380943 -0.952004 1 U px 17 -1.380943 -0.952004 1 U pz + 90 0.952004 -1.380943 1 U py 139 0.815789 0.562394 1 U fxxx + 142 0.815789 0.562394 1 U fxyy 144 0.815789 0.562394 1 U fxzz + 67 0.815789 0.562394 1 U fxxz 74 0.815789 0.562394 1 U fzzz + 72 0.815789 0.562394 1 U fyyz 145 -0.562394 0.815789 1 U fyyy + + Vector 68 Occ=0.000000D+00 E=-8.536532D-01 + MO Center= 7.5D-15, 1.1D-15, 3.7D-16, r^2= 2.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 91 1.677294 0.000000 1 U pz 16 0.000000 1.677294 1 U py + 15 -1.677294 0.000000 1 U px 148 -0.990857 0.000000 1 U fzzz + 141 -0.990857 0.000000 1 U fxxz 146 -0.990857 0.000000 1 U fyyz + 71 0.000000 -0.990857 1 U fyyy 66 0.000000 -0.990857 1 U fxxy + 73 0.000000 -0.990857 1 U fyzz 70 0.990857 0.000000 1 U fxzz + + Vector 69 Occ=0.000000D+00 E=-7.842504D-01 + MO Center= -4.8D-16, 3.9D-16, 1.5D-15, r^2= 5.2D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 89 -1.303829 2.411588 1 U px 17 0.723544 -1.427036 1 U pz + 139 0.656046 -1.213436 1 U fxxx 142 0.656046 -1.213436 1 U fxyy + 144 0.656046 -1.213436 1 U fxzz 90 0.984552 0.580285 1 U py + 67 -0.364065 0.718040 1 U fxxz 74 -0.364065 0.718040 1 U fzzz + 72 -0.364065 0.718040 1 U fyyz 92 0.286307 -0.529559 1 U px + + Vector 70 Occ=0.000000D+00 E=-7.842504D-01 + MO Center= -1.4D-15, 8.5D-16, 4.9D-16, r^2= 5.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 15 2.407149 -0.254914 1 U px 91 2.311707 0.000000 1 U pz + 65 -1.211202 0.128265 1 U fxxx 70 -1.211202 0.128265 1 U fxzz + 68 -1.211202 0.128265 1 U fxyy 148 -1.163179 0.000000 1 U fzzz + 141 -1.163179 0.000000 1 U fxxz 146 -1.163179 0.000000 1 U fyyz + 18 -0.528585 0.055976 1 U px 94 -0.507627 0.000000 1 U pz + + Vector 71 Occ=0.000000D+00 E=-7.842504D-01 + MO Center= 2.9D-16, 1.8D-16, -2.1D-16, r^2= 2.6D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 90 -2.432144 -0.631992 1 U py 17 0.512031 -2.166437 1 U pz + 145 1.223779 0.317999 1 U fyyy 140 1.223779 0.317999 1 U fxxy + 147 1.223779 0.317999 1 U fyzz 67 -0.257638 1.090083 1 U fxxz + 74 -0.257638 1.090083 1 U fzzz 72 -0.257638 1.090083 1 U fyyz + 93 0.534073 0.138779 1 U py 20 -0.112437 0.475727 1 U pz + + Vector 72 Occ=0.000000D+00 E=-7.842504D-01 + MO Center= 2.0D-15, 1.2D-15, 1.1D-16, r^2= 1.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 16 -0.412424 -2.719070 1 U py 91 1.480929 0.000000 1 U pz + 71 0.207519 1.368151 1 U fyyy 66 0.207519 1.368151 1 U fxxy + 73 0.207519 1.368151 1 U fyzz 15 -1.238141 0.412424 1 U px + 148 -0.745157 0.000000 1 U fzzz 141 -0.745157 0.000000 1 U fxxz + 146 -0.745157 0.000000 1 U fyyz 65 0.622994 -0.207519 1 U fxxx + + Vector 73 Occ=0.000000D+00 E=-6.359587D-01 + MO Center= -5.5D-16, 6.8D-16, 1.6D-15, r^2= 1.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 108 -0.922610 1.307075 1 U dxy 114 0.811212 -1.149256 1 U dxy + 37 -0.649827 0.832244 1 U dyz 109 0.222094 0.988568 1 U dxz + 43 0.571365 -0.731757 1 U dyz 115 -0.195278 -0.869206 1 U dxz + 110 -0.713106 -0.524146 1 U dyy 116 0.627004 0.460859 1 U dyy + 34 -0.756803 0.076626 1 U dxy 107 0.593969 0.398464 1 U dxx + + Vector 74 Occ=0.000000D+00 E=-6.359587D-01 + MO Center= 1.0D-14, -1.5D-14, -5.2D-15, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 111 1.740522 -0.716728 1 U dyz 117 -1.530368 0.630188 1 U dyz + 109 -0.424649 -1.007904 1 U dxz 38 -0.380459 -0.916142 1 U dzz + 115 0.373376 0.886208 1 U dxz 36 0.336269 0.824380 1 U dyy + 44 0.334521 0.805525 1 U dzz 34 -0.732618 0.292079 1 U dxy + 42 -0.295667 -0.724843 1 U dyy 40 0.644160 -0.256812 1 U dxy + + Vector 75 Occ=0.000000D+00 E=-6.359587D-01 + MO Center= 4.4D-15, -4.4D-15, 5.9D-16, r^2= 3.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 34 -1.360396 0.201300 1 U dxy 37 0.739095 -1.034721 1 U dyz + 40 1.196138 -0.176995 1 U dxy 109 0.138066 1.115017 1 U dxz + 43 -0.649855 0.909787 1 U dyz 115 -0.121396 -0.980388 1 U dxz + 33 -0.113122 -0.825138 1 U dxx 39 0.099463 0.725509 1 U dxx + 108 0.444948 -0.522733 1 U dxy 110 0.519152 0.394681 1 U dyy + + Vector 76 Occ=0.000000D+00 E=-6.359587D-01 + MO Center= -4.3D-15, -1.5D-14, 1.3D-14, r^2= 4.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 35 -1.485539 -0.916203 1 U dxz 41 1.306172 0.805578 1 U dxz + 37 -0.536885 0.849682 1 U dyz 112 0.778407 0.484362 1 U dzz + 43 0.472060 -0.747089 1 U dyz 107 -0.707132 -0.431840 1 U dxx + 34 -0.815049 0.116264 1 U dxy 118 -0.684420 -0.425879 1 U dzz + 108 0.379318 -0.635857 1 U dxy 113 0.621751 0.379699 1 U dxx + + Vector 77 Occ=0.000000D+00 E=-6.197351D-01 + MO Center= 8.7D-16, 1.4D-14, 7.5D-14, r^2= 8.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 4 5.508289 5.549512 1 U s 5 -1.485597 -1.496715 1 U s + 27 -0.765152 -0.770878 1 U dxx 30 -0.765152 -0.770878 1 U dyy + 32 -0.765152 -0.770878 1 U dzz 38 -0.751249 -0.756871 1 U dzz + 36 -0.751249 -0.756871 1 U dyy 33 -0.751249 -0.756871 1 U dxx + 3 -0.636908 -0.641674 1 U s 39 -0.319906 -0.322300 1 U dxx + + Vector 78 Occ=0.000000D+00 E=-6.197351D-01 + MO Center= 1.1D-16, 3.2D-16, 1.0D-15, r^2= 1.0D-02 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 78 -7.794863 0.615176 1 U s 79 2.102291 -0.165914 1 U s + 104 1.082777 -0.085453 1 U dyy 106 1.082777 -0.085453 1 U dzz + 101 1.082777 -0.085453 1 U dxx 107 1.063104 -0.083901 1 U dxx + 112 1.063104 -0.083901 1 U dzz 110 1.063104 -0.083901 1 U dyy + 77 0.901298 -0.071131 1 U s 116 0.452704 -0.035728 1 U dyy + + Vector 79 Occ=0.000000D+00 E=-6.178045D-01 + MO Center= 5.8D-15, 2.1D-14, -2.7D-14, r^2= 6.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 111 -0.354204 1.716284 1 U dyz 117 0.292025 -1.414995 1 U dyz + 38 -1.211274 -0.019911 1 U dzz 36 1.204780 -0.012315 1 U dyy + 44 0.998638 0.016415 1 U dzz 42 -0.993285 0.010154 1 U dyy + 34 -0.378835 -0.693277 1 U dxy 109 0.706263 -0.314383 1 U dxz + 40 0.312332 0.571574 1 U dxy 105 0.129201 -0.626038 1 U dyz + + Vector 80 Occ=0.000000D+00 E=-6.178045D-01 + MO Center= -2.1D-15, 7.9D-16, 6.6D-16, r^2= 8.6D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 37 -0.380823 1.438370 1 U dyz 110 1.338179 0.318671 1 U dyy + 108 -0.256519 1.237988 1 U dxy 43 0.313971 -1.185869 1 U dyz + 116 -1.103266 -0.262730 1 U dyy 114 0.211488 -1.020663 1 U dxy + 107 -0.816075 -0.175762 1 U dxx 113 0.672816 0.144907 1 U dxx + 31 0.138911 -0.524665 1 U dyz 112 -0.522104 -0.142910 1 U dzz + + Vector 81 Occ=0.000000D+00 E=-6.178045D-01 + MO Center= 3.0D-14, 3.0D-14, 9.8D-15, r^2= 5.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 34 -1.012656 1.023846 1 U dxy 33 1.100202 0.507342 1 U dxx + 40 0.834888 -0.844113 1 U dxy 109 1.176558 0.002028 1 U dxz + 39 -0.907065 -0.418280 1 U dxx 115 -0.970017 -0.001672 1 U dxz + 35 -0.708876 0.545154 1 U dxz 36 -0.722100 -0.284571 1 U dyy + 41 0.584435 -0.449454 1 U dxz 42 0.595338 0.234616 1 U dyy + + Vector 82 Occ=0.000000D+00 E=-6.178045D-01 + MO Center= 1.5D-14, 1.8D-14, -2.0D-14, r^2= 3.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 109 1.020273 1.379591 1 U dxz 115 -0.841167 -1.137408 1 U dxz + 34 1.231557 0.289179 1 U dxy 111 1.239603 0.077951 1 U dyz + 37 0.414965 -0.962087 1 U dyz 40 -1.015361 -0.238415 1 U dxy + 117 -1.021994 -0.064267 1 U dyz 43 -0.342119 0.793196 1 U dyz + 35 0.174571 -0.697813 1 U dxz 33 0.654726 0.074017 1 U dxx + + Vector 83 Occ=0.000000D+00 E=-6.178045D-01 + MO Center= -8.1D-16, 1.6D-15, 2.4D-15, r^2= 3.7D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 108 -1.694636 0.809345 1 U dxy 37 1.546771 -0.687729 1 U dyz + 114 1.397148 -0.667267 1 U dxy 43 -1.275240 0.567000 1 U dyz + 34 -0.922682 -0.509438 1 U dxy 35 -0.349247 -0.822293 1 U dxz + 40 0.760708 0.420008 1 U dxy 111 -0.765101 -0.411917 1 U dyz + 109 0.387774 -0.755161 1 U dxz 41 0.287938 0.677942 1 U dxz + + Vector 84 Occ=0.000000D+00 E=-6.178045D-01 + MO Center= -1.0D-15, 3.7D-15, 3.5D-15, r^2= 5.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 35 -1.937588 0.549495 1 U dxz 41 1.597451 -0.453032 1 U dxz + 112 -0.931611 0.483540 1 U dzz 34 0.976124 -0.092410 1 U dxy + 118 0.768070 -0.398656 1 U dzz 107 0.684643 -0.441133 1 U dxx + 40 -0.804769 0.076188 1 U dxy 111 0.716959 0.247434 1 U dyz + 29 0.706762 -0.200436 1 U dxz 113 -0.564456 0.363693 1 U dxx + + Vector 85 Occ=0.000000D+00 E=-5.689409D-01 + MO Center= -9.8D-15, -6.6D-15, -4.6D-14, r^2= 4.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 17 1.287194 -0.664210 1 U pz 89 1.287194 -0.664210 1 U px + 90 0.664210 1.287194 1 U py 67 -1.270959 0.655833 1 U fxxz + 74 -1.270959 0.655833 1 U fzzz 139 -1.270959 0.655833 1 U fxxx + 72 -1.270959 0.655833 1 U fyyz 145 -0.655833 -1.270959 1 U fyyy + 142 -1.270959 0.655833 1 U fxyy 140 -0.655833 -1.270959 1 U fxxy + + Vector 86 Occ=0.000000D+00 E=-5.689409D-01 + MO Center= 1.1D-14, 5.3D-15, 8.0D-16, r^2= 5.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 91 -1.448462 0.000000 1 U pz 16 0.000000 -1.448462 1 U py + 15 1.448462 0.000000 1 U px 148 1.430193 0.000000 1 U fzzz + 141 1.430193 0.000000 1 U fxxz 71 0.000000 1.430193 1 U fyyy + 66 0.000000 1.430193 1 U fxxy 65 -1.430193 0.000000 1 U fxxx + 146 1.430193 0.000000 1 U fyyz 70 -1.430193 0.000000 1 U fxzz + + Vector 87 Occ=0.000000D+00 E=-5.486493D-01 + MO Center= 9.0D-16, 4.4D-16, -1.3D-16, r^2= 2.7D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 130 1.938276 0.563240 1 U fxxy 140 -1.808673 -0.525579 1 U fxxy + 132 -0.488319 1.736282 1 U fxyy 142 0.455667 -1.620185 1 U fxyy + 57 0.485378 -1.216963 1 U fxxz 67 -0.452923 1.135591 1 U fxxz + 129 0.262155 -0.788810 1 U fxxx 139 -0.244626 0.736066 1 U fxxx + 59 0.697148 0.004482 1 U fxyz 134 -0.298145 0.630147 1 U fxzz + + Vector 88 Occ=0.000000D+00 E=-5.486493D-01 + MO Center= -1.1D-14, -1.9D-16, 3.7D-17, r^2= 2.5D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 131 -1.756848 0.001568 1 U fxxz 56 0.004771 -1.698317 1 U fxxy + 141 1.639376 -0.001463 1 U fxxz 66 -0.004452 1.584758 1 U fxxy + 60 -1.437884 0.002368 1 U fxzz 70 1.341739 -0.002210 1 U fxzz + 58 -1.153490 -0.004771 1 U fxyy 68 1.076361 0.004452 1 U fxyy + 55 0.863791 0.000801 1 U fxxx 65 -0.806034 -0.000747 1 U fxxx + + Vector 89 Occ=0.000000D+00 E=-5.486493D-01 + MO Center= -8.3D-16, -5.4D-16, -1.6D-16, r^2= 1.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 136 -1.874774 0.014155 1 U fyyz 63 0.008856 1.771413 1 U fyzz + 146 1.749416 -0.013208 1 U fyyz 73 -0.008264 -1.652967 1 U fyzz + 58 1.323089 -0.007038 1 U fxyy 68 -1.234621 0.006568 1 U fxyy + 60 -1.013007 -0.008856 1 U fxzz 70 0.945272 0.008264 1 U fxzz + 61 -0.005298 -0.799466 1 U fyyy 71 0.004944 0.746009 1 U fyyy + + Vector 90 Occ=0.000000D+00 E=-5.486493D-01 + MO Center= -5.2D-16, 5.8D-17, 8.0D-17, r^2= 5.4D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 137 1.865128 0.720172 1 U fyzz 147 -1.740416 -0.672017 1 U fyzz + 62 -0.667972 1.664674 1 U fyyz 72 0.623308 -1.553366 1 U fyyz + 134 0.406591 -1.173470 1 U fxzz 144 -0.379404 1.095006 1 U fxzz + 64 0.281691 -0.759650 1 U fzzz 74 -0.262855 0.708855 1 U fzzz + 59 -0.678745 -0.293082 1 U fxyz 69 0.633360 0.273485 1 U fxyz + + Vector 91 Occ=0.000000D+00 E=-5.486493D-01 + MO Center= -4.4D-15, -3.7D-15, 4.3D-16, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 133 -0.080929 -3.371584 1 U fxyz 143 0.075518 3.146142 1 U fxyz + 60 -1.262403 0.028668 1 U fxzz 131 -1.227366 0.031206 1 U fxxz + 70 1.177992 -0.026751 1 U fxzz 58 1.159357 -0.021056 1 U fxyy + 141 1.145298 -0.029119 1 U fxxz 56 0.021056 1.089971 1 U fxxy + 68 -1.081836 0.019648 1 U fxyy 136 1.019209 -0.031206 1 U fyyz + + Vector 92 Occ=0.000000D+00 E=-5.486493D-01 + MO Center= -1.4D-16, -1.6D-15, 1.9D-15, r^2= 1.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 59 -2.219245 2.343313 1 U fxyz 69 2.070855 -2.186627 1 U fxyz + 134 1.129918 1.143510 1 U fxzz 57 -1.087902 -1.160158 1 U fxxz + 144 -1.054365 -1.067049 1 U fxzz 67 1.015159 1.082584 1 U fxxz + 132 -0.771477 -0.588713 1 U fxyy 142 0.719892 0.549349 1 U fxyy + 49 0.619668 -0.654311 1 U fxyz 62 0.603415 0.655306 1 U fyyz + + Vector 93 Occ=0.000000D+00 E=-5.344880D-01 + MO Center= -1.2D-14, 1.5D-15, 1.5D-15, r^2= 2.2D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 58 1.377106 -0.013810 1 U fxyy 56 -0.018200 -1.356798 1 U fxxy + 68 -1.255218 0.012588 1 U fxyy 66 0.016589 1.236708 1 U fxxy + 131 -1.132147 -0.003767 1 U fxxz 60 1.111839 -0.000623 1 U fxzz + 63 0.000623 -1.061217 1 U fyzz 136 -1.040909 0.003767 1 U fyyz + 141 1.031940 0.003434 1 U fxxz 70 -1.013430 0.000568 1 U fxzz + + Vector 94 Occ=0.000000D+00 E=-5.344880D-01 + MO Center= 3.0D-15, 1.5D-15, 3.1D-15, r^2= 8.5D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 132 1.311262 -0.578732 1 U fxyy 130 0.369285 1.334654 1 U fxxy + 142 -1.195203 0.527509 1 U fxyy 140 -0.336600 -1.216523 1 U fxxy + 137 0.946237 0.727808 1 U fyzz 147 -0.862485 -0.663390 1 U fyzz + 57 0.767339 -0.744640 1 U fxxz 62 0.751199 -0.736790 1 U fyyz + 67 -0.699422 0.678732 1 U fxxz 72 -0.684711 0.671576 1 U fyyz + + Vector 95 Occ=0.000000D+00 E=-5.344880D-01 + MO Center= 1.0D-15, -1.3D-15, 1.4D-16, r^2= 7.9D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 130 -2.022481 0.481331 1 U fxxy 140 1.843471 -0.438728 1 U fxxy + 137 1.412027 -0.864160 1 U fyzz 147 -1.287048 0.787673 1 U fyzz + 59 1.315870 -0.590676 1 U fxyz 132 0.185993 1.364546 1 U fxyy + 69 -1.199402 0.538395 1 U fxyz 142 -0.169531 -1.243770 1 U fxyy + 57 -0.534062 -0.925792 1 U fxxz 67 0.486792 0.843850 1 U fxxz + + Vector 96 Occ=0.000000D+00 E=-5.344880D-01 + MO Center= 2.4D-15, 1.6D-15, 9.6D-16, r^2= 9.5D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 63 0.034072 2.258540 1 U fyzz 133 -0.075449 -2.104155 1 U fxyz + 73 -0.031057 -2.058636 1 U fyzz 143 0.068771 1.917917 1 U fxyz + 56 -0.021399 -1.495012 1 U fxxy 66 0.019505 1.362689 1 U fxxy + 136 1.206462 0.003652 1 U fyyz 146 -1.099678 -0.003329 1 U fyyz + 60 1.097648 -0.034072 1 U fxzz 70 -1.000495 0.031057 1 U fxzz + + Vector 97 Occ=0.000000D+00 E=-5.344880D-01 + MO Center= -4.1D-16, -2.0D-16, 6.4D-16, r^2= 6.4D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 133 -0.094719 -2.532644 1 U fxyz 143 0.086335 2.308479 1 U fxyz + 131 2.050352 -0.038228 1 U fxxz 141 -1.868875 0.034844 1 U fxxz + 136 -1.487460 0.038228 1 U fyyz 146 1.355805 -0.034844 1 U fyyz + 56 -0.041363 -1.172839 1 U fxxy 66 0.037702 1.069031 1 U fxxy + 59 0.674053 0.529489 1 U fxyz 60 -0.784030 -0.009132 1 U fxzz + + Vector 98 Occ=0.000000D+00 E=-5.344880D-01 + MO Center= -2.8D-15, -2.7D-15, 1.0D-15, r^2= 2.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 59 0.809592 2.189391 1 U fxyz 69 -0.737935 -1.995608 1 U fxyz + 62 -1.758120 0.838293 1 U fyyz 57 1.604269 -0.779026 1 U fxxz + 72 1.602509 -0.764096 1 U fyyz 67 -1.462275 0.710075 1 U fxxz + 137 -0.433497 -0.663425 1 U fyzz 132 0.676501 -0.267067 1 U fxyy + 147 0.395128 0.604705 1 U fyzz 131 -0.682033 -0.158215 1 U fxxz + + Vector 99 Occ=0.000000D+00 E=-5.344880D-01 + MO Center= -2.3D-14, -2.0D-15, -2.3D-15, r^2= 3.1D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 133 -0.069859 -2.217906 1 U fxyz 58 -2.079924 0.029904 1 U fxyy + 143 0.063676 2.021599 1 U fxyz 68 1.895830 -0.027257 1 U fxyy + 60 1.772612 -0.032222 1 U fxzz 70 -1.615718 0.029370 1 U fxzz + 136 -1.142792 0.002708 1 U fyyz 146 1.041644 -0.002468 1 U fyyz + 56 -0.005026 0.970971 1 U fxxy 66 0.004581 -0.885030 1 U fxxy + + Vector 100 Occ=0.000000D+00 E=-5.344880D-01 + MO Center= -9.2D-16, -1.2D-15, 2.1D-16, r^2= 1.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 59 -2.705957 -0.505405 1 U fxyz 69 2.466452 0.460672 1 U fxyz + 134 0.359168 -2.198726 1 U fxzz 144 -0.327378 2.004117 1 U fxzz + 132 -0.238363 1.330834 1 U fxyy 137 -1.230044 -0.079871 1 U fyzz + 142 0.217265 -1.213042 1 U fxyy 147 1.121173 0.072802 1 U fyzz + 57 0.106466 -0.845748 1 U fxxz 49 0.800944 0.149596 1 U fxyz + + Vector 101 Occ=0.000000D+00 E=-5.196836D-01 + MO Center= -6.5D-17, -5.3D-16, 1.6D-15, r^2= 1.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 89 2.185569 -3.634115 1 U px 17 -1.973300 3.720616 1 U pz + 144 -1.535331 2.552913 1 U fxzz 142 -1.535331 2.552913 1 U fxyy + 139 -1.535331 2.552913 1 U fxxx 72 1.386215 -2.613679 1 U fyyz + 74 1.386215 -2.613679 1 U fzzz 67 1.386215 -2.613679 1 U fxxz + 92 0.770413 -1.281025 1 U px 20 -0.695588 1.311517 1 U pz + + Vector 102 Occ=0.000000D+00 E=-5.196836D-01 + MO Center= -1.2D-15, -8.9D-16, -4.1D-15, r^2= 7.4D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 90 -4.041324 -2.692341 1 U py 147 2.838971 1.891330 1 U fyzz + 140 2.838971 1.891330 1 U fxxy 145 2.838971 1.891330 1 U fyyy + 17 1.198262 -2.150032 1 U pz 89 1.494079 -1.891292 1 U px + 67 -0.841762 1.510366 1 U fxxz 74 -0.841762 1.510366 1 U fzzz + 72 -0.841762 1.510366 1 U fyyz 93 -1.424566 -0.949050 1 U py + + Vector 103 Occ=0.000000D+00 E=-5.196836D-01 + MO Center= -1.5D-14, -1.4D-15, 1.2D-15, r^2= 3.9D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 91 -4.805257 0.000000 1 U pz 146 3.375623 0.000000 1 U fyyz + 141 3.375623 0.000000 1 U fxxz 148 3.375623 0.000000 1 U fzzz + 15 -2.882248 0.444931 1 U px 68 2.024738 -0.312557 1 U fxyy + 70 2.024738 -0.312557 1 U fxzz 65 2.024738 -0.312557 1 U fxxx + 16 -0.444931 1.923008 1 U py 94 -1.693852 0.000000 1 U pz + + Vector 104 Occ=0.000000D+00 E=-5.196836D-01 + MO Center= -4.2D-14, -5.9D-14, -9.1D-16, r^2= 7.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 16 2.823192 3.459830 1 U py 15 2.687378 -2.823192 1 U px + 73 -1.983251 -2.430480 1 U fyzz 66 -1.983251 -2.430480 1 U fxxy + 71 -1.983251 -2.430480 1 U fyyy 68 -1.887844 1.983251 1 U fxyy + 70 -1.887844 1.983251 1 U fxzz 65 -1.887844 1.983251 1 U fxxx + 19 0.995175 1.219589 1 U py 18 0.947300 -0.995175 1 U px + + Vector 105 Occ=0.000000D+00 E=-4.298554D-01 + MO Center= 5.1D-18, -1.3D-17, 4.5D-17, r^2= 9.9D-05 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 78 20.234821 0.096201 1 U s 79 11.862333 0.056396 1 U s + 77 -6.216076 -0.029553 1 U s 113 -6.207908 -0.029514 1 U dxx + 116 -6.207908 -0.029514 1 U dyy 118 -6.207908 -0.029514 1 U dzz + 112 -5.349535 -0.025433 1 U dzz 110 -5.349535 -0.025433 1 U dyy + 107 -5.349535 -0.025433 1 U dxx 101 -2.433310 -0.011569 1 U dxx + + Vector 106 Occ=0.000000D+00 E=-4.298554D-01 + MO Center= 1.4D-14, 5.3D-15, -3.6D-15, r^2= 2.6D+01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 4 -20.065051 2.617440 1 U s 5 -11.762808 1.534432 1 U s + 3 6.163923 -0.804070 1 U s 39 6.155823 -0.803013 1 U dxx + 42 6.155823 -0.803013 1 U dyy 44 6.155823 -0.803013 1 U dzz + 38 5.304652 -0.691980 1 U dzz 36 5.304652 -0.691980 1 U dyy + 33 5.304652 -0.691980 1 U dxx 27 2.412895 -0.314757 1 U dxx + + Vector 107 Occ=0.000000D+00 E=-1.685024D-01 + MO Center= -3.4D-21, -4.9D-23, 3.7D-19, r^2= 1.1D-11 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 78 78.915097 -0.545511 1 U s 77 -24.860273 0.171850 1 U s + 110 -22.182857 0.153342 1 U dyy 107 -22.182857 0.153342 1 U dxx + 112 -22.182857 0.153342 1 U dzz 79 12.638616 -0.087366 1 U s + 118 -10.587613 0.073188 1 U dzz 116 -10.587613 0.073188 1 U dyy + 113 -10.587613 0.073188 1 U dxx 106 -4.484819 0.031002 1 U dzz + + Vector 108 Occ=0.000000D+00 E=-1.685024D-01 + MO Center= 4.6D-13, 5.0D-14, -9.5D-16, r^2= 1.1D+01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 4 -60.037121 51.219472 1 U s 3 18.913228 -16.135443 1 U s + 36 16.876300 -14.397679 1 U dyy 33 16.876300 -14.397679 1 U dxx + 38 16.876300 -14.397679 1 U dzz 5 -9.615221 8.203034 1 U s + 44 8.054857 -6.871840 1 U dzz 42 8.054857 -6.871840 1 U dyy + 39 8.054857 -6.871840 1 U dxx 32 3.411966 -2.910851 1 U dzz + + Vector 109 Occ=0.000000D+00 E=-1.598998D-01 + MO Center= -4.2D-13, -1.4D-16, -6.7D-17, r^2= 3.3D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 91 -18.128459 0.000000 1 U pz 15 18.128459 0.000000 1 U px + 16 0.000000 -18.128459 1 U py 146 8.204402 0.000000 1 U fyyz + 141 8.204402 0.000000 1 U fxxz 148 8.204402 0.000000 1 U fzzz + 68 -8.204402 0.000000 1 U fxyy 70 -8.204402 0.000000 1 U fxzz + 65 -8.204402 0.000000 1 U fxxx 73 0.000000 8.204402 1 U fyzz + + Vector 110 Occ=0.000000D+00 E=-1.598998D-01 + MO Center= 3.4D-17, 9.5D-19, 7.9D-16, r^2= 1.3D-03 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 17 -0.362489 -18.124835 1 U pz 89 -0.362489 -18.124835 1 U px + 90 18.124835 -0.362489 1 U py 72 0.164052 8.202762 1 U fyyz + 74 0.164052 8.202762 1 U fzzz 67 0.164052 8.202762 1 U fxxz + 142 0.164052 8.202762 1 U fxyy 144 0.164052 8.202762 1 U fxzz + 139 0.164052 8.202762 1 U fxxx 147 -8.202762 0.164052 1 U fyzz + + Vector 111 Occ=0.000000D+00 E=-3.277701D-02 + MO Center= 2.4D-16, -2.9D-16, -6.0D-17, r^2= 2.8D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 91 -30.432686 0.000000 1 U pz 15 -21.743891 0.330612 1 U px + 146 13.229299 0.000000 1 U fyyz 148 13.229299 0.000000 1 U fzzz + 141 13.229299 0.000000 1 U fxxz 68 9.452219 -0.143719 1 U fxyy + 70 9.452219 -0.143719 1 U fxzz 65 9.452219 -0.143719 1 U fxxx + 16 -0.330612 8.688795 1 U py 131 6.355552 0.000000 1 U fxxz + + Vector 112 Occ=0.000000D+00 E=-3.277701D-02 + MO Center= 5.3D-17, 2.1D-17, -4.0D-16, r^2= 1.4D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 17 -15.410847 -26.814951 1 U pz 89 9.714328 17.393858 1 U px + 72 6.699202 11.656644 1 U fyyz 74 6.699202 11.656644 1 U fzzz + 67 6.699202 11.656644 1 U fxxz 90 -9.421093 5.696520 1 U py + 142 -4.222885 -7.561230 1 U fxyy 144 -4.222885 -7.561230 1 U fxzz + 139 -4.222885 -7.561230 1 U fxxx 57 3.218396 5.600025 1 U fxxz + + Vector 113 Occ=0.000000D+00 E=-3.277701D-02 + MO Center= -2.4D-15, -1.5D-15, -2.1D-16, r^2= 3.0D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 16 -1.333182 -30.095236 1 U py 15 -22.548231 1.333182 1 U px + 73 0.579543 13.082607 1 U fyzz 66 0.579543 13.082607 1 U fxxy + 71 0.579543 13.082607 1 U fyyy 68 9.801872 -0.579543 1 U fxyy + 70 9.801872 -0.579543 1 U fxzz 65 9.801872 -0.579543 1 U fxxx + 91 7.547005 0.000000 1 U pz 61 0.278421 6.285079 1 U fyyy + + Vector 114 Occ=0.000000D+00 E=-3.277701D-02 + MO Center= -3.3D-17, -7.4D-18, -2.1D-16, r^2= 1.3D-01 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 90 11.833991 -26.867362 1 U py 89 22.052174 9.994661 1 U px + 147 -5.144318 11.679428 1 U fyzz 140 -5.144318 11.679428 1 U fxxy + 145 -5.144318 11.679428 1 U fyyy 142 -9.586232 -4.344748 1 U fxyy + 144 -9.586232 -4.344748 1 U fxzz 139 -9.586232 -4.344748 1 U fxxx + 135 -2.471407 5.610971 1 U fyyy 130 -2.471407 5.610971 1 U fxxy + + Vector 115 Occ=0.000000D+00 E= 8.417037D-01 + MO Center= 1.9D-13, 1.2D-15, -1.0D-15, r^2= 1.6D+00 + Bfn. Coefficient Function Bfn. Coefficient Function + ---- ------------------- ------------ ---- ------------------- ------------ + 91 28.433392 0.000000 1 U pz 15 -28.433392 0.000000 1 U px + 16 0.000000 28.433392 1 U py 146 -11.434757 0.000000 1 U fyyz + 148 -11.434757 0.000000 1 U fzzz 141 -11.434757 0.000000 1 U fxxz + 68 11.434757 0.000000 1 U fxyy 70 11.434757 0.000000 1 U fxzz + 65 11.434757 0.000000 1 U fxxx 73 0.000000 -11.434757 1 U fyzz + + + --------------------------------------------- + Total Density - Mulliken Population Analysis + --------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 U 14 8.00 -0.68 2.01 0.95 -0.04 0.00 -0.68 4.69 1.70 -0.15 0.00 -0.16 -0.10 0.02 0.00 0.44 0.00 0.00 + + -------------------------------------------- + Spin Density - Mulliken Population Analysis + -------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 U 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 + + alpha - beta orbital overlaps + ----------------------------- + + + alpha 1 2 3 4 5 6 7 8 9 10 + beta 2 2 2 2 2 9 10 11 9 10 + overlap 1.060 1.445 0.611 0.043 0.004 0.250 0.250 0.250 0.679 0.679 + + + alpha 11 12 13 14 15 16 17 18 19 20 + beta 11 9 10 11 9 10 11 9 10 11 + overlap 0.679 0.241 0.241 0.241 0.107 0.107 0.107 0.002 0.002 0.002 + + + alpha 21 22 23 24 25 26 27 28 29 30 + beta 2 9 11 2 2 2 2 2 11 2 + overlap 0.047 0.000 0.000 0.047 0.000 0.047 0.038 0.000 0.000 0.038 + + + alpha 31 32 33 34 35 36 37 38 39 40 + beta 2 2 2 10 11 2 2 2 2 10 + overlap 0.000 0.038 0.015 0.000 0.000 0.015 0.000 0.015 0.004 0.000 + + + alpha 41 42 43 44 45 46 47 48 49 50 + beta 11 2 2 2 9 10 11 9 2 9 + overlap 0.000 0.004 0.000 0.004 0.039 0.039 0.039 0.039 0.000 0.039 + + + alpha 51 52 53 54 55 56 57 58 59 60 + beta 10 11 10 11 9 10 11 9 2 9 + overlap 0.039 0.039 0.039 0.039 0.028 0.028 0.028 0.028 0.000 0.028 + + + alpha 61 62 63 64 65 66 67 68 69 70 + beta 10 11 10 11 9 10 11 9 2 9 + overlap 0.028 0.028 0.028 0.028 0.044 0.044 0.044 0.044 0.000 0.044 + + + alpha 71 72 73 74 + beta 10 11 10 11 + overlap 0.044 0.044 0.044 0.044 + + -------------------------- + Expectation value of S2: + -------------------------- + = 0.0884 (Exact = 0.0000) + + + Task times cpu: 22.1s wall: 24.7s NWChem Input Module @@ -5963,40 +5966,40 @@ task sodft energy Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 U 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - Time prior to 1st pass: 71.4 + Time prior to 1st pass: 49.8 - Grid_pts file = ./u_sodft_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/u_sodft_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 68 Max. recs in file = 560297 + Max. records in memory = 18 Max. recs in file = 111204 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.26 12256342 - Stack Space remaining (MW): 13.06 13061188 + Heap Space remaining (MW): 16.15 16147592 + Stack Space remaining (MW): 16.34 16337988 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -43.6648599652 -4.37D+01 7.62D-02 7.34D+00 74.2 + d= 0,ls=0.0,diis 1 -43.6648599703 -4.37D+01 7.62D-02 7.34D+00 50.6 7.62D-02 7.34D+00 - d= 0,ls=0.0,diis 2 -44.5492633844 -8.84D-01 9.06D-03 1.08D-01 76.9 + d= 0,ls=0.0,diis 2 -44.5492633936 -8.84D-01 9.06D-03 1.08D-01 51.4 9.06D-03 1.08D-01 - d= 0,ls=0.0,diis 3 -44.5659194123 -1.67D-02 7.83D-04 9.41D-04 79.7 + d= 0,ls=0.0,diis 3 -44.5659194214 -1.67D-02 7.83D-04 9.41D-04 52.2 7.83D-04 9.41D-04 - d= 0,ls=0.0,diis 4 -44.5660771703 -1.58D-04 6.03D-06 3.23D-08 82.4 + d= 0,ls=0.0,diis 4 -44.5660771794 -1.58D-04 6.03D-06 3.23D-08 53.0 6.03D-06 3.23D-08 - d= 0,ls=0.0,diis 5 -44.5660774511 -2.81D-07 1.75D-06 1.25D-09 85.3 + d= 0,ls=0.0,diis 5 -44.5660774511 -2.72D-07 1.75D-06 1.25D-09 53.8 1.75D-06 1.25D-09 - Total DFT energy = -44.566077451214 - One electron energy = -58.793445450426 - Coulomb energy = 17.929608456056 - Exchange-Corr. energy = -3.702240456843 + Total DFT energy = -44.566077451213 + One electron energy = -58.793445453678 + Coulomb energy = 17.929608462923 + Exchange-Corr. energy = -3.702240460459 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 7.999999999999 - Total iterative time = 16.6s + Total iterative time = 4.8s @@ -6004,1141 +6007,1141 @@ task sodft energy ------------------------------------ Vector 2 Occ=1.000000D+00 E=-4.305132D+00 - MO Center= -1.5D-10, -2.7D-10, 1.9D-11, r^2= 4.1D-01 + MO Center= -3.7D-13, 7.2D-15, 3.7D-13, r^2= 1.3D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 2 1.040407 0.772341 1 U s 1 0.727234 0.539859 1 U s - 3 0.328204 0.243641 1 U s + 76 -1.295416 0.000005 1 U s 75 -0.905482 0.000004 1 U s + 77 -0.408646 0.000002 1 U s Vector 3 Occ=1.000000D+00 E=-3.632641D+00 - MO Center= 5.0D-10, -3.8D-12, 5.4D-12, r^2= 2.2D-01 + MO Center= 2.0D-12, -2.7D-13, -1.5D-11, r^2= 1.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 -0.678983 1 U py 91 -0.678983 0.000000 1 U pz - 15 0.678983 0.000000 1 U px 10 0.000000 0.608237 1 U py - 85 0.608237 0.000000 1 U pz 9 -0.608237 0.000000 1 U px - 73 0.000000 0.268994 1 U fyzz 71 0.000000 0.268994 1 U fyyy - 66 0.000000 0.268994 1 U fxxy 148 0.268994 0.000000 1 U fzzz + 89 -0.622113 0.314970 1 U px 90 -0.314970 -0.622113 1 U py + 17 -0.622113 0.314970 1 U pz 83 0.557293 -0.282152 1 U px + 84 0.282152 0.557293 1 U py 11 0.557293 -0.282152 1 U pz + 144 0.246463 -0.124782 1 U fxzz 142 0.246463 -0.124782 1 U fxyy + 139 0.246463 -0.124782 1 U fxxx 147 0.124782 0.246463 1 U fyzz Vector 4 Occ=1.000000D+00 E=-3.632641D+00 - MO Center= 4.0D-11, -1.6D-13, -1.0D-11, r^2= 1.7D-02 + MO Center= -2.5D-11, -3.6D-13, -3.3D-12, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 -0.677397 0.046381 1 U py 17 0.046381 0.677397 1 U pz - 89 0.046381 0.677397 1 U px 84 0.606817 -0.041549 1 U py - 11 -0.041549 -0.606817 1 U pz 83 -0.041549 -0.606817 1 U px - 147 0.268365 -0.018375 1 U fyzz 145 0.268365 -0.018375 1 U fyyy - 140 0.268365 -0.018375 1 U fxxy 74 -0.018375 -0.268365 1 U fzzz + 15 -0.697302 0.000000 1 U px 16 0.000000 0.697302 1 U py + 91 0.697302 0.000000 1 U pz 9 0.624648 0.000000 1 U px + 10 0.000000 -0.624648 1 U py 85 -0.624648 0.000000 1 U pz + 70 0.276251 0.000000 1 U fxzz 68 0.276251 0.000000 1 U fxyy + 65 0.276251 0.000000 1 U fxxx 73 0.000000 -0.276251 1 U fyzz Vector 5 Occ=1.000000D+00 E=-2.976284D+00 - MO Center= -5.1D-12, -4.7D-12, 3.6D-12, r^2= 1.1D-02 + MO Center= -3.8D-13, -3.1D-13, -4.2D-13, r^2= 4.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 83 -0.047251 -0.441385 1 U px 86 -0.035812 -0.334526 1 U px - 85 -0.335330 0.000000 1 U pz 89 -0.031080 -0.290326 1 U px - 10 -0.044788 0.283041 1 U py 84 -0.256413 0.011096 1 U py - 88 -0.254147 0.000000 1 U pz 91 -0.220567 0.000000 1 U pz - 13 -0.033945 0.214517 1 U py 87 -0.194336 0.008409 1 U py + 11 0.339377 -0.213284 1 U pz 10 -0.311635 -0.097262 1 U py + 9 -0.029370 0.311635 1 U px 14 0.257214 -0.161648 1 U pz + 17 0.223229 -0.140290 1 U pz 83 -0.096677 0.242516 1 U px + 13 -0.236189 -0.073715 1 U py 84 0.029232 -0.242700 1 U py + 12 -0.022260 0.236189 1 U px 16 -0.204981 -0.063975 1 U py Vector 6 Occ=1.000000D+00 E=-2.976284D+00 - MO Center= -3.6D-10, -3.2D-11, -5.4D-11, r^2= 3.8D-01 + MO Center= -1.5D-13, -1.2D-13, -1.1D-13, r^2= 1.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 9 0.442263 -0.038303 1 U px 12 0.335192 -0.029030 1 U px - 11 0.064323 0.329089 1 U pz 15 0.290903 -0.025194 1 U px - 84 0.269180 -0.098252 1 U py 10 0.038303 0.253787 1 U py - 14 0.048751 0.249417 1 U pz 17 0.042309 0.216462 1 U pz - 87 0.204012 -0.074466 1 U py 13 0.029030 0.192346 1 U py + 85 -0.400419 0.000000 1 U pz 84 0.211962 -0.248426 1 U py + 83 0.190591 0.248386 1 U px 88 -0.303479 0.000000 1 U pz + 91 -0.263380 0.000000 1 U pz 9 -0.210679 -0.154420 1 U px + 87 0.160647 -0.188283 1 U py 10 0.154420 0.189741 1 U py + 86 0.144449 0.188252 1 U px 90 0.139421 -0.163405 1 U py Vector 7 Occ=1.000000D+00 E=-2.976284D+00 - MO Center= -2.4D-12, 4.5D-12, -3.2D-12, r^2= 1.1D-02 + MO Center= 2.5D-12, 1.8D-11, 1.5D-11, r^2= 3.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 85 -0.402647 0.000000 1 U pz 10 0.059281 0.370811 1 U py - 83 0.079188 0.345314 1 U px 88 -0.305167 0.000000 1 U pz - 13 0.044929 0.281038 1 U py 86 0.060017 0.261714 1 U px - 91 -0.264845 0.000000 1 U pz 16 0.038993 0.243905 1 U py - 89 0.052087 0.227134 1 U px 84 0.202693 -0.041759 1 U py + 11 -0.268866 0.285856 1 U pz 10 -0.331909 0.064530 1 U py + 9 -0.047738 0.331909 1 U px 14 -0.203774 0.216651 1 U pz + 17 -0.176850 0.188025 1 U pz 13 -0.251555 0.048908 1 U py + 12 -0.036181 0.251555 1 U px 83 0.221471 -0.064764 1 U px + 84 0.221092 0.047395 1 U py 16 -0.218317 0.042445 1 U py Vector 8 Occ=1.000000D+00 E=-2.976284D+00 - MO Center= -2.7D-10, -1.1D-11, 7.8D-11, r^2= 2.6D-01 + MO Center= 4.0D-12, 2.3D-12, -1.7D-12, r^2= 1.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 11 -0.102210 -0.389469 1 U pz 84 -0.373723 0.036793 1 U py - 9 0.354090 -0.011063 1 U px 14 -0.077465 -0.295179 1 U pz - 87 -0.283246 0.027885 1 U py 12 0.268365 -0.008385 1 U px - 17 -0.067230 -0.256178 1 U pz 90 -0.245821 0.024201 1 U py - 15 0.232907 -0.007277 1 U px 10 0.011063 0.206646 1 U py + 85 0.392790 0.000000 1 U pz 84 0.274220 -0.197755 1 U py + 83 0.274305 0.192782 1 U px 88 0.297696 0.000000 1 U pz + 91 0.258362 0.000000 1 U pz 87 0.207832 -0.149879 1 U py + 86 0.207896 0.146110 1 U px 9 0.199066 -0.116417 1 U px + 10 0.116417 -0.193724 1 U py 90 0.180371 -0.130076 1 U py Vector 9 Occ=0.000000D+00 E=-2.813814D+00 - MO Center= 5.2D-12, -3.1D-12, -2.8D-13, r^2= 1.5D-01 + MO Center= -6.5D-14, 5.8D-14, -2.4D-14, r^2= 2.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 0.991696 -1.058814 1 U fxyz 47 -0.660821 0.857352 1 U fxxz - 46 -0.381690 0.949443 1 U fxxy 49 0.937806 0.260754 1 U fxyz - 48 0.827414 0.381690 1 U fxyy 124 0.552398 -0.715418 1 U fxzz - 53 0.315959 -0.443999 1 U fyzz 120 -0.238716 -0.446925 1 U fxxy - 52 0.155281 -0.461103 1 U fyyz 119 -0.276936 0.274017 1 U fxxx + 123 1.175763 -0.562632 1 U fxyz 49 1.290134 -0.070192 1 U fxyz + 52 -0.552698 -0.722363 1 U fyyz 50 -0.834031 -0.296874 1 U fxzz + 121 -0.833480 -0.154302 1 U fxxz 127 -0.718096 0.438273 1 U fyzz + 46 -0.724587 -0.273210 1 U fxxy 48 0.004014 0.724587 1 U fxyy + 122 -0.485446 0.216370 1 U fxyy 120 0.338601 0.340336 1 U fxxy Vector 10 Occ=0.000000D+00 E=-2.813814D+00 - MO Center= 5.8D-12, -1.2D-12, -2.9D-12, r^2= 1.8D-01 + MO Center= -9.0D-14, 3.4D-14, -2.5D-14, r^2= 7.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 1.433726 0.221661 1 U fxyz 121 1.048942 0.267174 1 U fxxz - 120 0.886045 0.511807 1 U fxxy 123 -0.577327 0.783816 1 U fxyz - 122 -0.415727 0.810747 1 U fxyy 50 0.875979 0.222335 1 U fxzz - 127 -0.522651 -0.154652 1 U fyzz 46 0.087817 0.499022 1 U fxxy - 126 -0.406860 -0.267174 1 U fyyz 45 -0.386991 -0.044839 1 U fxxx + 49 -0.518288 -1.213330 1 U fxyz 123 0.934016 0.902568 1 U fxyz + 126 -0.915144 0.203552 1 U fyyz 53 0.268224 0.827072 1 U fyzz + 124 -0.794301 -0.304896 1 U fxzz 47 0.691074 0.416286 1 U fxxz + 120 -0.720815 -0.317682 1 U fxxy 122 0.514257 -0.547930 1 U fxyy + 48 0.238575 0.462240 1 U fxyy 46 -0.462240 0.038217 1 U fxxy Vector 11 Occ=0.000000D+00 E=-2.813814D+00 - MO Center= 1.8D-12, 6.8D-14, 1.0D-13, r^2= 1.5D-01 + MO Center= -1.9D-13, -1.5D-13, -2.9D-13, r^2= 1.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 126 1.124458 0.056343 1 U fyyz 53 0.137202 -1.086744 1 U fyzz - 48 -0.966925 0.379776 1 U fxyy 50 0.853781 -0.137202 1 U fxzz - 124 -0.478648 -0.391310 1 U fxzz 46 -0.379776 -0.481793 1 U fxxy - 123 0.573321 0.211117 1 U fxyz 51 0.080858 0.522846 1 U fyyy - 47 0.402158 0.336702 1 U fxxz 128 -0.485131 0.000000 1 U fzzz + 52 0.762131 0.608607 1 U fyyz 127 0.299779 -0.876128 1 U fyzz + 122 0.398707 0.764699 1 U fxyy 124 -0.740698 0.161785 1 U fxzz + 120 0.730201 0.005499 1 U fxxy 121 -0.701262 0.142256 1 U fxxz + 47 0.450488 -0.505112 1 U fxxz 46 -0.176912 -0.625835 1 U fxxy + 50 -0.606372 0.062464 1 U fxzz 125 -0.343326 0.290210 1 U fyyy Vector 12 Occ=0.000000D+00 E=-2.813814D+00 - MO Center= 8.6D-14, -6.2D-13, -8.0D-14, r^2= 1.2D-01 + MO Center= -3.1D-13, -1.8D-13, -1.9D-13, r^2= 1.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 52 0.840580 0.748958 1 U fyyz 127 0.664888 -0.870425 1 U fyzz - 122 0.422366 0.949120 1 U fxyy 124 -0.511903 -0.696911 1 U fxzz - 50 -0.615600 -0.057242 1 U fxzz 120 0.608670 -0.076784 1 U fxxy - 49 0.556623 0.251893 1 U fxyz 125 -0.424519 0.315737 1 U fyyy - 121 -0.522784 -0.042437 1 U fxxz 54 -0.345582 -0.340450 1 U fzzz + 126 -0.768404 0.519978 1 U fyyz 48 0.470239 -0.759772 1 U fxyy + 53 0.200040 0.856747 1 U fyzz 46 0.759772 0.072236 1 U fxxy + 50 -0.735268 -0.200040 1 U fxzz 47 -0.711342 -0.215168 1 U fxxz + 121 -0.425607 -0.519978 1 U fxxz 120 0.233708 -0.608703 1 U fxxy + 124 0.621517 0.123794 1 U fxzz 51 -0.319937 -0.309661 1 U fyyy Vector 13 Occ=0.000000D+00 E=-2.813814D+00 - MO Center= 2.6D-12, -1.1D-12, -1.2D-12, r^2= 1.3D-01 + MO Center= -1.8D-13, -2.0D-13, -2.3D-13, r^2= 1.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 -0.910463 1.220277 1 U fxyz 123 0.572564 -0.591322 1 U fxyz - 127 0.102142 -0.763508 1 U fyzz 126 0.312913 0.692460 1 U fyyz - 121 0.261792 -0.692460 1 U fxxz 46 0.511393 0.533057 1 U fxxy - 52 0.605112 0.254271 1 U fyyz 120 -0.035023 0.644252 1 U fxxy - 53 0.391497 -0.511626 1 U fyzz 47 -0.010665 -0.643541 1 U fxxz + 123 1.353240 -0.259097 1 U fxyz 49 1.038733 -0.517271 1 U fxyz + 122 0.639933 0.683834 1 U fxyy 53 0.572196 -0.688801 1 U fyzz + 126 0.481557 0.753871 1 U fyyz 121 0.470641 -0.753871 1 U fxxz + 120 0.627722 -0.555788 1 U fxxy 50 0.580796 -0.572196 1 U fxzz + 124 -0.219160 -0.370030 1 U fxzz 46 -0.027173 0.358336 1 U fxxy Vector 14 Occ=0.000000D+00 E=-2.813814D+00 - MO Center= 2.2D-12, 2.3D-13, -1.3D-13, r^2= 1.1D-01 + MO Center= -3.2D-13, -3.9D-13, -2.9D-13, r^2= 1.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 1.430281 0.521734 1 U fxyz 49 0.802813 0.180978 1 U fxyz - 53 0.503723 0.582637 1 U fyzz 52 -0.117765 -0.750755 1 U fyyz - 47 0.598389 0.435797 1 U fxxz 120 -0.135843 0.726194 1 U fxxy - 126 -0.366782 0.544166 1 U fyyz 46 -0.382392 -0.519681 1 U fxxy - 127 -0.607845 -0.213381 1 U fyzz 121 -0.343742 -0.544166 1 U fxxz + 49 1.025087 0.906588 1 U fxyz 123 -0.612216 -0.984724 1 U fxyz + 48 0.902713 -0.244014 1 U fxyy 47 0.037448 0.898140 1 U fxxz + 127 -0.117113 -0.879350 1 U fyzz 52 0.785257 -0.382185 1 U fyyz + 46 0.244014 0.802815 1 U fxxy 124 -0.217591 -0.805052 1 U fxzz + 50 -0.378173 0.192660 1 U fxzz 120 -0.162151 0.338922 1 U fxxy Vector 15 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 9.3D-12, -2.9D-12, -2.7D-12, r^2= 1.8D-01 + MO Center= 1.7D-14, -1.7D-14, -7.7D-15, r^2= 3.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 -1.023443 -0.987179 1 U fxyz 46 -0.997685 -0.586712 1 U fxxy - 47 -0.892326 -0.674783 1 U fxxz 49 0.329053 -0.840319 1 U fxyz - 124 -0.472166 -0.510257 1 U fxzz 122 -0.472220 -0.469964 1 U fxyy - 52 0.503715 0.343581 1 U fyyz 53 0.447478 0.385259 1 U fyzz - 48 0.093122 -0.485964 1 U fxyy 119 0.314796 0.326740 1 U fxxx + 123 -1.352820 0.038966 1 U fxyz 49 0.541166 -0.836523 1 U fxyz + 120 0.523556 0.754968 1 U fxxy 126 0.452450 0.759506 1 U fyyz + 124 0.405997 0.771979 1 U fxzz 122 0.336706 -0.794139 1 U fxyy + 127 0.279349 -0.771811 1 U fyzz 121 0.223202 -0.759506 1 U fxxz + 47 -0.012264 0.501396 1 U fxxz 53 -0.083096 0.432967 1 U fyzz Vector 16 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 9.9D-12, -3.6D-12, -3.2D-12, r^2= 2.0D-01 + MO Center= 9.6D-15, -8.4D-15, -2.8D-15, r^2= 2.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 1.419539 -0.087128 1 U fxyz 120 -1.139695 -0.200768 1 U fxxy - 121 -1.116750 -0.065329 1 U fxxz 123 -0.294745 0.853384 1 U fxyz - 50 0.690058 -0.082043 1 U fxzz 48 0.664455 -0.051215 1 U fxyy - 126 0.606503 0.065329 1 U fyyz 127 0.590529 -0.002881 1 U fyzz - 122 -0.244332 0.429925 1 U fxyy 45 -0.451504 0.044420 1 U fxxx + 49 -0.774875 1.104266 1 U fxyz 123 -1.034235 -0.053802 1 U fxyz + 46 -0.360728 -0.836196 1 U fxxy 50 -0.384695 -0.800309 1 U fxzz + 52 -0.355144 -0.799262 1 U fyyz 53 0.800309 0.239398 1 U fyzz + 48 0.809296 0.156389 1 U fxyy 47 0.757413 0.206324 1 U fxxz + 121 0.411596 0.283192 1 U fxxz 127 0.411825 0.196990 1 U fyzz Vector 17 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 1.2D-12, -2.4D-13, -2.3D-12, r^2= 1.1D-01 + MO Center= -1.4D-13, 5.0D-15, -1.1D-13, r^2= 8.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 124 0.680703 1.107031 1 U fxzz 49 1.027365 -0.543939 1 U fxyz - 122 -0.861277 -0.779131 1 U fxyy 123 0.799976 -0.409516 1 U fxyz - 47 0.408733 0.593349 1 U fxxz 48 -0.069960 -0.715059 1 U fxyy - 120 0.265449 -0.589308 1 U fxxy 53 -0.412490 -0.252409 1 U fyzz - 126 -0.457167 0.012502 1 U fyyz 52 0.396702 0.142640 1 U fyyz + 49 -0.797560 0.918870 1 U fxyz 121 -0.769783 -0.474043 1 U fxxz + 120 0.824411 0.222193 1 U fxxy 53 -0.447878 -0.720078 1 U fyzz + 122 0.681629 -0.425631 1 U fxyy 50 0.538720 0.447878 1 U fxzz + 126 -0.489016 0.474043 1 U fyyz 52 -0.126885 -0.577999 1 U fyyz + 124 -0.443026 -0.379963 1 U fxzz 123 -0.052331 0.462126 1 U fxyz Vector 18 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 3.6D-12, 1.7D-12, 4.1D-13, r^2= 2.4D-01 + MO Center= -2.5D-13, -1.1D-13, -1.1D-13, r^2= 1.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 50 1.249374 -0.357833 1 U fxzz 123 -0.390903 -1.094857 1 U fxyz - 48 -1.161395 -0.006168 1 U fxyy 49 0.314623 0.842115 1 U fxyz - 121 -0.701945 0.162382 1 U fxxz 122 0.534313 -0.480551 1 U fxyy - 46 -0.201619 0.613966 1 U fxxy 127 0.474798 0.092059 1 U fyzz - 52 -0.328999 -0.317486 1 U fyyz 126 -0.388884 -0.162382 1 U fyyz + 123 -0.700153 0.945073 1 U fxyz 47 -0.646937 -0.616241 1 U fxxz + 46 0.414562 0.760819 1 U fxxy 127 0.794636 0.308441 1 U fyzz + 48 -0.288282 0.764639 1 U fxyy 52 0.407017 -0.600195 1 U fyyz + 124 -0.548361 -0.421800 1 U fxzz 126 0.596608 0.009855 1 U fyyz + 50 -0.426041 -0.340222 1 U fxzz 49 0.388882 -0.197152 1 U fxyz Vector 19 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 5.1D-13, -7.2D-13, -3.7D-13, r^2= 1.7D-01 + MO Center= -1.7D-13, -8.7D-14, -1.9D-13, r^2= 8.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 127 -0.798109 -1.011326 1 U fyzz 52 -1.052960 0.453498 1 U fyyz - 123 0.394187 -0.733913 1 U fxyz 49 -0.689222 0.083267 1 U fxyz - 126 -0.690563 -0.031949 1 U fyyz 125 0.303230 0.446477 1 U fyyy - 122 -0.286470 0.456192 1 U fxyy 54 0.450831 -0.269556 1 U fzzz - 50 0.441986 0.165144 1 U fxzz 47 -0.299532 0.355171 1 U fxxz + 120 0.382740 -0.891930 1 U fxxy 47 0.424154 0.867810 1 U fxxz + 122 -0.888707 -0.366062 1 U fxyy 124 0.420930 0.851132 1 U fxzz + 126 -0.823908 0.069923 1 U fyyz 53 -0.059233 -0.818353 1 U fyzz + 52 0.421812 -0.431702 1 U fyyz 127 0.415024 0.425036 1 U fyzz + 121 0.472106 -0.069923 1 U fxxz 50 -0.466551 0.059233 1 U fxzz Vector 20 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 2.4D-12, -5.7D-13, -6.3D-13, r^2= 9.5D-02 + MO Center= -4.4D-13, -4.0D-13, -3.7D-13, r^2= 1.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 53 0.166278 -1.277587 1 U fyzz 126 -1.136469 0.150967 1 U fyyz - 49 -0.714883 -0.427353 1 U fxyz 123 -0.634490 0.282237 1 U fxyz - 52 0.576246 -0.381969 1 U fyyz 51 -0.031204 0.538776 1 U fyyy - 48 0.479860 0.244578 1 U fxyy 128 0.525317 0.000000 1 U fzzz - 124 0.294346 -0.368481 1 U fxzz 121 -0.439483 -0.150967 1 U fxxz + 46 0.120838 -0.968378 1 U fxxy 50 -0.787797 0.569582 1 U fxzz + 48 0.963629 0.103601 1 U fxyy 121 0.792546 -0.552345 1 U fxxz + 127 -0.443391 0.687191 1 U fyzz 52 0.650209 0.453256 1 U fyyz + 53 -0.569582 0.190448 1 U fyzz 126 0.185699 0.552345 1 U fyyz + 124 -0.395505 -0.265468 1 U fxzz 47 -0.358523 -0.275334 1 U fxxz Vector 21 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 5.2D-12, -1.9D-12, -2.3D-12, r^2= 1.6D-01 + MO Center= -3.3D-13, -3.6D-13, -3.8D-13, r^2= 1.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 -0.950908 1.161143 1 U fxyz 47 0.707987 0.605189 1 U fxxz - 53 0.738290 0.440191 1 U fyzz 46 -0.341318 -0.781517 1 U fxxy - 120 0.043986 -0.742385 1 U fxxy 50 -0.050713 -0.738290 1 U fxzz - 52 -0.222454 -0.674557 1 U fyyz 121 0.256852 0.589410 1 U fxxz - 126 0.234052 -0.589410 1 U fyyz 48 0.575379 -0.192438 1 U fxyy + 123 -1.569517 0.193079 1 U fxyz 49 1.118609 -0.641476 1 U fxyz + 53 0.557040 -0.619385 1 U fyzz 50 0.539459 -0.557040 1 U fxzz + 48 0.516505 0.534041 1 U fxyy 121 -0.635999 -0.227718 1 U fxxz + 52 0.375501 0.527275 1 U fyyz 120 -0.629493 -0.093367 1 U fxxy + 126 -0.522846 0.227718 1 U fyyz 46 -0.250718 -0.419965 1 U fxxy Vector 22 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 8.2D-13, -9.6D-13, -2.7D-13, r^2= 2.7D-02 + MO Center= -2.1D-13, -1.4D-13, -1.6D-13, r^2= 7.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 1.105028 1.015489 1 U fxyz 121 -0.615635 0.698985 1 U fxxz - 127 -0.668915 0.539740 1 U fyzz 120 0.227822 -0.821999 1 U fxxy - 46 0.148196 0.728747 1 U fxxy 124 -0.053892 -0.738012 1 U fxzz - 126 0.125048 -0.698985 1 U fyyz 47 0.171243 -0.619684 1 U fxxz - 52 0.314605 0.550587 1 U fyyz 122 -0.596864 -0.109494 1 U fxyy + 49 -0.716501 -1.420320 1 U fxyz 123 -0.081099 -1.292482 1 U fxyz + 127 0.175232 -0.815784 1 U fyzz 124 0.135798 -0.780090 1 U fxzz + 122 -0.703780 -0.124821 1 U fxyy 47 -0.574362 -0.421840 1 U fxxz + 46 -0.422642 -0.493017 1 U fxxy 126 -0.630794 -0.013181 1 U fyyz + 52 -0.105624 -0.533482 1 U fyyz 120 0.483071 0.006380 1 U fxxy Vector 23 Occ=0.000000D+00 E=-2.105833D+00 - MO Center= -1.9D-11, 4.0D-12, 2.4D-13, r^2= 4.2D-01 + MO Center= 9.6D-13, 7.6D-13, 9.2D-13, r^2= 3.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 -0.417124 -0.109891 1 U dyz 28 0.101535 0.357459 1 U dxy - 103 0.299070 0.163145 1 U dxz 25 -0.317799 -0.083724 1 U dyz - 22 0.077358 0.272341 1 U dxy 29 -0.066333 -0.267027 1 U dxz - 105 -0.264680 -0.058389 1 U dyz 97 0.227855 0.124297 1 U dxz - 102 -0.150097 -0.176225 1 U dxy 106 -0.014519 0.228050 1 U dzz + 31 -0.020259 -0.473916 1 U dyz 28 0.286647 -0.238882 1 U dxy + 29 0.366222 -0.065650 1 U dxz 25 -0.015435 -0.361068 1 U dyz + 22 0.218391 -0.182000 1 U dxy 23 0.279017 -0.050017 1 U dxz + 106 -0.280046 0.028636 1 U dzz 103 -0.261600 -0.052200 1 U dxz + 105 -0.234448 -0.022718 1 U dyz 100 -0.213362 0.021818 1 U dzz Vector 24 Occ=0.000000D+00 E=-2.105833D+00 - MO Center= -5.6D-12, -1.6D-12, 4.9D-13, r^2= 3.3D-01 + MO Center= 8.0D-14, 4.8D-14, 3.4D-14, r^2= 2.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 0.217611 0.372577 1 U dyz 102 -0.371501 -0.002223 1 U dxy - 29 0.237128 0.244408 1 U dxz 99 0.165794 0.283859 1 U dyz - 96 -0.283039 -0.001694 1 U dxy 103 0.275108 -0.007534 1 U dxz - 31 -0.127093 -0.239351 1 U dyz 23 0.180663 0.186210 1 U dxz - 28 -0.210078 -0.097469 1 U dxy 32 0.215895 -0.075048 1 U dzz + 105 0.502218 0.047564 1 U dyz 103 0.096699 -0.404203 1 U dxz + 99 0.382630 0.036238 1 U dyz 97 0.073673 -0.307955 1 U dxz + 32 0.048088 -0.302140 1 U dzz 102 0.187492 -0.226140 1 U dxy + 29 0.006652 -0.244782 1 U dxz 31 -0.057291 -0.232792 1 U dyz + 26 0.036637 -0.230195 1 U dzz 96 0.142846 -0.172292 1 U dxy Vector 25 Occ=0.000000D+00 E=-2.105833D+00 - MO Center= -1.9D-11, 9.4D-12, 3.2D-12, r^2= 3.4D-01 + MO Center= 3.9D-13, 5.8D-13, 7.8D-15, r^2= 3.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 103 0.283287 -0.276023 1 U dxz 28 -0.027683 0.352077 1 U dxy - 102 0.127462 -0.309905 1 U dxy 105 0.303706 -0.068790 1 U dyz - 97 0.215831 -0.210297 1 U dxz 29 -0.249826 0.134257 1 U dxz - 22 -0.021091 0.268241 1 U dxy 31 0.261719 -0.060079 1 U dyz - 96 0.097111 -0.236111 1 U dxy 99 0.231388 -0.052410 1 U dyz + 28 0.414314 -0.280775 1 U dxy 103 -0.050948 -0.416199 1 U dxz + 22 0.315658 -0.213917 1 U dxy 31 -0.104069 0.309378 1 U dyz + 97 -0.038816 -0.317094 1 U dxz 27 0.110574 0.276838 1 U dxx + 25 -0.079288 0.235710 1 U dyz 105 0.001885 0.229827 1 U dyz + 21 0.084244 0.210917 1 U dxx 30 -0.170200 -0.137476 1 U dyy Vector 26 Occ=0.000000D+00 E=-2.105833D+00 - MO Center= -2.2D-11, 3.5D-12, 6.2D-12, r^2= 4.8D-01 + MO Center= 3.7D-13, -3.6D-14, 3.9D-13, r^2= 3.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 0.375081 0.125906 1 U dxz 102 0.177664 0.305270 1 U dxy - 28 0.249146 0.223890 1 U dxy 31 0.303569 -0.069810 1 U dyz - 23 0.285767 0.095925 1 U dxz 103 0.283275 0.012607 1 U dxz - 96 0.135359 0.232580 1 U dxy 105 -0.261753 0.059385 1 U dyz - 22 0.189820 0.170578 1 U dxy 25 0.231284 -0.053187 1 U dyz + 102 0.382936 -0.377350 1 U dxy 29 -0.420742 -0.188682 1 U dxz + 96 0.291752 -0.287496 1 U dxy 23 -0.320555 -0.143753 1 U dxz + 101 -0.266031 -0.190539 1 U dxx 105 -0.251344 0.051766 1 U dyz + 95 -0.202684 -0.145168 1 U dxx 104 0.111319 0.192397 1 U dyy + 31 0.194254 0.043392 1 U dyz 99 -0.191494 0.039439 1 U dyz Vector 27 Occ=0.000000D+00 E=-1.988793D+00 - MO Center= -1.9D-11, 4.8D-12, 5.1D-12, r^2= 5.6D-01 + MO Center= 7.5D-13, 7.5D-13, 8.9D-13, r^2= 4.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 -0.356444 -0.453541 1 U dyz 29 -0.269078 0.351936 1 U dxz - 28 0.361586 -0.200647 1 U dxy 25 -0.204201 -0.259827 1 U dyz - 27 -0.199696 -0.226925 1 U dxx 102 0.208253 0.172971 1 U dxy - 23 -0.154151 0.201619 1 U dxz 22 0.207147 -0.114948 1 U dxy - 103 -0.198746 -0.092264 1 U dxz 32 0.188402 0.072390 1 U dzz + 102 0.371124 0.380642 1 U dxy 29 -0.386993 0.294536 1 U dxz + 31 -0.381948 -0.182712 1 U dyz 105 0.366423 0.158713 1 U dyz + 103 0.224272 0.320100 1 U dxz 96 0.212612 0.218064 1 U dxy + 23 -0.221703 0.168736 1 U dxz 25 -0.218812 -0.104673 1 U dyz + 99 0.209918 0.090925 1 U dyz 97 0.128482 0.183381 1 U dxz Vector 28 Occ=0.000000D+00 E=-1.988793D+00 - MO Center= -4.3D-12, 2.2D-12, 2.1D-12, r^2= 1.6D-01 + MO Center= 4.8D-13, 6.3D-13, 4.8D-13, r^2= 2.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 0.217559 -0.534520 1 U dyz 103 0.355873 0.264182 1 U dxz - 102 -0.402716 -0.093051 1 U dxy 99 0.124636 -0.306219 1 U dyz - 101 0.129285 -0.273027 1 U dxx 28 0.152534 -0.223759 1 U dxy - 97 0.203874 0.151346 1 U dxz 96 -0.230710 -0.053308 1 U dxy - 29 -0.165518 0.143338 1 U dxz 106 -0.161072 0.121440 1 U dzz + 28 -0.300687 0.476281 1 U dxy 103 -0.438019 -0.208746 1 U dxz + 105 -0.329099 0.260970 1 U dyz 31 -0.316241 0.256143 1 U dyz + 29 -0.148353 0.306189 1 U dxz 22 -0.172259 0.272854 1 U dxy + 97 -0.250935 -0.119587 1 U dxz 99 -0.188536 0.149506 1 U dyz + 25 -0.181170 0.146741 1 U dyz 106 -0.202248 -0.005026 1 U dzz Vector 29 Occ=0.000000D+00 E=-1.988793D+00 - MO Center= -7.0D-12, 5.1D-12, 7.3D-12, r^2= 6.6D-01 + MO Center= 8.1D-14, 5.0D-14, 3.1D-13, r^2= 2.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 103 -0.434721 0.047801 1 U dxz 32 0.386787 -0.069790 1 U dzz - 28 -0.065068 0.370467 1 U dxy 30 -0.354660 0.013355 1 U dyy - 105 -0.091779 -0.338853 1 U dyz 97 -0.249045 0.027384 1 U dxz - 26 0.221585 -0.039982 1 U dzz 102 0.217199 0.056653 1 U dxy - 31 0.091194 0.199830 1 U dyz 22 -0.037277 0.212235 1 U dxy + 31 0.312007 0.483396 1 U dyz 29 -0.298007 -0.271477 1 U dxz + 106 -0.390702 0.020265 1 U dzz 25 0.178744 0.276931 1 U dyz + 104 0.326196 -0.017449 1 U dyy 102 -0.277108 0.168996 1 U dxy + 23 -0.170724 -0.155525 1 U dxz 103 0.226182 0.027374 1 U dxz + 100 -0.223827 0.011609 1 U dzz 105 0.040964 -0.203105 1 U dyz Vector 30 Occ=0.000000D+00 E=-1.988793D+00 - MO Center= -9.0D-12, 4.6D-13, -1.4D-12, r^2= 3.6D-01 + MO Center= 4.0D-14, 1.5D-13, 4.1D-14, r^2= 8.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 -0.434628 0.047176 1 U dxz 106 -0.392746 0.015459 1 U dzz - 102 0.143396 0.347544 1 U dxy 104 0.349204 -0.063569 1 U dyy - 31 -0.016258 0.350863 1 U dyz 23 -0.248992 0.027026 1 U dxz - 100 -0.224998 0.008856 1 U dzz 28 0.199965 -0.102181 1 U dxy - 105 -0.045737 0.214891 1 U dyz 96 0.082149 0.199103 1 U dxy + 105 0.553403 0.198654 1 U dyz 32 0.041738 0.390041 1 U dzz + 103 -0.282131 -0.226680 1 U dxz 30 -0.038694 -0.354832 1 U dyy + 99 0.317036 0.113806 1 U dyz 28 -0.156262 0.276042 1 U dxy + 26 0.023911 0.223449 1 U dzz 97 -0.161629 -0.129862 1 U dxz + 31 0.191321 -0.073990 1 U dyz 24 -0.022167 -0.203278 1 U dyy Vector 31 Occ=0.000000D+00 E=-1.988793D+00 - MO Center= -2.7D-11, 9.5D-12, 9.6D-12, r^2= 7.0D-01 + MO Center= 1.2D-12, 5.1D-13, 2.7D-13, r^2= 6.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 0.093321 0.459463 1 U dxz 31 -0.437645 0.083237 1 U dyz - 28 0.089949 0.420513 1 U dxy 27 0.362228 -0.022860 1 U dxx - 102 0.359343 -0.008737 1 U dxy 103 0.303944 0.044230 1 U dxz - 23 0.053462 0.263219 1 U dxz 25 -0.250720 0.047685 1 U dyz - 22 0.051531 0.240905 1 U dxy 21 0.207515 -0.013096 1 U dxx + 28 0.307065 -0.445273 1 U dxy 27 -0.389451 -0.263885 1 U dxx + 103 -0.333630 -0.220706 1 U dxz 22 0.175913 -0.255090 1 U dxy + 30 0.246761 0.110747 1 U dyy 21 -0.223111 -0.151176 1 U dxx + 97 -0.191131 -0.126439 1 U dxz 32 0.142691 0.153138 1 U dzz + 29 -0.091696 0.156146 1 U dxz 31 -0.126075 0.096532 1 U dyz Vector 32 Occ=0.000000D+00 E=-1.988793D+00 - MO Center= -9.3D-12, 2.2D-12, 2.2D-12, r^2= 2.4D-01 + MO Center= 3.1D-13, 1.9D-14, 2.9D-13, r^2= 1.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 103 -0.293602 0.365127 1 U dxz 105 0.350458 0.274649 1 U dyz - 102 -0.273121 0.332464 1 U dxy 101 -0.311477 -0.186678 1 U dxx - 28 0.315016 0.172600 1 U dxy 29 0.290491 0.100235 1 U dxz - 97 -0.168200 0.209176 1 U dxz 99 0.200772 0.157342 1 U dyz - 96 -0.156467 0.190464 1 U dxy 95 -0.178441 -0.106945 1 U dxx + 102 0.210700 -0.514209 1 U dxy 101 0.446017 0.176538 1 U dxx + 29 -0.377825 -0.142377 1 U dxz 96 0.120707 -0.294583 1 U dxy + 104 -0.263310 -0.146707 1 U dyy 95 0.255516 0.101136 1 U dxx + 23 -0.216450 -0.081566 1 U dxz 106 -0.182707 -0.029831 1 U dzz + 98 -0.150846 -0.084046 1 U dyy Vector 33 Occ=0.000000D+00 E=-1.827829D+00 - MO Center= 1.0D-11, -6.5D-14, 3.5D-11, r^2= 2.5D-04 + MO Center= -1.1D-12, -5.8D-15, 1.1D-12, r^2= 1.3D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 76 1.007516 -0.000626 1 U s 75 0.835398 -0.000519 1 U s - 77 0.598810 -0.000372 1 U s 106 -0.522493 0.000325 1 U dzz - 104 -0.522493 0.000325 1 U dyy 101 -0.522493 0.000325 1 U dxx - 78 0.312938 -0.000194 1 U s 107 -0.193449 0.000120 1 U dxx - 110 -0.193449 0.000120 1 U dyy 112 -0.193449 0.000120 1 U dzz + 76 -1.007514 0.000240 1 U s 75 -0.835396 0.000199 1 U s + 77 -0.598806 0.000142 1 U s 106 0.522492 -0.000124 1 U dzz + 104 0.522492 -0.000124 1 U dyy 101 0.522492 -0.000124 1 U dxx + 78 -0.312939 0.000074 1 U s 107 0.193449 -0.000046 1 U dxx + 110 0.193449 -0.000046 1 U dyy 112 0.193449 -0.000046 1 U dzz Vector 34 Occ=0.000000D+00 E=-1.827829D+00 - MO Center= -1.3D-09, -6.0D-10, 2.6D-10, r^2= 2.1D+00 + MO Center= 9.3D-11, -4.8D-11, 2.1D-11, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 2 -0.966344 -0.285073 1 U s 1 -0.801260 -0.236373 1 U s - 3 -0.574340 -0.169431 1 U s 32 0.501142 0.147838 1 U dzz - 30 0.501142 0.147838 1 U dyy 27 0.501142 0.147838 1 U dxx - 4 -0.300150 -0.088545 1 U s 33 0.185544 0.054736 1 U dxx - 36 0.185544 0.054736 1 U dyy 38 0.185544 0.054736 1 U dzz + 2 0.712067 -0.712773 1 U s 1 0.590421 -0.591007 1 U s + 3 0.423210 -0.423629 1 U s 32 -0.369274 0.369641 1 U dzz + 30 -0.369274 0.369641 1 U dyy 27 -0.369274 0.369641 1 U dxx + 4 0.221172 -0.221391 1 U s 33 -0.136721 0.136857 1 U dxx + 36 -0.136721 0.136857 1 U dyy 38 -0.136721 0.136857 1 U dzz Vector 35 Occ=0.000000D+00 E=-1.609205D+00 - MO Center= 9.7D-11, -1.7D-12, -9.9D-10, r^2= 7.7D-01 + MO Center= -4.8D-13, -6.3D-13, -1.3D-10, r^2= 8.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 1.250595 -0.443112 1 U pz 90 0.443112 1.250595 1 U py - 89 1.250595 -0.443112 1 U px 11 -0.639772 0.226685 1 U pz - 84 -0.226685 -0.639772 1 U py 83 -0.639772 0.226685 1 U px - 14 0.508736 -0.180256 1 U pz 87 0.180256 0.508736 1 U py - 86 0.508736 -0.180256 1 U px 72 -0.446290 0.158130 1 U fyyz + 90 -0.230273 1.308707 1 U py 89 1.308707 0.230273 1 U px + 17 1.308707 0.230273 1 U pz 84 0.117802 -0.669500 1 U py + 83 -0.669500 -0.117802 1 U px 11 -0.669500 -0.117802 1 U pz + 14 0.532375 0.093674 1 U pz 86 0.532375 0.093674 1 U px + 87 -0.093674 0.532375 1 U py 145 0.082176 -0.467028 1 U fyyy Vector 36 Occ=0.000000D+00 E=-1.609205D+00 - MO Center= 3.1D-09, -1.4D-11, 1.5D-10, r^2= 8.6D-01 + MO Center= -1.3D-10, -6.5D-13, -8.0D-13, r^2= 8.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 -1.326777 0.000000 1 U pz 16 0.000000 -1.326777 1 U py - 15 1.326777 0.000000 1 U px 85 0.678745 0.000000 1 U pz - 10 0.000000 0.678745 1 U py 9 -0.678745 0.000000 1 U px - 88 -0.539726 0.000000 1 U pz 13 0.000000 -0.539726 1 U py - 12 0.539726 0.000000 1 U px 146 0.473476 0.000000 1 U fyyz + 16 0.000000 1.328811 1 U py 91 1.328811 0.000000 1 U pz + 15 -1.328811 0.000000 1 U px 10 0.000000 -0.679785 1 U py + 9 0.679785 0.000000 1 U px 85 -0.679785 0.000000 1 U pz + 12 -0.540553 0.000000 1 U px 88 0.540553 0.000000 1 U pz + 13 0.000000 0.540553 1 U py 71 0.000000 -0.474202 1 U fyyy Vector 37 Occ=0.000000D+00 E=-1.415306D+00 - MO Center= -1.4D-09, -1.1D-10, -1.0D-10, r^2= 1.3D+00 + MO Center= 1.5D-12, 7.9D-13, 1.9D-12, r^2= 5.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 0.621282 -0.067168 1 U px 9 -0.507441 0.054860 1 U px - 90 0.486437 -0.136318 1 U py 84 -0.397305 0.111339 1 U py - 91 0.410993 0.000000 1 U pz 17 0.064259 0.359140 1 U pz - 85 -0.335685 0.000000 1 U pz 11 -0.052485 -0.293333 1 U pz - 16 0.067168 0.210289 1 U py 55 0.188100 -0.020336 1 U fxxx + 17 0.265451 -0.506328 1 U pz 89 0.190470 0.459809 1 U px + 11 -0.216810 0.413549 1 U pz 90 -0.046519 -0.455920 1 U py + 83 -0.155568 -0.375554 1 U px 84 0.037995 0.372378 1 U py + 16 -0.299317 0.182475 1 U py 15 0.045494 0.299317 1 U px + 10 0.244470 -0.149039 1 U py 9 -0.037158 -0.244470 1 U px Vector 38 Occ=0.000000D+00 E=-1.415306D+00 - MO Center= -7.4D-11, 2.7D-11, -3.4D-11, r^2= 8.5D-02 + MO Center= 1.7D-12, 2.6D-12, 1.9D-12, r^2= 7.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 -0.043024 -0.623415 1 U px 83 0.035141 0.509184 1 U px - 16 -0.048771 0.502853 1 U py 10 0.039834 -0.410713 1 U py - 17 0.072410 0.404434 1 U pz 91 -0.364761 0.000000 1 U pz - 11 -0.059142 -0.330328 1 U pz 85 0.297924 0.000000 1 U pz - 90 -0.218981 -0.029386 1 U py 129 -0.013026 -0.188746 1 U fxxx + 91 0.548227 0.000000 1 U pz 15 0.302449 0.383125 1 U px + 16 -0.383125 -0.245777 1 U py 85 -0.447770 0.000000 1 U pz + 9 -0.247029 -0.312922 1 U px 90 -0.325074 0.190960 1 U py + 10 0.312922 0.200741 1 U py 89 -0.264288 -0.191428 1 U px + 84 0.265508 -0.155968 1 U py 83 0.215860 0.156351 1 U px Vector 39 Occ=0.000000D+00 E=-1.415306D+00 - MO Center= -1.0D-09, 1.1D-10, 1.7D-10, r^2= 8.2D-01 + MO Center= 9.2D-12, 4.8D-11, 6.9D-11, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 0.595754 -0.034958 1 U py 15 -0.499779 -0.047416 1 U px - 17 0.075032 0.481824 1 U pz 84 -0.486591 0.028553 1 U py - 9 0.408202 0.038728 1 U px 11 -0.061284 -0.393537 1 U pz - 91 -0.372735 0.000000 1 U pz 85 0.304437 0.000000 1 U pz - 130 0.180372 -0.010584 1 U fxxy 135 0.180372 -0.010584 1 U fyyy + 17 -0.486698 0.275667 1 U pz 89 0.445798 0.173530 1 U px + 11 0.397516 -0.225154 1 U pz 90 0.449196 0.040901 1 U py + 83 -0.364110 -0.141732 1 U px 16 -0.330456 -0.181710 1 U py + 84 -0.366886 -0.033406 1 U py 15 -0.041979 0.330456 1 U px + 10 0.269904 0.148414 1 U py 9 0.034287 -0.269904 1 U px Vector 40 Occ=0.000000D+00 E=-1.415306D+00 - MO Center= -4.7D-11, -2.3D-11, 2.5D-11, r^2= 5.7D-02 + MO Center= 4.2D-11, 4.9D-11, 1.6D-11, r^2= 8.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.056862 0.594122 1 U py 89 0.123576 0.486645 1 U px - 91 -0.487522 0.000000 1 U pz 10 -0.046443 -0.485258 1 U py - 83 -0.100933 -0.397475 1 U px 85 0.398191 0.000000 1 U pz - 17 -0.057370 -0.368210 1 U pz 11 0.046858 0.300741 1 U pz - 56 0.017216 0.179877 1 U fxxy 61 0.017216 0.179877 1 U fyyy + 91 -0.582874 0.000000 1 U pz 15 -0.318385 0.369228 1 U px + 85 0.476068 0.000000 1 U pz 16 -0.369228 0.264489 1 U py + 9 0.260044 -0.301571 1 U px 10 0.301571 -0.216024 1 U py + 90 -0.187134 0.296560 1 U py 89 -0.186471 -0.246510 1 U px + 84 0.152844 -0.242218 1 U py 83 0.152302 0.201339 1 U px Vector 41 Occ=0.000000D+00 E=-1.130444D+00 - MO Center= -4.6D-10, -1.5D-11, -4.6D-11, r^2= 9.2D-01 + MO Center= 8.3D-12, 9.4D-12, 4.2D-12, r^2= 3.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 1.161383 0.598484 1 U fxyz 137 -0.809021 -0.241666 1 U fyzz - 131 -0.765605 -0.277806 1 U fxxz 133 0.523102 -0.517254 1 U fxyz - 62 0.149352 -0.688654 1 U fyyz 130 0.524517 0.385263 1 U fxxy - 60 -0.549319 -0.215743 1 U fxzz 136 0.466407 0.277806 1 U fyyz - 49 -0.475126 -0.244842 1 U fxyz 56 -0.029553 -0.498471 1 U fxxy + 136 1.054060 0.428342 1 U fyyz 63 0.303214 -0.942113 1 U fyzz + 59 0.061005 -0.893914 1 U fxyz 133 0.659383 -0.552416 1 U fxyz + 58 -0.565173 -0.072173 1 U fxyy 132 0.555758 -0.030117 1 U fxyy + 130 -0.030043 -0.527494 1 U fxxy 126 -0.431220 -0.175236 1 U fyyz + 131 -0.175476 -0.428342 1 U fxxz 61 -0.125129 0.404808 1 U fyyy Vector 42 Occ=0.000000D+00 E=-1.130444D+00 - MO Center= -1.7D-10, 1.9D-11, -4.0D-12, r^2= 3.1D-01 + MO Center= 1.7D-11, 2.1D-11, 1.4D-11, r^2= 7.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 0.346531 1.265574 1 U fxyz 63 0.071206 0.843321 1 U fyzz - 57 0.112628 0.796876 1 U fxxz 59 0.604135 -0.406626 1 U fxyz - 136 -0.706343 0.004749 1 U fyyz 56 -0.270575 -0.594963 1 U fxxy - 134 -0.097239 -0.569064 1 U fxzz 62 -0.175066 -0.519405 1 U fyyz - 123 -0.141767 -0.517751 1 U fxyz 130 -0.484333 -0.134321 1 U fxxy + 133 -1.023276 0.084640 1 U fxyz 62 -0.473100 -0.871463 1 U fyyz + 59 0.363714 -0.854509 1 U fxyz 137 -0.784740 0.361865 1 U fyzz + 56 0.719502 -0.055307 1 U fxxy 58 0.015627 -0.719502 1 U fxyy + 132 0.023237 -0.513750 1 U fxyy 57 0.469407 0.092724 1 U fxxz + 134 -0.356941 0.253579 1 U fxzz 123 0.418626 -0.034626 1 U fxyz Vector 43 Occ=0.000000D+00 E=-1.130444D+00 - MO Center= -1.4D-10, -1.2D-10, 4.3D-11, r^2= 5.8D-01 + MO Center= 2.7D-11, 1.5D-11, 2.2D-11, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 132 0.536281 0.840415 1 U fxyy 134 -0.676249 -0.667420 1 U fxzz - 62 0.440333 0.625368 1 U fyyz 59 0.573686 -0.481388 1 U fxyz - 137 0.567703 -0.486989 1 U fyzz 130 0.531634 -0.245471 1 U fxxy - 57 0.432096 0.300974 1 U fxxz 135 -0.366446 0.244153 1 U fyyy - 64 -0.290810 -0.308781 1 U fzzz 122 -0.219395 -0.343817 1 U fxyy + 60 0.963448 0.042663 1 U fxzz 131 0.922377 0.224581 1 U fxxz + 56 -0.503091 0.444401 1 U fxxy 59 0.579081 0.146415 1 U fxyz + 63 -0.042663 -0.567613 1 U fyzz 62 -0.302471 -0.472114 1 U fyyz + 58 0.061636 0.503091 1 U fxyy 132 -0.477461 -0.044639 1 U fxyy + 137 -0.438586 0.146944 1 U fyzz 130 0.051021 0.438005 1 U fxxy Vector 44 Occ=0.000000D+00 E=-1.130444D+00 - MO Center= -4.6D-10, 1.1D-10, 9.7D-11, r^2= 1.2D+00 + MO Center= 6.5D-12, 5.3D-12, 2.8D-12, r^2= 2.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 58 0.981879 -0.191196 1 U fxyy 60 -0.946379 -0.032391 1 U fxzz - 136 -0.758816 0.106920 1 U fyyz 133 -0.051885 -0.746101 1 U fxyz - 63 0.032391 0.746983 1 U fyzz 56 0.191196 0.558538 1 U fxxy - 131 -0.511205 -0.106920 1 U fxxz 61 -0.074529 -0.435174 1 U fyyy - 138 0.423341 0.000000 1 U fzzz 48 -0.401690 0.078219 1 U fxyy + 134 0.056601 -0.850726 1 U fxzz 130 -0.376921 0.762600 1 U fxxy + 57 0.178609 0.794426 1 U fxxz 132 -0.762508 -0.027784 1 U fxyy + 133 -0.413438 -0.549470 1 U fxyz 59 0.220821 0.640870 1 U fxyz + 137 0.545821 -0.056970 1 U fyzz 56 0.474896 0.028540 1 U fxxy + 58 -0.019658 -0.474896 1 U fxyy 136 0.383107 0.102961 1 U fyyz Vector 45 Occ=0.000000D+00 E=-1.130444D+00 - MO Center= -5.1D-10, 2.3D-10, 5.5D-11, r^2= 1.1D+00 + MO Center= 7.1D-13, -3.8D-12, 4.6D-12, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 1.124800 -0.565041 1 U fxyz 131 0.821093 -0.414138 1 U fxxz - 60 0.674573 -0.233437 1 U fxzz 130 0.625895 -0.329108 1 U fxxy - 137 -0.623589 0.226124 1 U fyzz 56 0.308667 0.499630 1 U fxxy - 133 0.338907 0.445054 1 U fxyz 132 0.292710 0.476394 1 U fxyy - 49 -0.460160 0.231160 1 U fxyz 62 -0.155399 -0.473319 1 U fyyz + 59 1.416173 -0.352751 1 U fxyz 137 -0.373717 0.628989 1 U fyzz + 134 0.388171 -0.572460 1 U fxzz 62 -0.506082 -0.400107 1 U fyyz + 131 -0.593254 0.201172 1 U fxxz 57 -0.256788 0.549164 1 U fxxz + 49 -0.579361 0.144312 1 U fxyz 60 -0.565897 0.030524 1 U fxzz + 56 -0.481423 -0.271804 1 U fxxy 130 0.443605 -0.234841 1 U fxxy Vector 46 Occ=0.000000D+00 E=-1.130444D+00 - MO Center= -1.8D-10, 8.9D-11, -1.8D-11, r^2= 4.2D-01 + MO Center= 8.7D-12, -5.3D-12, 5.7D-12, r^2= 8.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 -0.282576 1.220301 1 U fxyz 57 0.210767 -0.901553 1 U fxxz - 134 -0.071013 0.716758 1 U fxzz 56 0.171266 -0.682580 1 U fxxy - 63 -0.072171 0.656227 1 U fyzz 130 0.559057 0.181315 1 U fxxy - 59 -0.518183 -0.225664 1 U fxyz 58 -0.529390 -0.171266 1 U fxyy - 123 0.115603 -0.499230 1 U fxyz 136 -0.494253 -0.039139 1 U fyyz + 133 1.459940 -0.108667 1 U fxyz 57 0.722735 0.077340 1 U fxxz + 134 -0.629477 0.088990 1 U fxzz 60 -0.428809 -0.468821 1 U fxzz + 130 -0.369995 0.485318 1 U fxxy 123 -0.597267 0.044456 1 U fxyz + 63 0.468821 0.362633 1 U fyzz 58 0.146122 0.549035 1 U fxyy + 56 -0.549035 -0.051739 1 U fxxy 131 -0.325178 -0.442084 1 U fxxz Vector 47 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -7.6D-10, 5.5D-11, 8.4D-11, r^2= 1.5D+00 + MO Center= 1.6D-11, 2.1D-11, 2.1D-11, r^2= 9.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 -1.483285 0.898268 1 U fxyz 49 0.651229 -0.394380 1 U fxyz - 132 0.397349 0.546303 1 U fxyy 60 0.635348 -0.185286 1 U fxzz - 69 -0.561514 0.340050 1 U fxyz 56 -0.127951 -0.618790 1 U fxxy - 131 -0.470342 0.236538 1 U fxxz 137 -0.251214 0.438452 1 U fyzz - 134 -0.154996 -0.472389 1 U fxzz 62 -0.010683 -0.490429 1 U fyyz + 59 0.684330 -0.934288 1 U fxyz 63 0.481639 -0.814704 1 U fyzz + 133 -0.845587 0.331570 1 U fxyz 58 0.574834 0.350166 1 U fxyy + 136 -0.648919 -0.058846 1 U fyyz 62 0.487150 0.254242 1 U fyyz + 49 -0.300452 0.410194 1 U fxyz 60 0.107508 -0.481639 1 U fxzz + 69 0.259060 -0.353684 1 U fxyz 61 -0.136337 0.407918 1 U fyyy Vector 48 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -1.7D-10, 6.0D-11, 6.9D-11, r^2= 4.5D-01 + MO Center= 2.2D-11, 2.6D-11, 1.9D-11, r^2= 9.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 1.723895 -0.222818 1 U fxyz 123 -0.756868 0.097827 1 U fxyz - 58 -0.031264 -0.679161 1 U fxyy 143 0.652600 -0.084350 1 U fxyz - 134 -0.603742 0.249949 1 U fxzz 130 -0.287605 -0.565799 1 U fxxy - 57 -0.506158 0.106396 1 U fxxz 63 -0.466948 -0.185945 1 U fyzz - 60 0.174657 0.466948 1 U fxzz 136 -0.297354 -0.394999 1 U fyyz + 133 -0.888649 -0.880676 1 U fxyz 59 -0.983494 -0.086917 1 U fxyz + 137 -0.484965 -0.627278 1 U fyzz 136 -0.653639 0.337503 1 U fyyz + 132 -0.510224 0.368131 1 U fxyy 62 -0.583819 -0.006782 1 U fyyz + 123 0.390157 0.386657 1 U fxyz 58 -0.516563 0.152101 1 U fxyy + 130 0.123616 -0.466765 1 U fxxy 143 -0.336407 -0.333389 1 U fxyz Vector 49 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -1.2D-10, -3.5D-11, -4.5D-11, r^2= 4.3D-01 + MO Center= 1.8D-11, 1.1D-11, 1.4D-11, r^2= 7.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 137 -1.054937 -0.150012 1 U fyzz 62 -0.262377 1.009164 1 U fyyz - 56 -0.326387 0.452516 1 U fxxy 131 -0.550086 0.081445 1 U fxxz - 136 0.513370 -0.081445 1 U fyyz 60 0.489253 -0.138394 1 U fxzz - 58 -0.391683 -0.269439 1 U fxyy 63 0.138394 0.452537 1 U fyzz - 127 0.463165 0.065862 1 U fyzz 52 0.115195 -0.443068 1 U fyyz + 63 -0.192148 -0.834404 1 U fyzz 130 0.597782 -0.436293 1 U fxxy + 57 0.453783 0.578960 1 U fxxz 136 -0.710557 0.015370 1 U fyyz + 59 -0.173478 0.674000 1 U fxyz 56 0.575518 0.197965 1 U fxxy + 60 -0.551043 0.192148 1 U fxzz 132 -0.099293 -0.511043 1 U fxyy + 134 0.116783 0.492221 1 U fxzz 133 0.353556 0.247695 1 U fxyz Vector 50 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -2.6D-11, 2.0D-11, -6.3D-12, r^2= 7.8D-02 + MO Center= 1.3D-11, 9.8D-12, 4.3D-12, r^2= 5.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 63 -0.088075 -1.062112 1 U fyzz 136 -1.015896 0.205966 1 U fyyz - 130 -0.471110 0.303248 1 U fxxy 57 0.107984 -0.547748 1 U fxxz - 62 -0.112547 0.507906 1 U fyyz 134 0.154737 -0.487609 1 U fxzz - 132 0.256495 0.410970 1 U fxyy 137 -0.447767 -0.159299 1 U fyzz - 53 0.038669 0.466315 1 U fyzz 126 0.446024 -0.090428 1 U fyyz + 56 -0.377988 0.800271 1 U fxxy 137 0.864032 0.111923 1 U fyzz + 133 -0.579356 0.499492 1 U fxyz 62 0.055284 -0.724654 1 U fyyz + 131 -0.627427 -0.032995 1 U fxxz 130 -0.354410 -0.469680 1 U fxxy + 58 -0.550525 -0.088310 1 U fxyy 134 0.217089 0.492407 1 U fxzz + 132 -0.413040 0.215031 1 U fxyy 60 0.377681 -0.256683 1 U fxzz Vector 51 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -3.1D-10, 8.9D-11, 1.1D-10, r^2= 7.9D-01 + MO Center= 2.4D-11, 1.2D-11, 2.3D-11, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 132 -0.393079 -0.769101 1 U fxyy 60 0.825869 0.184397 1 U fxzz - 130 0.674690 -0.355253 1 U fxxy 131 -0.705181 -0.175688 1 U fxxz - 134 0.402119 0.307959 1 U fxzz 58 -0.465125 0.031491 1 U fxyy - 136 -0.425651 0.175688 1 U fyyz 137 0.449634 0.026290 1 U fyzz - 57 0.364293 0.213547 1 U fxxz 135 -0.374774 0.109654 1 U fyyy + 131 0.858309 -0.074556 1 U fxxz 59 0.226719 -0.803313 1 U fxyz + 60 -0.817667 -0.128233 1 U fxzz 62 0.789129 0.113906 1 U fyyz + 132 -0.556296 0.211116 1 U fxyy 58 -0.378704 0.250535 1 U fxyy + 134 0.329645 -0.294790 1 U fxzz 57 -0.072012 -0.408150 1 U fxxz + 133 -0.405579 -0.081284 1 U fxyz 55 0.398790 -0.040767 1 U fxxx Vector 52 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -4.9D-10, 2.1D-10, 1.2D-10, r^2= 1.5D+00 + MO Center= 1.3D-11, 7.2D-12, 1.6D-11, r^2= 9.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 58 -0.127627 0.855053 1 U fxyy 134 -0.721394 0.438054 1 U fxzz - 56 0.758959 0.118547 1 U fxxy 57 -0.613298 0.388921 1 U fxxz - 60 0.281842 -0.421433 1 U fxzz 132 0.446435 -0.119847 1 U fxyy - 63 0.421433 -0.166840 1 U fyzz 62 -0.451080 -0.032593 1 U fyyz - 131 -0.272762 0.325339 1 U fxxz 61 -0.393464 0.016097 1 U fyyy + 133 -0.327893 -0.683810 1 U fxyz 134 0.533770 -0.536463 1 U fxzz + 57 0.613847 -0.389262 1 U fxxz 132 0.702627 0.087497 1 U fxyy + 136 -0.588195 0.234293 1 U fyyz 130 0.059703 0.622549 1 U fxxy + 58 -0.619808 -0.053269 1 U fxyy 60 0.460199 0.070346 1 U fxzz + 129 -0.412132 0.149655 1 U fxxx 56 -0.217215 0.277903 1 U fxxy Vector 53 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -5.0D-10, 1.3D-10, 1.6D-10, r^2= 1.2D+00 + MO Center= 1.9D-12, -2.8D-12, 2.2D-12, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 -1.133209 1.001731 1 U fxyz 130 0.545512 -0.614461 1 U fxxy - 131 0.733839 -0.341037 1 U fxxz 49 0.497530 -0.439805 1 U fxyz - 58 -0.505959 0.372395 1 U fxyy 69 -0.428989 0.379217 1 U fxyz - 133 -0.146065 -0.525068 1 U fxyz 60 -0.471305 0.268004 1 U fxzz - 137 -0.501797 0.179454 1 U fyzz 136 -0.370123 0.341037 1 U fyyz + 59 1.186962 -0.731451 1 U fxyz 57 -0.724395 -0.018776 1 U fxxz + 134 -0.358669 0.574705 1 U fxzz 58 -0.646286 -0.053883 1 U fxyy + 49 -0.521130 0.321140 1 U fxyz 63 -0.551164 -0.213891 1 U fyzz + 60 0.142649 0.551164 1 U fxzz 130 -0.266126 0.501332 1 U fxxy + 56 0.137018 0.519535 1 U fxxy 69 0.449337 -0.276898 1 U fxyz Vector 54 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -3.9D-10, 1.8D-10, 5.1D-11, r^2= 8.9D-01 + MO Center= -4.7D-13, 5.6D-13, 6.3D-14, r^2= 7.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 -1.285669 0.782911 1 U fxyz 56 -0.745629 0.339438 1 U fxxy - 57 -0.548944 0.603951 1 U fxxz 123 0.564467 -0.343733 1 U fxyz - 132 -0.503027 0.372967 1 U fxyy 143 -0.486705 0.296380 1 U fxyz - 134 -0.401597 0.375005 1 U fxzz 59 -0.457893 -0.294694 1 U fxyz - 63 0.318419 -0.425013 1 U fyzz 62 0.435762 -0.256024 1 U fyyz + 133 -1.311018 -0.234089 1 U fxyz 131 0.617270 -0.413817 1 U fxxz + 137 0.464410 -0.452983 1 U fyzz 56 -0.480024 -0.423096 1 U fxxy + 134 0.210992 0.587145 1 U fxzz 132 0.545584 -0.277255 1 U fxyy + 123 0.575596 0.102775 1 U fxyz 60 -0.500226 -0.241692 1 U fxzz + 62 -0.482851 -0.217363 1 U fyyz 130 0.030208 0.515715 1 U fxxy - Vector 55 Occ=0.000000D+00 E=-1.076535D+00 - MO Center= -1.7D-10, 6.8D-11, 8.6D-12, r^2= 1.8D+00 + Vector 55 Occ=0.000000D+00 E=-1.076534D+00 + MO Center= 3.1D-11, 2.2D-11, 2.0D-11, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 0.916318 0.142817 1 U dyz 34 -0.025579 -0.834492 1 U dxy - 35 -0.132570 0.703640 1 U dxz 112 0.091796 -0.539986 1 U dzz - 109 -0.468461 -0.095881 1 U dxz 33 0.434318 0.023434 1 U dxx - 36 -0.400174 0.049013 1 U dyy 111 0.121460 0.366030 1 U dyz - 110 -0.051022 0.376332 1 U dyy 31 -0.348797 -0.054364 1 U dyz + 34 -0.594283 0.641449 1 U dxy 37 0.169696 0.749203 1 U dyz + 109 0.750191 0.116073 1 U dxz 33 -0.463880 -0.236785 1 U dxx + 111 0.478210 0.108742 1 U dyz 35 -0.460342 0.159751 1 U dxz + 112 0.403182 -0.109816 1 U dzz 36 0.177569 0.357498 1 U dyy + 110 -0.346021 0.059880 1 U dyy 28 0.226214 -0.244168 1 U dxy - Vector 56 Occ=0.000000D+00 E=-1.076535D+00 - MO Center= 4.5D-11, -2.8D-11, 1.9D-10, r^2= 1.1D+00 + Vector 56 Occ=0.000000D+00 E=-1.076534D+00 + MO Center= 7.6D-12, 6.2D-12, 8.3D-12, r^2= 4.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.380350 0.845976 1 U dyz 108 -0.685200 -0.476649 1 U dxy - 109 0.662123 0.272864 1 U dxz 38 0.502700 0.217738 1 U dzz - 35 -0.175135 0.444781 1 U dxz 107 -0.217262 0.376660 1 U dxx - 110 0.259388 -0.308540 1 U dyy 37 -0.240419 -0.301514 1 U dyz - 36 -0.343277 -0.162612 1 U dyy 105 0.144781 -0.322022 1 U dyz + 108 -0.326647 0.794756 1 U dxy 111 -0.764732 0.156625 1 U dyz + 35 0.397927 0.634419 1 U dxz 107 0.397561 0.320355 1 U dxx + 37 0.307772 0.396829 1 U dyz 109 0.042597 0.493132 1 U dxz + 38 0.066407 0.419288 1 U dzz 110 -0.397195 -0.006292 1 U dyy + 36 -0.090217 -0.345444 1 U dyy 102 0.124338 -0.302525 1 U dxy - Vector 57 Occ=0.000000D+00 E=-1.076535D+00 - MO Center= -3.6D-10, 2.2D-10, 8.8D-11, r^2= 1.8D+00 + Vector 57 Occ=0.000000D+00 E=-1.076534D+00 + MO Center= -5.0D-12, -7.7D-13, -8.9D-12, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 0.256271 0.910088 1 U dxy 37 0.763640 -0.103171 1 U dyz - 109 0.672346 -0.306848 1 U dxz 35 0.089666 0.605046 1 U dxz - 33 -0.527478 0.187707 1 U dxx 112 -0.064279 -0.456229 1 U dzz - 36 0.382610 -0.068565 1 U dyy 28 -0.097550 -0.346426 1 U dxy - 110 0.038892 0.307412 1 U dyy 22 -0.080866 -0.287176 1 U dxy + 34 -0.741086 0.426891 1 U dxy 109 -0.057295 0.774257 1 U dxz + 37 0.335163 -0.694892 1 U dyz 33 -0.123198 -0.505114 1 U dxx + 35 0.417560 0.267815 1 U dxz 111 -0.033171 -0.484186 1 U dyz + 112 -0.370817 -0.200992 1 U dzz 36 0.303692 0.235971 1 U dyy + 110 0.324075 0.134170 1 U dyy 28 0.282095 -0.162496 1 U dxy - Vector 58 Occ=0.000000D+00 E=-1.076535D+00 - MO Center= 1.1D-11, -3.7D-11, -4.9D-11, r^2= 1.0D+00 + Vector 58 Occ=0.000000D+00 E=-1.076534D+00 + MO Center= -2.0D-12, 7.0D-13, 1.7D-12, r^2= 5.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 -0.757940 -0.565514 1 U dxy 111 0.369893 -0.675775 1 U dyz - 35 -0.527445 0.517821 1 U dxz 109 -0.532591 -0.300459 1 U dxz - 107 -0.364320 0.425254 1 U dxx 38 -0.402789 -0.223451 1 U dzz - 110 0.201194 -0.332686 1 U dyy 102 0.288511 0.215264 1 U dxy - 36 0.272986 0.146442 1 U dyy 96 0.239166 0.178446 1 U dxy + 108 0.768618 0.409332 1 U dxy 35 -0.063884 -0.783083 1 U dxz + 111 -0.345948 -0.675705 1 U dyz 107 0.115149 -0.517234 1 U dxx + 109 -0.405131 0.271127 1 U dxz 37 -0.014465 0.473216 1 U dyz + 38 -0.360278 0.205692 1 U dzz 110 -0.294182 0.251384 1 U dyy + 36 0.315426 -0.140256 1 U dyy 102 -0.292575 -0.155813 1 U dxy - Vector 59 Occ=0.000000D+00 E=-1.045144D+00 - MO Center= -1.6D-10, 7.2D-12, 4.2D-11, r^2= 2.5D+00 + Vector 59 Occ=0.000000D+00 E=-1.045143D+00 + MO Center= 2.4D-11, 1.0D-11, 1.8D-11, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -1.016303 -0.331148 1 U dyz 108 0.673130 0.099364 1 U dxy - 35 0.071712 0.673794 1 U dxz 109 -0.551674 -0.091205 1 U dxz - 34 0.199137 -0.519390 1 U dxy 33 -0.535532 -0.145171 1 U dxx - 31 0.484706 0.157935 1 U dyz 36 0.256919 0.207673 1 U dyy - 102 -0.321037 -0.047390 1 U dxy 29 -0.034202 -0.321353 1 U dxz + 35 -0.816339 -0.439142 1 U dxz 37 -0.211631 -0.826033 1 U dyz + 108 -0.332711 0.778969 1 U dxy 34 -0.457798 -0.266589 1 U dxy + 111 -0.322882 0.375168 1 U dyz 29 0.389337 0.209440 1 U dxz + 33 -0.279653 0.301826 1 U dxx 31 0.100933 0.393960 1 U dyz + 102 0.158680 -0.371514 1 U dxy 36 0.320878 -0.067458 1 U dyy - Vector 60 Occ=0.000000D+00 E=-1.045144D+00 - MO Center= -3.3D-11, -2.5D-11, -2.8D-11, r^2= 2.9D-01 + Vector 60 Occ=0.000000D+00 E=-1.045143D+00 + MO Center= 5.7D-12, 6.9D-12, 2.9D-12, r^2= 6.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.640200 -0.856185 1 U dyz 34 -0.310406 -0.605592 1 U dxy - 109 0.661166 -0.148531 1 U dxz 35 0.263579 0.493200 1 U dxz - 108 -0.427623 0.355278 1 U dxy 107 -0.309429 -0.460411 1 U dxx - 105 0.305331 0.408341 1 U dyz 110 0.279108 0.176379 1 U dyy - 28 0.148042 0.288825 1 U dxy 103 -0.315330 0.070839 1 U dxz + 109 0.838280 0.425566 1 U dxz 111 0.814085 -0.288533 1 U dyz + 34 0.451535 -0.722019 1 U dxy 37 0.123528 -0.496071 1 U dyz + 108 0.451389 0.217770 1 U dxy 103 -0.399801 -0.202965 1 U dxz + 105 -0.388262 0.137610 1 U dyz 28 -0.215351 0.344353 1 U dxy + 107 -0.088095 0.374881 1 U dxx 38 -0.274874 0.194260 1 U dzz - Vector 61 Occ=0.000000D+00 E=-1.045144D+00 - MO Center= -8.3D-11, -1.5D-10, -1.2D-10, r^2= 1.4D+00 + Vector 61 Occ=0.000000D+00 E=-1.045143D+00 + MO Center= 1.8D-11, 1.1D-11, 6.6D-12, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 -0.767001 -0.183423 1 U dxz 112 -0.649219 -0.195771 1 U dzz - 108 -0.013931 0.658021 1 U dxy 110 0.594729 0.111025 1 U dyy - 37 -0.208120 0.531437 1 U dyz 34 0.409227 -0.188009 1 U dxy - 111 -0.175688 0.368819 1 U dyz 36 0.278414 0.292457 1 U dyy - 29 0.365806 0.087480 1 U dxz 106 0.309632 0.093369 1 U dzz + 34 0.153346 -0.680429 1 U dxy 109 -0.389550 -0.488767 1 U dxz + 33 -0.534989 -0.321056 1 U dxx 37 0.187893 0.588348 1 U dyz + 112 -0.470584 0.151389 1 U dzz 36 0.467557 -0.066577 1 U dyy + 110 0.385750 -0.151354 1 U dyy 38 0.067432 0.387634 1 U dzz + 111 0.286500 0.254685 1 U dyz 35 -0.352821 0.114885 1 U dxz - Vector 62 Occ=0.000000D+00 E=-1.045144D+00 - MO Center= 1.8D-10, -1.9D-11, 1.9D-10, r^2= 2.2D+00 + Vector 62 Occ=0.000000D+00 E=-1.045143D+00 + MO Center= -2.2D-12, -3.2D-12, 6.5D-13, r^2= 5.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 0.770215 0.170193 1 U dxz 38 -0.669505 -0.107402 1 U dzz - 34 0.275059 -0.598118 1 U dxy 36 0.583456 0.159836 1 U dyy - 111 -0.044612 0.568794 1 U dyz 108 -0.286218 -0.347914 1 U dxy - 37 0.003267 -0.408371 1 U dyz 110 -0.378143 0.141475 1 U dyy - 103 -0.367339 -0.081170 1 U dxz 32 0.319307 0.051224 1 U dzz + 108 -0.685495 0.129226 1 U dxy 35 0.493960 0.403303 1 U dxz + 107 -0.311593 -0.544399 1 U dxx 111 0.577480 0.243146 1 U dyz + 38 -0.159417 0.464943 1 U dzz 110 -0.072059 0.468159 1 U dyy + 36 0.157294 -0.380738 1 U dyy 112 0.383652 0.076240 1 U dzz + 37 -0.250823 -0.273345 1 U dyz 109 0.075688 -0.352406 1 U dxz - Vector 63 Occ=0.000000D+00 E=-1.045144D+00 - MO Center= -4.1D-10, 1.5D-10, 1.5D-10, r^2= 2.5D+00 + Vector 63 Occ=0.000000D+00 E=-1.045143D+00 + MO Center= -6.3D-12, -5.9D-12, -5.7D-12, r^2= 2.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 0.813020 -0.144982 1 U dyz 35 -0.073831 -0.798883 1 U dxz - 34 -0.066958 -0.732951 1 U dxy 108 -0.655873 0.044960 1 U dxy - 33 -0.654121 0.029821 1 U dxx 109 -0.575291 -0.007315 1 U dxz - 31 -0.387754 0.069146 1 U dyz 29 0.035212 0.381012 1 U dxz - 28 0.031934 0.349567 1 U dxy 38 0.331489 -0.048648 1 U dzz + 37 -0.910957 -0.190356 1 U dyz 108 0.615313 -0.359133 1 U dxy + 35 0.441149 0.533951 1 U dxz 109 -0.558713 0.297940 1 U dxz + 34 0.472386 -0.366755 1 U dxy 33 -0.462734 -0.087223 1 U dxx + 31 0.434463 0.090787 1 U dyz 112 0.315753 -0.188503 1 U dzz + 36 0.212735 0.273508 1 U dyy 102 -0.293461 0.171281 1 U dxy - Vector 64 Occ=0.000000D+00 E=-1.045144D+00 - MO Center= -4.8D-11, -1.3D-12, 3.0D-11, r^2= 3.1D-01 + Vector 64 Occ=0.000000D+00 E=-1.045143D+00 + MO Center= -1.6D-12, -4.1D-12, -4.4D-12, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.316105 -0.762764 1 U dyz 109 0.712545 -0.368342 1 U dxz - 108 0.653646 -0.338827 1 U dxy 34 -0.315599 -0.576565 1 U dxy - 107 0.327562 0.567112 1 U dxx 35 -0.316296 -0.480578 1 U dxz - 105 0.150760 0.363785 1 U dyz 103 -0.339835 0.175674 1 U dxz - 102 -0.311744 0.161597 1 U dxy 112 -0.137717 -0.305353 1 U dzz + 111 0.341898 -0.852068 1 U dyz 34 0.630016 -0.310794 1 U dxy + 109 0.200816 0.655650 1 U dxz 35 -0.553898 0.318767 1 U dxz + 108 -0.583711 0.179363 1 U dxy 107 0.187267 -0.451239 1 U dxx + 105 -0.163062 0.406377 1 U dyz 38 0.325626 -0.156876 1 U dzz + 110 0.101527 0.337359 1 U dyy 28 -0.300474 0.148227 1 U dxy - Vector 65 Occ=0.000000D+00 E=-1.012502D+00 - MO Center= -1.0D-08, 4.4D-10, 2.9D-09, r^2= 6.0D+00 + Vector 65 Occ=0.000000D+00 E=-1.012501D+00 + MO Center= 4.0D-10, 2.7D-11, 2.1D-10, r^2= 3.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 2.719684 0.797837 1 U s 30 -0.728082 -0.213588 1 U dyy - 32 -0.728082 -0.213588 1 U dzz 27 -0.728082 -0.213588 1 U dxx - 2 0.632865 0.185655 1 U s 1 0.587962 0.172482 1 U s - 33 -0.307380 -0.090172 1 U dxx 36 -0.307380 -0.090172 1 U dyy - 38 -0.307380 -0.090172 1 U dzz 3 -0.280985 -0.082429 1 U s + 4 -2.004488 2.003674 1 U s 32 0.536621 -0.536403 1 U dzz + 30 0.536621 -0.536403 1 U dyy 27 0.536621 -0.536403 1 U dxx + 2 -0.466442 0.466253 1 U s 1 -0.433348 0.433172 1 U s + 33 0.226546 -0.226454 1 U dxx 36 0.226546 -0.226454 1 U dyy + 38 0.226546 -0.226454 1 U dzz 3 0.207092 -0.207008 1 U s - Vector 66 Occ=0.000000D+00 E=-1.012502D+00 - MO Center= -5.9D-12, 1.7D-14, -2.0D-11, r^2= 3.1D-05 + Vector 66 Occ=0.000000D+00 E=-1.012501D+00 + MO Center= -2.4D-12, 2.1D-15, 2.4D-12, r^2= 2.7D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 -2.834098 0.033380 1 U s 104 0.758712 -0.008936 1 U dyy - 106 0.758712 -0.008936 1 U dzz 101 0.758712 -0.008936 1 U dxx - 76 -0.659488 0.007768 1 U s 75 -0.612697 0.007216 1 U s - 107 0.320311 -0.003773 1 U dxx 112 0.320311 -0.003773 1 U dzz - 110 0.320311 -0.003773 1 U dyy 77 0.292806 -0.003449 1 U s + 78 -2.834198 -0.001658 1 U s 106 0.758743 0.000444 1 U dzz + 104 0.758743 0.000444 1 U dyy 101 0.758743 0.000444 1 U dxx + 76 -0.659515 -0.000386 1 U s 75 -0.612722 -0.000359 1 U s + 107 0.320319 0.000187 1 U dxx 110 0.320319 0.000187 1 U dyy + 112 0.320319 0.000187 1 U dzz 77 0.292813 0.000171 1 U s - Vector 67 Occ=0.000000D+00 E=-9.161867D-01 - MO Center= 3.6D-11, -2.2D-12, -1.4D-10, r^2= 6.9D-02 + Vector 67 Occ=0.000000D+00 E=-9.161858D-01 + MO Center= -9.7D-12, -1.1D-11, -3.0D-10, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 1.116633 -0.185713 1 U py 17 -0.185713 -1.116633 1 U pz - 89 -0.185713 -1.116633 1 U px 147 -0.796369 0.132448 1 U fyzz - 145 -0.796369 0.132448 1 U fyyy 140 -0.796369 0.132448 1 U fxxy - 72 0.132448 0.796369 1 U fyyz 74 0.132448 0.796369 1 U fzzz - 67 0.132448 0.796369 1 U fxxz 142 0.132448 0.796369 1 U fxyy + 90 -0.648282 0.928460 1 U py 89 0.928460 0.648282 1 U px + 17 0.928460 0.648282 1 U pz 145 0.462350 -0.662171 1 U fyyy + 147 0.462350 -0.662171 1 U fyzz 140 0.462350 -0.662171 1 U fxxy + 144 -0.662171 -0.462350 1 U fxzz 139 -0.662171 -0.462350 1 U fxxx + 142 -0.662171 -0.462350 1 U fxyy 74 -0.662171 -0.462350 1 U fzzz - Vector 68 Occ=0.000000D+00 E=-9.161867D-01 - MO Center= 1.1D-08, -1.5D-10, -9.7D-11, r^2= 2.5D+00 + Vector 68 Occ=0.000000D+00 E=-9.161858D-01 + MO Center= -4.5D-10, -1.6D-11, -1.7D-11, r^2= 2.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 -1.131971 1 U py 91 -1.131971 0.000000 1 U pz - 15 1.131971 0.000000 1 U px 73 0.000000 0.807308 1 U fyzz - 71 0.000000 0.807308 1 U fyyy 66 0.000000 0.807308 1 U fxxy - 146 0.807308 0.000000 1 U fyyz 148 0.807308 0.000000 1 U fzzz - 141 0.807308 0.000000 1 U fxxz 68 -0.807308 0.000000 1 U fxyy + 16 0.000000 -1.132391 1 U py 15 1.132391 0.000000 1 U px + 91 -1.132391 0.000000 1 U pz 65 -0.807613 0.000000 1 U fxxx + 68 -0.807613 0.000000 1 U fxyy 70 -0.807613 0.000000 1 U fxzz + 71 0.000000 0.807613 1 U fyyy 66 0.000000 0.807613 1 U fxxy + 73 0.000000 0.807613 1 U fyzz 141 0.807613 0.000000 1 U fxxz - Vector 69 Occ=0.000000D+00 E=-8.351746D-01 - MO Center= -3.8D-10, -4.7D-11, 1.5D-10, r^2= 1.2D+00 + Vector 69 Occ=0.000000D+00 E=-8.351734D-01 + MO Center= 6.7D-12, 3.8D-12, 2.1D-12, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 -0.128390 -1.300616 1 U py 17 0.293391 1.247375 1 U pz - 89 -0.323348 -0.798280 1 U px 73 0.080398 0.814449 1 U fyzz - 71 0.080398 0.814449 1 U fyyy 66 0.080398 0.814449 1 U fxxy - 72 -0.183722 -0.781109 1 U fyyz 74 -0.183722 -0.781109 1 U fzzz - 67 -0.183722 -0.781109 1 U fxxz 15 -0.774993 0.128390 1 U px + 90 1.028189 -0.713406 1 U py 89 1.118033 0.459714 1 U px + 91 1.035743 0.000000 1 U pz 147 -0.643859 0.446739 1 U fyzz + 140 -0.643859 0.446739 1 U fxxy 145 -0.643859 0.446739 1 U fyyy + 144 -0.700119 -0.287876 1 U fxzz 142 -0.700119 -0.287876 1 U fxyy + 139 -0.700119 -0.287876 1 U fxxx 17 -0.404627 0.568475 1 U pz - Vector 70 Occ=0.000000D+00 E=-8.351746D-01 - MO Center= -4.3D-10, 9.9D-11, 7.6D-11, r^2= 1.3D+00 + Vector 70 Occ=0.000000D+00 E=-8.351734D-01 + MO Center= 3.1D-11, 5.3D-11, 4.0D-11, r^2= 3.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 -1.296249 0.172766 1 U py 91 1.280733 0.000000 1 U pz - 15 0.850124 0.132265 1 U px 147 0.811715 -0.108186 1 U fyzz - 145 0.811715 -0.108186 1 U fyyy 140 0.811715 -0.108186 1 U fxxy - 146 -0.801998 0.000000 1 U fyyz 148 -0.801998 0.000000 1 U fzzz - 141 -0.801998 0.000000 1 U fxxz 89 -0.052212 -0.784099 1 U px + 16 1.113049 -0.375470 1 U py 15 0.370651 -1.113049 1 U px + 17 0.673944 -0.864364 1 U pz 91 0.746121 0.000000 1 U pz + 89 -0.482928 0.555416 1 U px 73 -0.696998 0.235122 1 U fyzz + 66 -0.696998 0.235122 1 U fxxy 71 -0.696998 0.235122 1 U fyyy + 70 -0.232104 0.696998 1 U fxzz 68 -0.232104 0.696998 1 U fxyy - Vector 71 Occ=0.000000D+00 E=-8.351746D-01 - MO Center= -4.1D-10, 1.0D-10, 4.1D-12, r^2= 1.3D+00 + Vector 71 Occ=0.000000D+00 E=-8.351734D-01 + MO Center= 1.3D-11, 1.2D-11, 6.2D-12, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 -0.142954 1.226022 1 U py 17 0.105336 1.174595 1 U pz - 89 0.049906 -1.171276 1 U px 15 0.840003 0.142954 1 U px - 71 0.089518 -0.767738 1 U fyyy 66 0.089518 -0.767738 1 U fxxy - 73 0.089518 -0.767738 1 U fyzz 74 -0.065962 -0.735535 1 U fzzz - 67 -0.065962 -0.735535 1 U fxxz 72 -0.065962 -0.735535 1 U fyyz + 90 0.734515 -1.051813 1 U py 91 -1.092735 0.000000 1 U pz + 89 0.241682 0.954926 1 U px 17 0.810131 -0.220411 1 U pz + 145 -0.459958 0.658652 1 U fyyy 147 -0.459958 0.658652 1 U fyzz + 140 -0.459958 0.658652 1 U fxxy 15 -0.735839 -0.043980 1 U px + 148 0.684277 0.000000 1 U fzzz 141 0.684277 0.000000 1 U fxxz - Vector 72 Occ=0.000000D+00 E=-8.351746D-01 - MO Center= -7.5D-10, 1.8D-11, 6.1D-11, r^2= 2.4D+00 + Vector 72 Occ=0.000000D+00 E=-8.351734D-01 + MO Center= 1.3D-11, 2.0D-11, 2.0D-11, r^2= 3.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 1.207677 -0.251587 1 U py 91 1.180262 0.000000 1 U pz - 15 1.162558 -0.153947 1 U px 89 0.216981 0.823276 1 U px - 145 -0.756250 0.157545 1 U fyyy 140 -0.756250 0.157545 1 U fxxy - 147 -0.756250 0.157545 1 U fyzz 148 -0.739083 0.000000 1 U fzzz - 141 -0.739083 0.000000 1 U fxxz 146 -0.739083 0.000000 1 U fyyz + 16 -1.023733 -0.885254 1 U py 17 1.005822 -0.231814 1 U pz + 15 -0.088389 1.023733 1 U px 71 0.641068 0.554351 1 U fyyy + 66 0.641068 0.554351 1 U fxxy 73 0.641068 0.554351 1 U fyzz + 91 0.796865 0.000000 1 U pz 89 -0.669595 0.191913 1 U px + 74 -0.629852 0.145163 1 U fzzz 67 -0.629852 0.145163 1 U fxxz - Vector 73 Occ=0.000000D+00 E=-6.708646D-01 - MO Center= -4.0D-09, 1.4D-09, 1.5D-09, r^2= 3.3D+00 + Vector 73 Occ=0.000000D+00 E=-6.708628D-01 + MO Center= 2.0D-10, 2.0D-10, 2.0D-10, r^2= 3.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 117 -1.054744 0.697789 1 U dyz 111 1.051962 -0.695949 1 U dyz - 41 -0.920192 0.504553 1 U dxz 35 0.917766 -0.503223 1 U dxz - 40 0.689146 -0.480902 1 U dxy 34 -0.687329 0.479633 1 U dxy - 114 -0.165620 -0.740293 1 U dxy 108 0.165184 0.738341 1 U dxy - 42 -0.392897 -0.581297 1 U dyy 36 0.391861 0.579764 1 U dyy + 115 1.032288 -0.522941 1 U dxz 109 -1.029564 0.521562 1 U dxz + 40 -0.393157 0.934246 1 U dxy 34 0.392120 -0.931781 1 U dxy + 117 0.916099 0.098042 1 U dyz 111 -0.913682 -0.097783 1 U dyz + 43 0.657530 0.429314 1 U dyz 37 -0.655795 -0.428181 1 U dyz + 39 -0.655511 0.043261 1 U dxx 33 0.653782 -0.043147 1 U dxx - Vector 74 Occ=0.000000D+00 E=-6.708646D-01 - MO Center= -5.3D-09, 1.5D-09, 1.7D-09, r^2= 4.8D+00 + Vector 74 Occ=0.000000D+00 E=-6.708628D-01 + MO Center= 1.2D-10, 1.1D-10, 1.3D-10, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 43 -1.257053 0.138714 1 U dyz 37 1.253738 -0.138349 1 U dyz - 115 1.029977 -0.201118 1 U dxz 109 -1.027261 0.200587 1 U dxz - 114 -0.837307 0.071447 1 U dxy 108 0.835099 -0.071259 1 U dxy - 40 0.346462 0.674840 1 U dxy 34 -0.345548 -0.673060 1 U dxy - 116 -0.070054 -0.698120 1 U dyy 110 0.069869 0.696279 1 U dyy + 41 -0.739583 0.884121 1 U dxz 35 0.737631 -0.881788 1 U dxz + 114 -0.995236 0.174717 1 U dxy 108 0.992610 -0.174256 1 U dxy + 43 -0.111115 0.914299 1 U dyz 37 0.110822 -0.911887 1 U dyz + 117 -0.273914 -0.742117 1 U dyz 111 0.273192 0.740159 1 U dyz + 113 -0.188289 0.626452 1 U dxx 107 0.187792 -0.624800 1 U dxx - Vector 75 Occ=0.000000D+00 E=-6.708646D-01 - MO Center= -2.3D-09, 6.6D-10, 1.4D-09, r^2= 2.4D+00 + Vector 75 Occ=0.000000D+00 E=-6.708628D-01 + MO Center= 1.4D-10, 1.1D-10, 1.2D-10, r^2= 4.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 41 -0.490032 -1.143054 1 U dxz 35 0.488740 1.140040 1 U dxz - 117 0.539750 0.860806 1 U dyz 111 -0.538326 -0.858536 1 U dyz - 114 0.837956 -0.451369 1 U dxy 108 -0.835746 0.450179 1 U dxy - 40 -0.512119 -0.650956 1 U dxy 34 0.510769 0.649239 1 U dxy - 113 -0.313800 -0.660337 1 U dxx 107 0.312973 0.658595 1 U dxx + 115 1.167055 0.053354 1 U dxz 109 -1.163976 -0.053213 1 U dxz + 40 0.745860 0.677361 1 U dxy 34 -0.743892 -0.675573 1 U dxy + 117 -0.799214 0.489695 1 U dyz 111 0.797106 -0.488403 1 U dyz + 43 -0.599047 -0.412510 1 U dyz 37 0.597466 0.411421 1 U dyz + 114 -0.352708 -0.561636 1 U dxy 108 0.351778 0.560154 1 U dxy - Vector 76 Occ=0.000000D+00 E=-6.708646D-01 - MO Center= -5.3D-09, 1.3D-09, 2.1D-09, r^2= 4.4D+00 + Vector 76 Occ=0.000000D+00 E=-6.708628D-01 + MO Center= 1.0D-10, 7.5D-11, 9.2D-11, r^2= 2.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 115 -1.207242 -0.298842 1 U dxz 109 1.204059 0.298054 1 U dxz - 43 -0.936716 -0.393529 1 U dyz 37 0.934246 0.392491 1 U dyz - 40 0.309980 -0.899896 1 U dxy 34 -0.309163 0.897523 1 U dxy - 114 -0.725160 -0.400163 1 U dxy 108 0.723248 0.399108 1 U dxy - 39 0.702379 0.202941 1 U dxx 33 -0.700527 -0.202406 1 U dxx + 41 -1.005047 -0.604169 1 U dxz 35 1.002396 0.602575 1 U dxz + 114 0.998697 -0.154210 1 U dxy 108 -0.996062 0.153804 1 U dxy + 43 0.394528 0.850837 1 U dyz 37 -0.393487 -0.848592 1 U dyz + 117 -0.721250 0.013420 1 U dyz 111 0.719347 -0.013385 1 U dyz + 113 -0.386419 -0.534289 1 U dxx 40 0.600273 -0.270326 1 U dxy - Vector 77 Occ=0.000000D+00 E=-6.581468D-01 - MO Center= -3.6D-10, 2.6D-10, 1.0D-10, r^2= 3.7D-01 + Vector 77 Occ=0.000000D+00 E=-6.581450D-01 + MO Center= 1.0D-10, 1.1D-10, 1.1D-10, r^2= 2.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.824350 -1.256547 1 U dyz 117 0.778303 1.186359 1 U dyz - 108 -0.512913 0.869275 1 U dxy 109 0.819578 -0.520421 1 U dxz - 114 0.484262 -0.820719 1 U dxy 115 -0.773797 0.491352 1 U dxz - 35 -0.080096 0.797317 1 U dxz 107 -0.394590 -0.655115 1 U dxx - 41 0.075622 -0.752780 1 U dxz 34 -0.026162 -0.751482 1 U dxy + 108 -1.360158 0.035822 1 U dxy 114 1.284184 -0.033821 1 U dxy + 35 0.151838 -1.148582 1 U dxz 41 -0.143356 1.084425 1 U dxz + 37 0.916009 -0.547474 1 U dyz 43 -0.864843 0.516894 1 U dyz + 111 -0.944811 0.053574 1 U dyz 117 0.892037 -0.050581 1 U dyz + 109 -0.760481 -0.261958 1 U dxz 115 0.718002 0.247326 1 U dxz - Vector 78 Occ=0.000000D+00 E=-6.581468D-01 - MO Center= -5.8D-09, 1.1D-09, 2.0D-09, r^2= 5.9D+00 + Vector 78 Occ=0.000000D+00 E=-6.581450D-01 + MO Center= 4.9D-11, 5.3D-11, 4.7D-11, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 1.242375 0.845526 1 U dyz 43 -1.172978 -0.798297 1 U dyz - 34 -0.877911 0.498085 1 U dxy 35 0.534295 -0.810653 1 U dxz - 40 0.828873 -0.470263 1 U dxy 41 -0.504450 0.765371 1 U dxz - 109 0.798539 -0.066608 1 U dxz 33 0.648312 0.405652 1 U dxx - 115 -0.753934 0.062887 1 U dxz 108 -0.750978 -0.038936 1 U dxy + 34 -0.541004 1.257688 1 U dxy 40 0.510785 -1.187437 1 U dxy + 109 -1.126270 -0.278819 1 U dxz 115 1.063360 0.263245 1 U dxz + 111 -0.855144 0.639254 1 U dyz 117 0.807379 -0.603547 1 U dyz + 37 -0.402149 0.857747 1 U dyz 43 0.379686 -0.809836 1 U dyz + 35 -0.035820 0.794217 1 U dxz 41 0.033819 -0.749855 1 U dxz - Vector 79 Occ=0.000000D+00 E=-6.581468D-01 - MO Center= -4.9D-09, 1.7D-09, 1.3D-09, r^2= 6.7D+00 + Vector 79 Occ=0.000000D+00 E=-6.581450D-01 + MO Center= 1.2D-10, 1.3D-10, 1.2D-10, r^2= 3.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 0.460411 -1.035518 1 U dxy 40 -0.434693 0.977676 1 U dxy - 36 1.015938 0.198020 1 U dyy 111 0.064372 0.996359 1 U dyz - 42 -0.959190 -0.186959 1 U dyy 38 -0.976452 -0.018105 1 U dzz - 109 0.956545 0.100581 1 U dxz 117 -0.060776 -0.940704 1 U dyz - 44 0.921909 0.017093 1 U dzz 115 -0.903114 -0.094963 1 U dxz + 109 0.031332 0.988380 1 U dxz 34 -0.640939 0.710032 1 U dxy + 115 -0.029582 -0.933172 1 U dxz 40 0.605138 -0.670372 1 U dxy + 33 0.370682 0.814659 1 U dxx 39 -0.349977 -0.769155 1 U dxx + 37 0.230651 -0.710258 1 U dyz 111 -0.300945 -0.658156 1 U dyz + 38 0.313412 -0.644662 1 U dzz 43 -0.217767 0.670585 1 U dyz - Vector 80 Occ=0.000000D+00 E=-6.581468D-01 - MO Center= -1.9D-09, 5.2D-10, 8.3D-10, r^2= 1.8D+00 + Vector 80 Occ=0.000000D+00 E=-6.581450D-01 + MO Center= 6.4D-11, 5.7D-11, 6.4D-11, r^2= 1.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 -0.692455 -0.897096 1 U dxy 114 0.653776 0.846986 1 U dxy - 110 -0.940193 0.432884 1 U dyy 37 -0.173313 -0.983290 1 U dyz - 116 0.887675 -0.408704 1 U dyy 112 0.944418 -0.248759 1 U dzz - 35 0.905547 -0.324206 1 U dxz 43 0.163632 0.928365 1 U dyz - 118 -0.891665 0.234864 1 U dzz 41 -0.854964 0.306096 1 U dxz + 35 -0.912372 -0.375511 1 U dxz 108 0.910373 -0.337460 1 U dxy + 41 0.861409 0.354536 1 U dxz 114 -0.859522 0.318611 1 U dxy + 107 0.624916 0.642942 1 U dxx 113 -0.590010 -0.607029 1 U dxx + 111 -0.745930 -0.059271 1 U dyz 112 -0.714863 0.056287 1 U dzz + 37 0.488085 0.517355 1 U dyz 117 0.704265 0.055960 1 U dyz - Vector 81 Occ=0.000000D+00 E=-6.581468D-01 - MO Center= -1.1D-10, 3.6D-11, 1.2D-11, r^2= 7.9D-02 + Vector 81 Occ=0.000000D+00 E=-6.581450D-01 + MO Center= 1.2D-10, 1.6D-10, 1.7D-10, r^2= 4.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.037632 1.192238 1 U dyz 34 -0.027735 1.130013 1 U dxy - 117 0.035530 -1.125642 1 U dyz 40 0.026186 -1.066893 1 U dxy - 35 0.024234 1.026922 1 U dxz 109 -0.965715 0.121494 1 U dxz - 41 -0.022880 -0.969560 1 U dxz 107 -0.070167 -0.935406 1 U dxx - 115 0.911772 -0.114708 1 U dxz 113 0.066248 0.883156 1 U dxx + 37 -0.931089 -0.936268 1 U dyz 43 0.879081 0.883971 1 U dyz + 34 1.081980 -0.093920 1 U dxy 35 -0.147862 1.025681 1 U dxz + 40 -1.021544 0.088674 1 U dxy 41 0.139602 -0.968389 1 U dxz + 109 -0.854322 0.118353 1 U dxz 115 0.806602 -0.111742 1 U dxz + 108 0.795823 0.097521 1 U dxy 114 -0.751371 -0.092074 1 U dxy - Vector 82 Occ=0.000000D+00 E=-6.581468D-01 - MO Center= -6.0D-09, 1.9D-09, 1.9D-09, r^2= 6.1D+00 + Vector 82 Occ=0.000000D+00 E=-6.581450D-01 + MO Center= 1.2D-10, 1.1D-10, 6.0D-11, r^2= 3.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -1.187437 0.113196 1 U dyz 108 1.125957 -0.099366 1 U dxy - 43 1.121109 -0.106873 1 U dyz 114 -1.063063 0.093816 1 U dxy - 109 1.026451 -0.040982 1 U dxz 35 -0.059983 0.971466 1 U dxz - 115 -0.969115 0.038693 1 U dxz 33 0.937983 0.010676 1 U dxx - 41 0.056633 -0.917202 1 U dxz 39 -0.885589 -0.010079 1 U dxx + 111 0.811076 -1.032930 1 U dyz 117 -0.765772 0.975234 1 U dyz + 108 -1.088505 0.030357 1 U dxy 109 0.270451 0.995951 1 U dxz + 114 1.027705 -0.028661 1 U dxy 115 -0.255344 -0.940320 1 U dxz + 35 -0.866929 -0.008929 1 U dxz 41 0.818505 0.008430 1 U dxz + 34 0.778793 -0.193805 1 U dxy 40 -0.735292 0.182980 1 U dxy - Vector 83 Occ=0.000000D+00 E=-6.535887D-01 - MO Center= 4.9D-12, -2.6D-14, 1.7D-11, r^2= 2.2D-05 + Vector 83 Occ=0.000000D+00 E=-6.535867D-01 + MO Center= 4.8D-10, -9.5D-11, 1.9D-10, r^2= 7.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 -4.876851 0.011282 1 U s 79 1.401859 -0.003243 1 U s - 77 0.793557 -0.001836 1 U s 106 0.790226 -0.001828 1 U dzz - 104 0.790226 -0.001828 1 U dyy 101 0.790226 -0.001828 1 U dxx - 113 0.546669 -0.001265 1 U dxx 118 0.546669 -0.001265 1 U dzz - 116 0.546669 -0.001265 1 U dyy 75 -0.462881 0.001071 1 U s + 4 -3.448000 3.448493 1 U s 5 0.991146 -0.991287 1 U s + 3 0.561050 -0.561130 1 U s 27 0.558707 -0.558787 1 U dxx + 32 0.558707 -0.558787 1 U dzz 30 0.558707 -0.558787 1 U dyy + 39 0.386508 -0.386563 1 U dxx 44 0.386508 -0.386563 1 U dzz + 42 0.386508 -0.386563 1 U dyy 1 -0.327270 0.327317 1 U s - Vector 84 Occ=0.000000D+00 E=-6.535887D-01 - MO Center= -8.1D-09, -4.6D-09, 1.8D-09, r^2= 9.9D+00 + Vector 84 Occ=0.000000D+00 E=-6.535867D-01 + MO Center= -3.8D-12, -8.9D-15, 3.8D-12, r^2= 6.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 3.944094 2.868436 1 U s 5 -1.133737 -0.824537 1 U s - 3 -0.641780 -0.466749 1 U s 32 -0.639085 -0.464790 1 U dzz - 30 -0.639085 -0.464790 1 U dyy 27 -0.639085 -0.464790 1 U dxx - 39 -0.442112 -0.321537 1 U dxx 44 -0.442112 -0.321537 1 U dzz - 42 -0.442112 -0.321537 1 U dyy 1 0.374349 0.272255 1 U s + 78 4.876557 -0.000627 1 U s 79 -1.401792 0.000180 1 U s + 77 -0.793501 0.000102 1 U s 106 -0.790188 0.000102 1 U dzz + 101 -0.790188 0.000102 1 U dxx 104 -0.790188 0.000102 1 U dyy + 118 -0.546644 0.000070 1 U dzz 116 -0.546644 0.000070 1 U dyy + 113 -0.546644 0.000070 1 U dxx 75 0.462863 -0.000059 1 U s - Vector 85 Occ=0.000000D+00 E=-6.440228D-01 - MO Center= 1.5D-09, 1.8D-10, 1.9D-10, r^2= 9.9D-01 + Vector 85 Occ=0.000000D+00 E=-6.440220D-01 + MO Center= -2.2D-10, -1.4D-10, -1.9D-10, r^2= 1.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 -0.775148 1.562844 1 U fxyz 69 -1.215626 -1.039390 1 U fxyz - 133 0.699544 -1.410413 1 U fxyz 59 1.097061 0.938014 1 U fxyz - 140 -1.010616 -0.763564 1 U fxxy 141 1.082597 0.536882 1 U fxxz - 146 -1.024809 -0.536882 1 U fyyz 130 0.912046 0.689090 1 U fxxy - 147 1.051952 0.301400 1 U fyzz 131 -0.977007 -0.484518 1 U fxxz + 69 1.182986 -2.167859 1 U fxyz 59 -1.067604 1.956418 1 U fxyz + 147 -1.026572 0.507121 1 U fyzz 144 -1.022296 0.302142 1 U fxzz + 67 1.021032 -0.184224 1 U fxxz 137 0.926445 -0.457659 1 U fyzz + 72 -0.634651 -0.812312 1 U fyyz 134 0.922587 -0.272673 1 U fxzz + 68 -0.513765 -0.806277 1 U fxyy 57 -0.921446 0.166256 1 U fxxz - Vector 86 Occ=0.000000D+00 E=-6.440228D-01 - MO Center= 3.6D-09, -5.2D-10, -1.2D-10, r^2= 1.7D+00 + Vector 86 Occ=0.000000D+00 E=-6.440220D-01 + MO Center= -1.0D-10, -1.2D-10, -1.3D-10, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 -1.626124 0.631948 1 U fxyz 143 -0.926616 -1.304236 1 U fxyz - 59 1.467521 -0.570312 1 U fxyz 133 0.836240 1.177028 1 U fxyz - 66 0.670158 1.075134 1 U fxxy 67 -0.437703 -1.126328 1 U fxxz - 72 0.442813 1.068784 1 U fyyz 56 -0.604795 -0.970272 1 U fxxy - 73 -0.205647 -1.074403 1 U fyzz 57 0.395012 1.016473 1 U fxxz + 143 2.433071 -0.318593 1 U fxyz 133 -2.195763 0.287519 1 U fxyz + 73 0.833997 -0.784051 1 U fyzz 70 0.662452 -0.833997 1 U fxzz + 63 -0.752654 0.707579 1 U fyzz 141 0.549737 -0.868458 1 U fxxz + 146 0.535140 0.868458 1 U fyyz 142 0.578911 0.771549 1 U fxyy + 60 -0.597840 0.752654 1 U fxzz 131 -0.496118 0.783753 1 U fxxz - Vector 87 Occ=0.000000D+00 E=-6.440228D-01 - MO Center= 4.2D-10, 1.8D-10, -2.0D-10, r^2= 5.6D-01 + Vector 87 Occ=0.000000D+00 E=-6.440220D-01 + MO Center= -1.5D-10, -4.5D-11, -1.5D-10, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 144 0.400370 1.435115 1 U fxzz 142 -0.002372 -1.388648 1 U fxyy - 147 -1.298758 0.393929 1 U fyzz 134 -0.361320 -1.295143 1 U fxzz - 72 -0.261263 -1.283269 1 U fyyz 132 0.002140 1.253208 1 U fxyy - 137 1.172085 -0.355507 1 U fyzz 62 0.235781 1.158107 1 U fyyz - 69 -0.857026 -0.057096 1 U fxyz 67 -0.334462 -0.767136 1 U fxxz + 140 0.883276 -0.871928 1 U fxxy 73 0.106093 1.207419 1 U fyzz + 142 0.952568 0.687288 1 U fxyy 70 -1.132422 -0.106093 1 U fxzz + 130 -0.797126 0.786885 1 U fxxy 63 -0.095745 -1.089654 1 U fyzz + 132 -0.859660 -0.620253 1 U fxyy 60 1.021972 0.095745 1 U fxzz + 146 -0.973641 0.265928 1 U fyyz 67 -0.527340 -0.837697 1 U fxxz - Vector 88 Occ=0.000000D+00 E=-6.440228D-01 - MO Center= 3.3D-09, -4.8D-10, 7.9D-11, r^2= 2.2D+00 + Vector 88 Occ=0.000000D+00 E=-6.440220D-01 + MO Center= -1.2D-10, -1.8D-10, -5.1D-11, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 70 1.489733 -0.016006 1 U fxzz 68 -1.334209 0.385358 1 U fxyy - 73 0.016006 -1.357112 1 U fyzz 60 -1.344433 0.014445 1 U fxzz - 146 1.305271 -0.107111 1 U fyyz 58 1.204078 -0.347772 1 U fxyy - 63 -0.014445 1.224748 1 U fyzz 136 -1.177963 0.096664 1 U fyyz - 143 0.294253 0.806960 1 U fxyz 141 0.829863 0.107111 1 U fxxz + 66 -1.128338 0.477705 1 U fxxy 147 -1.081428 -0.558415 1 U fyzz + 68 0.269553 1.128338 1 U fxyy 144 -0.333782 1.093840 1 U fxzz + 56 1.018286 -0.431112 1 U fxxy 137 0.975951 0.503950 1 U fyzz + 58 -0.243262 -1.018286 1 U fxyy 134 0.301227 -0.987153 1 U fxzz + 72 0.613734 -0.805290 1 U fyyz 141 0.571467 0.820657 1 U fxxz - Vector 89 Occ=0.000000D+00 E=-6.440228D-01 - MO Center= 2.8D-09, -8.2D-10, -7.4D-10, r^2= 1.5D+00 + Vector 89 Occ=0.000000D+00 E=-6.440220D-01 + MO Center= -7.2D-11, -2.6D-11, 6.7D-11, r^2= 2.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 -0.483359 -1.604218 1 U fxyz 69 -1.474040 0.431369 1 U fxyz - 133 0.436215 1.447752 1 U fxyz 140 -1.417386 0.302067 1 U fxxy - 141 -1.363507 0.362511 1 U fxxz 59 1.330271 -0.389296 1 U fxyz - 130 1.279142 -0.272605 1 U fxxy 131 1.230519 -0.327154 1 U fxxz - 142 -0.248350 -1.146909 1 U fxyy 70 -1.130102 0.241676 1 U fxzz + 69 1.310339 -1.335714 1 U fxyz 59 -1.182536 1.205436 1 U fxyz + 143 1.342443 0.006400 1 U fxyz 68 0.223375 1.211146 1 U fxyy + 66 -1.211146 -0.208261 1 U fxxy 133 -1.211509 -0.005776 1 U fxyz + 58 -0.201588 -1.093017 1 U fxyy 56 1.093017 0.187948 1 U fxxy + 67 0.556165 0.872382 1 U fxxz 72 -0.872956 -0.542754 1 U fyyz - Vector 90 Occ=0.000000D+00 E=-6.440228D-01 - MO Center= 3.5D-09, -1.3D-09, -6.4D-10, r^2= 1.8D+00 + Vector 90 Occ=0.000000D+00 E=-6.440220D-01 + MO Center= 2.5D-11, -2.2D-11, -1.1D-10, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 1.667693 0.161364 1 U fxyz 143 0.135735 -1.529702 1 U fxyz - 59 -1.505036 -0.145626 1 U fxyz 66 -0.020091 1.448830 1 U fxxy - 67 -0.089822 1.407932 1 U fxxz 133 -0.122496 1.380504 1 U fxyz - 56 0.018131 -1.307520 1 U fxxy 57 0.081062 -1.270610 1 U fxxz - 68 1.172852 0.020091 1 U fxyy 144 0.016793 -1.155273 1 U fxzz + 143 -1.883706 0.016443 1 U fxyz 133 1.699979 -0.014839 1 U fxyz + 69 0.919416 -0.960736 1 U fxyz 142 0.705960 0.994353 1 U fxyy + 140 0.681490 -1.006365 1 U fxxy 59 -0.829742 0.867031 1 U fxyz + 132 -0.637105 -0.897369 1 U fxyy 130 -0.615021 0.908210 1 U fxxy + 141 0.240476 1.012389 1 U fxxz 146 0.213088 -1.012389 1 U fyyz - Vector 91 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 2.1D-09, -8.4D-10, -8.1D-10, r^2= 1.1D+00 + Vector 91 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= -2.1D-10, -2.7D-10, -2.7D-10, r^2= 2.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 -1.403950 1.295658 1 U fxyz 59 1.294061 -1.194245 1 U fxyz - 143 1.569831 0.609617 1 U fxyz 133 -1.446959 -0.561902 1 U fxyz - 141 -0.724552 1.155181 1 U fxxz 140 0.441272 -1.267216 1 U fxxy - 131 0.667840 -1.064763 1 U fxxz 130 -0.406733 1.168030 1 U fxxy - 146 0.253294 -1.155181 1 U fyyz 147 -0.612761 1.011246 1 U fyzz + 69 -1.958165 1.092460 1 U fxyz 59 1.804897 -1.006951 1 U fxyz + 143 1.761742 -0.350977 1 U fxyz 133 -1.623848 0.323506 1 U fxyz + 70 -0.652279 0.811074 1 U fxzz 72 -0.820700 -0.616571 1 U fyyz + 73 -0.811074 0.592063 1 U fyzz 140 0.978697 0.092293 1 U fxxy + 60 0.601224 -0.747590 1 U fxzz 62 0.756462 0.568311 1 U fyyz - Vector 92 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 3.8D-09, -5.3D-10, -7.7D-10, r^2= 1.9D+00 + Vector 92 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= -2.6D-10, -2.4D-10, -1.9D-10, r^2= 2.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 -1.551560 -1.116204 1 U fxyz 133 1.430117 1.028837 1 U fxyz - 69 -1.484667 0.795159 1 U fxyz 59 1.368461 -0.732921 1 U fxyz - 67 0.859451 1.058387 1 U fxxz 66 -0.591406 -1.204291 1 U fxxy - 57 -0.792181 -0.975546 1 U fxxz 56 0.545116 1.110030 1 U fxxy - 72 -0.390583 -1.115689 1 U fyyz 73 0.730953 0.928931 1 U fyzz + 143 2.115143 0.737392 1 U fxyz 133 -1.949588 -0.679675 1 U fxyz + 69 1.810020 0.036890 1 U fxyz 59 -1.668346 -0.034002 1 U fxyz + 144 0.780925 0.691811 1 U fxzz 146 0.713903 -0.737026 1 U fyyz + 147 0.910705 0.439374 1 U fyzz 66 0.934725 -0.274458 1 U fxxy + 134 -0.719801 -0.637661 1 U fxzz 136 -0.658024 0.679338 1 U fyyz - Vector 93 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 1.8D-09, 7.0D-10, -9.3D-10, r^2= 2.5D+00 + Vector 93 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= -1.8D-10, -8.0D-11, -1.3D-10, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 72 1.005284 1.130731 1 U fyyz 62 -0.926599 -1.042227 1 U fyyz - 147 -0.742792 0.966644 1 U fyzz 68 -1.058264 0.473418 1 U fxyy - 137 0.684653 -0.890984 1 U fyzz 58 0.975433 -0.436363 1 U fxyy - 143 -0.858176 -0.620457 1 U fxyz 73 0.766915 0.686112 1 U fyzz - 133 0.791005 0.571893 1 U fxyz 63 -0.706888 -0.632409 1 U fyzz + 144 1.158417 0.590106 1 U fxzz 67 1.153762 0.596383 1 U fxxz + 72 -0.505510 -1.152336 1 U fyyz 147 1.146058 -0.510164 1 U fyzz + 134 -1.067745 -0.543917 1 U fxzz 57 -1.063456 -0.549703 1 U fxxz + 62 0.465943 1.062140 1 U fyyz 137 -1.056354 0.470233 1 U fyzz + 68 -1.068429 -0.004757 1 U fxyy 66 -0.002600 1.061296 1 U fxxy - Vector 94 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 1.5D-09, -2.1D-10, -1.4D-10, r^2= 8.8D-01 + Vector 94 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= -9.6D-11, -1.9D-10, -1.5D-10, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 146 1.467774 -0.366747 1 U fyyz 136 -1.352890 0.338041 1 U fyyz - 73 0.068989 1.217886 1 U fyzz 142 -0.606643 -0.987599 1 U fxyy - 63 -0.063589 -1.122560 1 U fyzz 132 0.559161 0.910299 1 U fxyy - 69 1.058609 -0.029064 1 U fxyz 147 1.021504 -0.135151 1 U fyzz - 59 -0.975750 0.026789 1 U fxyz 137 -0.941550 0.124572 1 U fyzz + 141 0.506236 -1.191380 1 U fxxz 70 -0.507060 1.186158 1 U fxzz + 146 0.371057 1.191380 1 U fyyz 73 -1.186158 0.370234 1 U fyzz + 131 -0.466613 1.098129 1 U fxxz 60 0.467371 -1.093315 1 U fxzz + 136 -0.342014 -1.098129 1 U fyyz 63 1.093315 -0.341255 1 U fyzz + 142 -0.844894 0.721278 1 U fxyy 140 -0.708001 -0.827990 1 U fxxy - Vector 95 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 2.4D-09, -8.3D-10, -1.5D-09, r^2= 3.0D+00 + Vector 95 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= -1.5D-10, -4.9D-11, -8.1D-11, r^2= 1.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 68 0.825560 -1.165070 1 U fxyy 58 -0.760943 1.073879 1 U fxyy - 144 1.124291 0.577130 1 U fxzz 134 -1.036291 -0.531957 1 U fxzz - 70 -0.648093 0.803316 1 U fxzz 66 -0.792705 -0.641056 1 U fxxy - 72 0.996761 0.171907 1 U fyyz 60 0.597366 -0.740440 1 U fxzz - 56 0.730659 0.590880 1 U fxxy 62 -0.918743 -0.158452 1 U fyyz + 73 -0.716640 -0.977961 1 U fyzz 70 0.956994 0.716640 1 U fxzz + 63 0.660547 0.901414 1 U fyzz 141 -0.991033 -0.502279 1 U fxxz + 60 -0.882088 -0.660547 1 U fxzz 146 -0.943922 0.502279 1 U fyyz + 131 0.913463 0.462965 1 U fxxz 136 0.870040 -0.462965 1 U fyyz + 140 0.857143 0.451870 1 U fxxy 69 -0.680856 0.682895 1 U fxyz - Vector 96 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 1.9D-09, -5.0D-11, -4.8D-10, r^2= 1.4D+00 + Vector 96 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= -5.9D-11, -1.4D-10, -1.4D-10, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 142 0.419344 1.364579 1 U fxyy 132 -0.386521 -1.257772 1 U fxyy - 70 -1.248780 0.195945 1 U fxzz 60 1.151037 -0.180608 1 U fxzz - 144 -0.364092 -0.964734 1 U fxzz 140 -0.953426 0.360568 1 U fxxy - 146 1.001691 0.148275 1 U fyyz 134 0.335594 0.889223 1 U fxzz - 130 0.878800 -0.332346 1 U fxxy 136 -0.923287 -0.136669 1 U fyyz + 147 -0.161790 1.207631 1 U fyzz 144 0.536065 -1.061151 1 U fxzz + 137 0.149127 -1.113107 1 U fyzz 67 0.662140 -0.890875 1 U fxxz + 134 -0.494107 0.978093 1 U fxzz 72 1.081556 -0.008486 1 U fyyz + 57 -0.610313 0.821145 1 U fxxz 62 -0.996901 0.007822 1 U fyyz + 66 -0.549824 0.809435 1 U fxxy 68 -0.952718 -0.100517 1 U fxyy - Vector 97 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 2.9D-09, -7.8D-10, -9.2D-10, r^2= 1.5D+00 + Vector 97 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= -1.0D-12, -1.4D-12, 2.3D-12, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 0.171266 -1.824964 1 U fxyz 133 -0.157861 1.682122 1 U fxyz - 69 -1.604530 -0.151100 1 U fxyz 141 1.539756 0.088674 1 U fxxz - 140 1.537083 0.037548 1 U fxxy 59 1.478942 0.139273 1 U fxyz - 131 -1.419238 -0.081734 1 U fxxz 130 -1.416774 -0.034609 1 U fxxy - 147 -0.890969 -0.160060 1 U fyzz 146 -0.892229 -0.088674 1 U fyyz + 143 2.013364 -0.033570 1 U fxyz 133 -1.855775 0.030943 1 U fxyz + 69 1.391025 0.103533 1 U fxyz 59 -1.282147 -0.095429 1 U fxyz + 68 -0.846351 -0.865255 1 U fxyy 73 -0.832902 -0.869971 1 U fyzz + 67 -0.822267 -0.871517 1 U fxxz 58 0.780106 0.797530 1 U fxyy + 63 0.767710 0.801877 1 U fyzz 57 0.757907 0.803302 1 U fxxz - Vector 98 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 6.4D-09, -2.0D-09, -1.9D-09, r^2= 3.2D+00 + Vector 98 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= 2.2D-12, -1.8D-12, -5.2D-13, r^2= 2.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 -0.508158 -1.761174 1 U fxyz 59 0.468384 1.623325 1 U fxyz - 143 -1.548075 0.447231 1 U fxyz 67 -1.496316 0.373945 1 U fxxz - 66 -1.503221 0.323261 1 U fxxy 133 1.426905 -0.412226 1 U fxyz - 57 1.379197 -0.344676 1 U fxxz 56 1.385563 -0.297959 1 U fxxy - 73 0.845800 -0.323265 1 U fyzz 72 0.860777 -0.253500 1 U fyyz + 69 1.986067 0.238971 1 U fxyz 59 -1.830615 -0.220266 1 U fxyz + 143 -1.408792 -0.043148 1 U fxyz 133 1.298524 0.039771 1 U fxyz + 142 0.924924 -0.777461 1 U fxyy 141 0.902909 -0.798329 1 U fxxz + 147 0.915115 -0.775946 1 U fyzz 132 -0.852529 0.716608 1 U fxyy + 131 -0.832236 0.735842 1 U fxxz 137 -0.843488 0.715212 1 U fyzz - Vector 99 Occ=0.000000D+00 E=-6.022404D-01 - MO Center= 1.5D-08, -4.2D-10, -2.3D-10, r^2= 5.5D+00 + Vector 99 Occ=0.000000D+00 E=-6.022383D-01 + MO Center= -2.3D-11, -2.1D-11, -2.6D-10, r^2= 2.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 19 0.000000 -1.112151 1 U py 94 -1.112151 0.000000 1 U pz - 18 1.112151 0.000000 1 U px 66 0.000000 0.723842 1 U fxxy - 71 0.000000 0.723842 1 U fyyy 73 0.000000 0.723842 1 U fyzz - 141 0.723842 0.000000 1 U fxxz 148 0.723842 0.000000 1 U fzzz - 146 0.723842 0.000000 1 U fyyz 65 -0.723842 0.000000 1 U fxxx + 92 -0.710489 0.856338 1 U px 20 -0.710489 0.856338 1 U pz + 93 -0.856338 -0.710489 1 U py 142 0.462408 -0.557331 1 U fxyy + 139 0.462408 -0.557331 1 U fxxx 144 0.462408 -0.557331 1 U fxzz + 140 0.557331 0.462408 1 U fxxy 147 0.557331 0.462408 1 U fyzz + 67 0.462408 -0.557331 1 U fxxz 72 0.462408 -0.557331 1 U fyyz - Vector 100 Occ=0.000000D+00 E=-6.022404D-01 - MO Center= 3.1D-10, -5.4D-11, -9.7D-10, r^2= 9.3D-01 + Vector 100 Occ=0.000000D+00 E=-6.022383D-01 + MO Center= -6.4D-10, -5.1D-11, -4.8D-11, r^2= 5.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 93 1.014742 -0.455168 1 U py 20 -0.455168 -1.014742 1 U pz - 92 -0.455168 -1.014742 1 U px 140 -0.660443 0.296245 1 U fxxy - 145 -0.660443 0.296245 1 U fyyy 147 -0.660443 0.296245 1 U fyzz - 67 0.296245 0.660443 1 U fxxz 74 0.296245 0.660443 1 U fzzz - 72 0.296245 0.660443 1 U fyyz 139 0.296245 0.660443 1 U fxxx + 18 -1.112704 0.000000 1 U px 94 1.112704 0.000000 1 U pz + 19 0.000000 1.112704 1 U py 70 0.724182 0.000000 1 U fxzz + 68 0.724182 0.000000 1 U fxyy 73 0.000000 -0.724182 1 U fyzz + 65 0.724182 0.000000 1 U fxxx 146 -0.724182 0.000000 1 U fyyz + 148 -0.724182 0.000000 1 U fzzz 66 0.000000 -0.724182 1 U fxxy - Vector 101 Occ=0.000000D+00 E=-5.545242D-01 - MO Center= -1.3D-09, -3.8D-10, -5.3D-10, r^2= 6.9D+00 + Vector 101 Occ=0.000000D+00 E=-5.545222D-01 + MO Center= 2.9D-12, -3.6D-12, -1.0D-11, r^2= 2.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 -1.645668 0.308465 1 U px 65 1.628363 -0.305221 1 U fxxx - 68 1.628363 -0.305221 1 U fxyy 70 1.628363 -0.305221 1 U fxzz - 17 -0.447354 -1.284085 1 U pz 72 0.442650 1.270582 1 U fyyz - 67 0.442650 1.270582 1 U fxxz 74 0.442650 1.270582 1 U fzzz - 18 -1.259220 0.236029 1 U px 16 -0.308465 -1.060304 1 U py + 89 -0.588813 -1.483780 1 U px 142 0.582631 1.468202 1 U fxyy + 144 0.582631 1.468202 1 U fxzz 139 0.582631 1.468202 1 U fxxx + 90 -0.812659 1.178713 1 U py 140 0.804127 -1.166339 1 U fxxy + 147 0.804127 -1.166339 1 U fyzz 145 0.804127 -1.166339 1 U fyyy + 92 -0.450557 -1.135383 1 U px 91 1.104835 0.000000 1 U pz - Vector 102 Occ=0.000000D+00 E=-5.545242D-01 - MO Center= -9.6D-11, -3.9D-11, 6.0D-11, r^2= 4.6D-01 + Vector 102 Occ=0.000000D+00 E=-5.545222D-01 + MO Center= -5.5D-12, -2.7D-11, -4.5D-12, r^2= 6.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 -0.250049 -1.656274 1 U px 139 0.247419 1.638857 1 U fxxx - 142 0.247419 1.638857 1 U fxyy 144 0.247419 1.638857 1 U fxzz - 91 -1.359140 0.000000 1 U pz 146 1.344848 0.000000 1 U fyyz - 141 1.344848 0.000000 1 U fxxz 148 1.344848 0.000000 1 U fzzz - 92 -0.191330 -1.267335 1 U px 90 -1.102526 0.056018 1 U py + 15 0.850732 1.268943 1 U px 68 -0.841800 -1.255621 1 U fxyy + 70 -0.841800 -1.255621 1 U fxzz 65 -0.841800 -1.255621 1 U fxxx + 16 -1.268943 -0.102632 1 U py 73 1.255621 0.101555 1 U fyzz + 66 1.255621 0.101555 1 U fxxy 71 1.255621 0.101555 1 U fyyy + 17 0.754314 -0.995607 1 U pz 72 -0.746395 0.985155 1 U fyyz - Vector 103 Occ=0.000000D+00 E=-5.545242D-01 - MO Center= -1.1D-09, 3.1D-10, -2.2D-10, r^2= 4.2D+00 + Vector 103 Occ=0.000000D+00 E=-5.545222D-01 + MO Center= 1.6D-11, -6.6D-12, -5.8D-12, r^2= 1.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 0.147321 -1.594777 1 U pz 67 -0.145772 1.578007 1 U fxxz - 74 -0.145772 1.578007 1 U fzzz 72 -0.145772 1.578007 1 U fyyz - 15 1.302931 0.344907 1 U px 65 -1.289230 -0.341280 1 U fxxx - 70 -1.289230 -0.341280 1 U fxzz 68 -1.289230 -0.341280 1 U fxyy - 90 -1.283170 -0.244959 1 U py 140 1.269677 0.242383 1 U fxxy + 90 -1.330822 0.919492 1 U py 140 1.316851 -0.909839 1 U fxxy + 145 1.316851 -0.909839 1 U fyyy 147 1.316851 -0.909839 1 U fyzz + 93 -1.018340 0.703592 1 U py 17 0.069676 -1.232551 1 U pz + 72 -0.068944 1.219611 1 U fyyz 67 -0.068944 1.219611 1 U fxxz + 74 -0.068944 1.219611 1 U fzzz 91 -1.146161 0.000000 1 U pz - Vector 104 Occ=0.000000D+00 E=-5.545242D-01 - MO Center= -6.4D-11, 2.8D-11, 1.2D-12, r^2= 2.5D-01 + Vector 104 Occ=0.000000D+00 E=-5.545222D-01 + MO Center= -1.1D-11, 2.2D-11, -5.4D-12, r^2= 2.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 1.602675 0.000000 1 U pz 141 -1.585822 0.000000 1 U fxxz - 148 -1.585822 0.000000 1 U fzzz 146 -1.585822 0.000000 1 U fyyz - 89 -0.223362 -1.328699 1 U px 139 0.221013 1.314727 1 U fxxx - 144 0.221013 1.314727 1 U fxzz 142 0.221013 1.314727 1 U fxyy - 16 -0.124337 -1.300208 1 U py 66 0.123030 1.286535 1 U fxxy + 16 1.048481 -1.405944 1 U py 73 -1.037473 1.391183 1 U fyzz + 71 -1.037473 1.391183 1 U fyyy 66 -1.037473 1.391183 1 U fxxy + 19 0.802294 -1.075823 1 U py 91 1.201927 0.000000 1 U pz + 146 -1.189308 0.000000 1 U fyyz 148 -1.189308 0.000000 1 U fzzz + 141 -1.189308 0.000000 1 U fxxz 15 -0.204017 -1.048481 1 U px - Vector 105 Occ=0.000000D+00 E=-4.541838D-01 - MO Center= -3.4D-09, 2.2D-10, 9.4D-10, r^2= 2.4D+01 + Vector 105 Occ=0.000000D+00 E=-4.541819D-01 + MO Center= -2.8D-13, -1.1D-17, 2.9D-13, r^2= 1.6D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -10.541435 -3.139785 1 U s 5 -10.207430 -3.040301 1 U s - 42 4.760467 1.417913 1 U dyy 44 4.760467 1.417913 1 U dzz - 39 4.760467 1.417913 1 U dxx 3 4.075752 1.213970 1 U s - 33 2.870491 0.854981 1 U dxx 38 2.870491 0.854981 1 U dzz - 36 2.870491 0.854981 1 U dyy 32 1.493551 0.444857 1 U dzz + 78 -10.999054 -0.015491 1 U s 79 -10.650541 -0.015000 1 U s + 113 4.967121 0.006996 1 U dxx 116 4.967121 0.006996 1 U dyy + 118 4.967121 0.006996 1 U dzz 77 4.252694 0.005990 1 U s + 112 2.995107 0.004218 1 U dzz 110 2.995107 0.004218 1 U dyy + 107 2.995107 0.004218 1 U dxx 106 1.558383 0.002195 1 U dzz - Vector 106 Occ=0.000000D+00 E=-4.541838D-01 - MO Center= -3.6D-13, 2.6D-16, -1.2D-12, r^2= 5.5D-06 + Vector 106 Occ=0.000000D+00 E=-4.541819D-01 + MO Center= 1.3D-10, 1.4D-11, 7.2D-11, r^2= 1.3D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 -10.999087 0.013434 1 U s 79 -10.650581 0.013009 1 U s - 116 4.967141 -0.006067 1 U dyy 118 4.967141 -0.006067 1 U dzz - 113 4.967141 -0.006067 1 U dxx 77 4.252699 -0.005194 1 U s - 107 2.995112 -0.003658 1 U dxx 112 2.995112 -0.003658 1 U dzz - 110 2.995112 -0.003658 1 U dyy 106 1.558392 -0.001903 1 U dzz + 4 7.778539 -7.776488 1 U s 5 7.532070 -7.530084 1 U s + 39 -3.512751 3.511825 1 U dxx 42 -3.512751 3.511825 1 U dyy + 44 -3.512751 3.511825 1 U dzz 3 -3.007508 3.006715 1 U s + 38 -2.118142 2.117583 1 U dzz 36 -2.118142 2.117583 1 U dyy + 33 -2.118142 2.117583 1 U dxx 27 -1.102090 1.101799 1 U dxx - Vector 107 Occ=0.000000D+00 E=-2.391394D-01 - MO Center= -6.3D-08, -4.0D-12, -1.3D-09, r^2= 3.6D+00 + Vector 107 Occ=0.000000D+00 E=-2.391380D-01 + MO Center= 2.8D-09, -1.1D-12, 1.6D-10, r^2= 3.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 -15.672509 0.000000 1 U px 91 15.672509 0.000000 1 U pz - 16 0.000000 15.672509 1 U py 65 7.332800 0.000000 1 U fxxx - 68 7.332800 0.000000 1 U fxyy 70 7.332800 0.000000 1 U fxzz - 146 -7.332800 0.000000 1 U fyyz 148 -7.332800 0.000000 1 U fzzz - 141 -7.332800 0.000000 1 U fxxz 73 0.000000 -7.332800 1 U fyzz + 16 0.000000 15.678149 1 U py 91 15.678149 0.000000 1 U pz + 15 -15.678149 0.000000 1 U px 73 0.000000 -7.335442 1 U fyzz + 66 0.000000 -7.335442 1 U fxxy 71 0.000000 -7.335442 1 U fyyy + 146 -7.335442 0.000000 1 U fyyz 141 -7.335442 0.000000 1 U fxxz + 148 -7.335442 0.000000 1 U fzzz 68 7.335442 0.000000 1 U fxyy - Vector 108 Occ=0.000000D+00 E=-2.391394D-01 - MO Center= -6.6D-10, -1.5D-12, 3.3D-09, r^2= 4.0D-01 + Vector 108 Occ=0.000000D+00 E=-2.391380D-01 + MO Center= -1.5D-10, -1.1D-12, 2.5D-09, r^2= 3.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 5.100075 14.819472 1 U px 17 5.100075 14.819472 1 U pz - 90 -14.819472 5.100075 1 U py 139 -2.386206 -6.933684 1 U fxxx - 142 -2.386206 -6.933684 1 U fxyy 144 -2.386206 -6.933684 1 U fxzz - 72 -2.386206 -6.933684 1 U fyyz 74 -2.386206 -6.933684 1 U fzzz - 67 -2.386206 -6.933684 1 U fxxz 147 6.933684 -2.386206 1 U fyzz + 90 -0.333296 -15.674606 1 U py 17 -15.674606 0.333296 1 U pz + 89 -15.674606 0.333296 1 U px 147 0.155941 7.333784 1 U fyzz + 140 0.155941 7.333784 1 U fxxy 145 0.155941 7.333784 1 U fyyy + 72 7.333784 -0.155941 1 U fyyz 67 7.333784 -0.155941 1 U fxxz + 74 7.333784 -0.155941 1 U fzzz 142 7.333784 -0.155941 1 U fxyy - Vector 109 Occ=0.000000D+00 E=-2.109038D-01 - MO Center= 6.7D-08, 1.7D-10, -1.8D-08, r^2= 1.9D+01 + Vector 109 Occ=0.000000D+00 E=-2.109022D-01 + MO Center= 2.0D-13, -7.1D-19, -2.0D-13, r^2= 1.1D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -75.237997 -22.334736 1 U s 3 22.485995 6.675068 1 U s - 38 20.935777 6.214879 1 U dzz 36 20.935777 6.214879 1 U dyy - 33 20.935777 6.214879 1 U dxx 5 -13.025089 -3.866556 1 U s - 39 10.548861 3.131477 1 U dxx 42 10.548861 3.131477 1 U dyy - 44 10.548861 3.131477 1 U dzz 27 4.817412 1.430070 1 U dxx + 78 78.483075 -0.003127 1 U s 77 -23.455819 0.000935 1 U s + 110 -21.838752 0.000870 1 U dyy 112 -21.838752 0.000870 1 U dzz + 107 -21.838752 0.000870 1 U dxx 79 13.586869 -0.000541 1 U s + 113 -11.003842 0.000438 1 U dxx 118 -11.003842 0.000438 1 U dzz + 116 -11.003842 0.000438 1 U dyy 101 -5.025196 0.000200 1 U dxx - Vector 110 Occ=0.000000D+00 E=-2.109038D-01 - MO Center= 1.0D-12, -2.0D-19, 3.4D-12, r^2= 5.2D-08 + Vector 110 Occ=0.000000D+00 E=-2.109022D-01 + MO Center= -2.8D-09, 4.9D-12, -1.4D-09, r^2= 1.0D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 78.483098 -0.000705 1 U s 77 -23.455842 0.000211 1 U s - 112 -21.838761 0.000196 1 U dzz 110 -21.838761 0.000196 1 U dyy - 107 -21.838761 0.000196 1 U dxx 79 13.586876 -0.000122 1 U s - 113 -11.003845 0.000099 1 U dxx 116 -11.003845 0.000099 1 U dyy - 118 -11.003845 0.000099 1 U dzz 101 -5.025193 0.000045 1 U dxx + 4 -55.493434 55.498395 1 U s 3 16.585027 -16.586510 1 U s + 36 15.441639 -15.443020 1 U dyy 38 15.441639 -15.443020 1 U dzz + 33 15.441639 -15.443020 1 U dxx 5 -9.606938 9.607797 1 U s + 44 7.780543 -7.781239 1 U dzz 39 7.780543 -7.781239 1 U dxx + 42 7.780543 -7.781239 1 U dyy 27 3.553191 -3.553509 1 U dxx - Vector 111 Occ=0.000000D+00 E=-1.239468D-01 - MO Center= 1.4D-10, 7.1D-11, -8.8D-11, r^2= 2.1D-01 + Vector 111 Occ=0.000000D+00 E=-1.239457D-01 + MO Center= -6.5D-11, -1.2D-10, -1.8D-10, r^2= 3.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 2.150163 20.796557 1 U py 89 4.542094 16.848433 1 U px - 91 -16.741642 0.000000 1 U pz 17 -2.575457 -13.749462 1 U pz - 66 -0.954135 -9.228476 1 U fxxy 71 -0.954135 -9.228476 1 U fyyy - 73 -0.954135 -9.228476 1 U fyzz 139 -2.015555 -7.476495 1 U fxxx - 142 -2.015555 -7.476495 1 U fxyy 144 -2.015555 -7.476495 1 U fxzz + 90 5.931713 23.610933 1 U py 17 -16.962185 1.271374 1 U pz + 15 -5.965630 10.867826 1 U px 16 -10.867826 -0.281059 1 U py + 147 -2.632199 -10.477359 1 U fyzz 140 -2.632199 -10.477359 1 U fxxy + 145 -2.632199 -10.477359 1 U fyyy 89 -6.648748 4.660339 1 U px + 67 7.526975 -0.564173 1 U fxxz 72 7.526975 -0.564173 1 U fyyz - Vector 112 Occ=0.000000D+00 E=-1.239468D-01 - MO Center= 2.6D-09, -2.2D-10, -4.7D-10, r^2= 2.4D+00 + Vector 112 Occ=0.000000D+00 E=-1.239457D-01 + MO Center= -1.5D-11, 1.2D-11, -1.0D-11, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 20.789400 -1.661389 1 U py 15 -17.418287 -1.404820 1 U px - 17 3.092324 16.460818 1 U pz 91 -14.038952 0.000000 1 U pz - 140 -9.225300 0.737241 1 U fxxy 145 -9.225300 0.737241 1 U fyyy - 147 -9.225300 0.737241 1 U fyzz 65 7.729368 0.623389 1 U fxxx - 68 7.729368 0.623389 1 U fxyy 70 7.729368 0.623389 1 U fxzz + 16 -6.733388 23.867700 1 U py 91 -16.139584 0.000000 1 U pz + 90 -11.578835 -0.594623 1 U py 73 2.987943 -10.591299 1 U fyzz + 66 2.987943 -10.591299 1 U fxxy 71 2.987943 -10.591299 1 U fyyy + 89 -4.502569 -9.242907 1 U px 15 7.728116 6.733388 1 U px + 146 7.161945 0.000000 1 U fyyz 141 7.161945 0.000000 1 U fxxz - Vector 113 Occ=0.000000D+00 E=-1.239468D-01 - MO Center= 2.9D-10, -1.0D-10, 1.0D-10, r^2= 3.5D-01 + Vector 113 Occ=0.000000D+00 E=-1.239457D-01 + MO Center= -8.4D-11, 2.5D-11, 1.2D-11, r^2= 4.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 1.117477 21.631039 1 U px 16 2.092497 -18.085043 1 U py - 17 -2.197268 -14.389379 1 U pz 91 12.052485 0.000000 1 U pz - 139 -0.495881 -9.598778 1 U fxxx 142 -0.495881 -9.598778 1 U fxyy - 144 -0.495881 -9.598778 1 U fxzz 73 -0.928546 8.025241 1 U fyzz - 66 -0.928546 8.025241 1 U fxxy 71 -0.928546 8.025241 1 U fyyy + 15 -22.790209 -7.454489 1 U px 91 -22.534148 0.000000 1 U pz + 68 10.113162 3.307932 1 U fxyy 70 10.113162 3.307932 1 U fxzz + 65 10.113162 3.307932 1 U fxxx 146 9.999535 0.000000 1 U fyyz + 141 9.999535 0.000000 1 U fxxz 148 9.999535 0.000000 1 U fzzz + 90 6.947201 -3.797422 1 U py 16 7.454489 -0.256061 1 U py - Vector 114 Occ=0.000000D+00 E=-1.239468D-01 - MO Center= 3.6D-09, 3.3D-10, 2.8D-10, r^2= 3.6D+00 + Vector 114 Occ=0.000000D+00 E=-1.239457D-01 + MO Center= 2.7D-12, 9.6D-13, -4.8D-11, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 21.521042 -2.094184 1 U px 90 17.609410 -4.755775 1 U py - 91 14.563989 0.000000 1 U pz 17 1.838655 11.970061 1 U pz - 65 -9.549966 0.929295 1 U fxxx 68 -9.549966 0.929295 1 U fxyy - 70 -9.549966 0.929295 1 U fxzz 147 -7.814179 2.110376 1 U fyzz - 140 -7.814179 2.110376 1 U fxxy 145 -7.814179 2.110376 1 U fyyy + 89 19.600410 16.662766 1 U px 17 -12.918994 -17.242958 1 U pz + 142 -8.697688 -7.394108 1 U fxyy 144 -8.697688 -7.394108 1 U fxzz + 139 -8.697688 -7.394108 1 U fxxx 72 5.732808 7.651568 1 U fyyz + 67 5.732808 7.651568 1 U fxxz 74 5.732808 7.651568 1 U fzzz + 16 0.423045 6.762996 1 U py 90 -0.580192 -6.681416 1 U py - Vector 115 Occ=0.000000D+00 E= 6.481619D-01 - MO Center= -4.0D-08, 2.2D-10, 1.0D-09, r^2= 1.8D+00 + Vector 115 Occ=0.000000D+00 E= 6.481622D-01 + MO Center= 1.7D-09, 2.0D-11, 2.9D-11, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 29.675845 1 U py 91 29.675845 0.000000 1 U pz - 15 -29.675845 0.000000 1 U px 66 0.000000 -11.989743 1 U fxxy - 71 0.000000 -11.989743 1 U fyyy 73 0.000000 -11.989743 1 U fyzz - 141 -11.989743 0.000000 1 U fxxz 148 -11.989743 0.000000 1 U fzzz - 146 -11.989743 0.000000 1 U fyyz 68 11.989743 0.000000 1 U fxyy + 16 0.000000 -29.719836 1 U py 91 -29.719836 0.000000 1 U pz + 15 29.719836 0.000000 1 U px 73 0.000000 12.007517 1 U fyzz + 66 0.000000 12.007517 1 U fxxy 71 0.000000 12.007517 1 U fyyy + 146 12.007517 0.000000 1 U fyyz 141 12.007517 0.000000 1 U fxxz + 148 12.007517 0.000000 1 U fzzz 68 -12.007517 0.000000 1 U fxyy --------------------------------------------- @@ -7206,7 +7209,7 @@ task sodft energy = 0.0929 (Exact = 0.0000) - Task times cpu: 16.8s wall: 16.8s + Task times cpu: 5.0s wall: 5.1s NWChem Input Module @@ -7315,40 +7318,40 @@ task sodft energy Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 U 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - Time prior to 1st pass: 88.2 + Time prior to 1st pass: 54.8 - Grid_pts file = ./u_sodft_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/u_sodft_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 68 Max. recs in file = 560277 + Max. records in memory = 18 Max. recs in file = 111194 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.26 12256342 - Stack Space remaining (MW): 13.06 13061188 + Heap Space remaining (MW): 16.15 16147592 + Stack Space remaining (MW): 16.34 16337988 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -43.6648599652 -4.37D+01 7.62D-02 7.34D+00 91.0 + d= 0,ls=0.0,diis 1 -43.6648599703 -4.37D+01 7.62D-02 7.34D+00 55.6 7.62D-02 7.34D+00 - d= 0,ls=0.0,diis 2 -44.5492633844 -8.84D-01 9.06D-03 1.08D-01 93.7 + d= 0,ls=0.0,diis 2 -44.5492633936 -8.84D-01 9.06D-03 1.08D-01 56.4 9.06D-03 1.08D-01 - d= 0,ls=0.0,diis 3 -44.5659194123 -1.67D-02 7.83D-04 9.41D-04 96.5 + d= 0,ls=0.0,diis 3 -44.5659194214 -1.67D-02 7.83D-04 9.41D-04 57.2 7.83D-04 9.41D-04 - d= 0,ls=0.0,diis 4 -44.5660771703 -1.58D-04 6.03D-06 3.23D-08 99.2 + d= 0,ls=0.0,diis 4 -44.5660771794 -1.58D-04 6.03D-06 3.23D-08 58.0 6.03D-06 3.23D-08 - d= 0,ls=0.0,diis 5 -44.5660774511 -2.81D-07 1.75D-06 1.25D-09 102.0 + d= 0,ls=0.0,diis 5 -44.5660774511 -2.72D-07 1.75D-06 1.25D-09 58.8 1.75D-06 1.25D-09 - Total DFT energy = -44.566077451214 - One electron energy = -58.793445450426 - Coulomb energy = 17.929608456056 - Exchange-Corr. energy = -3.702240456843 + Total DFT energy = -44.566077451213 + One electron energy = -58.793445453678 + Coulomb energy = 17.929608462924 + Exchange-Corr. energy = -3.702240460459 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 7.999999999999 - Total iterative time = 16.6s + Total iterative time = 4.8s @@ -7356,1141 +7359,1142 @@ task sodft energy ------------------------------------ Vector 2 Occ=1.000000D+00 E=-4.305132D+00 - MO Center= -1.5D-10, -2.7D-10, 1.9D-11, r^2= 4.1D-01 + MO Center= -3.4D-12, -2.2D-12, 1.3D-11, r^2= 4.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 2 1.040407 0.772341 1 U s 1 0.727234 0.539859 1 U s - 3 0.328204 0.243641 1 U s + 2 -1.068742 0.296979 1 U s 1 -0.747040 0.207585 1 U s + 76 -0.669743 0.000101 1 U s 75 -0.468143 0.000070 1 U s + 3 -0.337141 0.093684 1 U s 77 -0.211274 0.000032 1 U s Vector 3 Occ=1.000000D+00 E=-3.632641D+00 - MO Center= 5.0D-10, -3.8D-12, 5.4D-12, r^2= 2.2D-01 + MO Center= -2.3D-11, -3.5D-13, -5.7D-13, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 -0.678983 1 U py 91 -0.678983 0.000000 1 U pz - 15 0.678983 0.000000 1 U px 10 0.000000 0.608237 1 U py - 85 0.608237 0.000000 1 U pz 9 -0.608237 0.000000 1 U px - 73 0.000000 0.268994 1 U fyzz 71 0.000000 0.268994 1 U fyyy - 66 0.000000 0.268994 1 U fxxy 148 0.268994 0.000000 1 U fzzz + 16 0.000000 0.703445 1 U py 15 -0.703445 0.000000 1 U px + 91 0.703445 0.000000 1 U pz 10 0.000000 -0.630151 1 U py + 9 0.630151 0.000000 1 U px 85 -0.630151 0.000000 1 U pz + 71 0.000000 -0.278685 1 U fyyy 73 0.000000 -0.278685 1 U fyzz + 66 0.000000 -0.278685 1 U fxxy 65 0.278685 0.000000 1 U fxxx Vector 4 Occ=1.000000D+00 E=-3.632641D+00 - MO Center= 4.0D-11, -1.6D-13, -1.0D-11, r^2= 1.7D-02 + MO Center= 5.3D-14, -1.6D-13, -1.0D-11, r^2= 1.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 -0.677397 0.046381 1 U py 17 0.046381 0.677397 1 U pz - 89 0.046381 0.677397 1 U px 84 0.606817 -0.041549 1 U py - 11 -0.041549 -0.606817 1 U pz 83 -0.041549 -0.606817 1 U px - 147 0.268365 -0.018375 1 U fyzz 145 0.268365 -0.018375 1 U fyyy - 140 0.268365 -0.018375 1 U fxxy 74 -0.018375 -0.268365 1 U fzzz + 90 0.513110 0.481200 1 U py 89 0.481200 -0.513110 1 U px + 17 0.481200 -0.513110 1 U pz 84 -0.459647 -0.431062 1 U py + 83 -0.431062 0.459647 1 U px 11 -0.431062 0.459647 1 U pz + 145 -0.203279 -0.190638 1 U fyyy 147 -0.203279 -0.190638 1 U fyzz + 140 -0.203279 -0.190638 1 U fxxy 139 -0.190638 0.203279 1 U fxxx Vector 5 Occ=1.000000D+00 E=-2.976284D+00 - MO Center= -5.1D-12, -4.7D-12, 3.6D-12, r^2= 1.1D-02 + MO Center= -2.4D-13, -2.5D-13, -2.4D-13, r^2= 2.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 83 -0.047251 -0.441385 1 U px 86 -0.035812 -0.334526 1 U px - 85 -0.335330 0.000000 1 U pz 89 -0.031080 -0.290326 1 U px - 10 -0.044788 0.283041 1 U py 84 -0.256413 0.011096 1 U py - 88 -0.254147 0.000000 1 U pz 91 -0.220567 0.000000 1 U pz - 13 -0.033945 0.214517 1 U py 87 -0.194336 0.008409 1 U py + 85 0.376794 0.000000 1 U pz 9 0.285865 0.236809 1 U px + 84 -0.286220 0.141124 1 U py 88 0.285573 0.000000 1 U pz + 12 0.216658 0.179478 1 U px 10 -0.236809 -0.090928 1 U py + 91 0.247840 0.000000 1 U pz 15 0.188031 0.155764 1 U px + 87 -0.216927 0.106958 1 U py 90 -0.188264 0.092826 1 U py Vector 6 Occ=1.000000D+00 E=-2.976284D+00 - MO Center= -3.6D-10, -3.2D-11, -5.4D-11, r^2= 3.8D-01 + MO Center= -4.2D-14, -8.1D-14, -1.0D-13, r^2= 8.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 9 0.442263 -0.038303 1 U px 12 0.335192 -0.029030 1 U px - 11 0.064323 0.329089 1 U pz 15 0.290903 -0.025194 1 U px - 84 0.269180 -0.098252 1 U py 10 0.038303 0.253787 1 U py - 14 0.048751 0.249417 1 U pz 17 0.042309 0.216462 1 U pz - 87 0.204012 -0.074466 1 U py 13 0.029030 0.192346 1 U py + 11 0.121680 0.356115 1 U pz 83 -0.316423 -0.193129 1 U px + 10 0.040768 -0.317111 1 U py 14 0.092222 0.269900 1 U pz + 86 -0.239817 -0.146373 1 U px 84 0.162986 0.194742 1 U py + 17 0.080037 0.234238 1 U pz 89 -0.208131 -0.127033 1 U px + 13 0.030898 -0.240339 1 U py 16 0.026816 -0.208583 1 U py Vector 7 Occ=1.000000D+00 E=-2.976284D+00 - MO Center= -2.4D-12, 4.5D-12, -3.2D-12, r^2= 1.1D-02 + MO Center= 1.4D-11, 1.2D-11, 5.9D-12, r^2= 2.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 85 -0.402647 0.000000 1 U pz 10 0.059281 0.370811 1 U py - 83 0.079188 0.345314 1 U px 88 -0.305167 0.000000 1 U pz - 13 0.044929 0.281038 1 U py 86 0.060017 0.261714 1 U px - 91 -0.264845 0.000000 1 U pz 16 0.038993 0.243905 1 U py - 89 0.052087 0.227134 1 U px 84 0.202693 -0.041759 1 U py + 85 0.388683 0.000000 1 U pz 9 0.275753 -0.225342 1 U px + 84 0.162178 -0.275331 1 U py 88 0.294583 0.000000 1 U pz + 12 0.208994 -0.170787 1 U px 91 0.255660 0.000000 1 U pz + 10 0.225342 -0.112930 1 U py 87 0.122915 -0.208674 1 U py + 15 0.181379 -0.148221 1 U px 90 0.106675 -0.181102 1 U py Vector 8 Occ=1.000000D+00 E=-2.976284D+00 - MO Center= -2.7D-10, -1.1D-11, 7.8D-11, r^2= 2.6D-01 + MO Center= 9.6D-12, 1.7D-12, 1.8D-11, r^2= 3.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 11 -0.102210 -0.389469 1 U pz 84 -0.373723 0.036793 1 U py - 9 0.354090 -0.011063 1 U px 14 -0.077465 -0.295179 1 U pz - 87 -0.283246 0.027885 1 U py 12 0.268365 -0.008385 1 U px - 17 -0.067230 -0.256178 1 U pz 90 -0.245821 0.024201 1 U py - 15 0.232907 -0.007277 1 U px 10 0.011063 0.206646 1 U py + 11 -0.355987 -0.157297 1 U pz 83 0.161899 0.317695 1 U px + 10 -0.037390 -0.316757 1 U py 14 -0.269803 -0.119216 1 U pz + 86 0.122704 0.240782 1 U px 17 -0.234154 -0.103464 1 U pz + 84 0.160398 0.194088 1 U py 13 -0.028338 -0.240070 1 U py + 89 0.106491 0.208967 1 U px 16 -0.024594 -0.208350 1 U py Vector 9 Occ=0.000000D+00 E=-2.813814D+00 - MO Center= 5.2D-12, -3.1D-12, -2.8D-13, r^2= 1.5D-01 + MO Center= -1.2D-13, 2.8D-14, 1.5D-14, r^2= 1.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 0.991696 -1.058814 1 U fxyz 47 -0.660821 0.857352 1 U fxxz - 46 -0.381690 0.949443 1 U fxxy 49 0.937806 0.260754 1 U fxyz - 48 0.827414 0.381690 1 U fxyy 124 0.552398 -0.715418 1 U fxzz - 53 0.315959 -0.443999 1 U fyzz 120 -0.238716 -0.446925 1 U fxxy - 52 0.155281 -0.461103 1 U fyyz 119 -0.276936 0.274017 1 U fxxx + 123 -1.721531 -0.066193 1 U fxyz 46 0.878962 0.151152 1 U fxxy + 48 -0.136147 -0.878962 1 U fxyy 53 -0.486667 -0.600824 1 U fyzz + 50 0.548374 0.486667 1 U fxzz 52 0.388329 0.588878 1 U fyyz + 49 -0.472780 0.507845 1 U fxyz 47 -0.556367 -0.410074 1 U fxxz + 126 0.463415 -0.355902 1 U fyyz 121 0.398483 0.355902 1 U fxxz Vector 10 Occ=0.000000D+00 E=-2.813814D+00 - MO Center= 5.8D-12, -1.2D-12, -2.9D-12, r^2= 1.8D-01 + MO Center= 6.4D-14, -1.0D-13, -4.4D-14, r^2= 1.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 1.433726 0.221661 1 U fxyz 121 1.048942 0.267174 1 U fxxz - 120 0.886045 0.511807 1 U fxxy 123 -0.577327 0.783816 1 U fxyz - 122 -0.415727 0.810747 1 U fxyy 50 0.875979 0.222335 1 U fxzz - 127 -0.522651 -0.154652 1 U fyzz 46 0.087817 0.499022 1 U fxxy - 126 -0.406860 -0.267174 1 U fyyz 45 -0.386991 -0.044839 1 U fxxx + 49 1.229386 -1.217412 1 U fxyz 120 0.490415 -0.679696 1 U fxxy + 122 0.451445 0.704479 1 U fxyy 127 0.071948 0.816658 1 U fyzz + 124 0.096345 -0.784308 1 U fxzz 123 -0.711729 -0.047111 1 U fxyz + 121 -0.115479 0.672246 1 U fxxz 126 -0.098829 -0.672246 1 U fyyz + 52 -0.634062 0.045338 1 U fyyz 47 -0.050691 0.596854 1 U fxxz Vector 11 Occ=0.000000D+00 E=-2.813814D+00 - MO Center= 1.8D-12, 6.8D-14, 1.0D-13, r^2= 1.5D-01 + MO Center= -2.7D-13, -1.2D-13, -1.9D-13, r^2= 1.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 126 1.124458 0.056343 1 U fyyz 53 0.137202 -1.086744 1 U fyzz - 48 -0.966925 0.379776 1 U fxyy 50 0.853781 -0.137202 1 U fxzz - 124 -0.478648 -0.391310 1 U fxzz 46 -0.379776 -0.481793 1 U fxxy - 123 0.573321 0.211117 1 U fxyz 51 0.080858 0.522846 1 U fyyy - 47 0.402158 0.336702 1 U fxxz 128 -0.485131 0.000000 1 U fzzz + 121 -0.862260 -0.513462 1 U fxxz 50 -0.958527 -0.240301 1 U fxzz + 53 0.240301 0.792323 1 U fyzz 46 0.579183 -0.503522 1 U fxxy + 122 0.314456 0.675625 1 U fxyy 52 0.230449 0.647106 1 U fyyz + 126 -0.450878 0.513462 1 U fyyz 48 -0.065809 -0.579183 1 U fxyy + 120 0.506630 -0.265161 1 U fxxy 127 0.485418 -0.143519 1 U fyzz Vector 12 Occ=0.000000D+00 E=-2.813814D+00 - MO Center= 8.6D-14, -6.2D-13, -8.0D-14, r^2= 1.2D-01 + MO Center= -2.0D-13, -1.1D-13, -1.4D-13, r^2= 9.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 52 0.840580 0.748958 1 U fyyz 127 0.664888 -0.870425 1 U fyzz - 122 0.422366 0.949120 1 U fxyy 124 -0.511903 -0.696911 1 U fxzz - 50 -0.615600 -0.057242 1 U fxzz 120 0.608670 -0.076784 1 U fxxy - 49 0.556623 0.251893 1 U fxyz 125 -0.424519 0.315737 1 U fyyy - 121 -0.522784 -0.042437 1 U fxxz 54 -0.345582 -0.340450 1 U fzzz + 47 -0.702953 -0.664104 1 U fxxz 124 0.465077 0.837734 1 U fxzz + 120 0.290958 -0.776572 1 U fxxy 127 -0.811849 0.062944 1 U fyzz + 126 -0.719930 -0.044372 1 U fyyz 48 0.712590 0.099346 1 U fxyy + 122 0.644566 -0.121437 1 U fxyy 52 0.306937 -0.573083 1 U fyyz + 46 -0.099346 0.536874 1 U fxxy 53 -0.008443 0.537516 1 U fyzz Vector 13 Occ=0.000000D+00 E=-2.813814D+00 - MO Center= 2.6D-12, -1.1D-12, -1.2D-12, r^2= 1.3D-01 + MO Center= -2.2D-13, -2.9D-13, -2.7D-13, r^2= 1.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 -0.910463 1.220277 1 U fxyz 123 0.572564 -0.591322 1 U fxyz - 127 0.102142 -0.763508 1 U fyzz 126 0.312913 0.692460 1 U fyyz - 121 0.261792 -0.692460 1 U fxxz 46 0.511393 0.533057 1 U fxxy - 52 0.605112 0.254271 1 U fyyz 120 -0.035023 0.644252 1 U fxxy - 53 0.391497 -0.511626 1 U fyzz 47 -0.010665 -0.643541 1 U fxxz + 123 1.308432 -0.644904 1 U fxyz 49 0.810750 0.596017 1 U fxyz + 46 -0.384445 0.710904 1 U fxxy 124 0.191238 -0.733174 1 U fxzz + 52 0.686513 0.233923 1 U fyyz 53 0.450915 -0.562122 1 U fyzz + 47 -0.452778 0.532915 1 U fxxz 122 0.359646 0.567112 1 U fxyy + 121 0.399992 -0.473072 1 U fxxz 48 0.482774 0.384445 1 U fxyy Vector 14 Occ=0.000000D+00 E=-2.813814D+00 - MO Center= 2.2D-12, 2.3D-13, -1.3D-13, r^2= 1.1D-01 + MO Center= -2.2D-13, -2.0D-13, -2.3D-13, r^2= 1.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 1.430281 0.521734 1 U fxyz 49 0.802813 0.180978 1 U fxyz - 53 0.503723 0.582637 1 U fyzz 52 -0.117765 -0.750755 1 U fyyz - 47 0.598389 0.435797 1 U fxxz 120 -0.135843 0.726194 1 U fxxy - 126 -0.366782 0.544166 1 U fyyz 46 -0.382392 -0.519681 1 U fxxy - 127 -0.607845 -0.213381 1 U fyzz 121 -0.343742 -0.544166 1 U fxxz + 49 -0.230542 1.442893 1 U fxyz 123 -0.812226 -0.579805 1 U fxyz + 120 -0.541296 0.549461 1 U fxxy 50 -0.661732 0.393207 1 U fxzz + 126 -0.475007 -0.576904 1 U fyyz 127 0.388162 -0.609847 1 U fyzz + 48 0.676070 0.157885 1 U fxyy 121 -0.373963 0.576904 1 U fxxz + 53 -0.393207 0.470227 1 U fyzz 47 -0.352863 0.491709 1 U fxxz Vector 15 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 9.3D-12, -2.9D-12, -2.7D-12, r^2= 1.8D-01 + MO Center= 4.2D-15, -2.4D-14, 1.4D-14, r^2= 7.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 -1.023443 -0.987179 1 U fxyz 46 -0.997685 -0.586712 1 U fxxy - 47 -0.892326 -0.674783 1 U fxxz 49 0.329053 -0.840319 1 U fxyz - 124 -0.472166 -0.510257 1 U fxzz 122 -0.472220 -0.469964 1 U fxyy - 52 0.503715 0.343581 1 U fyyz 53 0.447478 0.385259 1 U fyzz - 48 0.093122 -0.485964 1 U fxyy 119 0.314796 0.326740 1 U fxxx + 123 -1.741809 0.069711 1 U fxyz 48 0.505400 0.590607 1 U fxyy + 47 0.438488 0.607294 1 U fxxz 120 0.613954 0.419522 1 U fxxy + 124 0.544486 0.483837 1 U fxzz 126 0.577493 0.433787 1 U fyyz + 53 0.437117 0.542638 1 U fyzz 52 -0.384271 -0.497815 1 U fyyz + 127 0.374358 -0.490268 1 U fyzz 122 0.313524 -0.490497 1 U fxyy Vector 16 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 9.9D-12, -3.6D-12, -3.2D-12, r^2= 2.0D-01 + MO Center= -3.5D-15, -3.4D-16, 3.3D-15, r^2= 1.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 1.419539 -0.087128 1 U fxyz 120 -1.139695 -0.200768 1 U fxxy - 121 -1.116750 -0.065329 1 U fxxz 123 -0.294745 0.853384 1 U fxyz - 50 0.690058 -0.082043 1 U fxzz 48 0.664455 -0.051215 1 U fxyy - 126 0.606503 0.065329 1 U fyyz 127 0.590529 -0.002881 1 U fyzz - 122 -0.244332 0.429925 1 U fxyy 45 -0.451504 0.044420 1 U fxxx + 49 0.967078 1.431864 1 U fxyz 122 0.767621 0.079737 1 U fxyy + 46 -0.716038 -0.218180 1 U fxxy 52 -0.691556 -0.242414 1 U fyyz + 121 0.726225 0.017257 1 U fxxz 127 0.725953 0.024376 1 U fyzz + 50 -0.691545 -0.196760 1 U fxzz 126 -0.590008 -0.017257 1 U fyyz + 53 0.196760 -0.555329 1 U fyzz 48 0.183501 -0.536534 1 U fxyy Vector 17 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 1.2D-12, -2.4D-13, -2.3D-12, r^2= 1.1D-01 + MO Center= -2.8D-13, -4.4D-13, -2.6D-13, r^2= 2.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 124 0.680703 1.107031 1 U fxzz 49 1.027365 -0.543939 1 U fxyz - 122 -0.861277 -0.779131 1 U fxyy 123 0.799976 -0.409516 1 U fxyz - 47 0.408733 0.593349 1 U fxxz 48 -0.069960 -0.715059 1 U fxyy - 120 0.265449 -0.589308 1 U fxxy 53 -0.412490 -0.252409 1 U fyzz - 126 -0.457167 0.012502 1 U fyyz 52 0.396702 0.142640 1 U fyyz + 123 -1.200238 -0.345145 1 U fxyz 46 -0.611178 0.698514 1 U fxxy + 48 -0.871087 -0.011058 1 U fxyy 52 0.836973 0.213137 1 U fyyz + 124 0.410746 -0.753385 1 U fxzz 47 0.383279 -0.763181 1 U fxxz + 127 -0.203341 0.809506 1 U fyzz 54 -0.406751 0.183348 1 U fzzz + 53 0.342026 0.228952 1 U fyzz 50 -0.032550 -0.342026 1 U fxzz Vector 18 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 3.6D-12, 1.7D-12, 4.1D-13, r^2= 2.4D-01 + MO Center= -1.7D-13, 3.2D-15, -2.3D-13, r^2= 1.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 50 1.249374 -0.357833 1 U fxzz 123 -0.390903 -1.094857 1 U fxyz - 48 -1.161395 -0.006168 1 U fxyy 49 0.314623 0.842115 1 U fxyz - 121 -0.701945 0.162382 1 U fxxz 122 0.534313 -0.480551 1 U fxyy - 46 -0.201619 0.613966 1 U fxxy 127 0.474798 0.092059 1 U fyzz - 52 -0.328999 -0.317486 1 U fyyz 126 -0.388884 -0.162382 1 U fyyz + 49 -0.885995 0.877452 1 U fxyz 120 0.850172 0.358937 1 U fxxy + 122 0.797663 -0.407175 1 U fxyy 50 0.653386 0.557271 1 U fxzz + 121 -0.659618 -0.538895 1 U fxxz 53 -0.557271 -0.644111 1 U fyzz + 126 -0.637879 0.538895 1 U fyyz 128 0.432499 0.000000 1 U fzzz + 127 -0.223672 0.358510 1 U fyzz 124 -0.129022 -0.350239 1 U fxzz Vector 19 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 5.1D-13, -7.2D-13, -3.7D-13, r^2= 1.7D-01 + MO Center= -1.6D-13, -1.1D-13, -1.2D-13, r^2= 8.2D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 127 -0.798109 -1.011326 1 U fyzz 52 -1.052960 0.453498 1 U fyyz - 123 0.394187 -0.733913 1 U fxyz 49 -0.689222 0.083267 1 U fxyz - 126 -0.690563 -0.031949 1 U fyyz 125 0.303230 0.446477 1 U fyyy - 122 -0.286470 0.456192 1 U fxyy 54 0.450831 -0.269556 1 U fzzz - 50 0.441986 0.165144 1 U fxzz 47 -0.299532 0.355171 1 U fxxz + 47 -0.266449 -0.926469 1 U fxxz 124 -0.249066 -0.900271 1 U fxzz + 126 0.889550 0.259940 1 U fyyz 53 -0.234084 0.881738 1 U fyzz + 120 -0.640619 0.645806 1 U fxxy 122 0.628423 0.614421 1 U fxyy + 48 0.544427 0.046840 1 U fxyy 46 0.020985 -0.536615 1 U fxxy + 121 -0.385957 -0.259940 1 U fxxz 52 -0.356409 0.285048 1 U fyyz Vector 20 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 2.4D-12, -5.7D-13, -6.3D-13, r^2= 9.5D-02 + MO Center= -4.4D-13, -3.6D-13, -4.2D-13, r^2= 1.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 53 0.166278 -1.277587 1 U fyzz 126 -1.136469 0.150967 1 U fyyz - 49 -0.714883 -0.427353 1 U fxyz 123 -0.634490 0.282237 1 U fxyz - 52 0.576246 -0.381969 1 U fyyz 51 -0.031204 0.538776 1 U fyyy - 48 0.479860 0.244578 1 U fxyy 128 0.525317 0.000000 1 U fzzz - 124 0.294346 -0.368481 1 U fxzz 121 -0.439483 -0.150967 1 U fxxz + 121 -0.872045 0.444768 1 U fxxz 50 0.854030 -0.389001 1 U fxzz + 46 -0.057411 0.921000 1 U fxxy 52 -0.763988 -0.510485 1 U fyyz + 48 -0.902985 -0.113177 1 U fxyy 127 0.471731 -0.757215 1 U fyzz + 122 0.391992 0.388763 1 U fxyy 120 -0.350009 0.385219 1 U fxxy + 47 0.444244 0.133396 1 U fxxz 124 0.437472 0.094643 1 U fxzz Vector 21 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 5.2D-12, -1.9D-12, -2.3D-12, r^2= 1.6D-01 + MO Center= -4.8D-13, -4.5D-13, -4.2D-13, r^2= 2.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 -0.950908 1.161143 1 U fxyz 47 0.707987 0.605189 1 U fxxz - 53 0.738290 0.440191 1 U fyzz 46 -0.341318 -0.781517 1 U fxxy - 120 0.043986 -0.742385 1 U fxxy 50 -0.050713 -0.738290 1 U fxzz - 52 -0.222454 -0.674557 1 U fyyz 121 0.256852 0.589410 1 U fxxz - 126 0.234052 -0.589410 1 U fyyz 48 0.575379 -0.192438 1 U fxyy + 123 -1.350330 -0.776934 1 U fxyz 49 -1.276352 0.030577 1 U fxyz + 127 -0.592825 -0.537800 1 U fyzz 124 -0.637896 -0.444290 1 U fxzz + 122 -0.513386 0.458492 1 U fxyy 47 -0.622607 0.193886 1 U fxxz + 126 -0.453568 0.457424 1 U fyyz 46 -0.587996 0.060460 1 U fxxy + 120 0.179684 -0.528675 1 U fxxy 52 -0.553088 -0.045351 1 U fyyz Vector 22 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 8.2D-13, -9.6D-13, -2.7D-13, r^2= 2.7D-02 + MO Center= -3.9D-13, -4.2D-13, -4.4D-13, r^2= 1.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 1.105028 1.015489 1 U fxyz 121 -0.615635 0.698985 1 U fxxz - 127 -0.668915 0.539740 1 U fyzz 120 0.227822 -0.821999 1 U fxxy - 46 0.148196 0.728747 1 U fxxy 124 -0.053892 -0.738012 1 U fxzz - 126 0.125048 -0.698985 1 U fyyz 47 0.171243 -0.619684 1 U fxxz - 52 0.314605 0.550587 1 U fyyz 122 -0.596864 -0.109494 1 U fxyy + 49 -1.241631 0.923022 1 U fxyz 123 1.220900 -0.124637 1 U fxyz + 53 -0.523603 0.659337 1 U fyzz 50 -0.609565 0.523603 1 U fxzz + 121 0.671884 0.086848 1 U fxxz 48 -0.525895 -0.409815 1 U fxyy + 52 -0.464977 -0.404573 1 U fyyz 126 0.597019 -0.086848 1 U fyyz + 120 0.573081 -0.040229 1 U fxxy 46 0.200635 0.463576 1 U fxxy Vector 23 Occ=0.000000D+00 E=-2.105833D+00 - MO Center= -1.9D-11, 4.0D-12, 2.4D-13, r^2= 4.2D-01 + MO Center= 7.5D-13, 6.5D-13, 9.2D-13, r^2= 3.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 -0.417124 -0.109891 1 U dyz 28 0.101535 0.357459 1 U dxy - 103 0.299070 0.163145 1 U dxz 25 -0.317799 -0.083724 1 U dyz - 22 0.077358 0.272341 1 U dxy 29 -0.066333 -0.267027 1 U dxz - 105 -0.264680 -0.058389 1 U dyz 97 0.227855 0.124297 1 U dxz - 102 -0.150097 -0.176225 1 U dxy 106 -0.014519 0.228050 1 U dzz + 31 0.119086 0.473917 1 U dyz 103 0.365600 0.100931 1 U dxz + 25 0.090729 0.361068 1 U dyz 29 -0.289616 0.116309 1 U dxz + 28 -0.218155 0.202698 1 U dxy 97 0.278544 0.076898 1 U dxz + 106 0.254511 -0.078465 1 U dzz 23 -0.220653 0.088614 1 U dxz + 22 -0.166208 0.154432 1 U dxy 104 -0.219406 0.040621 1 U dyy Vector 24 Occ=0.000000D+00 E=-2.105833D+00 - MO Center= -5.6D-12, -1.6D-12, 4.9D-13, r^2= 3.3D-01 + MO Center= 5.7D-13, 5.2D-13, 6.5D-13, r^2= 2.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 0.217611 0.372577 1 U dyz 102 -0.371501 -0.002223 1 U dxy - 29 0.237128 0.244408 1 U dxz 99 0.165794 0.283859 1 U dyz - 96 -0.283039 -0.001694 1 U dxy 103 0.275108 -0.007534 1 U dxz - 31 -0.127093 -0.239351 1 U dyz 23 0.180663 0.186210 1 U dxz - 28 -0.210078 -0.097469 1 U dxy 32 0.215895 -0.075048 1 U dzz + 105 0.437839 -0.201433 1 U dyz 29 -0.298047 -0.216745 1 U dxz + 99 0.333581 -0.153468 1 U dyz 103 -0.076680 -0.334543 1 U dxz + 23 -0.227077 -0.165134 1 U dxz 32 -0.092704 -0.257460 1 U dzz + 102 -0.020064 -0.271393 1 U dxy 97 -0.058421 -0.254882 1 U dxz + 31 -0.236809 0.026654 1 U dyz 30 0.108728 0.180378 1 U dyy Vector 25 Occ=0.000000D+00 E=-2.105833D+00 - MO Center= -1.9D-11, 9.4D-12, 3.2D-12, r^2= 3.4D-01 + MO Center= 6.4D-13, 5.0D-13, 2.7D-14, r^2= 3.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 103 0.283287 -0.276023 1 U dxz 28 -0.027683 0.352077 1 U dxy - 102 0.127462 -0.309905 1 U dxy 105 0.303706 -0.068790 1 U dyz - 97 0.215831 -0.210297 1 U dxz 29 -0.249826 0.134257 1 U dxz - 22 -0.021091 0.268241 1 U dxy 31 0.261719 -0.060079 1 U dyz - 96 0.097111 -0.236111 1 U dxy 99 0.231388 -0.052410 1 U dyz + 28 -0.179202 0.466306 1 U dxy 103 0.283127 0.278996 1 U dxz + 22 -0.136531 0.355270 1 U dxy 31 -0.075979 -0.321504 1 U dyz + 97 0.215709 0.212562 1 U dxz 27 -0.249811 -0.152733 1 U dxx + 102 -0.122295 -0.244350 1 U dxy 25 -0.057887 -0.244948 1 U dyz + 21 -0.190326 -0.116364 1 U dxx 30 0.216495 0.026470 1 U dyy Vector 26 Occ=0.000000D+00 E=-2.105833D+00 - MO Center= -2.2D-11, 3.5D-12, 6.2D-12, r^2= 4.8D-01 + MO Center= 4.5D-13, -1.9D-14, 3.2D-13, r^2= 3.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 0.375081 0.125906 1 U dxz 102 0.177664 0.305270 1 U dxy - 28 0.249146 0.223890 1 U dxy 31 0.303569 -0.069810 1 U dyz - 23 0.285767 0.095925 1 U dxz 103 0.283275 0.012607 1 U dxz - 96 0.135359 0.232580 1 U dxy 105 -0.261753 0.059385 1 U dyz - 22 0.189820 0.170578 1 U dxy 25 0.231284 -0.053187 1 U dyz + 102 0.318222 -0.380374 1 U dxy 29 -0.400223 -0.164779 1 U dxz + 96 0.242447 -0.289800 1 U dxy 105 -0.326577 0.076953 1 U dyz + 23 -0.304922 -0.125542 1 U dxz 101 -0.260199 -0.161000 1 U dxx + 99 -0.248813 0.058629 1 U dyz 28 0.252732 -0.017441 1 U dxy + 95 -0.198241 -0.122663 1 U dxx 104 0.120175 0.157222 1 U dyy Vector 27 Occ=0.000000D+00 E=-1.988793D+00 - MO Center= -1.9D-11, 4.8D-12, 5.1D-12, r^2= 5.6D-01 + MO Center= 7.0D-13, 5.9D-13, 7.6D-13, r^2= 3.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 -0.356444 -0.453541 1 U dyz 29 -0.269078 0.351936 1 U dxz - 28 0.361586 -0.200647 1 U dxy 25 -0.204201 -0.259827 1 U dyz - 27 -0.199696 -0.226925 1 U dxx 102 0.208253 0.172971 1 U dxy - 23 -0.154151 0.201619 1 U dxz 22 0.207147 -0.114948 1 U dxy - 103 -0.198746 -0.092264 1 U dxz 32 0.188402 0.072390 1 U dzz + 29 -0.452240 0.222546 1 U dxz 31 -0.311157 0.202458 1 U dyz + 102 0.121189 0.320066 1 U dxy 106 -0.327349 -0.044306 1 U dzz + 105 -0.102737 0.312970 1 U dyz 28 -0.125820 0.267862 1 U dxy + 23 -0.259082 0.127493 1 U dxz 104 0.261262 0.094984 1 U dyy + 103 -0.169619 0.173901 1 U dxz 25 -0.178257 0.115985 1 U dyz Vector 28 Occ=0.000000D+00 E=-1.988793D+00 - MO Center= -4.3D-12, 2.2D-12, 2.1D-12, r^2= 1.6D-01 + MO Center= 5.2D-13, 6.1D-13, 6.2D-13, r^2= 3.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 0.217559 -0.534520 1 U dyz 103 0.355873 0.264182 1 U dxz - 102 -0.402716 -0.093051 1 U dxy 99 0.124636 -0.306219 1 U dyz - 101 0.129285 -0.273027 1 U dxx 28 0.152534 -0.223759 1 U dxy - 97 0.203874 0.151346 1 U dxz 96 -0.230710 -0.053308 1 U dxy - 29 -0.165518 0.143338 1 U dxz 106 -0.161072 0.121440 1 U dzz + 103 -0.298809 -0.486604 1 U dxz 31 -0.049146 0.409812 1 U dyz + 105 -0.237977 -0.241399 1 U dyz 97 -0.171183 -0.278768 1 U dxz + 102 0.016766 -0.313422 1 U dxy 28 -0.239019 0.193791 1 U dxy + 32 0.270104 0.124314 1 U dzz 25 -0.028155 0.234775 1 U dyz + 30 -0.217595 -0.000521 1 U dyy 29 0.116244 0.183939 1 U dxz Vector 29 Occ=0.000000D+00 E=-1.988793D+00 - MO Center= -7.0D-12, 5.1D-12, 7.3D-12, r^2= 6.6D-01 + MO Center= 2.2D-13, 2.9D-13, 6.5D-13, r^2= 3.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 103 -0.434721 0.047801 1 U dxz 32 0.386787 -0.069790 1 U dzz - 28 -0.065068 0.370467 1 U dxy 30 -0.354660 0.013355 1 U dyy - 105 -0.091779 -0.338853 1 U dyz 97 -0.249045 0.027384 1 U dxz - 26 0.221585 -0.039982 1 U dzz 102 0.217199 0.056653 1 U dxy - 31 0.091194 0.199830 1 U dyz 22 -0.037277 0.212235 1 U dxy + 31 0.490850 0.332487 1 U dyz 29 -0.248307 -0.449831 1 U dxz + 102 -0.382811 0.119703 1 U dxy 25 0.281201 0.190477 1 U dyz + 23 -0.142251 -0.257702 1 U dxz 106 -0.290397 0.020509 1 U dzz + 104 0.226095 -0.054020 1 U dyy 96 -0.219307 0.068576 1 U dxy + 28 0.101597 -0.200659 1 U dxy 105 0.168940 -0.119014 1 U dyz Vector 30 Occ=0.000000D+00 E=-1.988793D+00 - MO Center= -9.0D-12, 4.6D-13, -1.4D-12, r^2= 3.6D-01 + MO Center= 5.0D-15, 5.3D-14, 3.6D-14, r^2= 2.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 -0.434628 0.047176 1 U dxz 106 -0.392746 0.015459 1 U dzz - 102 0.143396 0.347544 1 U dxy 104 0.349204 -0.063569 1 U dyy - 31 -0.016258 0.350863 1 U dyz 23 -0.248992 0.027026 1 U dxz - 100 -0.224998 0.008856 1 U dzz 28 0.199965 -0.102181 1 U dxy - 105 -0.045737 0.214891 1 U dyz 96 0.082149 0.199103 1 U dxy + 105 -0.388417 -0.519862 1 U dyz 103 0.396284 0.283069 1 U dxz + 99 -0.222518 -0.297821 1 U dyz 28 0.000951 -0.371351 1 U dxy + 32 0.061789 -0.335743 1 U dzz 97 0.227025 0.162166 1 U dxz + 22 0.000545 -0.212742 1 U dxy 30 -0.074256 0.194684 1 U dyy + 26 0.035398 -0.192342 1 U dzz 31 -0.043933 0.173494 1 U dyz Vector 31 Occ=0.000000D+00 E=-1.988793D+00 - MO Center= -2.7D-11, 9.5D-12, 9.6D-12, r^2= 7.0D-01 + MO Center= 1.1D-12, 9.3D-13, 9.6D-14, r^2= 7.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 0.093321 0.459463 1 U dxz 31 -0.437645 0.083237 1 U dyz - 28 0.089949 0.420513 1 U dxy 27 0.362228 -0.022860 1 U dxx - 102 0.359343 -0.008737 1 U dxy 103 0.303944 0.044230 1 U dxz - 23 0.053462 0.263219 1 U dxz 25 -0.250720 0.047685 1 U dyz - 22 0.051531 0.240905 1 U dxy 21 0.207515 -0.013096 1 U dxx + 28 0.239785 -0.539104 1 U dxy 27 -0.372419 -0.198163 1 U dxx + 30 0.355366 0.152255 1 U dyy 22 0.137369 -0.308845 1 U dxy + 103 -0.205734 -0.156541 1 U dxz 21 -0.213353 -0.113524 1 U dxx + 24 0.203584 0.087225 1 U dyy 31 -0.179849 0.122087 1 U dyz + 102 0.200468 0.041668 1 U dxy 105 -0.064725 0.171628 1 U dyz Vector 32 Occ=0.000000D+00 E=-1.988793D+00 - MO Center= -9.3D-12, 2.2D-12, 2.2D-12, r^2= 2.4D-01 + MO Center= 3.4D-13, 2.5D-14, 2.5D-13, r^2= 1.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 103 -0.293602 0.365127 1 U dxz 105 0.350458 0.274649 1 U dyz - 102 -0.273121 0.332464 1 U dxy 101 -0.311477 -0.186678 1 U dxx - 28 0.315016 0.172600 1 U dxy 29 0.290491 0.100235 1 U dxz - 97 -0.168200 0.209176 1 U dxz 99 0.200772 0.157342 1 U dyz - 96 -0.156467 0.190464 1 U dxy 95 -0.178441 -0.106945 1 U dxx + 102 0.224064 -0.505855 1 U dxy 101 0.428125 0.183241 1 U dxx + 29 -0.350396 -0.142417 1 U dxz 104 -0.289987 -0.150004 1 U dyy + 96 0.128363 -0.289797 1 U dxy 95 0.245267 0.104976 1 U dxx + 23 -0.200737 -0.081589 1 U dxz 98 -0.166129 -0.085935 1 U dyy + 28 0.156256 0.083019 1 U dxy 105 0.021940 0.169778 1 U dyz Vector 33 Occ=0.000000D+00 E=-1.827829D+00 - MO Center= 1.0D-11, -6.5D-14, 3.5D-11, r^2= 2.5D-04 + MO Center= 9.2D-11, -4.8D-11, 2.2D-11, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 76 1.007516 -0.000626 1 U s 75 0.835398 -0.000519 1 U s - 77 0.598810 -0.000372 1 U s 106 -0.522493 0.000325 1 U dzz - 104 -0.522493 0.000325 1 U dyy 101 -0.522493 0.000325 1 U dxx - 78 0.312938 -0.000194 1 U s 107 -0.193449 0.000120 1 U dxx - 110 -0.193449 0.000120 1 U dyy 112 -0.193449 0.000120 1 U dzz + 2 0.713506 -0.711418 1 U s 1 0.591615 -0.589883 1 U s + 3 0.424065 -0.422824 1 U s 32 -0.370021 0.368938 1 U dzz + 30 -0.370021 0.368938 1 U dyy 27 -0.370021 0.368938 1 U dxx + 4 0.221619 -0.220971 1 U s 33 -0.136998 0.136597 1 U dxx + 36 -0.136998 0.136597 1 U dyy 38 -0.136998 0.136597 1 U dzz Vector 34 Occ=0.000000D+00 E=-1.827829D+00 - MO Center= -1.3D-09, -6.0D-10, 2.6D-10, r^2= 2.1D+00 + MO Center= 2.3D-14, -1.9D-17, -2.3D-14, r^2= 5.9D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 2 -0.966344 -0.285073 1 U s 1 -0.801260 -0.236373 1 U s - 3 -0.574340 -0.169431 1 U s 32 0.501142 0.147838 1 U dzz - 30 0.501142 0.147838 1 U dyy 27 0.501142 0.147838 1 U dxx - 4 -0.300150 -0.088545 1 U s 33 0.185544 0.054736 1 U dxx - 36 0.185544 0.054736 1 U dyy 38 0.185544 0.054736 1 U dzz + 76 1.007575 0.000683 1 U s 75 0.835446 0.000566 1 U s + 77 0.598842 0.000406 1 U s 106 -0.522523 -0.000354 1 U dzz + 104 -0.522523 -0.000354 1 U dyy 101 -0.522523 -0.000354 1 U dxx + 78 0.312958 0.000212 1 U s 107 -0.193461 -0.000131 1 U dxx + 110 -0.193461 -0.000131 1 U dyy 112 -0.193461 -0.000131 1 U dzz Vector 35 Occ=0.000000D+00 E=-1.609205D+00 - MO Center= 9.7D-11, -1.7D-12, -9.9D-10, r^2= 7.7D-01 + MO Center= 1.5D-13, -9.9D-15, -2.0D-12, r^2= 1.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 1.250595 -0.443112 1 U pz 90 0.443112 1.250595 1 U py - 89 1.250595 -0.443112 1 U px 11 -0.639772 0.226685 1 U pz - 84 -0.226685 -0.639772 1 U py 83 -0.639772 0.226685 1 U px - 14 0.508736 -0.180256 1 U pz 87 0.180256 0.508736 1 U py - 86 0.508736 -0.180256 1 U px 72 -0.446290 0.158130 1 U fyyz + 90 1.317761 0.170478 1 U py 89 0.170478 -1.317761 1 U px + 17 0.170478 -1.317761 1 U pz 84 -0.674132 -0.087212 1 U py + 83 -0.087212 0.674132 1 U px 11 -0.087212 0.674132 1 U pz + 87 0.536058 0.069350 1 U py 86 0.069350 -0.536058 1 U px + 14 0.069350 -0.536058 1 U pz 145 -0.470259 -0.060837 1 U fyyy Vector 36 Occ=0.000000D+00 E=-1.609205D+00 - MO Center= 3.1D-09, -1.4D-11, 1.5D-10, r^2= 8.6D-01 + MO Center= -1.3D-10, -6.5D-13, -8.2D-13, r^2= 8.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 -1.326777 0.000000 1 U pz 16 0.000000 -1.326777 1 U py - 15 1.326777 0.000000 1 U px 85 0.678745 0.000000 1 U pz - 10 0.000000 0.678745 1 U py 9 -0.678745 0.000000 1 U px - 88 -0.539726 0.000000 1 U pz 13 0.000000 -0.539726 1 U py - 12 0.539726 0.000000 1 U px 146 0.473476 0.000000 1 U fyyz + 16 0.000000 1.328743 1 U py 15 -1.328743 0.000000 1 U px + 91 1.328743 0.000000 1 U pz 10 0.000000 -0.679750 1 U py + 9 0.679750 0.000000 1 U px 85 -0.679750 0.000000 1 U pz + 13 0.000000 0.540525 1 U py 12 -0.540525 0.000000 1 U px + 88 0.540525 0.000000 1 U pz 71 0.000000 -0.474178 1 U fyyy Vector 37 Occ=0.000000D+00 E=-1.415306D+00 - MO Center= -1.4D-09, -1.1D-10, -1.0D-10, r^2= 1.3D+00 + MO Center= 8.5D-13, 1.7D-12, 1.9D-12, r^2= 5.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 0.621282 -0.067168 1 U px 9 -0.507441 0.054860 1 U px - 90 0.486437 -0.136318 1 U py 84 -0.397305 0.111339 1 U py - 91 0.410993 0.000000 1 U pz 17 0.064259 0.359140 1 U pz - 85 -0.335685 0.000000 1 U pz 11 -0.052485 -0.293333 1 U pz - 16 0.067168 0.210289 1 U py 55 0.188100 -0.020336 1 U fxxx + 17 -0.196747 -0.562666 1 U pz 11 0.160695 0.459563 1 U pz + 89 0.385298 0.199480 1 U px 16 -0.148912 0.384912 1 U py + 90 -0.363186 -0.188551 1 U py 15 0.334379 0.148912 1 U px + 83 -0.314696 -0.162927 1 U px 10 0.121626 -0.314381 1 U py + 84 0.296636 0.154001 1 U py 9 -0.273107 -0.121626 1 U px Vector 38 Occ=0.000000D+00 E=-1.415306D+00 - MO Center= -7.4D-11, 2.7D-11, -3.4D-11, r^2= 8.5D-02 + MO Center= 9.5D-13, 2.3D-12, 1.5D-12, r^2= 6.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 -0.043024 -0.623415 1 U px 83 0.035141 0.509184 1 U px - 16 -0.048771 0.502853 1 U py 10 0.039834 -0.410713 1 U py - 17 0.072410 0.404434 1 U pz 91 -0.364761 0.000000 1 U pz - 11 -0.059142 -0.330328 1 U pz 85 0.297924 0.000000 1 U pz - 90 -0.218981 -0.029386 1 U py 129 -0.013026 -0.188746 1 U fxxx + 91 0.583639 0.000000 1 U pz 85 -0.476694 0.000000 1 U pz + 15 0.306900 0.303286 1 U px 90 -0.322806 0.273366 1 U py + 16 -0.303286 -0.276739 1 U py 89 -0.257098 -0.273441 1 U px + 9 -0.250664 -0.247712 1 U px 84 0.263655 -0.223274 1 U py + 10 0.247712 0.226030 1 U py 83 0.209987 0.223336 1 U px Vector 39 Occ=0.000000D+00 E=-1.415306D+00 - MO Center= -1.0D-09, 1.1D-10, 1.7D-10, r^2= 8.2D-01 + MO Center= 6.1D-11, 3.4D-11, 9.4D-11, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 0.595754 -0.034958 1 U py 15 -0.499779 -0.047416 1 U px - 17 0.075032 0.481824 1 U pz 84 -0.486591 0.028553 1 U py - 9 0.408202 0.038728 1 U px 11 -0.061284 -0.393537 1 U pz - 91 -0.372735 0.000000 1 U pz 85 0.304437 0.000000 1 U pz - 130 0.180372 -0.010584 1 U fxxy 135 0.180372 -0.010584 1 U fyyy + 17 0.542645 0.151943 1 U pz 11 -0.443211 -0.124101 1 U pz + 89 -0.234506 -0.394686 1 U px 16 0.176847 0.394686 1 U py + 90 -0.242743 -0.308139 1 U py 15 0.337817 -0.176847 1 U px + 83 0.191535 0.322364 1 U px 10 -0.144441 -0.322364 1 U py + 84 0.198263 0.251676 1 U py 9 -0.275916 0.144441 1 U px Vector 40 Occ=0.000000D+00 E=-1.415306D+00 - MO Center= -4.7D-11, -2.3D-11, 2.5D-11, r^2= 5.7D-02 + MO Center= 4.0D-11, 3.7D-11, 8.1D-12, r^2= 6.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.056862 0.594122 1 U py 89 0.123576 0.486645 1 U px - 91 -0.487522 0.000000 1 U pz 10 -0.046443 -0.485258 1 U py - 83 -0.100933 -0.397475 1 U px 85 0.398191 0.000000 1 U pz - 17 -0.057370 -0.368210 1 U pz 11 0.046858 0.300741 1 U pz - 56 0.017216 0.179877 1 U fxxy 61 0.017216 0.179877 1 U fyyy + 91 -0.576334 0.000000 1 U pz 85 0.470727 0.000000 1 U pz + 15 -0.340569 0.311523 1 U px 90 -0.271101 0.323768 1 U py + 16 -0.311523 0.235765 1 U py 9 0.278163 -0.254440 1 U px + 89 -0.271000 -0.255453 1 U px 84 0.221425 -0.264441 1 U py + 10 0.254440 -0.192564 1 U py 83 0.221342 0.208644 1 U px Vector 41 Occ=0.000000D+00 E=-1.130444D+00 - MO Center= -4.6D-10, -1.5D-11, -4.6D-11, r^2= 9.2D-01 + MO Center= 5.9D-12, 1.1D-11, 4.6D-12, r^2= 3.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 1.161383 0.598484 1 U fxyz 137 -0.809021 -0.241666 1 U fyzz - 131 -0.765605 -0.277806 1 U fxxz 133 0.523102 -0.517254 1 U fxyz - 62 0.149352 -0.688654 1 U fyyz 130 0.524517 0.385263 1 U fxxy - 60 -0.549319 -0.215743 1 U fxzz 136 0.466407 0.277806 1 U fyyz - 49 -0.475126 -0.244842 1 U fxyz 56 -0.029553 -0.498471 1 U fxxy + 133 0.982908 -0.474285 1 U fxyz 136 0.962126 0.443130 1 U fyyz + 63 0.373834 -0.906072 1 U fyzz 130 0.000794 -0.661937 1 U fxxy + 132 0.618127 0.058251 1 U fxyy 59 -0.095911 -0.535080 1 U fxyz + 58 -0.480275 0.165944 1 U fxyy 60 0.312112 -0.373834 1 U fxzz + 123 -0.402111 0.194032 1 U fxyz 131 -0.048488 -0.443130 1 U fxxz Vector 42 Occ=0.000000D+00 E=-1.130444D+00 - MO Center= -1.7D-10, 1.9D-11, -4.0D-12, r^2= 3.1D-01 + MO Center= 2.1D-11, 2.4D-11, 3.0D-11, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 0.346531 1.265574 1 U fxyz 63 0.071206 0.843321 1 U fyzz - 57 0.112628 0.796876 1 U fxxz 59 0.604135 -0.406626 1 U fxyz - 136 -0.706343 0.004749 1 U fyyz 56 -0.270575 -0.594963 1 U fxxy - 134 -0.097239 -0.569064 1 U fxzz 62 -0.175066 -0.519405 1 U fyyz - 123 -0.141767 -0.517751 1 U fxyz 130 -0.484333 -0.134321 1 U fxxy + 62 0.914170 0.501133 1 U fyyz 59 -0.050225 0.874726 1 U fxyz + 137 0.416373 -0.661820 1 U fyzz 57 -0.654442 -0.059974 1 U fxxz + 132 0.441537 0.426122 1 U fxyy 58 0.502932 0.311848 1 U fxyy + 133 0.472027 -0.322128 1 U fxyz 130 0.279069 -0.354961 1 U fxxy + 56 -0.311848 0.318302 1 U fxxy 52 -0.373990 -0.205015 1 U fyyz Vector 43 Occ=0.000000D+00 E=-1.130444D+00 - MO Center= -1.4D-10, -1.2D-10, 4.3D-11, r^2= 5.8D-01 + MO Center= 1.9D-11, 1.5D-11, 2.0D-11, r^2= 9.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 132 0.536281 0.840415 1 U fxyy 134 -0.676249 -0.667420 1 U fxzz - 62 0.440333 0.625368 1 U fyyz 59 0.573686 -0.481388 1 U fxyz - 137 0.567703 -0.486989 1 U fyzz 130 0.531634 -0.245471 1 U fxxy - 57 0.432096 0.300974 1 U fxxz 135 -0.366446 0.244153 1 U fyyy - 64 -0.290810 -0.308781 1 U fzzz 122 -0.219395 -0.343817 1 U fxyy + 134 0.705717 0.517668 1 U fxzz 59 -0.729561 -0.455106 1 U fxyz + 130 -0.390698 -0.741695 1 U fxxy 137 -0.164298 0.777959 1 U fyzz + 57 -0.693629 -0.332670 1 U fxxz 132 0.370777 -0.561190 1 U fxyy + 63 0.031198 0.462649 1 U fyzz 62 -0.419128 -0.178805 1 U fyyz + 64 0.370919 0.170492 1 U fzzz 136 -0.398165 0.084132 1 U fyyz Vector 44 Occ=0.000000D+00 E=-1.130444D+00 - MO Center= -4.6D-10, 1.1D-10, 9.7D-11, r^2= 1.2D+00 + MO Center= 3.5D-11, 1.9D-11, 2.1D-11, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 58 0.981879 -0.191196 1 U fxyy 60 -0.946379 -0.032391 1 U fxzz - 136 -0.758816 0.106920 1 U fyyz 133 -0.051885 -0.746101 1 U fxyz - 63 0.032391 0.746983 1 U fyzz 56 0.191196 0.558538 1 U fxxy - 131 -0.511205 -0.106920 1 U fxxz 61 -0.074529 -0.435174 1 U fyyy - 138 0.423341 0.000000 1 U fzzz 48 -0.401690 0.078219 1 U fxyy + 131 0.965210 0.180675 1 U fxxz 56 -0.668982 0.609725 1 U fxxy + 60 0.858539 -0.031739 1 U fxzz 58 0.322662 0.668982 1 U fxyy + 133 0.520046 0.352834 1 U fxyz 59 0.245861 0.488233 1 U fxyz + 134 0.457992 0.070882 1 U fxzz 55 -0.393734 -0.212414 1 U fxxx + 121 -0.394871 -0.073915 1 U fxxz 57 -0.385524 0.066081 1 U fxxz Vector 45 Occ=0.000000D+00 E=-1.130444D+00 - MO Center= -5.1D-10, 2.3D-10, 5.5D-11, r^2= 1.1D+00 + MO Center= 4.5D-12, -1.7D-12, 6.8D-12, r^2= 7.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 1.124800 -0.565041 1 U fxyz 131 0.821093 -0.414138 1 U fxxz - 60 0.674573 -0.233437 1 U fxzz 130 0.625895 -0.329108 1 U fxxy - 137 -0.623589 0.226124 1 U fyzz 56 0.308667 0.499630 1 U fxxy - 133 0.338907 0.445054 1 U fxyz 132 0.292710 0.476394 1 U fxyy - 49 -0.460160 0.231160 1 U fxyz 62 -0.155399 -0.473319 1 U fyyz + 133 -1.608976 0.004178 1 U fxyz 123 0.658238 -0.001709 1 U fxyz + 60 0.351343 0.539202 1 U fxzz 63 -0.539202 -0.345821 1 U fyzz + 131 0.266250 0.543518 1 U fxxz 136 0.256623 -0.543518 1 U fyyz + 132 0.234833 0.535611 1 U fxyy 130 0.400654 -0.410094 1 U fxxy + 134 0.429958 -0.339971 1 U fxzz 56 0.526256 0.090542 1 U fxxy Vector 46 Occ=0.000000D+00 E=-1.130444D+00 - MO Center= -1.8D-10, 8.9D-11, -1.8D-11, r^2= 4.2D-01 + MO Center= 4.5D-12, -1.8D-13, -1.8D-12, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 -0.282576 1.220301 1 U fxyz 57 0.210767 -0.901553 1 U fxxz - 134 -0.071013 0.716758 1 U fxzz 56 0.171266 -0.682580 1 U fxxy - 63 -0.072171 0.656227 1 U fyzz 130 0.559057 0.181315 1 U fxxy - 59 -0.518183 -0.225664 1 U fxyz 58 -0.529390 -0.171266 1 U fxyy - 123 0.115603 -0.499230 1 U fxyz 136 -0.494253 -0.039139 1 U fyyz + 59 1.453426 -0.525490 1 U fxyz 56 -0.621355 -0.344283 1 U fxxy + 134 0.115981 -0.676061 1 U fxzz 57 -0.014422 0.645187 1 U fxxz + 58 -0.153827 0.621355 1 U fxyy 49 -0.594602 0.214980 1 U fxyz + 137 -0.312344 0.499191 1 U fyzz 62 -0.446957 -0.372399 1 U fyyz + 131 -0.496168 0.193429 1 U fxxz 69 0.480812 -0.173839 1 U fxyz Vector 47 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -7.6D-10, 5.5D-11, 8.4D-11, r^2= 1.5D+00 + MO Center= 7.9D-12, 7.5D-12, 1.2D-11, r^2= 4.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 -1.483285 0.898268 1 U fxyz 49 0.651229 -0.394380 1 U fxyz - 132 0.397349 0.546303 1 U fxyy 60 0.635348 -0.185286 1 U fxzz - 69 -0.561514 0.340050 1 U fxyz 56 -0.127951 -0.618790 1 U fxxy - 131 -0.470342 0.236538 1 U fxxz 137 -0.251214 0.438452 1 U fyzz - 134 -0.154996 -0.472389 1 U fxzz 62 -0.010683 -0.490429 1 U fyyz + 133 -1.226280 0.161505 1 U fxyz 63 0.458422 -0.807938 1 U fyzz + 136 -0.727185 0.154718 1 U fyyz 132 -0.599394 0.243323 1 U fxyy + 59 0.071497 -0.577696 1 U fxyz 123 0.538392 -0.070908 1 U fxyz + 58 0.312354 0.399439 1 U fxyy 57 -0.483800 0.009427 1 U fxxz + 143 -0.464221 0.061139 1 U fxyz 60 0.079489 -0.458422 1 U fxzz Vector 48 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -1.7D-10, 6.0D-11, 6.9D-11, r^2= 4.5D-01 + MO Center= 2.4D-11, 2.9D-11, 2.4D-11, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 1.723895 -0.222818 1 U fxyz 123 -0.756868 0.097827 1 U fxyz - 58 -0.031264 -0.679161 1 U fxyy 143 0.652600 -0.084350 1 U fxyz - 134 -0.603742 0.249949 1 U fxzz 130 -0.287605 -0.565799 1 U fxxy - 57 -0.506158 0.106396 1 U fxxz 63 -0.466948 -0.185945 1 U fyzz - 60 0.174657 0.466948 1 U fxzz 136 -0.297354 -0.394999 1 U fyyz + 59 -1.015636 0.593000 1 U fxyz 137 -0.585355 -0.317083 1 U fyzz + 133 -0.408737 -0.500770 1 U fxyz 62 -0.613583 0.077537 1 U fyyz + 132 -0.246809 0.506285 1 U fxyy 130 0.001533 -0.543308 1 U fxxy + 58 -0.532258 -0.074111 1 U fxyy 134 -0.501864 -0.168934 1 U fxzz + 49 0.445910 -0.260354 1 U fxyz 63 -0.183153 0.459003 1 U fyzz Vector 49 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -1.2D-10, -3.5D-11, -4.5D-11, r^2= 4.3D-01 + MO Center= 1.0D-11, 1.2D-11, 1.5D-11, r^2= 6.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 137 -1.054937 -0.150012 1 U fyzz 62 -0.262377 1.009164 1 U fyyz - 56 -0.326387 0.452516 1 U fxxy 131 -0.550086 0.081445 1 U fxxz - 136 0.513370 -0.081445 1 U fyyz 60 0.489253 -0.138394 1 U fxzz - 58 -0.391683 -0.269439 1 U fxyy 63 0.138394 0.452537 1 U fyzz - 127 0.463165 0.065862 1 U fyzz 52 0.115195 -0.443068 1 U fyyz + 137 -0.477525 0.930684 1 U fyzz 62 0.623430 0.474456 1 U fyyz + 130 0.653685 -0.391087 1 U fxxy 132 -0.083834 -0.650616 1 U fxyy + 131 0.530774 -0.356690 1 U fxxz 59 -0.006138 0.614507 1 U fxyz + 60 -0.452350 0.336764 1 U fxzz 134 -0.458650 -0.110244 1 U fxzz + 127 0.209655 -0.408612 1 U fyzz 56 0.030382 -0.403346 1 U fxxy Vector 50 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -2.6D-11, 2.0D-11, -6.3D-12, r^2= 7.8D-02 + MO Center= 2.3D-11, 2.5D-11, 2.6D-11, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 63 -0.088075 -1.062112 1 U fyzz 136 -1.015896 0.205966 1 U fyyz - 130 -0.471110 0.303248 1 U fxxy 57 0.107984 -0.547748 1 U fxxz - 62 -0.112547 0.507906 1 U fyyz 134 0.154737 -0.487609 1 U fxzz - 132 0.256495 0.410970 1 U fxyy 137 -0.447767 -0.159299 1 U fyzz - 53 0.038669 0.466315 1 U fyzz 126 0.446024 -0.090428 1 U fyyz + 57 0.869496 0.240824 1 U fxxz 63 -0.506747 -0.485314 1 U fyzz + 56 0.667143 -0.149893 1 U fxxy 134 0.586494 0.325481 1 U fxzz + 136 -0.597237 0.242866 1 U fyyz 59 0.169314 0.566004 1 U fxyz + 130 -0.146779 -0.559072 1 U fxxy 133 0.527764 -0.223844 1 U fxyz + 60 -0.171920 0.506747 1 U fxzz 62 -0.519470 -0.107444 1 U fyyz Vector 51 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -3.1D-10, 8.9D-11, 1.1D-10, r^2= 7.9D-01 + MO Center= 2.2D-11, 7.4D-12, 1.6D-11, r^2= 9.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 132 -0.393079 -0.769101 1 U fxyy 60 0.825869 0.184397 1 U fxzz - 130 0.674690 -0.355253 1 U fxxy 131 -0.705181 -0.175688 1 U fxxz - 134 0.402119 0.307959 1 U fxzz 58 -0.465125 0.031491 1 U fxyy - 136 -0.425651 0.175688 1 U fyyz 137 0.449634 0.026290 1 U fyzz - 57 0.364293 0.213547 1 U fxxz 135 -0.374774 0.109654 1 U fyyy + 59 0.542404 -0.777707 1 U fxyz 60 -0.806070 -0.047232 1 U fxzz + 131 0.676954 0.381415 1 U fxxz 133 0.668365 0.258232 1 U fxyz + 136 0.536957 -0.381415 1 U fyyz 132 -0.544089 0.266433 1 U fxyy + 130 -0.537635 -0.155235 1 U fxxy 56 0.424508 -0.361494 1 U fxxy + 58 0.490610 0.090326 1 U fxyy 49 -0.238140 0.341448 1 U fxyz Vector 52 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -4.9D-10, 2.1D-10, 1.2D-10, r^2= 1.5D+00 + MO Center= 1.6D-11, 1.2D-11, 1.4D-11, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 58 -0.127627 0.855053 1 U fxyy 134 -0.721394 0.438054 1 U fxzz - 56 0.758959 0.118547 1 U fxxy 57 -0.613298 0.388921 1 U fxxz - 60 0.281842 -0.421433 1 U fxzz 132 0.446435 -0.119847 1 U fxyy - 63 0.421433 -0.166840 1 U fyzz 62 -0.451080 -0.032593 1 U fyyz - 131 -0.272762 0.325339 1 U fxxz 61 -0.393464 0.016097 1 U fyyy + 133 -0.894149 0.032855 1 U fxyz 58 -0.599267 0.547228 1 U fxyy + 134 0.463814 -0.651319 1 U fxzz 56 0.100154 0.615695 1 U fxxy + 62 0.520591 -0.296083 1 U fyyz 57 0.222642 -0.542694 1 U fxxz + 131 0.472232 -0.312372 1 U fxxz 59 -0.217251 -0.482344 1 U fxyz + 60 -0.488660 -0.134702 1 U fxzz 132 -0.197353 0.394172 1 U fxyy Vector 53 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -5.0D-10, 1.3D-10, 1.6D-10, r^2= 1.2D+00 + MO Center= -7.2D-13, 1.7D-12, -2.1D-13, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 -1.133209 1.001731 1 U fxyz 130 0.545512 -0.614461 1 U fxxy - 131 0.733839 -0.341037 1 U fxxz 49 0.497530 -0.439805 1 U fxyz - 58 -0.505959 0.372395 1 U fxyy 69 -0.428989 0.379217 1 U fxyz - 133 -0.146065 -0.525068 1 U fxyz 60 -0.471305 0.268004 1 U fxzz - 137 -0.501797 0.179454 1 U fyzz 136 -0.370123 0.341037 1 U fyyz + 133 -1.392519 -0.070940 1 U fxyz 56 -0.613788 -0.527225 1 U fxxy + 60 -0.570591 -0.400892 1 U fxzz 131 0.606061 -0.295367 1 U fxxz + 62 -0.561505 -0.301749 1 U fyyz 59 0.313233 0.552301 1 U fxyz + 123 0.611378 0.031146 1 U fxyz 137 0.458365 -0.285355 1 U fyzz + 132 0.483874 -0.230732 1 U fxyy 143 -0.527152 -0.026855 1 U fxyz Vector 54 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -3.9D-10, 1.8D-10, 5.1D-11, r^2= 8.9D-01 + MO Center= 3.8D-12, -2.7D-12, 8.0D-13, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 -1.285669 0.782911 1 U fxyz 56 -0.745629 0.339438 1 U fxxy - 57 -0.548944 0.603951 1 U fxxz 123 0.564467 -0.343733 1 U fxyz - 132 -0.503027 0.372967 1 U fxyy 143 -0.486705 0.296380 1 U fxyz - 134 -0.401597 0.375005 1 U fxzz 59 -0.457893 -0.294694 1 U fxyz - 63 0.318419 -0.425013 1 U fyzz 62 0.435762 -0.256024 1 U fyyz + 59 1.236728 0.575613 1 U fxyz 134 -0.728689 0.077859 1 U fxzz + 130 -0.692676 0.218424 1 U fxxy 57 -0.440882 -0.540505 1 U fxxz + 136 -0.639337 -0.005791 1 U fyyz 58 -0.471504 -0.400215 1 U fxyy + 49 -0.542979 -0.252720 1 U fxyz 133 0.440359 -0.370148 1 U fxyz + 69 0.468176 0.217904 1 U fxyz 132 0.506231 0.074312 1 U fxyy - Vector 55 Occ=0.000000D+00 E=-1.076535D+00 - MO Center= -1.7D-10, 6.8D-11, 8.6D-12, r^2= 1.8D+00 + Vector 55 Occ=0.000000D+00 E=-1.076534D+00 + MO Center= 2.8D-11, 2.3D-11, 2.1D-11, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 0.916318 0.142817 1 U dyz 34 -0.025579 -0.834492 1 U dxy - 35 -0.132570 0.703640 1 U dxz 112 0.091796 -0.539986 1 U dzz - 109 -0.468461 -0.095881 1 U dxz 33 0.434318 0.023434 1 U dxx - 36 -0.400174 0.049013 1 U dyy 111 0.121460 0.366030 1 U dyz - 110 -0.051022 0.376332 1 U dyy 31 -0.348797 -0.054364 1 U dyz + 109 0.839328 -0.112754 1 U dxz 34 -0.567339 0.583444 1 U dxy + 111 0.680093 0.255884 1 U dyz 37 0.284770 0.493718 1 U dyz + 33 -0.474257 -0.151528 1 U dxx 38 0.365071 -0.264282 1 U dzz + 36 0.109187 0.415811 1 U dyy 108 0.353268 0.180584 1 U dxy + 103 -0.319491 0.042920 1 U dxz 35 -0.313134 -0.068498 1 U dxz - Vector 56 Occ=0.000000D+00 E=-1.076535D+00 - MO Center= 4.5D-11, -2.8D-11, 1.9D-10, r^2= 1.1D+00 + Vector 56 Occ=0.000000D+00 E=-1.076534D+00 + MO Center= 3.0D-11, 2.4D-11, 3.9D-11, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.380350 0.845976 1 U dyz 108 -0.685200 -0.476649 1 U dxy - 109 0.662123 0.272864 1 U dxz 38 0.502700 0.217738 1 U dzz - 35 -0.175135 0.444781 1 U dxz 107 -0.217262 0.376660 1 U dxx - 110 0.259388 -0.308540 1 U dyy 37 -0.240419 -0.301514 1 U dyz - 36 -0.343277 -0.162612 1 U dyy 105 0.144781 -0.322022 1 U dyz + 35 0.842699 -0.018253 1 U dxz 108 0.649693 0.484051 1 U dxy + 37 0.631441 -0.358648 1 U dyz 111 -0.205819 0.537870 1 U dyz + 107 0.442250 -0.222649 1 U dxx 112 -0.400449 -0.204396 1 U dzz + 110 -0.041801 0.427045 1 U dyy 34 0.324867 -0.235640 1 U dxy + 109 0.302230 -0.119048 1 U dxz 29 -0.320774 0.006948 1 U dxz - Vector 57 Occ=0.000000D+00 E=-1.076535D+00 - MO Center= -3.6D-10, 2.2D-10, 8.8D-11, r^2= 1.8D+00 + Vector 57 Occ=0.000000D+00 E=-1.076534D+00 + MO Center= -7.9D-12, -7.8D-13, -7.7D-12, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 0.256271 0.910088 1 U dxy 37 0.763640 -0.103171 1 U dyz - 109 0.672346 -0.306848 1 U dxz 35 0.089666 0.605046 1 U dxz - 33 -0.527478 0.187707 1 U dxx 112 -0.064279 -0.456229 1 U dzz - 36 0.382610 -0.068565 1 U dyy 28 -0.097550 -0.346426 1 U dxy - 110 0.038892 0.307412 1 U dyy 22 -0.080866 -0.287176 1 U dxy + 109 -0.220817 0.830848 1 U dxz 34 -0.703413 0.445903 1 U dxy + 111 -0.127435 -0.666719 1 U dyz 37 0.368243 -0.461359 1 U dyz + 33 -0.075029 -0.511420 1 U dxx 38 -0.295845 0.319428 1 U dzz + 36 0.370874 0.191993 1 U dyy 108 0.357865 -0.141302 1 U dxy + 103 0.084054 -0.316263 1 U dxz 35 0.320057 0.010378 1 U dxz - Vector 58 Occ=0.000000D+00 E=-1.076535D+00 - MO Center= 1.1D-11, -3.7D-11, -4.9D-11, r^2= 1.0D+00 + Vector 58 Occ=0.000000D+00 E=-1.076534D+00 + MO Center= 1.3D-13, 1.8D-12, -1.3D-13, r^2= 4.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 -0.757940 -0.565514 1 U dxy 111 0.369893 -0.675775 1 U dyz - 35 -0.527445 0.517821 1 U dxz 109 -0.532591 -0.300459 1 U dxz - 107 -0.364320 0.425254 1 U dxx 38 -0.402789 -0.223451 1 U dzz - 110 0.201194 -0.332686 1 U dyy 102 0.288511 0.215264 1 U dxy - 36 0.272986 0.146442 1 U dyy 96 0.239166 0.178446 1 U dxy + 35 -0.125712 -0.854448 1 U dxz 108 0.653119 0.522720 1 U dxy + 37 -0.201329 0.648432 1 U dyz 111 -0.311351 -0.494254 1 U dyz + 107 0.132336 -0.502522 1 U dxx 112 0.258048 0.351926 1 U dzz + 110 -0.390384 0.150597 1 U dyy 34 0.335549 0.179142 1 U dxy + 29 0.047853 0.325246 1 U dxz 102 -0.248610 -0.198974 1 U dxy - Vector 59 Occ=0.000000D+00 E=-1.045144D+00 - MO Center= -1.6D-10, 7.2D-12, 4.2D-11, r^2= 2.5D+00 + Vector 59 Occ=0.000000D+00 E=-1.045143D+00 + MO Center= 4.6D-12, 1.0D-11, 1.0D-11, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -1.016303 -0.331148 1 U dyz 108 0.673130 0.099364 1 U dxy - 35 0.071712 0.673794 1 U dxz 109 -0.551674 -0.091205 1 U dxz - 34 0.199137 -0.519390 1 U dxy 33 -0.535532 -0.145171 1 U dxx - 31 0.484706 0.157935 1 U dyz 36 0.256919 0.207673 1 U dyy - 102 -0.321037 -0.047390 1 U dxy 29 -0.034202 -0.321353 1 U dxz + 108 0.934611 -0.228782 1 U dxy 35 0.024468 0.805658 1 U dxz + 37 -0.589650 0.481766 1 U dyz 111 0.606652 -0.205138 1 U dyz + 109 0.567265 0.032180 1 U dxz 102 -0.445744 0.109113 1 U dxy + 29 -0.011669 -0.384243 1 U dxz 33 0.383262 0.018863 1 U dxx + 36 -0.202199 -0.306100 1 U dyy 31 0.281222 -0.229769 1 U dyz - Vector 60 Occ=0.000000D+00 E=-1.045144D+00 - MO Center= -3.3D-11, -2.5D-11, -2.8D-11, r^2= 2.9D-01 + Vector 60 Occ=0.000000D+00 E=-1.045143D+00 + MO Center= 1.1D-11, 1.6D-11, 7.6D-12, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.640200 -0.856185 1 U dyz 34 -0.310406 -0.605592 1 U dxy - 109 0.661166 -0.148531 1 U dxz 35 0.263579 0.493200 1 U dxz - 108 -0.427623 0.355278 1 U dxy 107 -0.309429 -0.460411 1 U dxx - 105 0.305331 0.408341 1 U dyz 110 0.279108 0.176379 1 U dyy - 28 0.148042 0.288825 1 U dxy 103 -0.315330 0.070839 1 U dxz + 34 -0.615849 0.747074 1 U dxy 109 -0.717187 -0.368519 1 U dxz + 111 -0.693952 0.314769 1 U dyz 37 -0.449606 0.455971 1 U dyz + 35 -0.214661 0.519626 1 U dxz 28 0.293717 -0.356302 1 U dxy + 103 0.342048 0.175758 1 U dxz 107 0.147125 -0.347392 1 U dxx + 110 0.188191 0.312381 1 U dyy 105 0.330967 -0.150123 1 U dyz - Vector 61 Occ=0.000000D+00 E=-1.045144D+00 - MO Center= -8.3D-11, -1.5D-10, -1.2D-10, r^2= 1.4D+00 + Vector 61 Occ=0.000000D+00 E=-1.045143D+00 + MO Center= 1.6D-11, 9.8D-12, 4.2D-12, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 -0.767001 -0.183423 1 U dxz 112 -0.649219 -0.195771 1 U dzz - 108 -0.013931 0.658021 1 U dxy 110 0.594729 0.111025 1 U dyy - 37 -0.208120 0.531437 1 U dyz 34 0.409227 -0.188009 1 U dxy - 111 -0.175688 0.368819 1 U dyz 36 0.278414 0.292457 1 U dyy - 29 0.365806 0.087480 1 U dxz 106 0.309632 0.093369 1 U dzz + 109 -0.535546 -0.448933 1 U dxz 34 -0.132496 -0.622960 1 U dxy + 33 -0.579253 -0.158218 1 U dxx 111 0.559795 0.121494 1 U dyz + 38 0.207026 0.504364 1 U dzz 36 0.372227 -0.346146 1 U dyy + 37 0.219757 0.394738 1 U dyz 110 0.363254 -0.071163 1 U dyy + 108 -0.077431 0.331770 1 U dxy 103 0.255418 0.214110 1 U dxz - Vector 62 Occ=0.000000D+00 E=-1.045144D+00 - MO Center= 1.8D-10, -1.9D-11, 1.9D-10, r^2= 2.2D+00 + Vector 62 Occ=0.000000D+00 E=-1.045143D+00 + MO Center= 4.1D-12, -4.1D-12, 5.6D-12, r^2= 8.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 0.770215 0.170193 1 U dxz 38 -0.669505 -0.107402 1 U dzz - 34 0.275059 -0.598118 1 U dxy 36 0.583456 0.159836 1 U dyy - 111 -0.044612 0.568794 1 U dyz 108 -0.286218 -0.347914 1 U dxy - 37 0.003267 -0.408371 1 U dyz 110 -0.378143 0.141475 1 U dyy - 103 -0.367339 -0.081170 1 U dxz 32 0.319307 0.051224 1 U dzz + 35 0.603044 0.346652 1 U dxz 108 -0.643817 0.079620 1 U dxy + 107 -0.341332 -0.495234 1 U dxx 37 -0.288091 -0.486139 1 U dyz + 112 0.544591 0.029280 1 U dzz 110 -0.203259 0.465954 1 U dyy + 111 0.442860 0.086356 1 U dyz 36 -0.052615 -0.365082 1 U dyy + 34 -0.287304 0.191586 1 U dxy 29 -0.287610 -0.165329 1 U dxz - Vector 63 Occ=0.000000D+00 E=-1.045144D+00 - MO Center= -4.1D-10, 1.5D-10, 1.5D-10, r^2= 2.5D+00 + Vector 63 Occ=0.000000D+00 E=-1.045143D+00 + MO Center= -6.1D-12, -6.4D-12, -5.1D-12, r^2= 2.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 0.813020 -0.144982 1 U dyz 35 -0.073831 -0.798883 1 U dxz - 34 -0.066958 -0.732951 1 U dxy 108 -0.655873 0.044960 1 U dxy - 33 -0.654121 0.029821 1 U dxx 109 -0.575291 -0.007315 1 U dxz - 31 -0.387754 0.069146 1 U dyz 29 0.035212 0.381012 1 U dxz - 28 0.031934 0.349567 1 U dxy 38 0.331489 -0.048648 1 U dzz + 37 0.872227 0.252488 1 U dyz 34 -0.614067 0.466111 1 U dxy + 35 -0.261605 -0.706249 1 U dxz 109 0.434941 -0.354183 1 U dxz + 108 -0.507052 0.165810 1 U dxy 33 0.450526 0.129942 1 U dxx + 31 -0.415991 -0.120419 1 U dyz 38 -0.313078 0.220679 1 U dzz + 36 -0.137448 -0.350621 1 U dyy 28 0.292867 -0.222302 1 U dxy - Vector 64 Occ=0.000000D+00 E=-1.045144D+00 - MO Center= -4.8D-11, -1.3D-12, 3.0D-11, r^2= 3.1D-01 + Vector 64 Occ=0.000000D+00 E=-1.045143D+00 + MO Center= -3.8D-13, -1.9D-12, -3.6D-12, r^2= 7.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.316105 -0.762764 1 U dyz 109 0.712545 -0.368342 1 U dxz - 108 0.653646 -0.338827 1 U dxy 34 -0.315599 -0.576565 1 U dxy - 107 0.327562 0.567112 1 U dxx 35 -0.316296 -0.480578 1 U dxz - 105 0.150760 0.363785 1 U dyz 103 -0.339835 0.175674 1 U dxz - 102 -0.311744 0.161597 1 U dxy 112 -0.137717 -0.305353 1 U dzz + 111 0.154214 -0.889975 1 U dyz 108 -0.690404 0.348509 1 U dxy + 109 0.521026 0.539194 1 U dxz 35 -0.509085 0.242139 1 U dxz + 34 0.370044 -0.386257 1 U dxy 107 0.080288 -0.466271 1 U dxx + 105 -0.073549 0.424456 1 U dyz 112 -0.336226 0.188102 1 U dzz + 110 0.255938 0.278170 1 U dyy 102 0.329275 -0.166215 1 U dxy - Vector 65 Occ=0.000000D+00 E=-1.012502D+00 - MO Center= -1.0D-08, 4.4D-10, 2.9D-09, r^2= 6.0D+00 + Vector 65 Occ=0.000000D+00 E=-1.012501D+00 + MO Center= 4.0D-10, 2.7D-11, 2.2D-10, r^2= 3.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 2.719684 0.797837 1 U s 30 -0.728082 -0.213588 1 U dyy - 32 -0.728082 -0.213588 1 U dzz 27 -0.728082 -0.213588 1 U dxx - 2 0.632865 0.185655 1 U s 1 0.587962 0.172482 1 U s - 33 -0.307380 -0.090172 1 U dxx 36 -0.307380 -0.090172 1 U dyy - 38 -0.307380 -0.090172 1 U dzz 3 -0.280985 -0.082429 1 U s + 4 -2.004439 2.003876 1 U s 32 0.536608 -0.536457 1 U dzz + 30 0.536608 -0.536457 1 U dyy 27 0.536608 -0.536457 1 U dxx + 2 -0.466431 0.466300 1 U s 1 -0.433337 0.433215 1 U s + 33 0.226540 -0.226476 1 U dxx 36 0.226540 -0.226476 1 U dyy + 38 0.226540 -0.226476 1 U dzz 3 0.207087 -0.207029 1 U s - Vector 66 Occ=0.000000D+00 E=-1.012502D+00 - MO Center= -5.9D-12, 1.7D-14, -2.0D-11, r^2= 3.1D-05 + Vector 66 Occ=0.000000D+00 E=-1.012501D+00 + MO Center= 1.8D-13, 2.1D-17, -1.8D-13, r^2= 1.4D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 -2.834098 0.033380 1 U s 104 0.758712 -0.008936 1 U dyy - 106 0.758712 -0.008936 1 U dzz 101 0.758712 -0.008936 1 U dxx - 76 -0.659488 0.007768 1 U s 75 -0.612697 0.007216 1 U s - 107 0.320311 -0.003773 1 U dxx 112 0.320311 -0.003773 1 U dzz - 110 0.320311 -0.003773 1 U dyy 77 0.292806 -0.003449 1 U s + 78 2.834307 0.001111 1 U s 106 -0.758772 -0.000297 1 U dzz + 104 -0.758772 -0.000297 1 U dyy 101 -0.758772 -0.000297 1 U dxx + 76 0.659540 0.000259 1 U s 75 0.612745 0.000240 1 U s + 107 -0.320331 -0.000126 1 U dxx 110 -0.320331 -0.000126 1 U dyy + 112 -0.320331 -0.000126 1 U dzz 77 -0.292824 -0.000115 1 U s - Vector 67 Occ=0.000000D+00 E=-9.161867D-01 - MO Center= 3.6D-11, -2.2D-12, -1.4D-10, r^2= 6.9D-02 + Vector 67 Occ=0.000000D+00 E=-9.161858D-01 + MO Center= -4.6D-10, -1.6D-11, -2.5D-11, r^2= 2.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 1.116633 -0.185713 1 U py 17 -0.185713 -1.116633 1 U pz - 89 -0.185713 -1.116633 1 U px 147 -0.796369 0.132448 1 U fyzz - 145 -0.796369 0.132448 1 U fyyy 140 -0.796369 0.132448 1 U fxxy - 72 0.132448 0.796369 1 U fyyz 74 0.132448 0.796369 1 U fzzz - 67 0.132448 0.796369 1 U fxxz 142 0.132448 0.796369 1 U fxyy + 15 1.131828 0.000000 1 U px 91 -1.131828 0.000000 1 U pz + 16 0.000000 -1.131828 1 U py 65 -0.807211 0.000000 1 U fxxx + 68 -0.807211 0.000000 1 U fxyy 70 -0.807211 0.000000 1 U fxzz + 148 0.807211 0.000000 1 U fzzz 146 0.807211 0.000000 1 U fyyz + 141 0.807211 0.000000 1 U fxxz 71 0.000000 0.807211 1 U fyyy - Vector 68 Occ=0.000000D+00 E=-9.161867D-01 - MO Center= 1.1D-08, -1.5D-10, -9.7D-11, r^2= 2.5D+00 + Vector 68 Occ=0.000000D+00 E=-9.161858D-01 + MO Center= 1.6D-12, -7.0D-12, -1.9D-10, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 -1.131971 1 U py 91 -1.131971 0.000000 1 U pz - 15 1.131971 0.000000 1 U px 73 0.000000 0.807308 1 U fyzz - 71 0.000000 0.807308 1 U fyyy 66 0.000000 0.807308 1 U fxxy - 146 0.807308 0.000000 1 U fyyz 148 0.807308 0.000000 1 U fzzz - 141 0.807308 0.000000 1 U fxxz 68 -0.807308 0.000000 1 U fxyy + 89 -0.747755 -0.849645 1 U px 17 -0.747755 -0.849645 1 U pz + 90 0.849645 -0.747755 1 U py 139 0.533293 0.605961 1 U fxxx + 142 0.533293 0.605961 1 U fxyy 144 0.533293 0.605961 1 U fxzz + 67 0.533293 0.605961 1 U fxxz 74 0.533293 0.605961 1 U fzzz + 72 0.533293 0.605961 1 U fyyz 145 -0.605961 0.533293 1 U fyyy - Vector 69 Occ=0.000000D+00 E=-8.351746D-01 - MO Center= -3.8D-10, -4.7D-11, 1.5D-10, r^2= 1.2D+00 + Vector 69 Occ=0.000000D+00 E=-8.351734D-01 + MO Center= 8.3D-11, 6.4D-11, 7.9D-11, r^2= 5.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 -0.128390 -1.300616 1 U py 17 0.293391 1.247375 1 U pz - 89 -0.323348 -0.798280 1 U px 73 0.080398 0.814449 1 U fyzz - 71 0.080398 0.814449 1 U fyyy 66 0.080398 0.814449 1 U fxxy - 72 -0.183722 -0.781109 1 U fyyz 74 -0.183722 -0.781109 1 U fzzz - 67 -0.183722 -0.781109 1 U fxxz 15 -0.774993 0.128390 1 U px + 15 -1.146004 0.729389 1 U px 17 -1.070440 -0.267436 1 U pz + 90 0.022890 0.860197 1 U py 70 0.717635 -0.456748 1 U fxzz + 68 0.717635 -0.456748 1 U fxyy 65 0.717635 -0.456748 1 U fxxx + 16 -0.729389 -0.389348 1 U py 91 -0.756657 0.000000 1 U pz + 67 0.670316 0.167470 1 U fxxz 72 0.670316 0.167470 1 U fyyz - Vector 70 Occ=0.000000D+00 E=-8.351746D-01 - MO Center= -4.3D-10, 9.9D-11, 7.6D-11, r^2= 1.3D+00 + Vector 70 Occ=0.000000D+00 E=-8.351734D-01 + MO Center= 3.3D-12, 3.8D-12, 7.2D-12, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 -1.296249 0.172766 1 U py 91 1.280733 0.000000 1 U pz - 15 0.850124 0.132265 1 U px 147 0.811715 -0.108186 1 U fyzz - 145 0.811715 -0.108186 1 U fyyy 140 0.811715 -0.108186 1 U fxxy - 146 -0.801998 0.000000 1 U fyyz 148 -0.801998 0.000000 1 U fzzz - 141 -0.801998 0.000000 1 U fxxz 89 -0.052212 -0.784099 1 U px + 89 0.899608 0.959583 1 U px 91 1.118229 0.000000 1 U pz + 16 0.271139 -0.821785 1 U py 144 -0.563340 -0.600897 1 U fxzz + 142 -0.563340 -0.600897 1 U fxyy 139 -0.563340 -0.600897 1 U fxxx + 90 0.805753 -0.118549 1 U py 17 -0.781059 -0.153830 1 U pz + 141 -0.700242 0.000000 1 U fxxz 146 -0.700242 0.000000 1 U fyyz - Vector 71 Occ=0.000000D+00 E=-8.351746D-01 - MO Center= -4.1D-10, 1.0D-10, 4.1D-12, r^2= 1.3D+00 + Vector 71 Occ=0.000000D+00 E=-8.351734D-01 + MO Center= 5.5D-12, 1.4D-11, 1.7D-11, r^2= 2.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 -0.142954 1.226022 1 U py 17 0.105336 1.174595 1 U pz - 89 0.049906 -1.171276 1 U px 15 0.840003 0.142954 1 U px - 71 0.089518 -0.767738 1 U fyyy 66 0.089518 -0.767738 1 U fxxy - 73 0.089518 -0.767738 1 U fyzz 74 -0.065962 -0.735535 1 U fzzz - 67 -0.065962 -0.735535 1 U fxxz 72 -0.065962 -0.735535 1 U fyyz + 15 -0.674609 -0.953868 1 U px 17 -0.143231 1.134827 1 U pz + 90 0.974922 0.443258 1 U py 16 0.953868 -0.098008 1 U py + 65 0.422445 0.597318 1 U fxxx 68 0.422445 0.597318 1 U fxyy + 70 0.422445 0.597318 1 U fxzz 74 0.089692 -0.710636 1 U fzzz + 72 0.089692 -0.710636 1 U fyyz 67 0.089692 -0.710636 1 U fxxz - Vector 72 Occ=0.000000D+00 E=-8.351746D-01 - MO Center= -7.5D-10, 1.8D-11, 6.1D-11, r^2= 2.4D+00 + Vector 72 Occ=0.000000D+00 E=-8.351734D-01 + MO Center= -2.3D-13, 3.5D-12, -4.3D-13, r^2= 1.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 1.207677 -0.251587 1 U py 91 1.180262 0.000000 1 U pz - 15 1.162558 -0.153947 1 U px 89 0.216981 0.823276 1 U px - 145 -0.756250 0.157545 1 U fyyy 140 -0.756250 0.157545 1 U fxxy - 147 -0.756250 0.157545 1 U fyzz 148 -0.739083 0.000000 1 U fzzz - 141 -0.739083 0.000000 1 U fxxz 146 -0.739083 0.000000 1 U fyyz + 89 -0.893435 -0.828326 1 U px 91 1.141529 0.000000 1 U pz + 16 -0.267266 -1.017435 1 U py 90 -0.281689 0.910202 1 U py + 139 0.559475 0.518703 1 U fxxx 142 0.559475 0.518703 1 U fxyy + 144 0.559475 0.518703 1 U fxzz 148 -0.714833 0.000000 1 U fzzz + 146 -0.714833 0.000000 1 U fyyz 141 -0.714833 0.000000 1 U fxxz - Vector 73 Occ=0.000000D+00 E=-6.708646D-01 - MO Center= -4.0D-09, 1.4D-09, 1.5D-09, r^2= 3.3D+00 + Vector 73 Occ=0.000000D+00 E=-6.708628D-01 + MO Center= 1.8D-10, 2.2D-10, 1.9D-10, r^2= 3.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 117 -1.054744 0.697789 1 U dyz 111 1.051962 -0.695949 1 U dyz - 41 -0.920192 0.504553 1 U dxz 35 0.917766 -0.503223 1 U dxz - 40 0.689146 -0.480902 1 U dxy 34 -0.687329 0.479633 1 U dxy - 114 -0.165620 -0.740293 1 U dxy 108 0.165184 0.738341 1 U dxy - 42 -0.392897 -0.581297 1 U dyy 36 0.391861 0.579764 1 U dyy + 41 0.127846 -1.097145 1 U dxz 35 -0.127508 1.094250 1 U dxz + 40 -0.595710 -0.915406 1 U dxy 34 0.594138 0.912991 1 U dxy + 43 -0.810460 -0.498121 1 U dyz 37 0.808322 0.496806 1 U dyz + 117 0.174974 0.728373 1 U dyz 111 -0.174512 -0.726451 1 U dyz + 118 -0.208655 0.635868 1 U dzz 112 0.208105 -0.634191 1 U dzz - Vector 74 Occ=0.000000D+00 E=-6.708646D-01 - MO Center= -5.3D-09, 1.5D-09, 1.7D-09, r^2= 4.8D+00 + Vector 74 Occ=0.000000D+00 E=-6.708628D-01 + MO Center= 1.3D-10, 1.4D-10, 1.5D-10, r^2= 2.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 43 -1.257053 0.138714 1 U dyz 37 1.253738 -0.138349 1 U dyz - 115 1.029977 -0.201118 1 U dxz 109 -1.027261 0.200587 1 U dxz - 114 -0.837307 0.071447 1 U dxy 108 0.835099 -0.071259 1 U dxy - 40 0.346462 0.674840 1 U dxy 34 -0.345548 -0.673060 1 U dxy - 116 -0.070054 -0.698120 1 U dyy 110 0.069869 0.696279 1 U dyy + 115 -0.885023 0.658006 1 U dxz 109 0.882688 -0.656270 1 U dxz + 114 -1.090685 -0.057392 1 U dxy 108 1.087808 0.057240 1 U dxy + 117 -0.837627 -0.449446 1 U dyz 111 0.835417 0.448260 1 U dyz + 43 -0.718266 0.215565 1 U dyz 37 0.716371 -0.214996 1 U dyz + 44 -0.444823 0.498544 1 U dzz 38 0.443649 -0.497229 1 U dzz - Vector 75 Occ=0.000000D+00 E=-6.708646D-01 - MO Center= -2.3D-09, 6.6D-10, 1.4D-09, r^2= 2.4D+00 + Vector 75 Occ=0.000000D+00 E=-6.708628D-01 + MO Center= 1.4D-10, 1.3D-10, 1.2D-10, r^2= 4.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 41 -0.490032 -1.143054 1 U dxz 35 0.488740 1.140040 1 U dxz - 117 0.539750 0.860806 1 U dyz 111 -0.538326 -0.858536 1 U dyz - 114 0.837956 -0.451369 1 U dxy 108 -0.835746 0.450179 1 U dxy - 40 -0.512119 -0.650956 1 U dxy 34 0.510769 0.649239 1 U dxy - 113 -0.313800 -0.660337 1 U dxx 107 0.312973 0.658595 1 U dxx + 40 0.927052 -0.626378 1 U dxy 34 -0.924606 0.624726 1 U dxy + 41 -1.046378 -0.305340 1 U dxz 35 1.043618 0.304534 1 U dxz + 43 0.132393 0.912126 1 U dyz 37 -0.132043 -0.909719 1 U dyz + 117 -0.423407 0.614983 1 U dyz 111 0.422290 -0.613360 1 U dyz + 118 0.652835 0.057649 1 U dzz 112 -0.651112 -0.057497 1 U dzz - Vector 76 Occ=0.000000D+00 E=-6.708646D-01 - MO Center= -5.3D-09, 1.3D-09, 2.1D-09, r^2= 4.4D+00 + Vector 76 Occ=0.000000D+00 E=-6.708628D-01 + MO Center= 7.8D-11, 8.6D-11, 1.1D-10, r^2= 2.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 115 -1.207242 -0.298842 1 U dxz 109 1.204059 0.298054 1 U dxz - 43 -0.936716 -0.393529 1 U dyz 37 0.934246 0.392491 1 U dyz - 40 0.309980 -0.899896 1 U dxy 34 -0.309163 0.897523 1 U dxy - 114 -0.725160 -0.400163 1 U dxy 108 0.723248 0.399108 1 U dxy - 39 0.702379 0.202941 1 U dxx 33 -0.700527 -0.202406 1 U dxx + 114 -1.109767 -0.141940 1 U dxy 108 1.106839 0.141565 1 U dxy + 115 0.798681 -0.744060 1 U dxz 109 -0.796573 0.742097 1 U dxz + 117 0.295447 0.874079 1 U dyz 111 -0.294668 -0.871772 1 U dyz + 43 -0.655629 -0.356157 1 U dyz 37 0.653899 0.355218 1 U dyz + 44 0.557586 -0.346503 1 U dzz 38 -0.556115 0.345588 1 U dzz - Vector 77 Occ=0.000000D+00 E=-6.581468D-01 - MO Center= -3.6D-10, 2.6D-10, 1.0D-10, r^2= 3.7D-01 + Vector 77 Occ=0.000000D+00 E=-6.581450D-01 + MO Center= 2.5D-10, 2.6D-10, 2.6D-10, r^2= 5.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.824350 -1.256547 1 U dyz 117 0.778303 1.186359 1 U dyz - 108 -0.512913 0.869275 1 U dxy 109 0.819578 -0.520421 1 U dxz - 114 0.484262 -0.820719 1 U dxy 115 -0.773797 0.491352 1 U dxz - 35 -0.080096 0.797317 1 U dxz 107 -0.394590 -0.655115 1 U dxx - 41 0.075622 -0.752780 1 U dxz 34 -0.026162 -0.751482 1 U dxy + 37 1.381903 -0.277309 1 U dyz 35 0.816517 -1.065135 1 U dxz + 43 -1.304714 0.261819 1 U dyz 41 -0.770909 1.005640 1 U dxz + 108 -1.035054 -0.107066 1 U dxy 114 0.977240 0.101086 1 U dxy + 34 0.861966 -0.356177 1 U dxy 40 -0.813820 0.336282 1 U dxy + 112 0.546913 0.158384 1 U dzz 36 0.202066 0.517867 1 U dyy - Vector 78 Occ=0.000000D+00 E=-6.581468D-01 - MO Center= -5.8D-09, 1.1D-09, 2.0D-09, r^2= 5.9D+00 + Vector 78 Occ=0.000000D+00 E=-6.581450D-01 + MO Center= 1.1D-10, 1.0D-10, 9.4D-11, r^2= 2.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 1.242375 0.845526 1 U dyz 43 -1.172978 -0.798297 1 U dyz - 34 -0.877911 0.498085 1 U dxy 35 0.534295 -0.810653 1 U dxz - 40 0.828873 -0.470263 1 U dxy 41 -0.504450 0.765371 1 U dxz - 109 0.798539 -0.066608 1 U dxz 33 0.648312 0.405652 1 U dxx - 115 -0.753934 0.062887 1 U dxz 108 -0.750978 -0.038936 1 U dxy + 111 -1.367730 0.361964 1 U dyz 109 -1.199965 -0.605194 1 U dxz + 117 1.291332 -0.341746 1 U dyz 115 1.132939 0.571390 1 U dxz + 34 -0.880532 0.548943 1 U dxy 40 0.831348 -0.518281 1 U dxy + 108 -0.927542 0.056919 1 U dxy 114 0.875733 -0.053740 1 U dxy + 38 0.419000 -0.381268 1 U dzz 110 0.047105 0.550916 1 U dyy - Vector 79 Occ=0.000000D+00 E=-6.581468D-01 - MO Center= -4.9D-09, 1.7D-09, 1.3D-09, r^2= 6.7D+00 + Vector 79 Occ=0.000000D+00 E=-6.581450D-01 + MO Center= 1.7D-10, 1.7D-10, 1.7D-10, r^2= 3.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 0.460411 -1.035518 1 U dxy 40 -0.434693 0.977676 1 U dxy - 36 1.015938 0.198020 1 U dyy 111 0.064372 0.996359 1 U dyz - 42 -0.959190 -0.186959 1 U dyy 38 -0.976452 -0.018105 1 U dzz - 109 0.956545 0.100581 1 U dxz 117 -0.060776 -0.940704 1 U dyz - 44 0.921909 0.017093 1 U dzz 115 -0.903114 -0.094963 1 U dxz + 34 -0.758552 0.649070 1 U dxy 40 0.716181 -0.612815 1 U dxy + 35 0.912052 0.167908 1 U dxz 41 -0.861107 -0.158529 1 U dxz + 112 0.834799 -0.010973 1 U dzz 36 -0.616154 -0.548788 1 U dyy + 118 -0.788170 0.010360 1 U dzz 37 -0.189854 -0.757547 1 U dyz + 42 0.581738 0.518134 1 U dyy 43 0.179249 0.715232 1 U dyz - Vector 80 Occ=0.000000D+00 E=-6.581468D-01 - MO Center= -1.9D-09, 5.2D-10, 8.3D-10, r^2= 1.8D+00 + Vector 80 Occ=0.000000D+00 E=-6.581450D-01 + MO Center= 6.7D-11, 6.2D-11, 6.7D-11, r^2= 1.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 -0.692455 -0.897096 1 U dxy 114 0.653776 0.846986 1 U dxy - 110 -0.940193 0.432884 1 U dyy 37 -0.173313 -0.983290 1 U dyz - 116 0.887675 -0.408704 1 U dyy 112 0.944418 -0.248759 1 U dzz - 35 0.905547 -0.324206 1 U dxz 43 0.163632 0.928365 1 U dyz - 118 -0.891665 0.234864 1 U dzz 41 -0.854964 0.306096 1 U dxz + 108 0.000155 0.986783 1 U dxy 114 -0.000147 -0.931665 1 U dxy + 109 -0.724483 -0.583404 1 U dxz 115 0.684015 0.550816 1 U dxz + 38 0.535011 0.641496 1 U dzz 110 0.818109 0.111160 1 U dyy + 44 -0.505127 -0.605664 1 U dzz 111 0.699589 -0.345539 1 U dyz + 116 -0.772412 -0.104951 1 U dyy 117 -0.660512 0.326238 1 U dyz - Vector 81 Occ=0.000000D+00 E=-6.581468D-01 - MO Center= -1.1D-10, 3.6D-11, 1.2D-11, r^2= 7.9D-02 + Vector 81 Occ=0.000000D+00 E=-6.581450D-01 + MO Center= 8.2D-11, 1.5D-10, 1.1D-10, r^2= 3.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.037632 1.192238 1 U dyz 34 -0.027735 1.130013 1 U dxy - 117 0.035530 -1.125642 1 U dyz 40 0.026186 -1.066893 1 U dxy - 35 0.024234 1.026922 1 U dxz 109 -0.965715 0.121494 1 U dxz - 41 -0.022880 -0.969560 1 U dxz 107 -0.070167 -0.935406 1 U dxx - 115 0.911772 -0.114708 1 U dxz 113 0.066248 0.883156 1 U dxx + 108 -1.277137 0.019999 1 U dxy 35 -0.798869 -0.903452 1 U dxz + 114 1.205800 -0.018882 1 U dxy 41 0.754247 0.852988 1 U dxz + 37 0.941925 0.441363 1 U dyz 43 -0.889312 -0.416710 1 U dyz + 111 0.765842 -0.356126 1 U dyz 117 -0.723064 0.336234 1 U dyz + 112 -0.620116 0.019236 1 U dzz 109 0.500111 0.339208 1 U dxz - Vector 82 Occ=0.000000D+00 E=-6.581468D-01 - MO Center= -6.0D-09, 1.9D-09, 1.9D-09, r^2= 6.1D+00 + Vector 82 Occ=0.000000D+00 E=-6.581450D-01 + MO Center= 7.4D-11, 2.0D-11, 6.4D-11, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -1.187437 0.113196 1 U dyz 108 1.125957 -0.099366 1 U dxy - 43 1.121109 -0.106873 1 U dyz 114 -1.063063 0.093816 1 U dxy - 109 1.026451 -0.040982 1 U dxz 35 -0.059983 0.971466 1 U dxz - 115 -0.969115 0.038693 1 U dxz 33 0.937983 0.010676 1 U dxx - 41 0.056633 -0.917202 1 U dxz 39 -0.885589 -0.010079 1 U dxx + 34 -0.540272 1.150000 1 U dxy 109 -0.491702 -1.101668 1 U dxz + 40 0.510094 -1.085765 1 U dxy 115 0.464237 1.040133 1 U dxz + 111 0.017166 1.040632 1 U dyz 117 -0.016207 -0.982506 1 U dyz + 37 0.641864 -0.548775 1 U dyz 43 -0.606012 0.518122 1 U dyz + 38 -0.274465 0.559417 1 U dzz 35 -0.105947 -0.594853 1 U dxz - Vector 83 Occ=0.000000D+00 E=-6.535887D-01 - MO Center= 4.9D-12, -2.6D-14, 1.7D-11, r^2= 2.2D-05 + Vector 83 Occ=0.000000D+00 E=-6.535867D-01 + MO Center= 4.8D-10, -9.5D-11, 2.0D-10, r^2= 7.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 -4.876851 0.011282 1 U s 79 1.401859 -0.003243 1 U s - 77 0.793557 -0.001836 1 U s 106 0.790226 -0.001828 1 U dzz - 104 0.790226 -0.001828 1 U dyy 101 0.790226 -0.001828 1 U dxx - 113 0.546669 -0.001265 1 U dxx 118 0.546669 -0.001265 1 U dzz - 116 0.546669 -0.001265 1 U dyy 75 -0.462881 0.001071 1 U s + 4 -3.448917 3.447560 1 U s 5 0.991409 -0.991019 1 U s + 3 0.561199 -0.560978 1 U s 27 0.558856 -0.558636 1 U dxx + 32 0.558856 -0.558636 1 U dzz 30 0.558856 -0.558636 1 U dyy + 44 0.386611 -0.386459 1 U dzz 39 0.386611 -0.386459 1 U dxx + 42 0.386611 -0.386459 1 U dyy 1 -0.327357 0.327228 1 U s - Vector 84 Occ=0.000000D+00 E=-6.535887D-01 - MO Center= -8.1D-09, -4.6D-09, 1.8D-09, r^2= 9.9D+00 + Vector 84 Occ=0.000000D+00 E=-6.535867D-01 + MO Center= 4.2D-12, -8.7D-15, -4.1D-12, r^2= 7.8D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 3.944094 2.868436 1 U s 5 -1.133737 -0.824537 1 U s - 3 -0.641780 -0.466749 1 U s 32 -0.639085 -0.464790 1 U dzz - 30 -0.639085 -0.464790 1 U dyy 27 -0.639085 -0.464790 1 U dxx - 39 -0.442112 -0.321537 1 U dxx 44 -0.442112 -0.321537 1 U dzz - 42 -0.442112 -0.321537 1 U dyy 1 0.374349 0.272255 1 U s + 78 4.876545 -0.001107 1 U s 79 -1.401788 0.000318 1 U s + 77 -0.793499 0.000180 1 U s 106 -0.790186 0.000179 1 U dzz + 101 -0.790186 0.000179 1 U dxx 104 -0.790186 0.000179 1 U dyy + 118 -0.546643 0.000124 1 U dzz 113 -0.546643 0.000124 1 U dxx + 116 -0.546643 0.000124 1 U dyy 75 0.462862 -0.000105 1 U s - Vector 85 Occ=0.000000D+00 E=-6.440228D-01 - MO Center= 1.5D-09, 1.8D-10, 1.9D-10, r^2= 9.9D-01 + Vector 85 Occ=0.000000D+00 E=-6.440220D-01 + MO Center= -1.4D-10, -1.5D-10, -1.1D-10, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 -0.775148 1.562844 1 U fxyz 69 -1.215626 -1.039390 1 U fxyz - 133 0.699544 -1.410413 1 U fxyz 59 1.097061 0.938014 1 U fxyz - 140 -1.010616 -0.763564 1 U fxxy 141 1.082597 0.536882 1 U fxxz - 146 -1.024809 -0.536882 1 U fyyz 130 0.912046 0.689090 1 U fxxy - 147 1.051952 0.301400 1 U fyzz 131 -0.977007 -0.484518 1 U fxxz + 143 -2.145068 -0.717126 1 U fxyz 133 1.935850 0.647181 1 U fxyz + 69 0.672500 0.873355 1 U fxyz 70 -0.716180 0.731511 1 U fxzz + 68 0.751686 -0.657312 1 U fxyy 59 -0.606908 -0.788173 1 U fxyz + 140 -0.482156 0.798241 1 U fxxy 60 0.646328 -0.660164 1 U fxzz + 58 -0.678371 0.593201 1 U fxyy 146 -0.459723 -0.756245 1 U fyyz - Vector 86 Occ=0.000000D+00 E=-6.440228D-01 - MO Center= 3.6D-09, -5.2D-10, -1.2D-10, r^2= 1.7D+00 + Vector 86 Occ=0.000000D+00 E=-6.440220D-01 + MO Center= -2.4D-10, -2.4D-10, -2.3D-10, r^2= 2.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 -1.626124 0.631948 1 U fxyz 143 -0.926616 -1.304236 1 U fxyz - 59 1.467521 -0.570312 1 U fxyz 133 0.836240 1.177028 1 U fxyz - 66 0.670158 1.075134 1 U fxxy 67 -0.437703 -1.126328 1 U fxxz - 72 0.442813 1.068784 1 U fyyz 56 -0.604795 -0.970272 1 U fxxy - 73 -0.205647 -1.074403 1 U fyzz 57 0.395012 1.016473 1 U fxxz + 69 2.181005 -0.632080 1 U fxyz 59 -1.968282 0.570431 1 U fxyz + 143 0.717220 -0.849384 1 U fxyz 144 -0.714875 -0.757114 1 U fxzz + 142 0.752917 0.703127 1 U fxyy 133 -0.647267 0.766540 1 U fxyz + 134 0.645150 0.683270 1 U fxzz 132 -0.679482 -0.634548 1 U fxyy + 72 0.528131 -0.731633 1 U fyyz 66 0.426870 0.776278 1 U fxxy - Vector 87 Occ=0.000000D+00 E=-6.440228D-01 - MO Center= 4.2D-10, 1.8D-10, -2.0D-10, r^2= 5.6D-01 + Vector 87 Occ=0.000000D+00 E=-6.440220D-01 + MO Center= -1.4D-10, -7.9D-11, -1.1D-10, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 144 0.400370 1.435115 1 U fxzz 142 -0.002372 -1.388648 1 U fxyy - 147 -1.298758 0.393929 1 U fyzz 134 -0.361320 -1.295143 1 U fxzz - 72 -0.261263 -1.283269 1 U fyyz 132 0.002140 1.253208 1 U fxyy - 137 1.172085 -0.355507 1 U fyzz 62 0.235781 1.158107 1 U fyyz - 69 -0.857026 -0.057096 1 U fxyz 67 -0.334462 -0.767136 1 U fxxz + 67 0.820565 0.999533 1 U fxxz 144 -0.415528 -1.114729 1 U fxzz + 140 -0.575931 1.034242 1 U fxxy 57 -0.740531 -0.902044 1 U fxxz + 134 0.375000 1.006005 1 U fxzz 130 0.519758 -0.933367 1 U fxxy + 146 0.997128 0.117048 1 U fyyz 142 -0.975576 -0.066868 1 U fxyy + 147 0.921522 0.180868 1 U fyzz 136 -0.899874 -0.105631 1 U fyyz - Vector 88 Occ=0.000000D+00 E=-6.440228D-01 - MO Center= 3.3D-09, -4.8D-10, 7.9D-11, r^2= 2.2D+00 + Vector 88 Occ=0.000000D+00 E=-6.440220D-01 + MO Center= -2.0D-10, -9.5D-11, -7.5D-11, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 70 1.489733 -0.016006 1 U fxzz 68 -1.334209 0.385358 1 U fxyy - 73 0.016006 -1.357112 1 U fyzz 60 -1.344433 0.014445 1 U fxzz - 146 1.305271 -0.107111 1 U fyyz 58 1.204078 -0.347772 1 U fxyy - 63 -0.014445 1.224748 1 U fyzz 136 -1.177963 0.096664 1 U fyyz - 143 0.294253 0.806960 1 U fxyz 141 0.829863 0.107111 1 U fxxz + 141 -1.109776 -0.671329 1 U fxxz 66 0.989878 -0.699417 1 U fxxy + 70 -1.174882 -0.256027 1 U fxzz 131 1.001535 0.605851 1 U fxxz + 56 -0.893330 0.631200 1 U fxxy 60 1.060291 0.231056 1 U fxzz + 68 -0.182013 -0.989878 1 U fxyy 72 0.194958 0.977933 1 U fyyz + 73 0.256027 0.894735 1 U fyzz 58 0.164260 0.893330 1 U fxyy - Vector 89 Occ=0.000000D+00 E=-6.440228D-01 - MO Center= 2.8D-09, -8.2D-10, -7.4D-10, r^2= 1.5D+00 + Vector 89 Occ=0.000000D+00 E=-6.440220D-01 + MO Center= -1.1D-11, 4.1D-11, -1.2D-10, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 -0.483359 -1.604218 1 U fxyz 69 -1.474040 0.431369 1 U fxyz - 133 0.436215 1.447752 1 U fxyz 140 -1.417386 0.302067 1 U fxxy - 141 -1.363507 0.362511 1 U fxxz 59 1.330271 -0.389296 1 U fxyz - 130 1.279142 -0.272605 1 U fxxy 131 1.230519 -0.327154 1 U fxxz - 142 -0.248350 -1.146909 1 U fxyy 70 -1.130102 0.241676 1 U fxzz + 143 1.922755 0.553581 1 U fxyz 133 -1.735220 -0.499588 1 U fxyz + 140 -1.026332 0.556142 1 U fxxy 146 -0.768649 0.863697 1 U fyyz + 142 -0.168261 -1.135418 1 U fxyy 69 -1.138972 -0.056287 1 U fxyz + 130 0.926229 -0.501899 1 U fxxy 136 0.693680 -0.779457 1 U fyyz + 73 0.730030 0.738592 1 U fyzz 132 0.151850 1.024675 1 U fxyy - Vector 90 Occ=0.000000D+00 E=-6.440228D-01 - MO Center= 3.5D-09, -1.3D-09, -6.4D-10, r^2= 1.8D+00 + Vector 90 Occ=0.000000D+00 E=-6.440220D-01 + MO Center= -3.8D-11, -1.5D-11, 4.4D-11, r^2= 2.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 1.667693 0.161364 1 U fxyz 143 0.135735 -1.529702 1 U fxyz - 59 -1.505036 -0.145626 1 U fxyz 66 -0.020091 1.448830 1 U fxxy - 67 -0.089822 1.407932 1 U fxxz 133 -0.122496 1.380504 1 U fxyz - 56 0.018131 -1.307520 1 U fxxy 57 0.081062 -1.270610 1 U fxxz - 68 1.172852 0.020091 1 U fxyy 144 0.016793 -1.155273 1 U fxzz + 69 -1.710403 1.019638 1 U fxyz 59 1.543580 -0.920188 1 U fxyz + 66 1.147187 0.297881 1 U fxxy 68 -0.109475 -1.147187 1 U fxyy + 72 0.945023 0.637101 1 U fyyz 143 -1.078921 0.333802 1 U fxyz + 56 -1.035297 -0.268827 1 U fxxy 58 0.098797 1.035297 1 U fxyy + 62 -0.852851 -0.574962 1 U fyyz 147 0.519522 -0.881920 1 U fyzz - Vector 91 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 2.1D-09, -8.4D-10, -8.1D-10, r^2= 1.1D+00 + Vector 91 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= -1.5D-10, -1.4D-10, -1.1D-10, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 -1.403950 1.295658 1 U fxyz 59 1.294061 -1.194245 1 U fxyz - 143 1.569831 0.609617 1 U fxyz 133 -1.446959 -0.561902 1 U fxyz - 141 -0.724552 1.155181 1 U fxxz 140 0.441272 -1.267216 1 U fxxy - 131 0.667840 -1.064763 1 U fxxz 130 -0.406733 1.168030 1 U fxxy - 146 0.253294 -1.155181 1 U fyyz 147 -0.612761 1.011246 1 U fyzz + 143 2.494385 0.220485 1 U fxyz 133 -2.299146 -0.203227 1 U fxyz + 69 1.248319 -0.639126 1 U fxyz 59 -1.150611 0.589100 1 U fxyz + 146 0.492335 -0.878894 1 U fyyz 144 0.923342 0.301224 1 U fxzz + 147 0.968649 0.013382 1 U fyzz 136 -0.453799 0.810102 1 U fyyz + 141 0.193632 0.878894 1 U fxxz 134 -0.851071 -0.277646 1 U fxzz - Vector 92 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 3.8D-09, -5.3D-10, -7.7D-10, r^2= 1.9D+00 + Vector 92 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= -2.1D-10, -2.8D-10, -2.7D-10, r^2= 2.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 -1.551560 -1.116204 1 U fxyz 133 1.430117 1.028837 1 U fxyz - 69 -1.484667 0.795159 1 U fxyz 59 1.368461 -0.732921 1 U fxyz - 67 0.859451 1.058387 1 U fxxz 66 -0.591406 -1.204291 1 U fxxy - 57 -0.792181 -0.975546 1 U fxxz 56 0.545116 1.110030 1 U fxxy - 72 -0.390583 -1.115689 1 U fyyz 73 0.730953 0.928931 1 U fyzz + 69 1.943070 -1.619272 1 U fxyz 59 -1.790982 1.492529 1 U fxyz + 143 -1.407271 0.192044 1 U fxyz 133 1.297122 -0.177012 1 U fxyz + 72 0.926063 0.420553 1 U fyyz 73 0.780205 -0.594618 1 U fyzz + 70 0.526921 -0.780205 1 U fxzz 62 -0.853578 -0.387636 1 U fyyz + 63 -0.719137 0.548076 1 U fyzz 67 -0.315026 -0.834100 1 U fxxz - Vector 93 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 1.8D-09, 7.0D-10, -9.3D-10, r^2= 2.5D+00 + Vector 93 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= -1.6D-10, -1.2D-10, -2.1D-10, r^2= 1.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 72 1.005284 1.130731 1 U fyyz 62 -0.926599 -1.042227 1 U fyyz - 147 -0.742792 0.966644 1 U fyzz 68 -1.058264 0.473418 1 U fxyy - 137 0.684653 -0.890984 1 U fyzz 58 0.975433 -0.436363 1 U fxyy - 143 -0.858176 -0.620457 1 U fxyz 73 0.766915 0.686112 1 U fyzz - 133 0.791005 0.571893 1 U fxyz 63 -0.706888 -0.632409 1 U fyzz + 147 -0.579234 1.206796 1 U fyzz 72 1.190349 0.566741 1 U fyyz + 137 0.533896 -1.112338 1 U fyzz 62 -1.097179 -0.522382 1 U fyyz + 140 1.084645 -0.524997 1 U fxxy 142 -0.508550 -1.072153 1 U fxyy + 70 -1.140766 0.129312 1 U fxzz 130 -0.999748 0.483904 1 U fxxy + 141 1.104313 -0.082568 1 U fxxz 132 0.468745 0.988234 1 U fxyy - Vector 94 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 1.5D-09, -2.1D-10, -1.4D-10, r^2= 8.8D-01 + Vector 94 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= -1.3D-10, -1.4D-10, -5.3D-11, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 146 1.467774 -0.366747 1 U fyyz 136 -1.352890 0.338041 1 U fyyz - 73 0.068989 1.217886 1 U fyzz 142 -0.606643 -0.987599 1 U fxyy - 63 -0.063589 -1.122560 1 U fyzz 132 0.559161 0.910299 1 U fxyy - 69 1.058609 -0.029064 1 U fxyz 147 1.021504 -0.135151 1 U fyzz - 59 -0.975750 0.026789 1 U fxyz 137 -0.941550 0.124572 1 U fyzz + 73 0.775507 -1.101213 1 U fyzz 146 -1.080982 -0.775890 1 U fyyz + 63 -0.714807 1.015019 1 U fyzz 136 0.996372 0.715160 1 U fyyz + 66 0.028444 1.191500 1 U fxxy 68 -1.171269 0.028061 1 U fxyy + 67 0.409592 1.071845 1 U fxxz 144 0.408391 1.059547 1 U fxzz + 56 -0.026217 -1.098239 1 U fxxy 58 1.079592 -0.025865 1 U fxyy - Vector 95 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 2.4D-09, -8.3D-10, -1.5D-09, r^2= 3.0D+00 + Vector 95 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= -6.4D-11, -9.4D-11, -1.5D-10, r^2= 2.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 68 0.825560 -1.165070 1 U fxyy 58 -0.760943 1.073879 1 U fxyy - 144 1.124291 0.577130 1 U fxzz 134 -1.036291 -0.531957 1 U fxzz - 70 -0.648093 0.803316 1 U fxzz 66 -0.792705 -0.641056 1 U fxxy - 72 0.996761 0.171907 1 U fyyz 60 0.597366 -0.740440 1 U fxzz - 56 0.730659 0.590880 1 U fxxy 62 -0.918743 -0.158452 1 U fyyz + 147 -0.326123 1.055676 1 U fyzz 144 0.626040 -0.886190 1 U fxzz + 67 0.817368 -0.622028 1 U fxxz 137 0.300597 -0.973047 1 U fyzz + 134 -0.577038 0.816826 1 U fxzz 142 0.903055 -0.351826 1 U fxyy + 57 -0.753391 0.573341 1 U fxxz 140 0.615987 0.711727 1 U fxxy + 132 -0.832372 0.324288 1 U fxyy 130 -0.567773 -0.656019 1 U fxxy - Vector 96 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 1.9D-09, -5.0D-11, -4.8D-10, r^2= 1.4D+00 + Vector 96 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= -1.7D-10, -9.7D-11, -9.8D-11, r^2= 2.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 142 0.419344 1.364579 1 U fxyy 132 -0.386521 -1.257772 1 U fxyy - 70 -1.248780 0.195945 1 U fxzz 60 1.151037 -0.180608 1 U fxzz - 144 -0.364092 -0.964734 1 U fxzz 140 -0.953426 0.360568 1 U fxxy - 146 1.001691 0.148275 1 U fyyz 134 0.335594 0.889223 1 U fxzz - 130 0.878800 -0.332346 1 U fxxy 136 -0.923287 -0.136669 1 U fyyz + 70 0.899544 0.652316 1 U fxzz 73 -0.652316 -0.878724 1 U fyzz + 141 -0.998810 -0.362096 1 U fxxz 60 -0.829135 -0.601258 1 U fxzz + 63 0.601258 0.809945 1 U fyzz 68 0.989106 0.033743 1 U fxyy + 131 0.920631 0.333755 1 U fxxz 66 0.323963 -0.889840 1 U fxxy + 58 -0.911687 -0.031102 1 U fxyy 56 -0.298605 0.820191 1 U fxxy - Vector 97 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 2.9D-09, -7.8D-10, -9.2D-10, r^2= 1.5D+00 + Vector 97 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= 1.3D-12, -8.7D-13, -5.2D-13, r^2= 7.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 0.171266 -1.824964 1 U fxyz 133 -0.157861 1.682122 1 U fxyz - 69 -1.604530 -0.151100 1 U fxyz 141 1.539756 0.088674 1 U fxxz - 140 1.537083 0.037548 1 U fxxy 59 1.478942 0.139273 1 U fxyz - 131 -1.419238 -0.081734 1 U fxxz 130 -1.416774 -0.034609 1 U fxxy - 147 -0.890969 -0.160060 1 U fyzz 146 -0.892229 -0.088674 1 U fyyz + 143 2.324120 -0.011197 1 U fxyz 133 -2.142208 0.010320 1 U fxyz + 144 -0.581427 -0.872408 1 U fxzz 147 -0.567754 0.856670 1 U fyzz + 146 -0.586848 -0.839820 1 U fyyz 141 -0.580342 0.839820 1 U fxxz + 140 -0.588315 -0.822518 1 U fxxy 142 -0.550109 0.847827 1 U fxyy + 134 0.535918 0.804123 1 U fxzz 137 0.523315 -0.789617 1 U fyzz - Vector 98 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 6.4D-09, -2.0D-09, -1.9D-09, r^2= 3.2D+00 + Vector 98 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= 3.4D-13, -1.6D-12, 1.2D-12, r^2= 2.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 -0.508158 -1.761174 1 U fxyz 59 0.468384 1.623325 1 U fxyz - 143 -1.548075 0.447231 1 U fxyz 67 -1.496316 0.373945 1 U fxxz - 66 -1.503221 0.323261 1 U fxxy 133 1.426905 -0.412226 1 U fxyz - 57 1.379197 -0.344676 1 U fxxz 56 1.385563 -0.297959 1 U fxxy - 73 0.845800 -0.323265 1 U fyzz 72 0.860777 -0.253500 1 U fyyz + 69 -1.495290 1.777696 1 U fxyz 59 1.378251 -1.638553 1 U fxyz + 70 -0.279520 -1.014215 1 U fxzz 66 -0.275390 -0.998376 1 U fxxy + 68 1.020628 0.096523 1 U fxyy 72 -0.285672 -0.981166 1 U fyyz + 73 1.014215 0.120783 1 U fyzz 67 1.006670 0.107078 1 U fxxz + 60 0.257642 0.934831 1 U fxzz 56 0.253835 0.920231 1 U fxxy - Vector 99 Occ=0.000000D+00 E=-6.022404D-01 - MO Center= 1.5D-08, -4.2D-10, -2.3D-10, r^2= 5.5D+00 + Vector 99 Occ=0.000000D+00 E=-6.022383D-01 + MO Center= -3.1D-12, -1.2D-12, -1.7D-11, r^2= 1.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 19 0.000000 -1.112151 1 U py 94 -1.112151 0.000000 1 U pz - 18 1.112151 0.000000 1 U px 66 0.000000 0.723842 1 U fxxy - 71 0.000000 0.723842 1 U fyyy 73 0.000000 0.723842 1 U fyzz - 141 0.723842 0.000000 1 U fxxz 148 0.723842 0.000000 1 U fzzz - 146 0.723842 0.000000 1 U fyyz 65 -0.723842 0.000000 1 U fxxx + 20 -0.169805 1.099499 1 U pz 92 -0.169805 1.099499 1 U px + 93 -1.099499 -0.169805 1 U py 72 0.110514 -0.715588 1 U fyyz + 74 0.110514 -0.715588 1 U fzzz 144 0.110514 -0.715588 1 U fxzz + 67 0.110514 -0.715588 1 U fxxz 142 0.110514 -0.715588 1 U fxyy + 139 0.110514 -0.715588 1 U fxxx 147 0.715588 0.110514 1 U fyzz - Vector 100 Occ=0.000000D+00 E=-6.022404D-01 - MO Center= 3.1D-10, -5.4D-11, -9.7D-10, r^2= 9.3D-01 + Vector 100 Occ=0.000000D+00 E=-6.022383D-01 + MO Center= -6.4D-10, -5.0D-11, -4.9D-11, r^2= 5.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 93 1.014742 -0.455168 1 U py 20 -0.455168 -1.014742 1 U pz - 92 -0.455168 -1.014742 1 U px 140 -0.660443 0.296245 1 U fxxy - 145 -0.660443 0.296245 1 U fyyy 147 -0.660443 0.296245 1 U fyzz - 67 0.296245 0.660443 1 U fxxz 74 0.296245 0.660443 1 U fzzz - 72 0.296245 0.660443 1 U fyyz 139 0.296245 0.660443 1 U fxxx + 18 1.112534 0.000000 1 U px 94 -1.112534 0.000000 1 U pz + 19 0.000000 -1.112534 1 U py 70 -0.724072 0.000000 1 U fxzz + 68 -0.724072 0.000000 1 U fxyy 141 0.724072 0.000000 1 U fxxz + 146 0.724072 0.000000 1 U fyyz 65 -0.724072 0.000000 1 U fxxx + 148 0.724072 0.000000 1 U fzzz 73 0.000000 0.724072 1 U fyzz - Vector 101 Occ=0.000000D+00 E=-5.545242D-01 - MO Center= -1.3D-09, -3.8D-10, -5.3D-10, r^2= 6.9D+00 + Vector 101 Occ=0.000000D+00 E=-5.545222D-01 + MO Center= -7.4D-12, -1.5D-11, -1.6D-11, r^2= 6.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 -1.645668 0.308465 1 U px 65 1.628363 -0.305221 1 U fxxx - 68 1.628363 -0.305221 1 U fxyy 70 1.628363 -0.305221 1 U fxzz - 17 -0.447354 -1.284085 1 U pz 72 0.442650 1.270582 1 U fyyz - 67 0.442650 1.270582 1 U fxxz 74 0.442650 1.270582 1 U fzzz - 18 -1.259220 0.236029 1 U px 16 -0.308465 -1.060304 1 U py + 17 0.734806 1.362547 1 U pz 67 -0.727092 -1.348242 1 U fxxz + 72 -0.727092 -1.348242 1 U fyyz 74 -0.727092 -1.348242 1 U fzzz + 15 -1.387721 -0.496781 1 U px 70 1.373152 0.491566 1 U fxzz + 68 1.373152 0.491566 1 U fxyy 65 1.373152 0.491566 1 U fxxx + 20 0.562271 1.042616 1 U pz 18 -1.061879 -0.380135 1 U px - Vector 102 Occ=0.000000D+00 E=-5.545242D-01 - MO Center= -9.6D-11, -3.9D-11, 6.0D-11, r^2= 4.6D-01 + Vector 102 Occ=0.000000D+00 E=-5.545222D-01 + MO Center= 1.1D-11, -1.4D-11, 7.5D-13, r^2= 2.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 -0.250049 -1.656274 1 U px 139 0.247419 1.638857 1 U fxxx - 142 0.247419 1.638857 1 U fxyy 144 0.247419 1.638857 1 U fxzz - 91 -1.359140 0.000000 1 U pz 146 1.344848 0.000000 1 U fyyz - 141 1.344848 0.000000 1 U fxxz 148 1.344848 0.000000 1 U fzzz - 92 -0.191330 -1.267335 1 U px 90 -1.102526 0.056018 1 U py + 89 -1.136618 -0.986300 1 U px 144 1.124685 0.975945 1 U fxzz + 142 1.124685 0.975945 1 U fxyy 139 1.124685 0.975945 1 U fxxx + 91 1.446709 0.000000 1 U pz 141 -1.431521 0.000000 1 U fxxz + 146 -1.431521 0.000000 1 U fyyz 148 -1.431521 0.000000 1 U fzzz + 92 -0.869736 -0.754713 1 U px 94 1.107016 0.000000 1 U pz - Vector 103 Occ=0.000000D+00 E=-5.545242D-01 - MO Center= -1.1D-09, 3.1D-10, -2.2D-10, r^2= 4.2D+00 + Vector 103 Occ=0.000000D+00 E=-5.545222D-01 + MO Center= 5.0D-11, 8.8D-11, 1.1D-10, r^2= 7.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 0.147321 -1.594777 1 U pz 67 -0.145772 1.578007 1 U fxxz - 74 -0.145772 1.578007 1 U fzzz 72 -0.145772 1.578007 1 U fyyz - 15 1.302931 0.344907 1 U px 65 -1.289230 -0.341280 1 U fxxx - 70 -1.289230 -0.341280 1 U fxzz 68 -1.289230 -0.341280 1 U fxyy - 90 -1.283170 -0.244959 1 U py 140 1.269677 0.242383 1 U fxxy + 90 -0.847765 -1.256691 1 U py 147 0.838865 1.243498 1 U fyzz + 145 0.838865 1.243498 1 U fyyy 140 0.838865 1.243498 1 U fxxy + 17 1.309132 -0.172658 1 U pz 74 -1.295388 0.170845 1 U fzzz + 72 -1.295388 0.170845 1 U fyyz 67 -1.295388 0.170845 1 U fxxz + 15 0.644466 -1.050479 1 U px 68 -0.637700 1.039450 1 U fxyy - Vector 104 Occ=0.000000D+00 E=-5.545242D-01 - MO Center= -6.4D-11, 2.8D-11, 1.2D-12, r^2= 2.5D-01 + Vector 104 Occ=0.000000D+00 E=-5.545222D-01 + MO Center= -1.3D-12, 1.9D-12, -4.3D-12, r^2= 7.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 1.602675 0.000000 1 U pz 141 -1.585822 0.000000 1 U fxxz - 148 -1.585822 0.000000 1 U fzzz 146 -1.585822 0.000000 1 U fyyz - 89 -0.223362 -1.328699 1 U px 139 0.221013 1.314727 1 U fxxx - 144 0.221013 1.314727 1 U fxzz 142 0.221013 1.314727 1 U fxyy - 16 -0.124337 -1.300208 1 U py 66 0.123030 1.286535 1 U fxxy + 16 -0.494085 1.423559 1 U py 73 0.488898 -1.408614 1 U fyzz + 66 0.488898 -1.408614 1 U fxxy 71 0.488898 -1.408614 1 U fyyy + 91 -1.487191 0.000000 1 U pz 148 1.471577 0.000000 1 U fzzz + 141 1.471577 0.000000 1 U fxxz 146 1.471577 0.000000 1 U fyyz + 89 -0.798688 -0.925595 1 U px 142 0.790303 0.915878 1 U fxyy - Vector 105 Occ=0.000000D+00 E=-4.541838D-01 - MO Center= -3.4D-09, 2.2D-10, 9.4D-10, r^2= 2.4D+01 + Vector 105 Occ=0.000000D+00 E=-4.541819D-01 + MO Center= -1.2D-13, 3.9D-17, 1.2D-13, r^2= 2.8D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -10.541435 -3.139785 1 U s 5 -10.207430 -3.040301 1 U s - 42 4.760467 1.417913 1 U dyy 44 4.760467 1.417913 1 U dzz - 39 4.760467 1.417913 1 U dxx 3 4.075752 1.213970 1 U s - 33 2.870491 0.854981 1 U dxx 38 2.870491 0.854981 1 U dzz - 36 2.870491 0.854981 1 U dyy 32 1.493551 0.444857 1 U dzz + 78 -10.999101 0.002563 1 U s 79 -10.650586 0.002481 1 U s + 113 4.967142 -0.001157 1 U dxx 116 4.967142 -0.001157 1 U dyy + 118 4.967142 -0.001157 1 U dzz 77 4.252712 -0.000991 1 U s + 112 2.995120 -0.000698 1 U dzz 110 2.995120 -0.000698 1 U dyy + 107 2.995120 -0.000698 1 U dxx 101 1.558390 -0.000363 1 U dxx - Vector 106 Occ=0.000000D+00 E=-4.541838D-01 - MO Center= -3.6D-13, 2.6D-16, -1.2D-12, r^2= 5.5D-06 + Vector 106 Occ=0.000000D+00 E=-4.541819D-01 + MO Center= 1.3D-10, 1.4D-11, 7.2D-11, r^2= 1.3D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 -10.999087 0.013434 1 U s 79 -10.650581 0.013009 1 U s - 116 4.967141 -0.006067 1 U dyy 118 4.967141 -0.006067 1 U dzz - 113 4.967141 -0.006067 1 U dxx 77 4.252699 -0.005194 1 U s - 107 2.995112 -0.003658 1 U dxx 112 2.995112 -0.003658 1 U dzz - 110 2.995112 -0.003658 1 U dyy 106 1.558392 -0.001903 1 U dzz + 4 7.776765 -7.778314 1 U s 5 7.530352 -7.531852 1 U s + 39 -3.511950 3.512650 1 U dxx 42 -3.511950 3.512650 1 U dyy + 44 -3.511950 3.512650 1 U dzz 3 -3.006822 3.007421 1 U s + 38 -2.117659 2.118080 1 U dzz 36 -2.117659 2.118080 1 U dyy + 33 -2.117659 2.118080 1 U dxx 27 -1.101838 1.102058 1 U dxx - Vector 107 Occ=0.000000D+00 E=-2.391394D-01 - MO Center= -6.3D-08, -4.0D-12, -1.3D-09, r^2= 3.6D+00 + Vector 107 Occ=0.000000D+00 E=-2.391380D-01 + MO Center= -5.9D-11, -9.7D-13, 2.2D-09, r^2= 3.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 -15.672509 0.000000 1 U px 91 15.672509 0.000000 1 U pz - 16 0.000000 15.672509 1 U py 65 7.332800 0.000000 1 U fxxx - 68 7.332800 0.000000 1 U fxyy 70 7.332800 0.000000 1 U fxzz - 146 -7.332800 0.000000 1 U fyyz 148 -7.332800 0.000000 1 U fzzz - 141 -7.332800 0.000000 1 U fxxz 73 0.000000 -7.332800 1 U fyzz + 89 -14.575750 5.836403 1 U px 17 -14.575750 5.836403 1 U pz + 90 -5.836403 -14.575750 1 U py 144 6.819655 -2.730717 1 U fxzz + 142 6.819655 -2.730717 1 U fxyy 139 6.819655 -2.730717 1 U fxxx + 72 6.819655 -2.730717 1 U fyyz 67 6.819655 -2.730717 1 U fxxz + 74 6.819655 -2.730717 1 U fzzz 147 2.730717 6.819655 1 U fyzz - Vector 108 Occ=0.000000D+00 E=-2.391394D-01 - MO Center= -6.6D-10, -1.5D-12, 3.3D-09, r^2= 4.0D-01 + Vector 108 Occ=0.000000D+00 E=-2.391380D-01 + MO Center= 2.7D-09, -1.1D-12, 6.0D-11, r^2= 3.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 5.100075 14.819472 1 U px 17 5.100075 14.819472 1 U pz - 90 -14.819472 5.100075 1 U py 139 -2.386206 -6.933684 1 U fxxx - 142 -2.386206 -6.933684 1 U fxyy 144 -2.386206 -6.933684 1 U fxzz - 72 -2.386206 -6.933684 1 U fyyz 74 -2.386206 -6.933684 1 U fzzz - 67 -2.386206 -6.933684 1 U fxxz 147 6.933684 -2.386206 1 U fyzz + 91 -15.700831 0.000000 1 U pz 15 15.700831 0.000000 1 U px + 16 0.000000 -15.700831 1 U py 146 7.346055 0.000000 1 U fyyz + 141 7.346055 0.000000 1 U fxxz 148 7.346055 0.000000 1 U fzzz + 70 -7.346055 0.000000 1 U fxzz 68 -7.346055 0.000000 1 U fxyy + 65 -7.346055 0.000000 1 U fxxx 73 0.000000 7.346055 1 U fyzz - Vector 109 Occ=0.000000D+00 E=-2.109038D-01 - MO Center= 6.7D-08, 1.7D-10, -1.8D-08, r^2= 1.9D+01 + Vector 109 Occ=0.000000D+00 E=-2.109022D-01 + MO Center= 4.3D-13, 6.3D-19, -4.3D-13, r^2= 4.7D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -75.237997 -22.334736 1 U s 3 22.485995 6.675068 1 U s - 38 20.935777 6.214879 1 U dzz 36 20.935777 6.214879 1 U dyy - 33 20.935777 6.214879 1 U dxx 5 -13.025089 -3.866556 1 U s - 39 10.548861 3.131477 1 U dxx 42 10.548861 3.131477 1 U dyy - 44 10.548861 3.131477 1 U dzz 27 4.817412 1.430070 1 U dxx + 78 -78.483074 -0.000584 1 U s 77 23.455819 0.000175 1 U s + 110 21.838752 0.000162 1 U dyy 112 21.838752 0.000162 1 U dzz + 107 21.838752 0.000162 1 U dxx 79 -13.586869 -0.000101 1 U s + 118 11.003842 0.000082 1 U dzz 113 11.003842 0.000082 1 U dxx + 116 11.003842 0.000082 1 U dyy 101 5.025196 0.000037 1 U dxx - Vector 110 Occ=0.000000D+00 E=-2.109038D-01 - MO Center= 1.0D-12, -2.0D-19, 3.4D-12, r^2= 5.2D-08 + Vector 110 Occ=0.000000D+00 E=-2.109022D-01 + MO Center= -2.8D-09, 5.1D-12, -1.4D-09, r^2= 1.0D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 78.483098 -0.000705 1 U s 77 -23.455842 0.000211 1 U s - 112 -21.838761 0.000196 1 U dzz 110 -21.838761 0.000196 1 U dyy - 107 -21.838761 0.000196 1 U dxx 79 13.586876 -0.000122 1 U s - 113 -11.003845 0.000099 1 U dxx 116 -11.003845 0.000099 1 U dyy - 118 -11.003845 0.000099 1 U dzz 101 -5.025193 0.000045 1 U dxx + 4 55.494558 -55.497270 1 U s 3 -16.585363 16.586174 1 U s + 36 -15.441952 15.442707 1 U dyy 38 -15.441952 15.442707 1 U dzz + 33 -15.441952 15.442707 1 U dxx 5 9.607132 -9.607602 1 U s + 44 -7.780701 7.781081 1 U dzz 39 -7.780701 7.781081 1 U dxx + 42 -7.780701 7.781081 1 U dyy 27 -3.553263 3.553437 1 U dxx - Vector 111 Occ=0.000000D+00 E=-1.239468D-01 - MO Center= 1.4D-10, 7.1D-11, -8.8D-11, r^2= 2.1D-01 + Vector 111 Occ=0.000000D+00 E=-1.239457D-01 + MO Center= -3.0D-11, -4.4D-12, 2.0D-11, r^2= 3.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 2.150163 20.796557 1 U py 89 4.542094 16.848433 1 U px - 91 -16.741642 0.000000 1 U pz 17 -2.575457 -13.749462 1 U pz - 66 -0.954135 -9.228476 1 U fxxy 71 -0.954135 -9.228476 1 U fyyy - 73 -0.954135 -9.228476 1 U fyzz 139 -2.015555 -7.476495 1 U fxxx - 142 -2.015555 -7.476495 1 U fxyy 144 -2.015555 -7.476495 1 U fxzz + 89 -17.811099 -8.970593 1 U px 91 -18.483112 0.000000 1 U pz + 15 -15.904512 1.711053 1 U px 17 12.028047 0.678999 1 U pz + 90 -8.291594 5.783052 1 U py 142 7.903681 3.980704 1 U fxyy + 144 7.903681 3.980704 1 U fxzz 139 7.903681 3.980704 1 U fxxx + 146 8.201887 0.000000 1 U fyyz 148 8.201887 0.000000 1 U fzzz - Vector 112 Occ=0.000000D+00 E=-1.239468D-01 - MO Center= 2.6D-09, -2.2D-10, -4.7D-10, r^2= 2.4D+00 + Vector 112 Occ=0.000000D+00 E=-1.239457D-01 + MO Center= -2.4D-10, -8.0D-11, -2.4D-10, r^2= 5.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 20.789400 -1.661389 1 U py 15 -17.418287 -1.404820 1 U px - 17 3.092324 16.460818 1 U pz 91 -14.038952 0.000000 1 U pz - 140 -9.225300 0.737241 1 U fxxy 145 -9.225300 0.737241 1 U fyyy - 147 -9.225300 0.737241 1 U fyzz 65 7.729368 0.623389 1 U fxxx - 68 7.729368 0.623389 1 U fxyy 70 7.729368 0.623389 1 U fxzz + 15 -18.160347 5.833291 1 U px 17 -18.062300 -1.755445 1 U pz + 89 16.670385 4.199247 1 U px 91 -14.399681 0.000000 1 U pz + 68 8.058660 -2.588525 1 U fxyy 70 8.058660 -2.588525 1 U fxzz + 65 8.058660 -2.588525 1 U fxxx 72 8.015151 0.778979 1 U fyyz + 74 8.015151 0.778979 1 U fzzz 67 8.015151 0.778979 1 U fxxz - Vector 113 Occ=0.000000D+00 E=-1.239468D-01 - MO Center= 2.9D-10, -1.0D-10, 1.0D-10, r^2= 3.5D-01 + Vector 113 Occ=0.000000D+00 E=-1.239457D-01 + MO Center= 1.7D-11, -2.7D-12, -6.2D-11, r^2= 2.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 1.117477 21.631039 1 U px 16 2.092497 -18.085043 1 U py - 17 -2.197268 -14.389379 1 U pz 91 12.052485 0.000000 1 U pz - 139 -0.495881 -9.598778 1 U fxxx 142 -0.495881 -9.598778 1 U fxyy - 144 -0.495881 -9.598778 1 U fxzz 73 -0.928546 8.025241 1 U fyzz - 66 -0.928546 8.025241 1 U fxxy 71 -0.928546 8.025241 1 U fyyy + 90 17.640795 -20.183819 1 U py 17 16.242725 7.235064 1 U pz + 147 -7.828108 8.956576 1 U fyzz 140 -7.828108 8.956576 1 U fxxy + 145 -7.828108 8.956576 1 U fyyy 89 3.941094 10.405731 1 U px + 72 -7.207714 -3.210562 1 U fyyz 67 -7.207714 -3.210562 1 U fxxz + 74 -7.207714 -3.210562 1 U fzzz 91 -7.824971 0.000000 1 U pz - Vector 114 Occ=0.000000D+00 E=-1.239468D-01 - MO Center= 3.6D-09, 3.3D-10, 2.8D-10, r^2= 3.6D+00 + Vector 114 Occ=0.000000D+00 E=-1.239457D-01 + MO Center= -5.0D-11, -3.2D-11, 2.4D-11, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 21.521042 -2.094184 1 U px 90 17.609410 -4.755775 1 U py - 91 14.563989 0.000000 1 U pz 17 1.838655 11.970061 1 U pz - 65 -9.549966 0.929295 1 U fxxx 68 -9.549966 0.929295 1 U fxyy - 70 -9.549966 0.929295 1 U fxzz 147 -7.814179 2.110376 1 U fyzz - 140 -7.814179 2.110376 1 U fxxy 145 -7.814179 2.110376 1 U fyyy + 16 7.485985 26.667414 1 U py 91 -14.984656 0.000000 1 U pz + 15 11.682758 -7.485985 1 U px 73 -3.321908 -11.833673 1 U fyzz + 66 -3.321908 -11.833673 1 U fxxy 71 -3.321908 -11.833673 1 U fyyy + 141 6.649446 0.000000 1 U fxxz 146 6.649446 0.000000 1 U fyyz + 148 6.649446 0.000000 1 U fzzz 17 -5.960980 -2.928751 1 U pz - Vector 115 Occ=0.000000D+00 E= 6.481619D-01 - MO Center= -4.0D-08, 2.2D-10, 1.0D-09, r^2= 1.8D+00 + Vector 115 Occ=0.000000D+00 E= 6.481622D-01 + MO Center= 2.6D-11, 1.3D-11, 1.1D-09, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 29.675845 1 U py 91 29.675845 0.000000 1 U pz - 15 -29.675845 0.000000 1 U px 66 0.000000 -11.989743 1 U fxxy - 71 0.000000 -11.989743 1 U fyyy 73 0.000000 -11.989743 1 U fyzz - 141 -11.989743 0.000000 1 U fxxz 148 -11.989743 0.000000 1 U fzzz - 146 -11.989743 0.000000 1 U fyyz 68 11.989743 0.000000 1 U fxyy + 89 -23.445317 -18.262818 1 U px 17 -23.445317 -18.262818 1 U pz + 90 18.262818 -23.445317 1 U py 144 9.472463 7.378611 1 U fxzz + 142 9.472463 7.378611 1 U fxyy 139 9.472463 7.378611 1 U fxxx + 72 9.472463 7.378611 1 U fyyz 67 9.472463 7.378611 1 U fxxz + 74 9.472463 7.378611 1 U fzzz 147 -7.378611 9.472463 1 U fyzz --------------------------------------------- @@ -8558,7 +8562,7 @@ task sodft energy = 0.0929 (Exact = 0.0000) - Task times cpu: 16.8s wall: 16.8s + Task times cpu: 5.0s wall: 5.1s NWChem Input Module @@ -8667,40 +8671,40 @@ task sodft energy Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 U 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - Time prior to 1st pass: 105.0 + Time prior to 1st pass: 59.7 - Grid_pts file = ./u_sodft_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/u_sodft_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 68 Max. recs in file = 560267 + Max. records in memory = 18 Max. recs in file = 111194 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.26 12256342 - Stack Space remaining (MW): 13.06 13061188 + Heap Space remaining (MW): 16.15 16147592 + Stack Space remaining (MW): 16.34 16337988 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -43.6648599652 -4.37D+01 7.62D-02 7.34D+00 107.7 + d= 0,ls=0.0,diis 1 -43.6648599703 -4.37D+01 7.62D-02 7.34D+00 61.0 7.62D-02 7.34D+00 - d= 0,ls=0.0,diis 2 -44.5492633844 -8.84D-01 9.06D-03 1.08D-01 110.4 + d= 0,ls=0.0,diis 2 -44.5492633936 -8.84D-01 9.06D-03 1.08D-01 62.2 9.06D-03 1.08D-01 - d= 0,ls=0.0,diis 3 -44.5659194123 -1.67D-02 7.83D-04 9.41D-04 113.1 + d= 0,ls=0.0,diis 3 -44.5659194214 -1.67D-02 7.83D-04 9.41D-04 63.4 7.83D-04 9.41D-04 - d= 0,ls=0.0,diis 4 -44.5660771703 -1.58D-04 6.03D-06 3.23D-08 115.8 + d= 0,ls=0.0,diis 4 -44.5660771794 -1.58D-04 6.03D-06 3.23D-08 64.6 6.03D-06 3.23D-08 - d= 0,ls=0.0,diis 5 -44.5660774511 -2.81D-07 1.75D-06 1.25D-09 118.5 + d= 0,ls=0.0,diis 5 -44.5660774511 -2.72D-07 1.75D-06 1.25D-09 66.3 1.75D-06 1.25D-09 - Total DFT energy = -44.566077451214 - One electron energy = -58.793445450426 - Coulomb energy = 17.929608456056 - Exchange-Corr. energy = -3.702240456843 + Total DFT energy = -44.566077451213 + One electron energy = -58.793445453678 + Coulomb energy = 17.929608462923 + Exchange-Corr. energy = -3.702240460459 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 7.999999999999 - Total iterative time = 16.2s + Total iterative time = 7.8s @@ -8708,1141 +8712,1141 @@ task sodft energy ------------------------------------ Vector 2 Occ=1.000000D+00 E=-4.305132D+00 - MO Center= -1.4D-13, 1.6D-16, -4.7D-13, r^2= 3.9D-07 + MO Center= -3.3D-15, -3.6D-19, 3.3D-15, r^2= 1.1D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 76 1.295746 0.000000 1 U s 75 0.905714 0.000000 1 U s - 77 0.408753 0.000000 1 U s + 76 1.295747 0.000000 1 U s 75 0.905714 0.000000 1 U s + 77 0.408751 0.000000 1 U s Vector 3 Occ=1.000000D+00 E=-3.632641D+00 - MO Center= 4.8D-12, -2.3D-15, -3.4D-12, r^2= 2.6D-03 + MO Center= -5.4D-14, -9.8D-15, -6.6D-13, r^2= 6.4D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 0.699643 -0.042739 1 U py 17 -0.042739 -0.699643 1 U pz - 89 -0.042739 -0.699643 1 U px 84 -0.626745 0.038286 1 U py - 11 0.038286 0.626745 1 U pz 83 0.038286 0.626745 1 U px - 147 -0.277179 0.016932 1 U fyzz 145 -0.277179 0.016932 1 U fyyy - 140 -0.277179 0.016932 1 U fxxy 74 0.016932 0.277179 1 U fzzz + 90 0.693839 -0.116031 1 U py 89 -0.116031 -0.693839 1 U px + 17 -0.116031 -0.693839 1 U pz 84 -0.621546 0.103942 1 U py + 83 0.103942 0.621546 1 U px 11 0.103942 0.621546 1 U pz + 147 -0.274879 0.045968 1 U fyzz 145 -0.274879 0.045968 1 U fyyy + 140 -0.274879 0.045968 1 U fxxy 144 0.045968 0.274879 1 U fxzz Vector 4 Occ=1.000000D+00 E=-3.632641D+00 - MO Center= 5.3D-10, -3.9D-12, -1.2D-12, r^2= 2.3D-01 + MO Center= -2.3D-11, -3.5D-13, -3.1D-13, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 -0.700947 1 U py 91 -0.700947 0.000000 1 U pz - 15 0.700947 0.000000 1 U px 10 0.000000 0.627913 1 U py - 85 0.627913 0.000000 1 U pz 9 -0.627913 0.000000 1 U px - 73 0.000000 0.277695 1 U fyzz 71 0.000000 0.277695 1 U fyyy - 66 0.000000 0.277695 1 U fxxy 148 0.277695 0.000000 1 U fzzz + 16 0.000000 -0.703474 1 U py 91 -0.703474 0.000000 1 U pz + 15 0.703474 0.000000 1 U px 10 0.000000 0.630177 1 U py + 9 -0.630177 0.000000 1 U px 85 0.630177 0.000000 1 U pz + 73 0.000000 0.278696 1 U fyzz 71 0.000000 0.278696 1 U fyyy + 66 0.000000 0.278696 1 U fxxy 141 0.278696 0.000000 1 U fxxz Vector 5 Occ=1.000000D+00 E=-2.976284D+00 - MO Center= -1.5D-10, -1.5D-11, 1.7D-11, r^2= 1.5D-01 + MO Center= -1.1D-13, -9.3D-14, -6.3D-14, r^2= 9.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 85 -0.382853 0.000000 1 U pz 84 -0.365104 0.050883 1 U py - 83 -0.081777 -0.343946 1 U px 88 -0.290165 0.000000 1 U pz - 87 -0.276713 0.038565 1 U py 9 -0.275910 0.025804 1 U px - 86 -0.061979 -0.260677 1 U px 91 -0.251826 0.000000 1 U pz - 90 -0.240151 0.033469 1 U py 89 -0.053790 -0.226234 1 U px + 85 -0.380200 0.000000 1 U pz 83 0.195045 0.292349 1 U px + 84 0.187258 -0.292935 1 U py 88 -0.288154 0.000000 1 U pz + 86 0.147825 0.221572 1 U px 87 0.141924 -0.222016 1 U py + 91 -0.250081 0.000000 1 U pz 89 0.128293 0.192296 1 U px + 90 0.123171 -0.192681 1 U py 10 0.089066 0.194735 1 U py Vector 6 Occ=1.000000D+00 E=-2.976284D+00 - MO Center= -7.3D-11, 2.1D-10, 2.0D-10, r^2= 4.2D-01 + MO Center= -3.5D-13, -2.6D-13, -3.8D-13, r^2= 3.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 11 -0.315939 0.216237 1 U pz 10 -0.330027 0.164219 1 U py - 9 0.126772 0.330027 1 U px 14 -0.239450 0.163886 1 U pz - 13 -0.250128 0.124462 1 U py 83 0.242270 -0.134539 1 U px - 12 0.096080 0.250128 1 U px 17 -0.207812 0.142232 1 U pz - 16 -0.217079 0.108017 1 U py 15 0.083385 0.217079 1 U px + 11 -0.259301 0.278352 1 U pz 9 -0.080930 -0.341802 1 U px + 10 0.341802 0.062751 1 U py 14 -0.196525 0.210963 1 U pz + 12 -0.061337 -0.259052 1 U px 13 0.259052 0.047559 1 U py + 17 -0.170558 0.183089 1 U pz 15 -0.053233 -0.224824 1 U px + 16 0.224824 0.041275 1 U py 84 0.081892 0.197924 1 U py Vector 7 Occ=1.000000D+00 E=-2.976284D+00 - MO Center= -1.0D-10, 1.0D-11, 2.4D-11, r^2= 9.3D-02 + MO Center= 4.7D-12, 3.3D-12, -1.5D-12, r^2= 1.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 85 0.417726 0.000000 1 U pz 84 -0.370034 0.073294 1 U py - 88 0.316595 0.000000 1 U pz 83 -0.022636 -0.287601 1 U px - 87 -0.280450 0.055550 1 U py 91 0.274764 0.000000 1 U pz - 90 -0.243394 0.048210 1 U py 86 -0.017156 -0.217973 1 U px - 9 0.215176 0.022831 1 U px 10 -0.022831 -0.202550 1 U py + 85 -0.400006 0.000000 1 U pz 83 -0.256756 -0.200863 1 U px + 84 -0.256412 0.197073 1 U py 88 -0.303165 0.000000 1 U pz + 91 -0.263108 0.000000 1 U pz 86 -0.194596 -0.152234 1 U px + 10 -0.141843 0.200982 1 U py 87 -0.194335 0.149362 1 U py + 9 -0.199024 0.141843 1 U px 89 -0.168884 -0.132120 1 U px Vector 8 Occ=1.000000D+00 E=-2.976284D+00 - MO Center= -1.4D-10, -8.0D-11, 1.3D-10, r^2= 2.5D-01 + MO Center= 2.7D-12, 1.8D-11, 1.7D-11, r^2= 3.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 11 -0.218695 -0.355902 1 U pz 10 0.131279 0.353642 1 U py - 14 -0.165750 -0.269739 1 U pz 9 0.256897 -0.131279 1 U px - 13 0.099496 0.268026 1 U py 17 -0.143849 -0.234099 1 U pz - 16 0.086350 0.232612 1 U py 12 0.194703 -0.099496 1 U px - 83 0.132104 0.171387 1 U px 84 -0.184515 0.086592 1 U py + 11 -0.292671 0.272371 1 U pz 9 -0.051131 0.322150 1 U px + 10 -0.322150 0.030308 1 U py 14 -0.221816 0.206430 1 U pz + 17 -0.192508 0.179155 1 U pz 12 -0.038752 0.244158 1 U px + 84 0.240728 0.050414 1 U py 13 -0.244158 0.022970 1 U py + 83 0.242257 -0.031643 1 U px 15 -0.033632 0.211898 1 U px Vector 9 Occ=0.000000D+00 E=-2.813814D+00 - MO Center= 7.9D-12, -2.9D-12, -2.8D-12, r^2= 2.2D-01 + MO Center= -5.7D-14, 4.3D-14, -7.5D-14, r^2= 9.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 -1.698300 -0.318439 1 U fxyz 46 0.093456 -1.039574 1 U fxxy - 121 -0.869550 -0.062067 1 U fxxz 48 -0.799908 -0.093456 1 U fxyy - 47 0.058351 -0.735089 1 U fxxz 124 -0.105571 0.712678 1 U fxzz - 50 -0.631935 -0.023186 1 U fxzz 52 -0.018616 0.565841 1 U fyyz - 122 0.207497 -0.476197 1 U fxyy 127 0.487014 0.052591 1 U fyzz + 123 -1.579000 0.572845 1 U fxyz 121 0.705899 0.539005 1 U fxxz + 50 0.688624 0.531402 1 U fxzz 49 -0.548434 -0.633907 1 U fxyz + 122 0.737312 0.200542 1 U fxyy 52 0.177341 0.739357 1 U fyyz + 127 0.751764 0.040015 1 U fyzz 120 -0.046839 -0.726005 1 U fxxy + 53 -0.531402 -0.144791 1 U fyzz 46 0.508593 0.196617 1 U fxxy Vector 10 Occ=0.000000D+00 E=-2.813814D+00 - MO Center= 1.1D-12, -4.5D-14, -4.1D-13, r^2= 6.1D-02 + MO Center= -7.9D-14, -5.7D-14, 5.4D-14, r^2= 1.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 -0.076997 1.726352 1 U fxyz 120 1.033512 0.145980 1 U fxxy - 47 0.137747 -0.860639 1 U fxxz 122 -0.091381 0.800265 1 U fxyy - 121 0.729093 0.110743 1 U fxxz 50 0.718110 0.059697 1 U fxzz - 124 -0.121415 0.620349 1 U fxzz 126 -0.555086 -0.110743 1 U fyyz - 48 -0.511158 0.093442 1 U fxyy 53 -0.059697 0.486102 1 U fyzz + 49 -0.504908 1.582259 1 U fxyz 47 -0.550436 -0.687967 1 U fxxz + 124 0.543190 0.671598 1 U fxzz 123 -0.670922 -0.523358 1 U fxyz + 48 -0.226833 -0.747138 1 U fxyy 126 0.739501 0.150286 1 U fyyz + 46 0.747138 0.016781 1 U fxxy 53 -0.074070 -0.741531 1 U fyzz + 127 -0.172486 -0.524437 1 U fyzz 120 0.221594 0.502698 1 U fxxy Vector 11 Occ=0.000000D+00 E=-2.813814D+00 - MO Center= 1.8D-13, -3.1D-14, -1.6D-13, r^2= 1.9D-02 + MO Center= -2.2D-13, -2.3D-13, -2.8D-13, r^2= 1.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 127 1.111684 -0.092808 1 U fyzz 52 0.038129 1.104835 1 U fyyz - 122 -0.329862 0.990499 1 U fxyy 124 0.165824 -1.011044 1 U fxzz - 49 0.366025 0.515560 1 U fxyz 120 0.459817 0.311608 1 U fxxy - 54 0.018254 -0.530682 1 U fzzz 125 -0.523833 -0.072933 1 U fyyy - 47 -0.092891 0.487210 1 U fxxz 123 0.426557 0.065255 1 U fxyz + 124 -0.923301 0.233249 1 U fxzz 127 0.098560 -0.941286 1 U fyzz + 47 0.687338 -0.458031 1 U fxxz 52 0.711102 0.357014 1 U fyyz + 46 -0.606764 -0.477232 1 U fxxy 48 -0.467554 0.606764 1 U fxyy + 120 0.575786 0.233397 1 U fxxy 122 0.232749 0.542114 1 U fxyy + 121 -0.360591 0.432381 1 U fxxz 126 0.331555 -0.432381 1 U fyyz Vector 12 Occ=0.000000D+00 E=-2.813814D+00 - MO Center= 1.6D-12, 5.3D-13, 5.5D-13, r^2= 1.6D-01 + MO Center= -2.7D-13, -1.1D-13, -2.0D-13, r^2= 1.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 53 0.130906 -1.107902 1 U fyzz 126 1.103011 0.076029 1 U fyyz - 48 -1.001294 0.295534 1 U fxyy 50 1.015965 -0.130906 1 U fxzz - 123 0.502469 0.383280 1 U fxyz 46 -0.295534 -0.470327 1 U fxxy - 128 -0.530967 0.000000 1 U fzzz 51 0.054876 0.526076 1 U fyyy - 121 0.489888 -0.076029 1 U fxxz 49 -0.050951 -0.428587 1 U fxyz + 50 -0.946950 -0.163054 1 U fxzz 53 0.163054 0.933093 1 U fyzz + 121 -0.726687 -0.403339 1 U fxxz 126 -0.683346 0.403339 1 U fyyz + 120 0.556950 -0.529670 1 U fxxy 122 0.522128 0.558834 1 U fxyy + 46 0.557800 -0.272303 1 U fxxy 48 0.197707 -0.557800 1 U fxyy + 47 -0.382359 -0.400127 1 U fxxz 52 0.359734 0.405778 1 U fyyz Vector 13 Occ=0.000000D+00 E=-2.813814D+00 - MO Center= 4.4D-12, -1.3D-12, -1.5D-12, r^2= 2.1D-01 + MO Center= -2.4D-13, -2.3D-13, -2.0D-13, r^2= 1.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 1.512814 -0.755359 1 U fxyz 127 -0.654819 0.721580 1 U fyzz - 121 -0.817966 0.419976 1 U fxxz 52 -0.651036 -0.590450 1 U fyyz - 46 -0.407262 -0.604429 1 U fxxy 50 -0.654138 0.213166 1 U fxzz - 120 0.599191 -0.268725 1 U fxxy 48 -0.412658 0.407262 1 U fxyy - 122 0.047230 0.516279 1 U fxyy 126 0.242654 -0.419976 1 U fyyz + 123 -1.604376 -0.434076 1 U fxyz 50 -0.589378 0.525311 1 U fxzz + 48 0.493414 -0.567975 1 U fxyy 47 0.449410 0.510305 1 U fxxz + 53 -0.525311 0.426688 1 U fyzz 120 -0.400633 0.539245 1 U fxxy + 52 0.238198 -0.624685 1 U fyyz 126 -0.394699 -0.511090 1 U fyyz + 121 -0.367350 0.511090 1 U fxxz 127 -0.396951 -0.485362 1 U fyzz Vector 14 Occ=0.000000D+00 E=-2.813814D+00 - MO Center= 1.4D-12, 9.2D-14, 1.4D-13, r^2= 6.7D-02 + MO Center= -3.5D-13, -3.2D-13, -3.3D-13, r^2= 1.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 -1.151932 -1.237808 1 U fxyz 53 -0.360270 -0.905280 1 U fyzz - 47 -0.618837 -0.680165 1 U fxxz 126 0.816649 -0.324710 1 U fyyz - 120 0.593335 -0.423321 1 U fxxy 124 0.537909 0.429052 1 U fxzz - 46 0.466952 0.461762 1 U fxxy 122 0.243710 0.526073 1 U fxyy - 48 0.225291 -0.466952 1 U fxyy 52 0.080003 0.478378 1 U fyyz + 49 1.517461 -0.727884 1 U fxyz 124 -0.675955 -0.427023 1 U fxzz + 122 0.597942 0.482588 1 U fxyy 127 -0.586502 -0.322423 1 U fyzz + 126 0.352246 0.565086 1 U fyyz 121 0.344581 -0.565086 1 U fxxz + 46 0.484743 0.448914 1 U fxxy 52 0.296419 -0.567981 1 U fyyz + 47 0.452365 0.448371 1 U fxxz 53 0.302628 -0.550619 1 U fyzz Vector 15 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 1.2D-11, -4.3D-12, -3.9D-12, r^2= 2.5D-01 + MO Center= 1.7D-14, -2.1D-14, 7.8D-16, r^2= 1.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 1.308626 0.837203 1 U fxyz 121 -0.949989 -0.141441 1 U fxxz - 120 -0.884402 -0.305702 1 U fxxy 48 0.682933 0.395155 1 U fxyy - 50 0.703133 0.353704 1 U fxzz 46 0.607418 -0.436077 1 U fxxy - 47 0.567233 -0.436836 1 U fxxz 123 0.424525 0.493712 1 U fxyz - 45 -0.462022 -0.249620 1 U fxxx 127 0.471485 0.046817 1 U fyzz + 123 -1.675302 0.021137 1 U fxyz 52 -0.657837 -0.492917 1 U fyyz + 46 -0.607816 -0.522793 1 U fxxy 50 -0.653225 -0.438739 1 U fxzz + 127 0.653220 -0.436374 1 U fyzz 121 0.642657 -0.398913 1 U fxxz + 122 0.633520 -0.387163 1 U fxyy 48 0.533362 0.229835 1 U fxyy + 49 0.320608 0.442926 1 U fxyz 47 0.439532 0.262404 1 U fxxz Vector 16 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 1.6D-12, -3.1D-13, -6.8D-13, r^2= 3.4D-02 + MO Center= -1.7D-14, 5.0D-15, 9.6D-15, r^2= 1.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 -0.134756 1.547464 1 U fxyz 47 -0.467228 0.838988 1 U fxxz - 46 -0.297199 0.887487 1 U fxxy 122 -0.103460 0.782375 1 U fxyy - 124 -0.148423 0.772684 1 U fxzz 120 -0.716072 0.215346 1 U fxxy - 121 -0.692332 0.183084 1 U fxxz 49 -0.132606 -0.637610 1 U fxyz - 119 0.083961 -0.518353 1 U fxxx 53 0.250462 -0.402029 1 U fyzz + 49 -1.279726 -0.994955 1 U fxyz 126 0.866968 0.027742 1 U fyyz + 53 0.234231 0.775911 1 U fyzz 120 0.797249 -0.060799 1 U fxxy + 48 0.279838 0.705945 1 U fxyy 124 0.746369 0.050997 1 U fxzz + 47 0.248892 0.690860 1 U fxxz 122 -0.558277 -0.157386 1 U fxyy + 123 -0.523946 0.182114 1 U fxyz 121 -0.543723 -0.027742 1 U fxxz Vector 17 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 1.1D-12, -2.3D-12, -8.8D-13, r^2= 1.1D-01 + MO Center= -3.0D-13, -3.0D-14, -3.3D-13, r^2= 1.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 -0.500942 -1.274125 1 U fxyz 122 -0.989300 0.825343 1 U fxyy - 124 1.185297 -0.438699 1 U fxzz 120 -0.574872 -0.352237 1 U fxxy - 53 -0.513706 0.294738 1 U fyzz 47 0.548235 -0.188227 1 U fxxz - 123 0.324244 -0.423887 1 U fxyz 50 -0.062919 0.513706 1 U fxzz - 52 0.446492 -0.239765 1 U fyyz 48 -0.130261 -0.433529 1 U fxyy + 49 -0.860539 0.707201 1 U fxyz 126 -0.729550 0.485245 1 U fyyz + 120 0.701654 0.385474 1 U fxxy 122 0.739074 -0.271385 1 U fxyy + 50 0.680096 0.377039 1 U fxzz 127 -0.571977 0.412270 1 U fyzz + 47 0.697653 0.088201 1 U fxxz 123 -0.216414 -0.604788 1 U fxyz + 121 -0.377702 -0.485245 1 U fxxz 53 -0.377039 -0.427156 1 U fyzz Vector 18 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 5.5D-12, 8.2D-13, -5.4D-13, r^2= 2.6D-01 + MO Center= -3.6D-13, -2.6D-13, -1.6D-13, r^2= 1.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 0.043029 1.368387 1 U fxyz 48 1.234944 0.367524 1 U fxyy - 50 -1.261851 0.065198 1 U fxzz 46 0.389039 -0.550750 1 U fxxy - 127 -0.588547 -0.068011 1 U fyzz 121 0.577658 -0.043684 1 U fxxz - 49 -0.465043 -0.261597 1 U fxyz 124 -0.260716 -0.446900 1 U fxzz - 126 0.504856 0.043684 1 U fyyz 122 0.051442 0.449968 1 U fxyy + 123 0.561807 0.931543 1 U fxyz 52 -0.538411 -0.725589 1 U fyyz + 48 0.644088 0.495072 1 U fxyy 46 0.775976 -0.178317 1 U fxxy + 124 -0.759062 0.164524 1 U fxzz 53 -0.403308 -0.591765 1 U fyzz + 121 -0.663049 -0.122404 1 U fxxz 49 -0.373130 0.555282 1 U fxyz + 127 0.539024 -0.260770 1 U fyzz 47 -0.481421 0.351089 1 U fxxz Vector 19 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 5.5D-13, -1.0D-13, -1.1D-13, r^2= 4.4D-02 + MO Center= -3.0D-13, -2.2D-13, -4.1D-13, r^2= 1.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 52 0.325051 1.294997 1 U fyyz 127 -1.143953 0.519355 1 U fyzz - 123 -0.599071 -0.758467 1 U fxyz 54 -0.196591 -0.545909 1 U fzzz - 125 0.531231 -0.195806 1 U fyyy 124 0.070418 0.493776 1 U fxzz - 49 0.302089 0.388606 1 U fxyz 53 0.209821 0.411730 1 U fyzz - 120 -0.449741 0.068065 1 U fxxy 47 0.264721 0.342731 1 U fxxz + 122 0.587426 0.735626 1 U fxyy 120 -0.735233 0.585315 1 U fxxy + 52 -0.859347 -0.332653 1 U fyyz 127 0.332260 -0.857236 1 U fyzz + 121 -0.904868 0.148514 1 U fxxz 50 0.900493 -0.155087 1 U fxzz + 47 0.331866 -0.418388 1 U fxxz 124 0.329755 -0.418781 1 U fxzz + 46 -0.015499 0.456931 1 U fxxy 48 -0.452556 -0.008926 1 U fxyy Vector 20 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 2.8D-12, 1.4D-13, 4.2D-14, r^2= 7.8D-02 + MO Center= -3.0D-13, -2.7D-13, -1.3D-13, r^2= 1.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 126 -1.328603 0.132853 1 U fyyz 53 0.101310 -1.252276 1 U fyzz - 49 -0.916327 -0.306705 1 U fxyz 128 0.580278 0.000000 1 U fzzz - 51 -0.004366 0.566143 1 U fyyy 50 0.488558 -0.101310 1 U fxzz - 123 -0.468326 -0.152654 1 U fxyz 127 -0.458344 -0.058077 1 U fyzz - 46 -0.088213 -0.446154 1 U fxxy 121 -0.412231 -0.132853 1 U fxxz + 124 -0.405680 -0.840999 1 U fxzz 46 0.076406 -0.926522 1 U fxxy + 47 -0.394558 -0.839608 1 U fxxz 48 0.925057 0.048610 1 U fxyy + 53 -0.530063 0.752821 1 U fyzz 126 0.751356 0.502266 1 U fyyz + 50 -0.140158 0.530063 1 U fxzz 121 0.141623 -0.502266 1 U fxxz + 122 0.290235 0.364124 1 U fxyy 120 -0.362733 0.279113 1 U fxxy Vector 21 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 1.0D-12, -7.5D-13, -5.3D-13, r^2= 4.2D-02 + MO Center= -2.7D-13, -1.9D-13, -2.7D-13, r^2= 1.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 -0.829238 -1.220594 1 U fxyz 121 0.974008 -0.162574 1 U fxxz - 46 -0.292763 -0.883315 1 U fxxy 127 0.875238 -0.115732 1 U fyzz - 52 -0.386641 -0.775564 1 U fyyz 122 0.481949 0.508965 1 U fxyy - 120 -0.608639 0.211040 1 U fxxy 124 -0.073137 0.616142 1 U fxzz - 49 0.199347 0.541818 1 U fxyz 47 0.197772 0.516468 1 U fxxz + 123 1.866123 0.209179 1 U fxyz 50 -0.555796 0.543163 1 U fxzz + 53 -0.543163 0.534688 1 U fyzz 126 0.639278 -0.389898 1 U fyyz + 122 0.629082 -0.300889 1 U fxyy 49 -0.270646 0.624811 1 U fxyz + 46 0.511039 0.351930 1 U fxxy 121 0.451206 0.389898 1 U fxxz + 47 0.529679 0.185771 1 U fxxz 120 0.436212 0.316676 1 U fxxy Vector 22 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 6.7D-12, -1.3D-12, -9.6D-13, r^2= 2.0D-01 + MO Center= -5.2D-13, -6.3D-13, -5.2D-13, r^2= 2.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 1.474851 -0.048958 1 U fxyz 47 -0.442324 -0.882850 1 U fxxz - 120 -0.886330 0.283732 1 U fxxy 53 -0.421963 -0.775633 1 U fyzz - 126 -0.854621 0.144337 1 U fyyz 48 -0.695074 -0.089761 1 U fxyy - 46 0.187865 0.616086 1 U fxxy 50 -0.454796 0.421963 1 U fxzz - 123 0.555252 -0.157977 1 U fxyz 121 0.533784 -0.144337 1 U fxxz + 49 1.664426 -0.913324 1 U fxyz 124 0.742489 0.303055 1 U fxzz + 127 0.711530 0.300368 1 U fyzz 52 0.757030 0.120683 1 U fyyz + 48 0.673032 0.039710 1 U fxyy 123 0.468102 0.473342 1 U fxyz + 120 -0.347456 0.503437 1 U fxxy 47 0.285827 -0.529158 1 U fxxz + 121 -0.421526 0.354458 1 U fxxz 46 0.273761 -0.436361 1 U fxxy Vector 23 Occ=0.000000D+00 E=-2.105833D+00 - MO Center= -2.2D-12, 1.7D-12, 2.5D-12, r^2= 3.1D-01 + MO Center= 1.2D-12, 8.5D-13, 1.3D-12, r^2= 4.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 0.099092 0.478903 1 U dyz 102 -0.377117 -0.052264 1 U dxy - 99 0.075496 0.364867 1 U dyz 29 0.081581 0.329009 1 U dxz - 96 -0.287319 -0.039819 1 U dxy 103 0.276423 -0.023086 1 U dxz - 23 0.062155 0.250666 1 U dxz 32 0.251776 -0.040726 1 U dzz - 101 0.009772 0.235376 1 U dxx 30 -0.227128 0.058366 1 U dyy + 29 0.502833 -0.043701 1 U dxz 23 0.383099 -0.033295 1 U dxz + 31 0.232806 -0.280289 1 U dyz 102 0.276508 0.222544 1 U dxy + 25 0.177371 -0.213547 1 U dyz 96 0.210666 0.169552 1 U dxy + 106 -0.261041 -0.063035 1 U dzz 105 -0.128288 0.235807 1 U dyz + 101 0.241793 -0.106736 1 U dxx 28 0.165330 -0.139112 1 U dxy Vector 24 Occ=0.000000D+00 E=-2.105833D+00 - MO Center= -2.0D-11, 2.6D-12, 4.0D-12, r^2= 4.6D-01 + MO Center= 9.0D-13, 9.1D-13, 9.7D-13, r^2= 4.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 0.443698 0.205976 1 U dyz 28 0.035319 -0.378937 1 U dxy - 25 0.338045 0.156929 1 U dyz 103 -0.301503 -0.154638 1 U dxz - 22 0.026909 -0.288705 1 U dxy 29 -0.085673 0.263891 1 U dxz - 97 -0.229710 -0.117815 1 U dxz 106 0.097216 -0.235863 1 U dzz - 27 0.226814 0.063319 1 U dxx 104 -0.108760 0.207835 1 U dyy + 103 0.454418 -0.033249 1 U dxz 105 0.281676 0.215160 1 U dyz + 97 0.346212 -0.025332 1 U dxz 28 -0.248426 0.239258 1 U dxy + 31 0.199544 0.250136 1 U dyz 102 0.235844 0.134022 1 U dxy + 99 0.214603 0.163926 1 U dyz 22 -0.189271 0.182286 1 U dxy + 32 0.223192 -0.104975 1 U dzz 25 0.152029 0.190574 1 U dyz Vector 25 Occ=0.000000D+00 E=-2.105833D+00 - MO Center= -1.2D-11, 1.8D-12, -1.4D-12, r^2= 2.8D-01 + MO Center= 5.1D-13, 8.2D-14, 2.0D-13, r^2= 3.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 102 0.211752 0.409161 1 U dxy 29 0.390534 -0.145932 1 U dxz - 105 -0.330703 0.234948 1 U dyz 96 0.161330 0.311732 1 U dxy - 23 0.297541 -0.111183 1 U dxz 99 -0.251957 0.179002 1 U dyz - 101 0.266565 -0.119228 1 U dxx 103 0.127480 0.216215 1 U dxz - 95 0.203091 -0.090838 1 U dxx 32 0.120809 0.182306 1 U dzz + 29 0.355528 0.173082 1 U dxz 102 -0.357195 0.085209 1 U dxy + 28 -0.321578 0.137917 1 U dxy 105 0.335631 -0.068434 1 U dyz + 31 -0.184113 -0.270319 1 U dyz 23 0.270870 0.131868 1 U dxz + 96 -0.272140 0.064919 1 U dxy 22 -0.245004 0.105076 1 U dxy + 99 0.255711 -0.052139 1 U dyz 25 -0.140272 -0.205951 1 U dyz Vector 26 Occ=0.000000D+00 E=-2.105833D+00 - MO Center= -2.3D-11, 1.0D-11, 6.9D-12, r^2= 5.0D-01 + MO Center= 1.9D-13, 4.4D-13, 1.3D-13, r^2= 2.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 28 -0.177116 -0.425443 1 U dxy 103 -0.363046 0.205137 1 U dxz - 31 -0.392461 0.102061 1 U dyz 22 -0.134941 -0.324137 1 U dxy - 97 -0.276598 0.156290 1 U dxz 25 -0.299009 0.077759 1 U dyz - 27 0.262830 -0.127418 1 U dxx 29 -0.083521 -0.236589 1 U dxz - 21 0.200245 -0.097077 1 U dxx 106 0.061861 0.209683 1 U dzz + 103 -0.084396 -0.445166 1 U dxz 28 0.200833 -0.316593 1 U dxy + 97 -0.064300 -0.339164 1 U dxz 105 0.244334 0.232197 1 U dyz + 102 -0.180756 0.248105 1 U dxy 31 -0.130771 0.263489 1 U dyz + 22 0.153011 -0.241206 1 U dxy 99 0.186153 0.176906 1 U dyz + 27 0.133663 0.215333 1 U dxx 32 0.049267 -0.229833 1 U dzz Vector 27 Occ=0.000000D+00 E=-1.988793D+00 - MO Center= -7.4D-12, 3.5D-12, 3.5D-12, r^2= 2.4D-01 + MO Center= 5.7D-13, 6.9D-13, 3.9D-13, r^2= 3.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 -0.241533 0.555257 1 U dyz 103 -0.285743 -0.230779 1 U dxz - 28 -0.255733 0.253929 1 U dxy 99 -0.138371 0.318099 1 U dyz - 102 0.335067 0.045384 1 U dxy 29 0.246719 -0.220469 1 U dxz - 101 -0.146051 0.277768 1 U dxx 97 -0.163698 -0.132210 1 U dxz - 22 -0.146506 0.145472 1 U dxy 96 0.191955 0.026000 1 U dxy + 103 0.157356 0.489049 1 U dxz 28 0.395914 -0.192290 1 U dxy + 105 0.367217 0.104331 1 U dyz 31 0.182601 -0.334357 1 U dyz + 102 -0.010716 0.329397 1 U dxy 29 0.057633 -0.293563 1 U dxz + 97 0.090147 0.280169 1 U dxz 22 0.226813 -0.110160 1 U dxy + 101 -0.193515 0.141423 1 U dxx 99 0.210373 0.059769 1 U dyz Vector 28 Occ=0.000000D+00 E=-1.988793D+00 - MO Center= -1.6D-11, 3.7D-12, 3.8D-12, r^2= 4.9D-01 + MO Center= 8.5D-13, 6.8D-13, 9.2D-13, r^2= 4.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 -0.359791 -0.487359 1 U dyz 29 -0.226961 0.288997 1 U dxz - 102 0.306235 0.190250 1 U dxy 25 -0.206119 -0.279201 1 U dyz - 28 0.316215 -0.119063 1 U dxy 103 -0.289687 -0.159524 1 U dxz - 27 -0.204375 -0.237870 1 U dxx 23 -0.130023 0.165562 1 U dxz - 96 0.175437 0.108992 1 U dxy 22 0.181155 -0.068209 1 U dxy + 29 0.500167 -0.228997 1 U dxz 102 -0.161949 -0.435868 1 U dxy + 105 -0.024964 -0.362299 1 U dyz 31 0.340188 0.086058 1 U dyz + 23 0.286538 -0.131189 1 U dxz 28 0.110803 -0.281934 1 U dxy + 103 0.180540 -0.242345 1 U dxz 96 -0.092778 -0.249703 1 U dxy + 106 0.207055 0.055596 1 U dzz 99 -0.014301 -0.207556 1 U dyz Vector 29 Occ=0.000000D+00 E=-1.988793D+00 - MO Center= -5.7D-12, 6.4D-12, 2.5D-12, r^2= 4.1D-01 + MO Center= 3.6D-13, 4.8D-14, 4.2D-13, r^2= 3.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 103 0.310453 -0.307392 1 U dxz 32 -0.260766 0.294922 1 U dzz - 28 -0.177323 -0.331812 1 U dxy 30 0.271446 -0.229887 1 U dyy - 105 0.282451 0.211079 1 U dyz 97 0.177854 -0.176101 1 U dxz - 26 -0.149389 0.168956 1 U dzz 102 -0.203065 0.094434 1 U dxy - 31 -0.195449 -0.095611 1 U dyz 22 -0.101586 -0.190090 1 U dxy + 31 0.289541 0.429647 1 U dyz 29 -0.341083 -0.307698 1 U dxz + 106 -0.385365 -0.009078 1 U dzz 102 -0.319748 -0.123069 1 U dxy + 25 0.165874 0.246138 1 U dyz 28 0.256106 -0.134864 1 U dxy + 23 -0.195402 -0.176275 1 U dxz 103 0.132015 0.217555 1 U dxz + 101 0.232076 -0.006025 1 U dxx 100 -0.220770 -0.005201 1 U dzz Vector 30 Occ=0.000000D+00 E=-1.988793D+00 - MO Center= -9.0D-12, 4.6D-13, -1.4D-12, r^2= 3.5D-01 + MO Center= 2.1D-13, 2.3D-13, 6.3D-13, r^2= 6.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 0.434522 -0.047409 1 U dxz 106 0.393305 -0.016529 1 U dzz - 102 -0.146006 -0.346973 1 U dxy 104 -0.349531 0.065828 1 U dyy - 31 0.014351 -0.352089 1 U dyz 23 0.248931 -0.027160 1 U dxz - 100 0.225319 -0.009469 1 U dzz 28 -0.201206 0.098204 1 U dxy - 105 0.049061 -0.211866 1 U dyz 96 -0.083645 -0.198776 1 U dxy + 105 -0.196917 0.392741 1 U dyz 103 0.285589 -0.270998 1 U dxz + 28 -0.375311 0.075269 1 U dxy 31 0.256459 0.257190 1 U dyz + 32 -0.339165 0.037040 1 U dzz 29 0.167512 -0.273089 1 U dxz + 99 -0.112811 0.224996 1 U dyz 97 0.163610 -0.155251 1 U dxz + 22 -0.215010 0.043120 1 U dxy 25 0.146922 0.147340 1 U dyz Vector 31 Occ=0.000000D+00 E=-1.988793D+00 - MO Center= -1.2D-11, 2.7D-12, 2.9D-12, r^2= 3.0D-01 + MO Center= 8.1D-14, 5.0D-13, 3.8D-13, r^2= 2.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 -0.372432 -0.263220 1 U dyz 28 -0.365463 -0.221466 1 U dxy - 103 0.226482 -0.347500 1 U dxz 29 -0.342693 -0.156674 1 U dxz - 101 0.321937 0.179588 1 U dxx 102 0.202502 -0.301181 1 U dxy - 99 -0.213361 -0.150795 1 U dyz 22 -0.209368 -0.126875 1 U dxy - 97 0.129748 -0.199078 1 U dxz 23 -0.196323 -0.089756 1 U dxz + 102 -0.432443 -0.148177 1 U dxy 105 0.304814 0.284419 1 U dyz + 104 -0.089583 0.324938 1 U dyy 101 0.043161 -0.303736 1 U dxx + 32 -0.210341 0.197519 1 U dzz 96 -0.247740 -0.084888 1 U dxy + 30 0.223194 -0.125350 1 U dyy 99 0.174623 0.162939 1 U dyz + 31 -0.217434 -0.030988 1 U dyz 98 -0.051321 0.186152 1 U dyy Vector 32 Occ=0.000000D+00 E=-1.988793D+00 - MO Center= -2.7D-11, 9.7D-12, 9.4D-12, r^2= 7.0D-01 + MO Center= 9.9D-13, 7.5D-13, 1.8D-13, r^2= 5.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 0.429488 -0.152725 1 U dyz 102 -0.411342 0.114484 1 U dxy - 29 -0.124109 -0.395463 1 U dxz 103 -0.372495 0.058286 1 U dxz - 27 -0.358676 0.086016 1 U dxx 28 -0.113746 -0.344857 1 U dxy - 25 0.246047 -0.087494 1 U dyz 96 -0.235652 0.065586 1 U dxy - 23 -0.071100 -0.226555 1 U dxz 97 -0.213397 0.033391 1 U dxz + 28 -0.202139 0.405437 1 U dxy 27 0.347499 0.228176 1 U dxx + 103 0.289561 0.254212 1 U dxz 30 -0.318703 -0.138928 1 U dyy + 102 -0.297869 -0.086756 1 U dxy 22 -0.115802 0.232269 1 U dxy + 105 0.075717 -0.231968 1 U dyz 21 0.199077 0.130718 1 U dxx + 97 0.165885 0.145634 1 U dxz 24 -0.182580 -0.079590 1 U dyy Vector 33 Occ=0.000000D+00 E=-1.827829D+00 - MO Center= -1.2D-09, -6.0D-10, 3.0D-10, r^2= 2.1D+00 + MO Center= 9.3D-11, -4.8D-11, 2.1D-11, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 2 -0.966490 -0.284777 1 U s 1 -0.801381 -0.236127 1 U s - 3 -0.574427 -0.169255 1 U s 30 0.501218 0.147684 1 U dyy - 32 0.501218 0.147684 1 U dzz 27 0.501218 0.147684 1 U dxx - 4 -0.300195 -0.088453 1 U s 33 0.185571 0.054679 1 U dxx - 36 0.185571 0.054679 1 U dyy 38 0.185571 0.054679 1 U dzz + 2 -0.713453 0.711438 1 U s 1 -0.591570 0.589900 1 U s + 3 -0.424033 0.422836 1 U s 27 0.369993 -0.368948 1 U dxx + 32 0.369993 -0.368948 1 U dzz 30 0.369993 -0.368948 1 U dyy + 4 -0.221602 0.220977 1 U s 36 0.136987 -0.136600 1 U dyy + 33 0.136987 -0.136600 1 U dxx 38 0.136987 -0.136600 1 U dzz Vector 34 Occ=0.000000D+00 E=-1.827829D+00 - MO Center= -2.0D-12, -5.8D-15, -6.6D-12, r^2= 8.9D-06 + MO Center= -7.9D-13, -2.5D-15, 8.0D-13, r^2= 7.3D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 76 -1.007571 0.001549 1 U s 75 -0.835444 0.001284 1 U s - 77 -0.598843 0.000921 1 U s 104 0.522522 -0.000803 1 U dyy - 106 0.522522 -0.000803 1 U dzz 101 0.522522 -0.000803 1 U dxx - 78 -0.312955 0.000481 1 U s 107 0.193459 -0.000297 1 U dxx - 112 0.193459 -0.000297 1 U dzz 110 0.193459 -0.000297 1 U dyy + 76 -1.007550 -0.000668 1 U s 75 -0.835426 -0.000554 1 U s + 77 -0.598827 -0.000397 1 U s 106 0.522511 0.000347 1 U dzz + 101 0.522511 0.000347 1 U dxx 104 0.522511 0.000347 1 U dyy + 78 -0.312951 -0.000208 1 U s 107 0.193456 0.000128 1 U dxx + 112 0.193456 0.000128 1 U dzz 110 0.193456 0.000128 1 U dyy Vector 35 Occ=0.000000D+00 E=-1.609205D+00 - MO Center= 2.8D-11, -2.1D-12, -5.3D-10, r^2= 4.8D-01 + MO Center= -3.0D-13, -1.5D-14, -2.9D-12, r^2= 1.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 0.887490 -0.988970 1 U py 17 -0.988970 -0.887490 1 U pz - 89 -0.988970 -0.887490 1 U px 84 -0.454017 0.505932 1 U py - 11 0.505932 0.454017 1 U pz 83 0.505932 0.454017 1 U px - 87 0.361027 -0.402308 1 U py 14 -0.402308 -0.361027 1 U pz - 86 -0.402308 -0.361027 1 U px 147 -0.316712 0.352926 1 U fyzz + 17 0.189165 -1.315148 1 U pz 89 0.189165 -1.315148 1 U px + 90 1.315148 0.189165 1 U py 11 -0.096772 0.672795 1 U pz + 83 -0.096772 0.672795 1 U px 84 -0.672795 -0.096772 1 U py + 14 0.076951 -0.534995 1 U pz 86 0.076951 -0.534995 1 U px + 87 0.534995 0.076951 1 U py 74 -0.067506 0.469326 1 U fzzz Vector 36 Occ=0.000000D+00 E=-1.609205D+00 - MO Center= 3.1D-09, -1.2D-11, -1.8D-12, r^2= 8.6D-01 + MO Center= -1.3D-10, -6.5D-13, -3.9D-13, r^2= 8.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 1.328797 1 U py 91 1.328797 0.000000 1 U pz - 15 -1.328797 0.000000 1 U px 10 0.000000 -0.679778 1 U py - 85 -0.679778 0.000000 1 U pz 9 0.679778 0.000000 1 U px - 13 0.000000 0.540548 1 U py 88 0.540548 0.000000 1 U pz - 12 -0.540548 0.000000 1 U px 73 0.000000 -0.474197 1 U fyzz + 91 -1.328682 0.000000 1 U pz 15 1.328682 0.000000 1 U px + 16 0.000000 -1.328682 1 U py 85 0.679719 0.000000 1 U pz + 9 -0.679719 0.000000 1 U px 10 0.000000 0.679719 1 U py + 88 -0.540501 0.000000 1 U pz 12 0.540501 0.000000 1 U px + 13 0.000000 -0.540501 1 U py 141 0.474156 0.000000 1 U fxxz Vector 37 Occ=0.000000D+00 E=-1.415306D+00 - MO Center= -1.1D-09, 2.0D-10, 3.6D-11, r^2= 8.8D-01 + MO Center= 5.7D-13, 6.4D-13, 5.6D-13, r^2= 2.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 -0.009016 0.549870 1 U pz 15 0.518144 0.088316 1 U px - 16 -0.088316 0.501410 1 U py 11 0.007364 -0.449115 1 U pz - 9 -0.423202 -0.072134 1 U px 10 0.072134 -0.409534 1 U py - 89 0.091159 -0.356861 1 U px 83 -0.074456 0.291471 1 U px - 90 0.193009 -0.082143 1 U py 84 -0.157643 0.067092 1 U py + 89 0.485254 0.278713 1 U px 16 0.115026 0.500293 1 U py + 83 -0.396337 -0.227642 1 U px 17 -0.215420 -0.364120 1 U pz + 10 -0.093949 -0.408620 1 U py 91 -0.398009 0.000000 1 U pz + 11 0.175946 0.297399 1 U pz 85 0.325078 0.000000 1 U pz + 90 -0.085408 -0.269834 1 U py 84 0.069757 0.220390 1 U py Vector 38 Occ=0.000000D+00 E=-1.415306D+00 - MO Center= -4.7D-10, -9.5D-11, 1.4D-11, r^2= 4.3D-01 + MO Center= 8.2D-14, 4.6D-12, 3.9D-12, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 0.548813 0.000000 1 U pz 89 0.079928 0.520371 1 U px - 90 0.503626 -0.080216 1 U py 85 -0.448251 0.000000 1 U pz - 83 -0.065282 -0.425021 1 U px 84 -0.411344 0.065517 1 U py - 15 0.357915 -0.085419 1 U px 9 -0.292333 0.069767 1 U px - 16 0.085419 -0.190897 1 U py 10 -0.069767 0.155918 1 U py + 15 0.453241 0.295271 1 U px 90 -0.504427 0.128854 1 U py + 9 -0.370189 -0.241165 1 U px 84 0.411996 -0.105243 1 U py + 91 0.418024 0.000000 1 U pz 17 -0.196306 -0.354034 1 U pz + 85 -0.341425 0.000000 1 U pz 11 0.160335 0.289161 1 U pz + 16 -0.295271 0.035217 1 U py 10 0.241165 -0.028764 1 U py Vector 39 Occ=0.000000D+00 E=-1.415306D+00 - MO Center= -9.2D-10, -1.0D-10, 3.6D-10, r^2= 8.1D-01 + MO Center= 6.8D-12, -5.2D-12, 2.3D-11, r^2= 5.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 0.178494 0.585884 1 U pz 11 -0.145788 -0.478529 1 U pz - 15 -0.467300 0.058771 1 U px 16 -0.058771 -0.440102 1 U py - 90 0.419430 -0.047547 1 U py 9 0.381674 -0.048002 1 U px - 10 0.048002 0.359460 1 U py 84 -0.342576 0.038835 1 U py - 89 -0.130947 -0.166454 1 U px 57 0.054041 0.177383 1 U fxxz + 89 0.270061 0.495030 1 U px 16 0.119159 -0.480202 1 U py + 83 -0.220575 -0.404321 1 U px 17 -0.382386 -0.216074 1 U pz + 10 -0.097325 0.392210 1 U py 91 0.385459 0.000000 1 U pz + 11 0.312318 0.176480 1 U pz 85 -0.314828 0.000000 1 U pz + 90 0.278956 0.112326 1 U py 84 -0.227841 -0.091743 1 U py Vector 40 Occ=0.000000D+00 E=-1.415306D+00 - MO Center= -1.7D-10, 6.6D-11, -5.7D-12, r^2= 1.4D-01 + MO Center= 9.4D-11, 5.3D-11, 6.1D-11, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 0.613482 0.000000 1 U pz 85 -0.501070 0.000000 1 U pz - 89 -0.079794 -0.463163 1 U px 90 -0.437207 0.071893 1 U py - 16 -0.076611 -0.415467 1 U py 83 0.065173 0.378295 1 U px - 84 0.357096 -0.058719 1 U py 10 0.062573 0.339339 1 U py - 15 0.198015 0.076611 1 U px 131 0.185739 0.000000 1 U fxxz + 15 -0.511758 0.277861 1 U px 90 -0.156292 0.461050 1 U py + 9 0.417984 -0.226946 1 U px 91 -0.443678 0.000000 1 U pz + 84 0.127653 -0.376567 1 U py 17 -0.323920 -0.194644 1 U pz + 85 0.362378 0.000000 1 U pz 11 0.264565 0.158977 1 U pz + 16 -0.277861 -0.068081 1 U py 10 0.226946 0.055606 1 U py Vector 41 Occ=0.000000D+00 E=-1.130444D+00 - MO Center= -7.7D-11, -1.6D-11, 4.5D-11, r^2= 2.0D-01 + MO Center= 6.7D-12, 1.1D-11, 1.1D-11, r^2= 4.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 0.760838 1.274242 1 U fxyz 136 -0.788921 0.378483 1 U fyyz - 63 0.303561 0.772415 1 U fyzz 130 -0.725371 0.227221 1 U fxxy - 57 0.282904 0.564773 1 U fxxz 123 -0.311262 -0.521297 1 U fxyz - 132 -0.102854 -0.569621 1 U fxyy 131 0.356067 -0.378483 1 U fxxz - 143 0.251696 0.421537 1 U fxyz 134 -0.279740 -0.397987 1 U fxzz + 133 1.267415 0.156840 1 U fxyz 132 0.532493 0.720781 1 U fxyy + 130 0.669710 -0.541269 1 U fxxy 131 0.247987 -0.727039 1 U fxxz + 136 0.185145 0.727039 1 U fyyz 60 0.332691 -0.544299 1 U fxzz + 63 0.544299 -0.244819 1 U fyzz 59 0.425940 -0.411746 1 U fxyz + 123 -0.518504 -0.064164 1 U fxyz 143 0.419277 0.051885 1 U fxyz Vector 42 Occ=0.000000D+00 E=-1.130444D+00 - MO Center= -7.0D-10, 1.5D-10, 1.2D-10, r^2= 1.2D+00 + MO Center= 3.0D-11, 3.3D-11, 2.7D-11, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 -1.459440 0.192640 1 U fxyz 62 0.198614 0.868458 1 U fyyz - 137 0.808321 -0.248547 1 U fyzz 56 0.274301 0.706213 1 U fxxy - 131 0.611972 -0.130777 1 U fxxz 49 0.597062 -0.078810 1 U fxyz - 58 0.509310 -0.274301 1 U fxyy 57 0.081188 -0.506208 1 U fxxz - 69 -0.482803 0.063728 1 U fxyz 60 0.479329 -0.029508 1 U fxzz + 59 -0.283611 -1.210033 1 U fxyz 58 -0.791871 -0.424662 1 U fxyy + 56 0.424662 -0.702448 1 U fxxy 62 -0.795540 -0.190698 1 U fyyz + 137 -0.241669 0.649463 1 U fyzz 57 0.604311 -0.285256 1 U fxxz + 133 -0.290854 0.505856 1 U fxyz 134 -0.394491 0.392936 1 U fxzz + 49 0.116026 0.495029 1 U fxyz 69 -0.093822 -0.400295 1 U fxyz Vector 43 Occ=0.000000D+00 E=-1.130444D+00 - MO Center= -1.6D-10, 7.5D-12, 1.5D-10, r^2= 9.2D-01 + MO Center= 2.3D-11, 9.7D-12, 2.2D-11, r^2= 9.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 132 -0.926755 -0.374526 1 U fxyy 134 0.980222 0.107993 1 U fxzz - 59 -0.189346 0.748428 1 U fxyz 62 -0.727230 -0.230709 1 U fyyz - 137 -0.141864 0.745052 1 U fyzz 130 -0.312062 0.495436 1 U fxxy - 57 -0.566726 0.043316 1 U fxxz 135 0.151309 -0.413496 1 U fyyy - 64 0.431319 0.062464 1 U fzzz 122 0.379139 0.153220 1 U fxyy + 131 -0.697358 0.191160 1 U fxxz 132 0.145784 0.687134 1 U fxyy + 60 -0.652438 0.202251 1 U fxzz 137 0.235676 -0.621362 1 U fyzz + 133 -0.628937 -0.166579 1 U fxyz 62 0.457291 0.450828 1 U fyyz + 130 0.617795 0.169055 1 U fxxy 134 -0.637996 -0.041678 1 U fxzz + 57 0.487227 -0.242812 1 U fxxz 56 0.235526 -0.454262 1 U fxxy Vector 44 Occ=0.000000D+00 E=-1.130444D+00 - MO Center= -4.6D-10, 1.0D-10, 9.8D-11, r^2= 1.2D+00 + MO Center= 2.2D-11, 1.8D-11, 1.4D-11, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 58 -0.967096 0.239407 1 U fxyy 60 0.983849 0.037869 1 U fxzz - 136 0.764894 -0.130295 1 U fyyz 63 -0.037869 -0.770478 1 U fyzz - 133 0.071244 0.747470 1 U fxyz 56 -0.239407 -0.528515 1 U fxxy - 131 0.550851 0.130295 1 U fxxz 61 0.092425 0.432998 1 U fyyy - 138 -0.438582 0.000000 1 U fzzz 48 0.395643 -0.097942 1 U fxyy + 63 0.064945 0.804596 1 U fyzz 136 -0.701142 0.277578 1 U fyyz + 134 0.578406 0.348457 1 U fxzz 57 -0.569974 -0.353349 1 U fxxz + 58 0.320319 -0.572956 1 U fxyy 60 -0.630681 -0.064945 1 U fxzz + 59 -0.625893 -0.015731 1 U fxyz 56 0.572956 -0.038500 1 U fxxy + 131 -0.375316 -0.277578 1 U fxxz 137 0.114347 0.431773 1 U fyzz Vector 45 Occ=0.000000D+00 E=-1.130444D+00 - MO Center= -2.3D-10, 8.6D-11, 4.7D-11, r^2= 4.4D-01 + MO Center= 3.7D-12, -3.7D-13, 7.3D-12, r^2= 5.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 0.920421 -1.004600 1 U fxyz 130 -0.588968 -0.602277 1 U fxxy - 57 -0.589065 0.542436 1 U fxxz 136 0.576849 0.303091 1 U fyyz - 132 0.494470 -0.393930 1 U fxyy 63 0.305321 -0.542649 1 U fyzz - 134 0.399037 -0.454623 1 U fxzz 123 -0.376548 0.410986 1 U fxyz - 131 -0.339015 -0.303091 1 U fxxz 143 0.304488 -0.332336 1 U fxyz + 133 1.387193 -0.023083 1 U fxyz 131 -0.404807 -0.520558 1 U fxxz + 60 -0.442587 -0.485662 1 U fxzz 137 -0.512144 -0.400221 1 U fyzz + 130 -0.157062 0.610535 1 U fxxy 63 0.485662 0.346121 1 U fyzz + 132 -0.457794 -0.380697 1 U fxyy 59 -0.027879 0.577168 1 U fxyz + 123 -0.567506 0.009443 1 U fxyz 136 -0.186724 0.520558 1 U fyyz Vector 46 Occ=0.000000D+00 E=-1.130444D+00 - MO Center= -6.7D-10, 2.3D-10, 1.2D-10, r^2= 1.3D+00 + MO Center= 1.9D-12, 1.2D-12, -1.7D-12, r^2= 8.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 -1.325528 0.321459 1 U fxyz 56 -0.244375 -0.806711 1 U fxxy - 131 -0.760378 0.253804 1 U fxxz 62 -0.011999 0.645828 1 U fyyz - 58 -0.583111 0.244375 1 U fxyy 137 0.616958 -0.006013 1 U fyzz - 60 -0.592206 0.129259 1 U fxzz 49 0.542278 -0.131510 1 U fxyz - 57 -0.102600 -0.445426 1 U fxxz 69 -0.438503 0.106343 1 U fxyz + 59 -0.887615 1.124280 1 U fxyz 57 -0.253263 -0.684494 1 U fxxz + 134 0.193732 0.690232 1 U fxzz 56 0.614310 0.211271 1 U fxxy + 58 -0.031533 -0.614310 1 U fxyy 63 -0.034459 -0.590211 1 U fyzz + 49 0.363126 -0.459947 1 U fxyz 133 -0.489945 -0.303986 1 U fxyz + 137 0.007628 -0.572101 1 U fyzz 62 0.537040 0.172541 1 U fyyz Vector 47 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -2.6D-10, 1.5D-10, 1.4D-10, r^2= 6.5D-01 + MO Center= 8.4D-12, 8.0D-12, 1.1D-11, r^2= 3.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 -1.289650 1.082404 1 U fxyz 123 0.566214 -0.475224 1 U fxyz - 132 0.458284 -0.523595 1 U fxyy 60 -0.480454 -0.484762 1 U fxzz - 143 -0.488211 0.409756 1 U fxyz 57 0.410058 -0.483248 1 U fxxz - 130 0.495751 0.193648 1 U fxxy 59 0.055687 0.529272 1 U fxyz - 63 0.484762 -0.190391 1 U fyzz 134 0.145422 -0.455405 1 U fxzz + 133 1.042178 -0.645427 1 U fxyz 59 -0.744313 -0.685287 1 U fxyz + 130 0.790116 0.180391 1 U fxxy 131 0.642754 0.246030 1 U fxxz + 62 -0.010712 -0.647405 1 U fyyz 58 -0.114161 -0.577606 1 U fxyy + 123 -0.457563 0.283371 1 U fxyz 143 0.394527 -0.244333 1 U fxyz + 134 0.252659 -0.379324 1 U fxzz 132 -0.162253 -0.417959 1 U fxyy Vector 48 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -5.4D-10, -4.5D-12, 9.4D-12, r^2= 1.1D+00 + MO Center= 1.2D-11, 1.4D-11, 1.5D-11, r^2= 6.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 1.165263 -1.220072 1 U fxyz 49 -0.511603 0.535667 1 U fxyz - 58 -0.549728 0.423363 1 U fxyy 134 0.454122 0.512107 1 U fxzz - 69 0.441123 -0.461872 1 U fxyz 131 0.504999 -0.380511 1 U fxxz - 133 -0.529307 -0.088478 1 U fxyz 56 0.158710 0.505489 1 U fxxy - 137 0.219948 -0.478479 1 U fyzz 60 -0.460759 0.115857 1 U fxzz + 59 -0.445520 1.163006 1 U fxyz 133 0.909301 0.529478 1 U fxyz + 56 0.336079 0.634916 1 U fxxy 136 0.712873 -0.058183 1 U fyyz + 132 0.704700 0.053972 1 U fxyy 57 0.394129 0.452756 1 U fxxz + 63 -0.396468 0.448134 1 U fyzz 49 0.195603 -0.510612 1 U fxyz + 69 -0.168656 0.440268 1 U fxyz 123 -0.399224 -0.232465 1 U fxyz Vector 49 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -1.3D-10, -3.0D-11, -3.1D-11, r^2= 4.2D-01 + MO Center= 2.5D-11, 2.8D-11, 2.7D-11, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 62 -0.163854 1.152614 1 U fyyz 137 -1.153259 -0.064902 1 U fyzz - 56 -0.257937 0.562509 1 U fxxy 131 -0.563208 0.064638 1 U fxxz - 52 0.071939 -0.506050 1 U fyyz 127 0.506333 0.028495 1 U fyzz - 58 -0.472630 -0.164748 1 U fxyy 60 0.473329 -0.157827 1 U fxzz - 72 -0.062029 0.436335 1 U fyyz 147 -0.436579 -0.024569 1 U fyzz + 60 0.706959 -0.665418 1 U fxzz 131 -0.601876 0.513919 1 U fxxz + 63 0.665418 0.275786 1 U fyzz 58 -0.619412 -0.214917 1 U fxyy + 56 -0.366416 0.514329 1 U fxxy 137 0.070325 -0.550569 1 U fyzz + 136 0.170703 -0.513919 1 U fyyz 130 0.031064 0.494276 1 U fxxy + 50 -0.310387 0.292148 1 U fxzz 62 -0.386453 -0.163469 1 U fyyz Vector 50 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -1.1D-11, 6.5D-12, 9.8D-12, r^2= 3.9D-02 + MO Center= 1.0D-11, 4.0D-12, 4.6D-12, r^2= 3.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 136 1.133231 -0.252906 1 U fyyz 63 0.161246 1.143831 1 U fyzz - 130 0.540082 -0.300244 1 U fxxy 57 -0.017209 0.569370 1 U fxxz - 126 -0.497540 0.111037 1 U fyyz 53 -0.070794 -0.502194 1 U fyzz - 134 -0.115430 0.492682 1 U fxzz 132 -0.202023 -0.463394 1 U fxyy - 146 0.428997 -0.095740 1 U fyyz 73 0.061042 0.433010 1 U fyzz + 134 0.472490 0.782002 1 U fxzz 137 0.828407 -0.003452 1 U fyzz + 57 0.436401 0.605905 1 U fxxz 132 -0.698273 -0.011875 1 U fxyy + 130 -0.164222 -0.662184 1 U fxxy 62 0.032637 -0.652310 1 U fyyz + 56 -0.034285 0.563336 1 U fxxy 63 0.116212 -0.418185 1 U fyzz + 58 -0.410829 -0.050619 1 U fxyy 124 -0.207445 -0.343334 1 U fxzz Vector 51 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -4.1D-10, 1.6D-10, 1.0D-10, r^2= 1.1D+00 + MO Center= 1.5D-12, 2.4D-13, 5.7D-12, r^2= 3.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 60 -0.935770 -0.037172 1 U fxzz 58 0.896249 -0.165321 1 U fxyy - 131 0.781783 0.067835 1 U fxxz 56 -0.134657 -0.742262 1 U fxxy - 62 0.082573 0.560143 1 U fyyz 137 -0.550865 0.094350 1 U fyzz - 50 0.410845 0.016320 1 U fxzz 48 -0.393494 0.072583 1 U fxyy - 132 0.343447 0.151008 1 U fxyy 130 -0.160286 0.331670 1 U fxxy + 133 0.747253 -0.208724 1 U fxyz 131 0.454418 0.497333 1 U fxxz + 136 0.451883 -0.497333 1 U fyyz 58 0.266750 -0.552361 1 U fxyy + 59 0.408341 -0.409921 1 U fxyz 63 0.123707 0.556245 1 U fyzz + 132 -0.490634 0.275068 1 U fxyy 130 -0.479239 -0.285674 1 U fxxy + 134 -0.093019 0.496690 1 U fxzz 62 -0.149783 0.445230 1 U fyyz Vector 52 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -1.5D-10, 4.7D-11, 1.6D-11, r^2= 2.9D-01 + MO Center= 1.6D-11, 9.3D-12, 8.1D-12, r^2= 9.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 134 0.163017 0.916268 1 U fxzz 132 0.046657 -0.907004 1 U fxyy - 57 0.173165 0.763020 1 U fxxz 130 0.753756 0.036508 1 U fxxy - 136 -0.572655 -0.008842 1 U fyyz 63 0.017278 -0.564551 1 U fyzz - 124 -0.071572 -0.402283 1 U fxzz 122 -0.020484 0.398216 1 U fxyy - 58 0.197539 0.318854 1 U fxyy 56 0.310417 -0.205643 1 U fxxy + 57 0.224362 0.692287 1 U fxxz 62 -0.607164 0.101195 1 U fyyz + 59 -0.387235 0.472518 1 U fxyz 133 0.544466 -0.208792 1 U fxyz + 136 -0.566940 -0.071682 1 U fyyz 58 0.430456 -0.366725 1 U fxyy + 60 0.522180 0.200551 1 U fxzz 56 -0.094492 -0.534852 1 U fxxy + 63 -0.200551 -0.462544 1 U fyzz 134 -0.011897 0.498669 1 U fxzz Vector 53 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -1.1D-10, 7.4D-11, -8.3D-12, r^2= 2.7D-01 + MO Center= 4.8D-14, -1.0D-12, 1.4D-12, r^2= 6.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 0.971359 -1.246775 1 U fxyz 123 -0.426470 0.547391 1 U fxyz - 56 0.455990 -0.477893 1 U fxxy 57 0.145625 -0.638049 1 U fxxz - 131 0.494894 0.396214 1 U fxxz 130 0.482380 0.396127 1 U fxxy - 132 0.284159 -0.554465 1 U fxyy 134 0.257593 -0.565964 1 U fxzz - 143 0.367719 -0.471981 1 U fxyz 136 -0.223803 -0.396214 1 U fyyz + 59 -0.365331 -1.414177 1 U fxyz 137 -0.642122 -0.272248 1 U fyzz + 49 0.160397 0.620887 1 U fxyz 132 -0.573255 -0.280064 1 U fxyy + 62 0.434840 0.459457 1 U fyyz 60 0.480573 0.388486 1 U fxzz + 131 -0.580196 -0.181610 1 U fxxz 56 0.463326 0.380632 1 U fxxy + 69 -0.138300 -0.535351 1 U fxyz 130 0.462730 0.133834 1 U fxxy Vector 54 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -5.6D-10, 1.7D-10, 1.7D-10, r^2= 1.3D+00 + MO Center= -2.4D-13, 1.3D-12, -7.5D-13, r^2= 4.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 0.835617 -1.340219 1 U fxyz 49 -0.366874 0.588417 1 U fxyz - 130 -0.292578 0.593282 1 U fxxy 131 -0.548198 0.358201 1 U fxxz - 57 -0.541862 -0.326643 1 U fxxz 58 0.427106 -0.457964 1 U fxyy - 56 -0.537436 -0.320749 1 U fxxy 60 0.441841 -0.437673 1 U fxzz - 69 0.316332 -0.507355 1 U fxyz 62 0.448301 0.077568 1 U fyyz + 133 1.377678 0.026740 1 U fxyz 134 -0.513458 -0.440695 1 U fxzz + 63 -0.351539 -0.572629 1 U fyzz 57 -0.326755 -0.567557 1 U fxxz + 136 -0.559259 -0.337300 1 U fyyz 58 -0.440002 -0.472540 1 U fxyy + 123 -0.604863 -0.011740 1 U fxyz 130 -0.434491 -0.321052 1 U fxxy + 143 0.521534 0.010123 1 U fxyz 56 0.216299 0.453372 1 U fxxy - Vector 55 Occ=0.000000D+00 E=-1.076535D+00 - MO Center= 4.5D-11, 9.3D-11, 9.8D-11, r^2= 1.4D+00 + Vector 55 Occ=0.000000D+00 E=-1.076534D+00 + MO Center= 3.0D-11, 2.0D-11, 1.9D-11, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 -0.114456 0.852072 1 U dxz 111 -0.014342 0.800351 1 U dyz - 34 -0.040400 -0.791887 1 U dxy 37 0.598466 -0.103642 1 U dyz - 36 -0.530746 0.008686 1 U dyy 112 0.003605 -0.483513 1 U dzz - 107 -0.110852 0.368559 1 U dxx 108 -0.253606 -0.218099 1 U dxy - 29 0.043568 -0.324342 1 U dxz 105 0.005459 -0.304655 1 U dyz + 34 0.567033 -0.628316 1 U dxy 37 -0.102324 -0.826091 1 U dyz + 109 -0.671382 -0.204786 1 U dxz 35 0.528622 -0.256512 1 U dxz + 33 0.433233 0.257273 1 U dxx 112 -0.451571 0.119612 1 U dzz + 110 0.374520 0.017288 1 U dyy 36 -0.195084 -0.309760 1 U dyy + 111 -0.362247 -0.043065 1 U dyz 108 0.154188 -0.297469 1 U dxy - Vector 56 Occ=0.000000D+00 E=-1.076535D+00 - MO Center= -1.3D-10, -8.6D-11, 6.3D-11, r^2= 1.4D+00 + Vector 56 Occ=0.000000D+00 E=-1.076534D+00 + MO Center= 5.5D-12, 3.6D-12, 3.2D-12, r^2= 2.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 -0.813869 -0.273961 1 U dxz 37 0.724824 0.341418 1 U dyz - 108 0.693033 0.386926 1 U dxy 111 0.357571 -0.490497 1 U dyz - 110 -0.242781 0.472619 1 U dyy 38 -0.434789 -0.210511 1 U dzz - 33 0.379080 0.063450 1 U dxx 34 -0.083610 -0.323372 1 U dxy - 103 0.309800 0.104284 1 U dxz 31 -0.275905 -0.129961 1 U dyz + 108 0.582353 -0.608255 1 U dxy 111 0.830263 0.044362 1 U dyz + 35 -0.242510 -0.656964 1 U dxz 109 0.226760 -0.543493 1 U dxz + 107 -0.283588 -0.413106 1 U dxx 38 0.090374 -0.457919 1 U dzz + 36 0.046012 0.372344 1 U dyy 37 -0.074611 -0.365745 1 U dyz + 110 0.324667 0.169247 1 U dyy 34 -0.286770 0.182398 1 U dxy - Vector 57 Occ=0.000000D+00 E=-1.076535D+00 - MO Center= -4.2D-10, 1.7D-12, 1.6D-10, r^2= 1.5D+00 + Vector 57 Occ=0.000000D+00 E=-1.076534D+00 + MO Center= -3.1D-12, -2.6D-13, -8.6D-12, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 0.917881 0.245914 1 U dxz 111 -0.752623 -0.042346 1 U dyz - 108 -0.034700 0.719372 1 U dxy 34 0.629215 0.078174 1 U dxy - 107 0.545751 0.093538 1 U dxx 36 0.040173 -0.460613 1 U dyy - 112 -0.372130 -0.152376 1 U dzz 29 -0.349392 -0.093607 1 U dxz - 23 -0.289635 -0.077597 1 U dxz 38 -0.002173 0.292011 1 U dzz + 37 -0.312594 0.778106 1 U dyz 34 0.737778 -0.395286 1 U dxy + 109 -0.032889 -0.704581 1 U dxz 35 -0.421309 -0.385566 1 U dxz + 33 0.142725 0.480787 1 U dxx 112 0.399805 0.232720 1 U dzz + 110 -0.378301 -0.079874 1 U dyy 108 0.072972 0.356798 1 U dxy + 111 -0.033197 0.362397 1 U dyz 36 -0.252561 -0.256992 1 U dyy - Vector 58 Occ=0.000000D+00 E=-1.076535D+00 - MO Center= -3.9D-10, 1.7D-10, 2.2D-10, r^2= 1.8D+00 + Vector 58 Occ=0.000000D+00 E=-1.076534D+00 + MO Center= -3.0D-12, 1.2D-12, 1.6D-12, r^2= 6.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 -0.937441 0.160715 1 U dxz 37 -0.752373 -0.026876 1 U dyz - 34 0.031391 -0.719972 1 U dxy 108 -0.632971 0.020032 1 U dxy - 33 0.552471 -0.043108 1 U dxx 110 0.002281 -0.461781 1 U dyy - 38 -0.384970 0.117607 1 U dzz 103 0.356838 -0.061176 1 U dxz - 97 0.295807 -0.050713 1 U dxz 112 -0.024595 0.290592 1 U dzz + 108 -0.791593 -0.284656 1 U dxy 111 0.421538 0.726043 1 U dyz + 35 0.059813 0.704455 1 U dxz 109 0.366796 -0.436003 1 U dxz + 107 -0.074948 0.498683 1 U dxx 38 0.364280 -0.285847 1 U dzz + 36 -0.361764 0.135691 1 U dyy 110 0.209708 -0.292911 1 U dyy + 34 0.014465 -0.359247 1 U dxy 37 -0.087138 -0.344468 1 U dyz - Vector 59 Occ=0.000000D+00 E=-1.045144D+00 - MO Center= 6.5D-12, 2.3D-11, 3.8D-12, r^2= 2.4D-01 + Vector 59 Occ=0.000000D+00 E=-1.045143D+00 + MO Center= 3.4D-11, 2.8D-11, 3.6D-11, r^2= 2.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.401617 -0.998288 1 U dyz 109 0.715408 -0.124365 1 U dxz - 108 -0.550275 0.399016 1 U dxy 34 -0.048706 -0.554283 1 U dxy - 107 -0.185817 -0.522101 1 U dxx 105 0.191544 0.476114 1 U dyz - 35 -0.027382 0.493927 1 U dxz 103 -0.341200 0.059314 1 U dxz - 112 -0.005231 0.335856 1 U dzz 102 0.262443 -0.190303 1 U dxy + 35 0.941563 -0.203529 1 U dxz 37 0.768622 0.416488 1 U dyz + 34 0.711250 -0.118927 1 U dxy 108 -0.187171 -0.650476 1 U dxy + 29 -0.449060 0.097069 1 U dxz 111 0.225402 -0.375588 1 U dyz + 31 -0.366579 -0.198636 1 U dyz 33 0.038121 -0.394744 1 U dxx + 112 0.262538 0.282547 1 U dzz 28 -0.339217 0.056720 1 U dxy - Vector 60 Occ=0.000000D+00 E=-1.045144D+00 - MO Center= -2.1D-10, -5.8D-11, 1.3D-10, r^2= 2.4D+00 + Vector 60 Occ=0.000000D+00 E=-1.045143D+00 + MO Center= 4.5D-12, 4.5D-12, 4.2D-12, r^2= 5.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 0.905583 0.582921 1 U dyz 35 0.256561 -0.679452 1 U dxz - 34 -0.495504 0.465256 1 U dxy 108 -0.535180 -0.151835 1 U dxy - 33 0.477292 0.280498 1 U dxx 31 -0.431900 -0.278013 1 U dyz - 109 0.489329 0.065493 1 U dxz 29 -0.122362 0.324051 1 U dxz - 38 -0.330189 -0.057695 1 U dzz 28 0.236321 -0.221895 1 U dxy + 109 -0.874492 -0.433237 1 U dxz 111 -0.845706 0.236520 1 U dyz + 108 -0.655864 -0.278709 1 U dxy 34 -0.329076 0.582151 1 U dxy + 103 0.417072 0.206624 1 U dxz 37 0.133560 0.433912 1 U dyz + 105 0.403343 -0.112804 1 U dyz 107 0.057295 -0.384054 1 U dxx + 38 0.318986 -0.206235 1 U dzz 102 0.312801 0.132925 1 U dxy - Vector 61 Occ=0.000000D+00 E=-1.045144D+00 - MO Center= -1.2D-10, -8.5D-11, 1.4D-11, r^2= 8.8D-01 + Vector 61 Occ=0.000000D+00 E=-1.045143D+00 + MO Center= 1.9D-11, 8.1D-12, 8.8D-12, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 -0.729286 -0.268897 1 U dxz 108 -0.012764 0.754475 1 U dxy - 112 -0.670425 -0.278112 1 U dzz 110 0.683019 0.150046 1 U dyy - 37 -0.287328 0.611564 1 U dyz 29 0.347819 0.128245 1 U dxz - 102 0.006088 -0.359832 1 U dxy 106 0.319746 0.132640 1 U dzz - 104 -0.325753 -0.071561 1 U dyy 31 0.137035 -0.291673 1 U dyz + 34 -0.254691 0.632417 1 U dxy 37 -0.222230 -0.627265 1 U dyz + 33 0.505583 0.321726 1 U dxx 112 0.547473 -0.107447 1 U dzz + 109 0.378750 0.388761 1 U dxz 35 0.467681 0.007336 1 U dxz + 110 -0.400354 0.231054 1 U dyy 36 -0.428845 -0.041596 1 U dyy + 28 0.121470 -0.301619 1 U dxy 31 0.105988 0.299162 1 U dyz - Vector 62 Occ=0.000000D+00 E=-1.045144D+00 - MO Center= 2.5D-10, -9.3D-11, 6.0D-11, r^2= 2.7D+00 + Vector 62 Occ=0.000000D+00 E=-1.045143D+00 + MO Center= -3.3D-12, -2.8D-13, -1.7D-12, r^2= 5.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 -0.753995 -0.186909 1 U dxz 34 -0.412779 0.630904 1 U dxy - 38 0.710968 0.146904 1 U dzz 36 -0.649423 -0.259839 1 U dyy - 111 0.106899 -0.667942 1 U dyz 103 0.359603 0.089143 1 U dxz - 28 0.196867 -0.300898 1 U dxy 32 -0.339083 -0.070063 1 U dzz - 30 0.309730 0.123925 1 U dyy 105 -0.050984 0.318562 1 U dyz + 111 0.605530 0.299066 1 U dyz 108 -0.633645 0.181347 1 U dxy + 107 -0.267144 -0.538286 1 U dxx 35 0.352942 0.442927 1 U dxz + 38 -0.164904 0.533428 1 U dzz 109 0.030742 -0.461326 1 U dxz + 36 0.269432 -0.375450 1 U dyy 110 -0.000233 0.430917 1 U dyy + 105 -0.288795 -0.142634 1 U dyz 102 0.302205 -0.086490 1 U dxy - Vector 63 Occ=0.000000D+00 E=-1.045144D+00 - MO Center= -6.3D-11, -2.0D-12, 3.7D-11, r^2= 3.9D-01 + Vector 63 Occ=0.000000D+00 E=-1.045143D+00 + MO Center= -5.3D-12, -2.1D-12, -4.3D-12, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.352868 -0.750301 1 U dyz 109 0.647784 -0.360961 1 U dxz - 34 -0.376211 -0.621438 1 U dxy 108 0.586183 -0.321358 1 U dxy - 107 0.349392 0.558438 1 U dxx 35 -0.377425 -0.530693 1 U dxz - 105 0.168294 0.357842 1 U dyz 103 -0.308948 0.172153 1 U dxz - 28 0.179427 0.296383 1 U dxy 112 -0.143460 -0.299917 1 U dzz + 37 0.739454 0.479451 1 U dyz 108 -0.824789 0.226166 1 U dxy + 109 0.704486 0.077125 1 U dxz 35 -0.334509 -0.511797 1 U dxz + 33 0.367261 0.238869 1 U dxx 112 -0.406980 0.113829 1 U dzz + 31 -0.352668 -0.228665 1 U dyz 102 0.393367 -0.107865 1 U dxy + 34 -0.400614 0.030037 1 U dxy 110 0.352808 0.042668 1 U dyy - Vector 64 Occ=0.000000D+00 E=-1.045144D+00 - MO Center= -4.2D-10, 1.6D-10, 1.5D-10, r^2= 2.5D+00 + Vector 64 Occ=0.000000D+00 E=-1.045143D+00 + MO Center= -9.1D-13, -1.6D-12, 5.3D-13, r^2= 2.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 0.806870 -0.188148 1 U dyz 35 -0.118437 -0.731425 1 U dxz - 108 -0.720149 0.090207 1 U dxy 34 -0.111444 -0.659245 1 U dxy - 33 -0.655210 0.072256 1 U dxx 109 -0.651175 0.033068 1 U dxz - 31 -0.384821 0.089734 1 U dyz 29 0.056486 0.348839 1 U dxz - 102 0.343461 -0.043023 1 U dxy 38 0.324874 -0.073453 1 U dzz + 111 -0.519343 -0.711934 1 U dyz 34 0.187935 -0.821640 1 U dxy + 35 0.117209 0.698478 1 U dxz 109 0.525846 0.314187 1 U dxz + 107 -0.260254 -0.359066 1 U dxx 38 0.093044 -0.416765 1 U dzz + 105 0.247691 0.339543 1 U dyz 108 -0.019655 0.403299 1 U dxy + 28 -0.089632 0.391865 1 U dxy 36 0.054853 0.353639 1 U dyy - Vector 65 Occ=0.000000D+00 E=-1.012502D+00 - MO Center= -1.0D-08, 4.4D-10, 2.9D-09, r^2= 6.0D+00 + Vector 65 Occ=0.000000D+00 E=-1.012501D+00 + MO Center= 4.0D-10, 2.7D-11, 2.1D-10, r^2= 3.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -2.719020 -0.800164 1 U s 32 0.727905 0.214211 1 U dzz - 30 0.727905 0.214211 1 U dyy 27 0.727905 0.214211 1 U dxx - 2 -0.632710 -0.186196 1 U s 1 -0.587819 -0.172986 1 U s - 33 0.307305 0.090435 1 U dxx 36 0.307305 0.090435 1 U dyy - 38 0.307305 0.090435 1 U dzz 3 0.280917 0.082669 1 U s + 4 2.004505 -2.003739 1 U s 27 -0.536626 0.536421 1 U dxx + 32 -0.536626 0.536421 1 U dzz 30 -0.536626 0.536421 1 U dyy + 2 0.466446 -0.466268 1 U s 1 0.433351 -0.433186 1 U s + 36 -0.226548 0.226461 1 U dyy 38 -0.226548 0.226461 1 U dzz + 33 -0.226548 0.226461 1 U dxx 3 -0.207094 0.207014 1 U s - Vector 66 Occ=0.000000D+00 E=-1.012502D+00 - MO Center= -4.3D-12, -3.4D-15, -1.4D-11, r^2= 1.7D-05 + Vector 66 Occ=0.000000D+00 E=-1.012501D+00 + MO Center= -1.7D-12, 9.6D-16, 1.7D-12, r^2= 1.3D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 2.834278 0.014277 1 U s 104 -0.758760 -0.003822 1 U dyy - 106 -0.758760 -0.003822 1 U dzz 101 -0.758760 -0.003822 1 U dxx - 76 0.659530 0.003322 1 U s 75 0.612736 0.003087 1 U s - 107 -0.320332 -0.001614 1 U dxx 112 -0.320332 -0.001614 1 U dzz - 110 -0.320332 -0.001614 1 U dyy 77 -0.292824 -0.001475 1 U s + 78 2.834256 0.001530 1 U s 104 -0.758758 -0.000410 1 U dyy + 101 -0.758758 -0.000410 1 U dxx 106 -0.758758 -0.000410 1 U dzz + 76 0.659528 0.000356 1 U s 75 0.612734 0.000331 1 U s + 112 -0.320325 -0.000173 1 U dzz 107 -0.320325 -0.000173 1 U dxx + 110 -0.320325 -0.000173 1 U dyy 77 -0.292819 -0.000158 1 U s - Vector 67 Occ=0.000000D+00 E=-9.161867D-01 - MO Center= 1.1D-08, -8.4D-11, -3.9D-09, r^2= 2.5D+00 + Vector 67 Occ=0.000000D+00 E=-9.161858D-01 + MO Center= -4.3D-13, -3.2D-13, -9.0D-12, r^2= 4.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 1.062367 1 U py 91 1.062367 0.000000 1 U pz - 15 -1.062367 0.000000 1 U px 73 0.000000 -0.757667 1 U fyzz - 71 0.000000 -0.757667 1 U fyyy 146 -0.757667 0.000000 1 U fyyz - 66 0.000000 -0.757667 1 U fxxy 148 -0.757667 0.000000 1 U fzzz - 141 -0.757667 0.000000 1 U fxxz 70 0.757667 0.000000 1 U fxzz + 89 -0.159374 1.121124 1 U px 17 -0.159374 1.121124 1 U pz + 90 -1.121124 -0.159374 1 U py 142 0.113665 -0.799577 1 U fxyy + 139 0.113665 -0.799577 1 U fxxx 144 0.113665 -0.799577 1 U fxzz + 67 0.113665 -0.799577 1 U fxxz 74 0.113665 -0.799577 1 U fzzz + 72 0.113665 -0.799577 1 U fyyz 145 0.799577 0.113665 1 U fyyy - Vector 68 Occ=0.000000D+00 E=-9.161867D-01 - MO Center= 7.2D-10, -1.7D-10, 5.4D-10, r^2= 2.5D+00 + Vector 68 Occ=0.000000D+00 E=-9.161858D-01 + MO Center= -4.5D-10, -1.6D-11, -1.6D-11, r^2= 2.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 0.059146 -1.060719 1 U py 17 -1.060719 -0.059146 1 U pz - 89 -1.060719 -0.059146 1 U px 147 -0.042182 0.756492 1 U fyzz - 145 -0.042182 0.756492 1 U fyyy 72 0.756492 0.042182 1 U fyyz - 140 -0.042182 0.756492 1 U fxxy 74 0.756492 0.042182 1 U fzzz - 67 0.756492 0.042182 1 U fxxz 144 0.756492 0.042182 1 U fxzz + 91 -1.132395 0.000000 1 U pz 15 1.132395 0.000000 1 U px + 16 0.000000 -1.132395 1 U py 148 0.807616 0.000000 1 U fzzz + 141 0.807616 0.000000 1 U fxxz 146 0.807616 0.000000 1 U fyyz + 65 -0.807616 0.000000 1 U fxxx 71 0.000000 0.807616 1 U fyyy + 73 0.000000 0.807616 1 U fyzz 68 -0.807616 0.000000 1 U fxyy - Vector 69 Occ=0.000000D+00 E=-8.351746D-01 - MO Center= -2.0D-10, -6.7D-11, 9.0D-11, r^2= 6.8D-01 + Vector 69 Occ=0.000000D+00 E=-8.351734D-01 + MO Center= 1.1D-11, 1.6D-11, 3.4D-11, r^2= 2.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.202376 1.364367 1 U py 17 -0.303987 -1.044792 1 U pz - 89 0.343750 0.972079 1 U px 73 -0.126729 -0.854370 1 U fyzz - 71 -0.126729 -0.854370 1 U fyyy 66 -0.126729 -0.854370 1 U fxxy - 91 -0.855026 0.000000 1 U pz 72 0.190358 0.654252 1 U fyyz - 74 0.190358 0.654252 1 U fzzz 67 0.190358 0.654252 1 U fxxz + 89 -1.091663 -0.773607 1 U px 17 1.119638 -0.227594 1 U pz + 90 -1.001201 -0.027975 1 U py 142 0.683606 0.484438 1 U fxyy + 144 0.683606 0.484438 1 U fxzz 139 0.683606 0.484438 1 U fxxx + 16 0.266220 0.697144 1 U py 67 -0.701124 0.142521 1 U fxxz + 72 -0.701124 0.142521 1 U fyyz 74 -0.701124 0.142521 1 U fzzz - Vector 70 Occ=0.000000D+00 E=-8.351746D-01 - MO Center= -6.3D-10, 8.9D-11, 1.8D-10, r^2= 1.9D+00 + Vector 70 Occ=0.000000D+00 E=-8.351734D-01 + MO Center= 5.4D-11, 5.8D-11, 5.1D-11, r^2= 3.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 -1.365405 0.186517 1 U py 91 1.089302 0.000000 1 U pz - 15 1.030278 0.058757 1 U px 147 0.855020 -0.116797 1 U fyzz - 145 0.855020 -0.116797 1 U fyyy 140 0.855020 -0.116797 1 U fxxy - 17 -0.239199 -0.820836 1 U pz 146 -0.682123 0.000000 1 U fyyz - 148 -0.682123 0.000000 1 U fzzz 141 -0.682123 0.000000 1 U fxxz + 15 -0.818761 0.941313 1 U px 91 -1.109702 0.000000 1 U pz + 16 -0.941313 0.290942 1 U py 90 -0.121089 0.842550 1 U py + 68 0.512713 -0.589456 1 U fxyy 70 0.512713 -0.589456 1 U fxzz + 65 0.512713 -0.589456 1 U fxxx 17 -0.748929 0.192088 1 U pz + 146 0.694902 0.000000 1 U fyyz 141 0.694902 0.000000 1 U fxxz - Vector 71 Occ=0.000000D+00 E=-8.351746D-01 - MO Center= -3.4D-10, 1.6D-10, 5.0D-11, r^2= 1.1D+00 + Vector 71 Occ=0.000000D+00 E=-8.351734D-01 + MO Center= 5.4D-12, -7.9D-13, 2.1D-12, r^2= 4.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 -0.334590 1.194575 1 U py 89 0.160810 -1.210427 1 U px - 17 -0.090930 1.136606 1 U pz 15 0.702151 0.334590 1 U px - 71 0.209521 -0.748046 1 U fyyy 66 0.209521 -0.748046 1 U fxxy - 73 0.209521 -0.748046 1 U fyzz 142 -0.100700 0.757973 1 U fxyy - 144 -0.100700 0.757973 1 U fxzz 139 -0.100700 0.757973 1 U fxxx + 89 -0.697842 -1.001315 1 U px 90 -0.060707 1.093319 1 U py + 17 -0.395477 0.940607 1 U pz 16 0.325077 -0.760109 1 U py + 91 0.815941 0.000000 1 U pz 139 0.436993 0.627030 1 U fxxx + 144 0.436993 0.627030 1 U fxzz 142 0.436993 0.627030 1 U fxyy + 145 0.038015 -0.684643 1 U fyyy 147 0.038015 -0.684643 1 U fyzz - Vector 72 Occ=0.000000D+00 E=-8.351746D-01 - MO Center= -8.4D-10, 5.4D-11, 1.0D-10, r^2= 2.6D+00 + Vector 72 Occ=0.000000D+00 E=-8.351734D-01 + MO Center= 8.4D-12, 2.0D-11, 1.7D-11, r^2= 3.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 -1.218795 0.238335 1 U py 15 -1.218312 0.063432 1 U px - 91 -1.139498 0.000000 1 U pz 89 -0.277065 -0.726906 1 U px - 145 0.763212 -0.149246 1 U fyyy 140 0.763212 -0.149246 1 U fxxy - 147 0.763212 -0.149246 1 U fyzz 68 0.762910 -0.039722 1 U fxyy - 70 0.762910 -0.039722 1 U fxzz 65 0.762910 -0.039722 1 U fxxx + 15 -0.750717 -1.076341 1 U px 16 1.076341 0.298281 1 U py + 91 -1.048998 0.000000 1 U pz 65 0.470104 0.674012 1 U fxxx + 70 0.470104 0.674012 1 U fxzz 68 0.470104 0.674012 1 U fxyy + 90 0.728858 -0.022786 1 U py 17 -0.239979 0.675728 1 U pz + 71 -0.674012 -0.186785 1 U fyyy 73 -0.674012 -0.186785 1 U fyzz - Vector 73 Occ=0.000000D+00 E=-6.708646D-01 - MO Center= -4.3D-09, 1.5D-09, 1.4D-09, r^2= 3.5D+00 + Vector 73 Occ=0.000000D+00 E=-6.708628D-01 + MO Center= 1.5D-10, 1.3D-10, 1.5D-10, r^2= 2.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 117 -1.073296 0.614925 1 U dyz 111 1.070466 -0.613303 1 U dyz - 41 -0.963522 0.466480 1 U dxz 35 0.960981 -0.465250 1 U dxz - 40 0.728358 -0.481917 1 U dxy 34 -0.726437 0.480647 1 U dxy - 114 -0.072609 -0.716520 1 U dxy 108 0.072417 0.714631 1 U dxy - 42 -0.365614 -0.600551 1 U dyy 36 0.364650 0.598968 1 U dyy + 41 -0.801524 0.878427 1 U dxz 35 0.799410 -0.876110 1 U dxz + 43 0.059023 0.986054 1 U dyz 37 -0.058867 -0.983453 1 U dyz + 114 -0.819405 0.184530 1 U dxy 108 0.817243 -0.184043 1 U dxy + 40 -0.091656 0.828180 1 U dxy 34 0.091414 -0.825995 1 U dxy + 117 -0.039577 -0.696015 1 U dyz 111 0.039473 0.694179 1 U dyz - Vector 74 Occ=0.000000D+00 E=-6.708646D-01 - MO Center= -5.2D-09, 1.5D-09, 1.7D-09, r^2= 4.8D+00 + Vector 74 Occ=0.000000D+00 E=-6.708628D-01 + MO Center= 1.7D-10, 1.7D-10, 1.8D-10, r^2= 3.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 43 1.233084 -0.105260 1 U dyz 37 -1.229833 0.104983 1 U dyz - 115 -1.057054 0.164617 1 U dxz 109 1.054267 -0.164182 1 U dxz - 114 0.873621 -0.018220 1 U dxy 108 -0.871318 0.018172 1 U dxy - 40 -0.347964 -0.629930 1 U dxy 34 0.347046 0.628269 1 U dxy - 116 0.041160 0.702235 1 U dyy 110 -0.041052 -0.700383 1 U dyy + 115 1.028102 -0.582542 1 U dxz 109 -1.025390 0.581005 1 U dxz + 117 0.947258 0.271992 1 U dyz 111 -0.944759 -0.271274 1 U dyz + 114 0.835476 0.095603 1 U dxy 40 -0.364716 0.756111 1 U dxy + 108 -0.833271 -0.095351 1 U dxy 34 0.363754 -0.754116 1 U dxy + 43 0.675334 0.196991 1 U dyz 37 -0.673552 -0.196471 1 U dyz - Vector 75 Occ=0.000000D+00 E=-6.708646D-01 - MO Center= -2.3D-09, 1.3D-09, 3.1D-10, r^2= 2.6D+00 + Vector 75 Occ=0.000000D+00 E=-6.708628D-01 + MO Center= 1.2D-10, 8.8D-11, 9.8D-11, r^2= 3.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 41 0.680351 -1.003400 1 U dxz 35 -0.678557 1.000754 1 U dxz - 114 0.965882 0.434952 1 U dxy 108 -0.963335 -0.433805 1 U dxy - 117 -0.379439 0.960085 1 U dyz 111 0.378439 -0.957554 1 U dyz - 113 0.371768 -0.656427 1 U dxx 107 -0.370787 0.654696 1 U dxx - 40 0.275183 -0.627812 1 U dxy 34 -0.274458 0.626156 1 U dxy + 41 -1.039481 -0.564615 1 U dxz 35 1.036738 0.563126 1 U dxz + 43 0.322519 0.869965 1 U dyz 37 -0.321668 -0.867670 1 U dyz + 114 0.887135 -0.169516 1 U dxy 108 -0.884794 0.169068 1 U dxy + 40 0.739987 -0.330271 1 U dxy 34 -0.738035 0.329400 1 U dxy + 117 -0.723055 0.172487 1 U dyz 111 0.721147 -0.172032 1 U dyz - Vector 76 Occ=0.000000D+00 E=-6.708646D-01 - MO Center= -5.6D-09, 1.5D-09, 2.2D-09, r^2= 4.5D+00 + Vector 76 Occ=0.000000D+00 E=-6.708628D-01 + MO Center= 1.3D-10, 1.2D-10, 1.4D-10, r^2= 4.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 115 -1.180158 -0.279929 1 U dxz 109 1.177046 0.279190 1 U dxz - 40 0.418030 -0.973797 1 U dxy 34 -0.416928 0.971229 1 U dxy - 43 -0.927856 -0.450863 1 U dyz 37 0.925409 0.449674 1 U dyz - 39 0.717985 0.232653 1 U dxx 33 -0.716092 -0.232039 1 U dxx - 114 -0.626671 -0.276581 1 U dxy 108 0.625018 0.275851 1 U dxy + 115 -1.135742 0.356948 1 U dxz 109 1.132745 -0.356006 1 U dxz + 117 0.480881 -0.795270 1 U dyz 111 -0.479612 0.793172 1 U dyz + 40 -0.837829 -0.340472 1 U dxy 34 0.835618 0.339573 1 U dxy + 114 0.657506 0.461358 1 U dxy 108 -0.655771 -0.460141 1 U dxy + 43 0.669540 0.306159 1 U dyz 37 -0.667773 -0.305351 1 U dyz - Vector 77 Occ=0.000000D+00 E=-6.581468D-01 - MO Center= -5.6D-10, 1.5D-10, 2.9D-11, r^2= 4.8D-01 + Vector 77 Occ=0.000000D+00 E=-6.581450D-01 + MO Center= 2.1D-10, 2.0D-10, 2.0D-10, r^2= 4.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -1.021515 -1.177485 1 U dyz 117 0.964455 1.111713 1 U dyz - 109 0.878647 -0.441382 1 U dxz 115 -0.829568 0.416727 1 U dxz - 108 -0.517878 0.734225 1 U dxy 34 -0.354796 -0.806694 1 U dxy - 114 0.488951 -0.693212 1 U dxy 40 0.334978 0.761634 1 U dxy - 107 -0.497796 -0.629638 1 U dxx 35 0.261368 0.741397 1 U dxz + 34 -0.950797 -0.923418 1 U dxy 37 -0.791305 -0.998180 1 U dyz + 40 0.897689 0.871839 1 U dxy 43 0.747105 0.942425 1 U dyz + 35 -1.103367 -0.428602 1 U dxz 41 1.041736 0.404662 1 U dxz + 109 0.562483 -0.537692 1 U dxz 115 -0.531065 0.507659 1 U dxz + 111 -0.199354 -0.600753 1 U dyz 112 -0.052594 -0.609953 1 U dzz - Vector 78 Occ=0.000000D+00 E=-6.581468D-01 - MO Center= -6.2D-09, 1.7D-09, 1.8D-09, r^2= 6.6D+00 + Vector 78 Occ=0.000000D+00 E=-6.581450D-01 + MO Center= 7.9D-11, 7.9D-11, 8.0D-11, r^2= 2.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -1.551357 -0.162320 1 U dyz 43 1.464700 0.153253 1 U dyz - 35 0.142296 0.973133 1 U dxz 41 -0.134347 -0.918776 1 U dxz - 34 0.304872 -0.844885 1 U dxy 108 0.864381 -0.171969 1 U dxy - 40 -0.287842 0.797691 1 U dxy 114 -0.816099 0.162363 1 U dxy - 33 -0.800615 -0.046934 1 U dxx 109 -0.756345 0.211004 1 U dxz + 108 1.339846 -0.046093 1 U dxy 111 1.254185 -0.223287 1 U dyz + 114 -1.265006 0.043519 1 U dxy 117 -1.184130 0.210815 1 U dyz + 109 1.094084 0.435039 1 U dxz 115 -1.032971 -0.410739 1 U dxz + 35 0.051946 0.774293 1 U dxz 41 -0.049045 -0.731044 1 U dxz + 37 -0.543496 0.317674 1 U dyz 38 -0.435398 0.409573 1 U dzz - Vector 79 Occ=0.000000D+00 E=-6.581468D-01 - MO Center= -2.4D-09, 5.4D-10, 2.7D-10, r^2= 2.1D+00 + Vector 79 Occ=0.000000D+00 E=-6.581450D-01 + MO Center= 1.1D-10, 1.1D-10, 1.1D-10, r^2= 2.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 1.086385 -0.185035 1 U dxz 108 -0.538545 -0.941333 1 U dxy - 41 -1.025702 0.174699 1 U dxz 112 1.029367 -0.136899 1 U dzz - 114 0.508463 0.888752 1 U dxy 110 -0.956841 0.313654 1 U dyy - 118 -0.971869 0.129252 1 U dzz 37 -0.088764 -0.972349 1 U dyz - 116 0.903394 -0.296134 1 U dyy 43 0.083805 0.918036 1 U dyz + 35 -0.959809 -0.375117 1 U dxz 41 0.906197 0.354164 1 U dxz + 37 0.455051 0.751344 1 U dyz 112 -0.855576 0.039967 1 U dzz + 43 -0.429634 -0.709376 1 U dyz 118 0.807786 -0.037735 1 U dzz + 107 0.585630 0.543895 1 U dxx 113 -0.552918 -0.513514 1 U dxx + 108 0.712673 -0.211450 1 U dxy 34 0.565805 -0.475517 1 U dxy - Vector 80 Occ=0.000000D+00 E=-6.581468D-01 - MO Center= -4.6D-09, 1.0D-09, 1.9D-09, r^2= 6.3D+00 + Vector 80 Occ=0.000000D+00 E=-6.581450D-01 + MO Center= 9.0D-11, 9.7D-11, 8.9D-11, r^2= 2.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 -1.056854 -0.310561 1 U dxz 34 -0.644518 0.871364 1 U dxy - 115 0.997820 0.293214 1 U dxz 38 1.006312 0.256844 1 U dzz - 40 0.608516 -0.822691 1 U dxy 36 -0.913567 -0.423822 1 U dyy - 44 -0.950101 -0.242497 1 U dzz 111 0.203126 -0.955770 1 U dyz - 42 0.862537 0.400148 1 U dyy 117 -0.191780 0.902382 1 U dyz + 109 0.065127 -1.024438 1 U dxz 115 -0.061489 0.967216 1 U dxz + 111 0.521391 0.692370 1 U dyz 38 -0.378748 0.772914 1 U dzz + 117 -0.492268 -0.653696 1 U dyz 44 0.357593 -0.729742 1 U dzz + 33 -0.263758 -0.755580 1 U dxx 34 0.486723 -0.592642 1 U dxy + 39 0.249025 0.713376 1 U dxx 108 -0.655929 0.317840 1 U dxy - Vector 81 Occ=0.000000D+00 E=-6.581468D-01 - MO Center= -1.3D-10, -1.9D-11, 7.6D-11, r^2= 1.0D-01 + Vector 81 Occ=0.000000D+00 E=-6.581450D-01 + MO Center= 7.8D-11, 1.1D-10, 4.3D-11, r^2= 2.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 0.027802 1.188863 1 U dyz 117 -0.026249 -1.122455 1 U dyz - 34 0.123364 1.047130 1 U dxy 109 -1.047129 0.102621 1 U dxz - 40 -0.116473 -0.988639 1 U dxy 115 0.988638 -0.096889 1 U dxz - 35 0.177821 0.929477 1 U dxz 108 -0.940599 0.086395 1 U dxy - 107 -0.132108 -0.935038 1 U dxx 41 -0.167888 -0.877558 1 U dxz + 108 1.294835 -0.030340 1 U dxy 114 -1.222510 0.028645 1 U dxy + 111 -0.807925 0.890280 1 U dyz 117 0.762796 -0.840552 1 U dyz + 109 -0.486127 -0.863124 1 U dxz 115 0.458974 0.814913 1 U dxz + 35 0.824347 0.387787 1 U dxz 41 -0.778302 -0.366127 1 U dxz + 112 0.622390 -0.020192 1 U dzz 107 -0.397004 0.453524 1 U dxx - Vector 82 Occ=0.000000D+00 E=-6.581468D-01 - MO Center= -6.0D-09, 2.0D-09, 1.9D-09, r^2= 6.0D+00 + Vector 82 Occ=0.000000D+00 E=-6.581450D-01 + MO Center= 1.4D-10, 1.7D-10, 1.8D-10, r^2= 5.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -1.156339 0.274463 1 U dyz 43 1.091748 -0.259132 1 U dyz - 108 1.043355 -0.146353 1 U dxy 35 0.166381 1.038139 1 U dxz - 114 -0.985075 0.138178 1 U dxy 41 -0.157088 -0.980151 1 U dxz - 109 0.944938 -0.063937 1 U dxz 34 0.155203 0.932045 1 U dxy - 33 0.938491 -0.109570 1 U dxx 115 -0.892155 0.060365 1 U dxz + 34 1.242077 0.358577 1 U dxy 40 -1.172698 -0.338548 1 U dxy + 37 -0.550833 -1.060719 1 U dyz 43 0.520066 1.001470 1 U dyz + 35 -0.690640 0.703806 1 U dxz 41 0.652063 -0.664493 1 U dxz + 109 -0.903411 0.154017 1 U dxz 115 0.852950 -0.145414 1 U dxz + 38 0.602971 0.184826 1 U dzz 33 -0.272417 -0.544030 1 U dxx - Vector 83 Occ=0.000000D+00 E=-6.535887D-01 - MO Center= -8.0D-09, -4.6D-09, 1.8D-09, r^2= 9.9D+00 + Vector 83 Occ=0.000000D+00 E=-6.535867D-01 + MO Center= 4.8D-10, -9.5D-11, 1.9D-10, r^2= 7.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 3.943963 2.868625 1 U s 5 -1.133699 -0.824591 1 U s - 3 -0.641758 -0.466780 1 U s 32 -0.639064 -0.464821 1 U dzz - 30 -0.639064 -0.464821 1 U dyy 27 -0.639064 -0.464821 1 U dxx - 39 -0.442097 -0.321558 1 U dxx 44 -0.442097 -0.321558 1 U dzz - 42 -0.442097 -0.321558 1 U dyy 1 0.374337 0.272272 1 U s + 4 -3.452595 3.444207 1 U s 5 0.992466 -0.990055 1 U s + 3 0.561798 -0.560433 1 U s 27 0.559452 -0.558093 1 U dxx + 32 0.559452 -0.558093 1 U dzz 30 0.559452 -0.558093 1 U dyy + 39 0.387023 -0.386083 1 U dxx 44 0.387023 -0.386083 1 U dzz + 42 0.387023 -0.386083 1 U dyy 1 -0.327706 0.326910 1 U s - Vector 84 Occ=0.000000D+00 E=-6.535887D-01 - MO Center= -3.1D-12, 1.4D-14, -1.0D-11, r^2= 9.0D-06 + Vector 84 Occ=0.000000D+00 E=-6.535867D-01 + MO Center= -1.5D-13, 4.1D-17, 1.5D-13, r^2= 1.0D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 4.876827 -0.020234 1 U s 79 -1.401853 0.005816 1 U s - 77 -0.793553 0.003292 1 U s 106 -0.790222 0.003279 1 U dzz - 104 -0.790222 0.003279 1 U dyy 101 -0.790222 0.003279 1 U dxx - 113 -0.546667 0.002268 1 U dxx 118 -0.546667 0.002268 1 U dzz - 116 -0.546667 0.002268 1 U dyy 75 0.462879 -0.001920 1 U s + 78 -4.876779 -0.001392 1 U s 79 1.401855 0.000400 1 U s + 77 0.793537 0.000226 1 U s 101 0.790224 0.000226 1 U dxx + 104 0.790224 0.000226 1 U dyy 106 0.790224 0.000226 1 U dzz + 113 0.546669 0.000156 1 U dxx 116 0.546669 0.000156 1 U dyy + 118 0.546669 0.000156 1 U dzz 75 -0.462884 -0.000132 1 U s - Vector 85 Occ=0.000000D+00 E=-6.440228D-01 - MO Center= 6.7D-10, -3.9D-10, -6.3D-10, r^2= 8.8D-01 + Vector 85 Occ=0.000000D+00 E=-6.440220D-01 + MO Center= -1.5D-10, -1.7D-10, -1.2D-10, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 -1.813309 -1.296484 1 U fxyz 133 1.636449 1.170033 1 U fxyz - 146 0.833301 -0.949100 1 U fyyz 140 0.850490 -0.926619 1 U fxxy - 136 -0.752026 0.856530 1 U fyyz 130 -0.767539 0.836242 1 U fxxy - 73 -0.742302 -0.814071 1 U fyzz 141 -0.358758 0.949100 1 U fxxz - 63 0.669902 0.734671 1 U fyzz 142 0.581564 0.788046 1 U fxyy + 143 -1.628059 -1.063518 1 U fxyz 133 1.469268 0.959788 1 U fxyz + 69 0.700864 1.438136 1 U fxyz 59 -0.632505 -1.297868 1 U fxyz + 68 0.986192 -0.358324 1 U fxyy 147 -0.096156 -1.000742 1 U fyzz + 58 -0.890005 0.323375 1 U fxyy 67 0.053487 0.944449 1 U fxxz + 70 -0.725194 0.595361 1 U fxzz 140 -0.501971 0.773384 1 U fxxy - Vector 86 Occ=0.000000D+00 E=-6.440228D-01 - MO Center= 5.0D-09, -1.5D-09, -1.1D-09, r^2= 2.4D+00 + Vector 86 Occ=0.000000D+00 E=-6.440220D-01 + MO Center= -1.8D-10, -2.3D-10, -2.2D-10, r^2= 2.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 2.014311 -0.953268 1 U fxyz 59 -1.817847 0.860292 1 U fxyz - 72 -0.651559 -1.082825 1 U fyyz 66 -0.672125 -1.062852 1 U fxxy - 62 0.588010 0.977213 1 U fyyz 56 0.606570 0.959187 1 U fxxy - 147 -0.875922 0.669512 1 U fyzz 67 0.183913 0.997261 1 U fxxz - 137 0.790490 -0.604212 1 U fyzz 68 -0.712093 0.672125 1 U fxyy + 69 1.944393 -0.144230 1 U fxyz 59 -1.754748 0.130163 1 U fxyz + 143 1.323214 -0.918841 1 U fxyz 133 -1.194156 0.829222 1 U fxyz + 142 0.711520 0.815144 1 U fxyy 73 0.586630 -0.798371 1 U fyzz + 132 -0.642122 -0.735639 1 U fxyy 144 -0.366965 -0.877095 1 U fxzz + 146 0.463909 0.804969 1 U fyyz 141 0.455459 -0.804969 1 U fxxz - Vector 87 Occ=0.000000D+00 E=-6.440228D-01 - MO Center= 3.0D-09, -4.7D-10, 3.4D-10, r^2= 2.3D+00 + Vector 87 Occ=0.000000D+00 E=-6.440220D-01 + MO Center= -1.6D-10, -8.1D-11, -9.2D-11, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 70 1.487468 -0.053995 1 U fxzz 68 -1.346227 0.285460 1 U fxyy - 60 -1.342389 0.048728 1 U fxzz 73 0.053995 -1.315721 1 U fyzz - 146 1.268640 -0.023160 1 U fyyz 58 1.214924 -0.257618 1 U fxyy - 63 -0.048728 1.187393 1 U fyzz 136 -1.144905 0.020901 1 U fyyz - 143 0.316294 0.864257 1 U fxyz 141 0.833751 0.023160 1 U fxxz + 144 0.611583 1.126024 1 U fxzz 67 -0.909345 -0.858613 1 U fxxz + 134 -0.551933 -1.016198 1 U fxzz 57 0.820652 0.774868 1 U fxxz + 147 -1.110642 0.083012 1 U fyzz 140 0.308407 -0.976296 1 U fxxy + 137 1.002316 -0.074916 1 U fyzz 68 0.964342 0.204804 1 U fxyy + 146 -0.922403 -0.175546 1 U fyyz 130 -0.278327 0.881073 1 U fxxy - Vector 88 Occ=0.000000D+00 E=-6.440228D-01 - MO Center= 1.7D-09, -5.8D-10, -2.0D-09, r^2= 2.1D+00 + Vector 88 Occ=0.000000D+00 E=-6.440220D-01 + MO Center= -2.0D-10, -6.8D-11, -1.0D-10, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 144 -1.454967 0.314275 1 U fxzz 142 1.375058 -0.055237 1 U fxyy - 134 1.313059 -0.283622 1 U fxzz 147 -0.376547 -1.261411 1 U fyzz - 72 1.234775 -0.290201 1 U fyyz 132 -1.240943 0.049849 1 U fxyy - 137 0.339821 1.138380 1 U fyzz 62 -1.114342 0.261896 1 U fyyz - 69 0.093395 -0.916157 1 U fxyz 67 0.802509 -0.227915 1 U fxxz + 70 1.276080 0.215713 1 U fxzz 141 1.107253 0.576602 1 U fxxz + 60 -1.151618 -0.194673 1 U fxzz 131 -0.999257 -0.520364 1 U fxxz + 73 -0.215713 -1.097497 1 U fyzz 66 -0.866956 0.591016 1 U fxxy + 63 0.194673 0.990453 1 U fyzz 142 -0.470820 -0.832819 1 U fxyy + 56 0.782398 -0.533371 1 U fxxy 72 -0.419697 -0.838428 1 U fyyz - Vector 89 Occ=0.000000D+00 E=-6.440228D-01 - MO Center= 1.1D-09, -6.9D-11, -5.7D-10, r^2= 8.9D-01 + Vector 89 Occ=0.000000D+00 E=-6.440220D-01 + MO Center= 2.9D-11, 1.6D-11, -1.2D-10, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 1.310121 1.674542 1 U fxyz 133 -1.182339 -1.511217 1 U fxyz - 140 1.220439 -0.825521 1 U fxxy 130 -1.101404 0.745004 1 U fxxy - 142 0.629082 0.963393 1 U fxyy 141 0.921894 -0.659190 1 U fxxz - 132 -0.567725 -0.869429 1 U fxyy 131 -0.831978 0.594897 1 U fxxz - 70 0.819948 -0.525700 1 U fxzz 67 -0.509036 -0.823402 1 U fxxz + 143 -1.651858 -0.596179 1 U fxyz 133 1.490745 0.538031 1 U fxyz + 69 1.467416 -0.243125 1 U fxyz 59 -1.324293 0.219412 1 U fxyz + 140 1.064622 -0.585608 1 U fxxy 142 0.163831 1.196380 1 U fxyy + 146 0.647881 -0.898971 1 U fyyz 130 -0.960785 0.528491 1 U fxxy + 132 -0.147851 -1.079691 1 U fxyy 144 0.846421 -0.569406 1 U fxzz - Vector 90 Occ=0.000000D+00 E=-6.440228D-01 - MO Center= 5.4D-09, -1.7D-09, -1.3D-09, r^2= 2.6D+00 + Vector 90 Occ=0.000000D+00 E=-6.440220D-01 + MO Center= -7.3D-11, 2.3D-12, 4.9D-11, r^2= 2.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 -2.126450 -0.023955 1 U fxyz 59 1.919049 0.021619 1 U fxyz - 66 -0.085335 -1.470820 1 U fxxy 56 0.077012 1.327365 1 U fxxy - 68 -1.147383 0.085335 1 U fxyy 67 -0.036143 -1.133078 1 U fxxz - 58 1.035474 -0.077012 1 U fxyy 57 0.032618 1.022565 1 U fxxz - 144 0.080285 0.971280 1 U fxzz 141 -0.963129 0.095600 1 U fxxz + 69 1.408218 -1.039390 1 U fxyz 59 -1.270868 0.938014 1 U fxyz + 143 1.462521 -0.175743 1 U fxyz 133 -1.319875 0.158602 1 U fxyz + 66 -1.189023 -0.273928 1 U fxxy 68 0.175501 1.189023 1 U fxyy + 56 1.073052 0.247210 1 U fxxy 72 -0.864662 -0.674243 1 U fyyz + 58 -0.158383 -1.073052 1 U fxyy 70 -0.988236 -0.287074 1 U fxzz - Vector 91 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 2.4D-09, -4.6D-10, -3.3D-10, r^2= 1.3D+00 + Vector 91 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= -1.5D-10, -1.5D-10, -1.1D-10, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 -2.124262 -1.220762 1 U fxyz 133 1.957994 1.125212 1 U fxyz - 66 -0.924569 -0.667047 1 U fxxy 72 -0.800076 -0.750272 1 U fyyz - 147 0.926045 -0.499193 1 U fyzz 56 0.852202 0.614836 1 U fxxy - 141 0.884118 -0.538042 1 U fxxz 62 0.737453 0.691547 1 U fyyz - 142 0.957391 0.229542 1 U fxyy 137 -0.853563 0.460121 1 U fyzz + 143 2.159756 0.055555 1 U fxyz 133 -1.990709 -0.051207 1 U fxyz + 69 1.446670 -1.229115 1 U fxyz 59 -1.333436 1.132910 1 U fxyz + 144 1.060929 0.194768 1 U fxzz 147 1.063721 -0.123619 1 U fyzz + 134 -0.977889 -0.179523 1 U fxzz 137 -0.980462 0.113943 1 U fyzz + 146 0.254121 -0.890564 1 U fyyz 141 0.160944 0.890564 1 U fxxz - Vector 92 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 2.8D-09, -5.0D-10, -3.4D-10, r^2= 1.5D+00 + Vector 92 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= -1.7D-10, -2.3D-10, -2.4D-10, r^2= 2.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 -1.391233 -2.016021 1 U fxyz 59 1.282340 1.858225 1 U fxyz - 140 0.740395 0.866668 1 U fxxy 146 0.813698 0.736441 1 U fyyz - 73 -0.422149 0.964770 1 U fyzz 130 -0.682444 -0.798833 1 U fxxy - 67 -0.463383 0.925484 1 U fxxz 136 -0.750009 -0.678799 1 U fyyz - 68 0.306254 0.934289 1 U fxyy 63 0.389106 -0.889256 1 U fyzz + 69 -1.583086 1.497914 1 U fxyz 59 1.459175 -1.380670 1 U fxyz + 143 1.914967 -0.057913 1 U fxyz 133 -1.765080 0.053380 1 U fxyz + 73 -0.853191 0.625234 1 U fyzz 70 -0.597838 0.853191 1 U fxzz + 63 0.786411 -0.576296 1 U fyzz 60 0.551044 -0.786411 1 U fxzz + 72 -0.808057 -0.479029 1 U fyyz 67 0.463130 0.779004 1 U fxxz - Vector 93 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 1.9D-09, 5.2D-11, 4.5D-10, r^2= 1.4D+00 + Vector 93 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= -1.4D-10, -1.3D-10, -2.2D-10, r^2= 1.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 147 1.582420 0.202813 1 U fyzz 72 0.374234 -1.442622 1 U fyyz - 137 -1.458562 -0.186939 1 U fyzz 62 -0.344942 1.329706 1 U fyyz - 143 0.198877 1.221345 1 U fxyz 133 -0.183311 -1.125748 1 U fxyz - 70 -1.097876 -0.004765 1 U fxzz 60 1.011944 0.004392 1 U fxzz - 68 0.836263 0.521550 1 U fxyy 58 -0.770808 -0.480727 1 U fxyy + 140 -0.667072 1.091948 1 U fxxy 142 1.082659 0.676743 1 U fxyy + 70 1.139064 -0.509965 1 U fxzz 141 -1.127883 0.462786 1 U fxxz + 130 0.614859 -1.006479 1 U fxxy 132 -0.997918 -0.623773 1 U fxyy + 147 0.003175 -1.154069 1 U fyzz 60 -1.049908 0.470049 1 U fxzz + 72 -1.144781 -0.012847 1 U fyyz 131 1.039602 -0.426563 1 U fxxz - Vector 94 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 1.3D-09, -1.3D-11, 2.7D-10, r^2= 7.9D-01 + Vector 94 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= -1.8D-10, -1.3D-10, -7.4D-11, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 73 -0.277683 -1.571439 1 U fyzz 146 -1.423012 0.441086 1 U fyyz - 63 0.255948 1.448441 1 U fyzz 136 1.311631 -0.406562 1 U fyyz - 69 -1.231034 -0.141281 1 U fxyz 59 1.134679 0.130222 1 U fxyz - 144 -0.056235 -1.096605 1 U fxzz 134 0.051834 1.010772 1 U fxzz - 142 0.559564 0.810007 1 U fxyy 132 -0.515766 -0.746607 1 U fxyy + 68 -1.287172 0.027450 1 U fxyy 66 -0.001041 1.277029 1 U fxxy + 144 0.733355 0.992909 1 U fxzz 67 0.718213 0.990404 1 U fxxz + 58 1.186423 -0.025302 1 U fxyy 56 0.000959 -1.177074 1 U fxxy + 73 0.586088 -0.999436 1 U fyzz 146 -1.009579 -0.557597 1 U fyyz + 134 -0.675955 -0.915192 1 U fxzz 57 -0.661998 -0.912884 1 U fxxz - Vector 95 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 3.0D-09, -7.4D-10, -6.3D-11, r^2= 2.8D+00 + Vector 95 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= -1.0D-10, -1.2D-10, -1.8D-10, r^2= 2.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 70 -1.555151 0.401451 1 U fxzz 68 1.531038 -0.454990 1 U fxyy - 60 1.433427 -0.370029 1 U fxzz 58 -1.411202 0.419378 1 U fxyy - 143 0.391535 1.012573 1 U fxyz 141 1.048864 -0.205683 1 U fxxz - 66 -0.259223 -1.024752 1 U fxxy 72 0.581095 0.859366 1 U fyyz - 147 -0.882033 0.525538 1 U fyzz 133 -0.360889 -0.933318 1 U fxyz + 147 -0.543007 1.042417 1 U fyzz 144 0.845628 -0.782435 1 U fxzz + 67 0.961530 -0.565736 1 U fxxz 137 0.500505 -0.960826 1 U fyzz + 134 -0.779439 0.721192 1 U fxzz 57 -0.886269 0.521455 1 U fxxz + 72 0.926515 0.326308 1 U fyyz 66 -0.813085 0.476430 1 U fxxy + 143 -0.729034 -0.574055 1 U fxyz 62 -0.853995 -0.300767 1 U fyyz - Vector 96 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 8.3D-10, 1.6D-10, -5.0D-10, r^2= 6.4D-01 + Vector 96 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= -1.5D-10, -5.9D-11, -8.8D-11, r^2= 1.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 144 -0.408175 -1.553444 1 U fxzz 142 0.350188 1.559226 1 U fxyy - 134 0.376226 1.431854 1 U fxzz 132 -0.322778 -1.437184 1 U fxyy - 69 -1.074632 0.152387 1 U fxyz 67 -0.331981 -1.016128 1 U fxxz - 140 -1.021910 0.273994 1 U fxxy 146 1.033460 0.088231 1 U fyyz - 73 -0.028605 1.024883 1 U fyzz 59 0.990519 -0.140460 1 U fxyz + 73 0.656063 0.975514 1 U fyzz 70 -0.957112 -0.656063 1 U fxzz + 141 1.052568 0.458277 1 U fxxz 63 -0.604712 -0.899159 1 U fyzz + 60 0.882197 0.604712 1 U fxzz 131 -0.970182 -0.422407 1 U fxxz + 146 0.880058 -0.458277 1 U fyyz 136 -0.811174 0.422407 1 U fyyz + 140 -0.834771 -0.359337 1 U fxxy 142 -0.690036 0.553397 1 U fxyy - Vector 97 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 1.7D-10, -9.9D-11, -4.1D-12, r^2= 9.4D-02 + Vector 97 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= 6.4D-14, 2.8D-13, -3.8D-13, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 -0.639361 2.345195 1 U fxyz 133 0.589318 -2.161634 1 U fxyz - 66 -0.270629 1.144249 1 U fxxy 67 -0.172149 1.096622 1 U fxxz - 56 0.249446 -1.054688 1 U fxxy 141 -1.046097 -0.257735 1 U fxxz - 142 -0.167850 1.045688 1 U fxyy 144 -0.251467 1.023003 1 U fxzz - 57 0.158675 -1.010788 1 U fxxz 140 -0.972069 -0.247169 1 U fxxy + 69 1.936834 -1.288842 1 U fxyz 59 -1.785235 1.187963 1 U fxyz + 142 0.359954 -1.004400 1 U fxyy 141 0.352523 -0.997344 1 U fxxz + 147 0.358251 -0.987874 1 U fyzz 144 0.030828 1.010444 1 U fxzz + 140 0.035984 1.004375 1 U fxxy 146 0.022818 0.997344 1 U fyyz + 132 -0.331780 0.925784 1 U fxyy 131 -0.324930 0.919281 1 U fxxz - Vector 98 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 6.5D-09, -2.0D-09, -1.9D-09, r^2= 3.3D+00 + Vector 98 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= 1.7D-12, -2.5D-12, 7.4D-13, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 -2.328523 0.697271 1 U fxyz 59 2.146267 -0.642695 1 U fxyz - 140 1.137434 -0.298971 1 U fxxy 141 1.091364 -0.199073 1 U fxxz - 130 -1.048406 0.275571 1 U fxxy 67 0.283559 1.039296 1 U fxxz - 68 -1.042530 0.193905 1 U fxyy 70 -1.015337 0.276408 1 U fxzz - 131 -1.005941 0.183491 1 U fxxz 66 0.271240 0.966503 1 U fxxy + 143 -2.312680 0.022651 1 U fxyz 133 2.131663 -0.020878 1 U fxyz + 68 0.871158 0.616426 1 U fxyy 73 0.853001 0.638098 1 U fyzz + 67 0.837344 0.634021 1 U fxxz 70 -0.553540 -0.853001 1 U fxzz + 66 -0.539914 -0.859833 1 U fxxy 72 -0.553286 -0.837157 1 U fyyz + 58 -0.802971 -0.568177 1 U fxyy 63 -0.786235 -0.588153 1 U fyzz - Vector 99 Occ=0.000000D+00 E=-6.022404D-01 - MO Center= 1.1D-09, -3.0D-10, -3.6D-09, r^2= 4.7D+00 + Vector 99 Occ=0.000000D+00 E=-6.022383D-01 + MO Center= 6.1D-14, -1.7D-13, -1.9D-12, r^2= 1.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 20 -1.025903 -0.430101 1 U pz 93 0.430101 -1.025903 1 U py - 92 -1.025903 -0.430101 1 U px 67 0.667707 0.279931 1 U fxxz - 140 -0.279931 0.667707 1 U fxxy 74 0.667707 0.279931 1 U fzzz - 72 0.667707 0.279931 1 U fyyz 145 -0.279931 0.667707 1 U fyyy - 147 -0.279931 0.667707 1 U fyzz 139 0.667707 0.279931 1 U fxxx + 92 0.065316 1.110771 1 U px 20 0.065316 1.110771 1 U pz + 93 -1.110771 0.065316 1 U py 144 -0.042510 -0.722924 1 U fxzz + 139 -0.042510 -0.722924 1 U fxxx 72 -0.042510 -0.722924 1 U fyyz + 142 -0.042510 -0.722924 1 U fxyy 140 0.722924 -0.042510 1 U fxxy + 74 -0.042510 -0.722924 1 U fzzz 67 -0.042510 -0.722924 1 U fxxz - Vector 100 Occ=0.000000D+00 E=-6.022404D-01 - MO Center= 1.6D-08, -4.1D-10, -7.3D-10, r^2= 5.5D+00 + Vector 100 Occ=0.000000D+00 E=-6.022383D-01 + MO Center= -6.4D-10, -5.1D-11, -5.1D-11, r^2= 5.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 94 1.112414 0.000000 1 U pz 19 0.000000 1.112414 1 U py - 18 -1.112414 0.000000 1 U px 141 -0.724013 0.000000 1 U fxxz - 66 0.000000 -0.724013 1 U fxxy 148 -0.724013 0.000000 1 U fzzz - 146 -0.724013 0.000000 1 U fyyz 71 0.000000 -0.724013 1 U fyyy - 73 0.000000 -0.724013 1 U fyzz 65 0.724013 0.000000 1 U fxxx + 94 -1.112690 0.000000 1 U pz 19 0.000000 -1.112690 1 U py + 18 1.112690 0.000000 1 U px 141 0.724173 0.000000 1 U fxxz + 70 -0.724173 0.000000 1 U fxzz 146 0.724173 0.000000 1 U fyyz + 73 0.000000 0.724173 1 U fyzz 66 0.000000 0.724173 1 U fxxy + 68 -0.724173 0.000000 1 U fxyy 71 0.000000 0.724173 1 U fyyy - Vector 101 Occ=0.000000D+00 E=-5.545242D-01 - MO Center= -6.6D-10, 2.9D-10, 4.9D-11, r^2= 2.5D+00 + Vector 101 Occ=0.000000D+00 E=-5.545222D-01 + MO Center= -2.9D-12, 9.6D-14, 2.5D-12, r^2= 3.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 -0.386176 1.414925 1 U py 73 0.382115 -1.400046 1 U fyzz - 66 0.382115 -1.400046 1 U fxxy 71 0.382115 -1.400046 1 U fyyy - 17 -0.122505 1.401029 1 U pz 72 0.121217 -1.386296 1 U fyyz - 67 0.121217 -1.386296 1 U fxxz 74 0.121217 -1.386296 1 U fzzz - 89 0.224709 -1.361821 1 U px 139 -0.222346 1.347501 1 U fxxx + 89 1.229500 1.209821 1 U px 142 -1.216592 -1.197120 1 U fxyy + 144 -1.216592 -1.197120 1 U fxzz 139 -1.216592 -1.197120 1 U fxxx + 17 -0.338974 -1.392433 1 U pz 72 0.335416 1.377814 1 U fyyz + 74 0.335416 1.377814 1 U fzzz 67 0.335416 1.377814 1 U fxxz + 92 0.940809 0.925751 1 U px 20 -0.259382 -1.065484 1 U pz - Vector 102 Occ=0.000000D+00 E=-5.545242D-01 - MO Center= -1.1D-09, -1.6D-10, -5.0D-12, r^2= 4.4D+00 + Vector 102 Occ=0.000000D+00 E=-5.545222D-01 + MO Center= -9.1D-12, -8.8D-12, -9.1D-12, r^2= 4.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 -1.441033 0.261625 1 U py 147 1.425880 -0.258874 1 U fyzz - 140 1.425880 -0.258874 1 U fxxy 145 1.425880 -0.258874 1 U fyyy - 91 -1.406045 0.000000 1 U pz 146 1.391260 0.000000 1 U fyyz - 141 1.391260 0.000000 1 U fxxz 148 1.391260 0.000000 1 U fzzz - 15 -1.378388 0.107102 1 U px 65 1.363893 -0.105976 1 U fxxx + 15 1.035964 0.928093 1 U px 68 -1.025088 -0.918349 1 U fxyy + 70 -1.025088 -0.918349 1 U fxzz 65 -1.025088 -0.918349 1 U fxxx + 91 1.320321 0.000000 1 U pz 146 -1.306459 0.000000 1 U fyyz + 141 -1.306459 0.000000 1 U fxxz 148 -1.306459 0.000000 1 U fzzz + 90 -1.239891 0.269118 1 U py 147 1.226874 -0.266293 1 U fyzz - Vector 103 Occ=0.000000D+00 E=-5.545242D-01 - MO Center= -3.8D-10, -1.9D-10, 2.3D-10, r^2= 1.9D+00 + Vector 103 Occ=0.000000D+00 E=-5.545222D-01 + MO Center= 3.9D-12, 4.8D-12, 4.2D-11, r^2= 2.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 -0.229790 -1.601514 1 U py 66 0.227373 1.584674 1 U fxxy - 71 0.227373 1.584674 1 U fyyy 73 0.227373 1.584674 1 U fyzz - 17 0.395678 1.369031 1 U pz 67 -0.391517 -1.354635 1 U fxxz - 74 -0.391517 -1.354635 1 U fzzz 72 -0.391517 -1.354635 1 U fyyz - 19 -0.175829 -1.225435 1 U py 89 -0.398784 -1.038707 1 U px + 89 -0.907693 -0.974981 1 U px 139 0.898163 0.964745 1 U fxxx + 144 0.898163 0.964745 1 U fxzz 142 0.898163 0.964745 1 U fxyy + 16 0.214209 1.282380 1 U py 66 -0.211961 -1.268916 1 U fxxy + 73 -0.211961 -1.268916 1 U fyzz 71 -0.211961 -1.268916 1 U fyyy + 90 -1.196711 -0.135744 1 U py 145 1.184148 0.134319 1 U fyyy - Vector 104 Occ=0.000000D+00 E=-5.545242D-01 - MO Center= -8.1D-10, 3.8D-11, 1.6D-10, r^2= 3.0D+00 + Vector 104 Occ=0.000000D+00 E=-5.545222D-01 + MO Center= 1.1D-10, 1.1D-10, 7.2D-11, r^2= 8.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 1.603626 -0.224590 1 U py 140 -1.586763 0.222228 1 U fxxy - 145 -1.586763 0.222228 1 U fyyy 147 -1.586763 0.222228 1 U fyzz - 91 -1.423204 0.000000 1 U pz 141 1.408238 0.000000 1 U fxxz - 148 1.408238 0.000000 1 U fzzz 146 1.408238 0.000000 1 U fyyz - 93 1.227050 -0.171850 1 U py 15 -1.109420 -0.093246 1 U px + 15 1.204151 -1.173295 1 U px 70 -1.191509 1.160978 1 U fxzz + 68 -1.191509 1.160978 1 U fxyy 65 -1.191509 1.160978 1 U fxxx + 18 0.921412 -0.897801 1 U px 91 1.180954 0.000000 1 U pz + 16 1.173295 0.023197 1 U py 146 -1.168556 0.000000 1 U fyyz + 141 -1.168556 0.000000 1 U fxxz 148 -1.168556 0.000000 1 U fzzz - Vector 105 Occ=0.000000D+00 E=-4.541838D-01 - MO Center= -3.4D-09, 2.2D-10, 9.4D-10, r^2= 2.4D+01 + Vector 105 Occ=0.000000D+00 E=-4.541819D-01 + MO Center= 1.3D-10, 1.4D-11, 7.2D-11, r^2= 1.3D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -10.541369 -3.140010 1 U s 5 -10.207366 -3.040519 1 U s - 42 4.760438 1.418015 1 U dyy 44 4.760438 1.418015 1 U dzz - 39 4.760438 1.418015 1 U dxx 3 4.075727 1.214057 1 U s - 33 2.870473 0.855042 1 U dxx 38 2.870473 0.855042 1 U dzz - 36 2.870473 0.855042 1 U dyy 32 1.493541 0.444889 1 U dzz + 4 -7.776223 7.778843 1 U s 5 -7.529827 7.532365 1 U s + 39 3.511705 -3.512889 1 U dxx 42 3.511705 -3.512889 1 U dyy + 44 3.511705 -3.512889 1 U dzz 3 3.006613 -3.007626 1 U s + 38 2.117511 -2.118224 1 U dzz 36 2.117511 -2.118224 1 U dyy + 33 2.117511 -2.118224 1 U dxx 32 1.101761 -1.102133 1 U dzz - Vector 106 Occ=0.000000D+00 E=-4.541838D-01 - MO Center= -1.1D-13, 1.6D-17, -3.6D-13, r^2= 4.9D-07 + Vector 106 Occ=0.000000D+00 E=-4.541819D-01 + MO Center= -1.5D-13, 7.4D-17, 1.5D-13, r^2= 4.5D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 10.999097 -0.002609 1 U s 79 10.650590 -0.002526 1 U s - 118 -4.967145 0.001178 1 U dzz 116 -4.967145 0.001178 1 U dyy - 113 -4.967145 0.001178 1 U dxx 77 -4.252703 0.001009 1 U s - 107 -2.995115 0.000710 1 U dxx 110 -2.995115 0.000710 1 U dyy - 112 -2.995115 0.000710 1 U dzz 106 -1.558394 0.000370 1 U dzz + 78 -10.999092 0.004146 1 U s 79 -10.650577 0.004014 1 U s + 113 4.967138 -0.001872 1 U dxx 116 4.967138 -0.001872 1 U dyy + 118 4.967138 -0.001872 1 U dzz 77 4.252709 -0.001603 1 U s + 112 2.995117 -0.001129 1 U dzz 110 2.995117 -0.001129 1 U dyy + 107 2.995117 -0.001129 1 U dxx 106 1.558388 -0.000587 1 U dzz - Vector 107 Occ=0.000000D+00 E=-2.391394D-01 - MO Center= -6.3D-08, -4.3D-12, -4.1D-10, r^2= 3.6D+00 + Vector 107 Occ=0.000000D+00 E=-2.391380D-01 + MO Center= 2.7D-09, -1.1D-12, -2.7D-12, r^2= 3.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 15.701951 0.000000 1 U px 91 -15.701951 0.000000 1 U pz - 16 0.000000 -15.701951 1 U py 65 -7.346575 0.000000 1 U fxxx - 68 -7.346575 0.000000 1 U fxyy 70 -7.346575 0.000000 1 U fxzz - 146 7.346575 0.000000 1 U fyyz 148 7.346575 0.000000 1 U fzzz - 141 7.346575 0.000000 1 U fxxz 73 0.000000 7.346575 1 U fyzz + 15 15.705354 0.000000 1 U px 91 -15.705354 0.000000 1 U pz + 16 0.000000 -15.705354 1 U py 70 -7.348171 0.000000 1 U fxzz + 68 -7.348171 0.000000 1 U fxyy 65 -7.348171 0.000000 1 U fxxx + 146 7.348171 0.000000 1 U fyyz 141 7.348171 0.000000 1 U fxxz + 148 7.348171 0.000000 1 U fzzz 73 0.000000 7.348171 1 U fyzz - Vector 108 Occ=0.000000D+00 E=-2.391394D-01 - MO Center= -1.5D-10, -1.1D-12, 2.2D-09, r^2= 3.4D-01 + Vector 108 Occ=0.000000D+00 E=-2.391380D-01 + MO Center= 1.6D-12, -6.1D-14, 1.5D-10, r^2= 2.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 4.809299 14.947304 1 U px 17 4.809299 14.947304 1 U pz - 90 -14.947304 4.809299 1 U py 139 -2.250158 -6.993494 1 U fxxx - 142 -2.250158 -6.993494 1 U fxyy 144 -2.250158 -6.993494 1 U fxzz - 72 -2.250158 -6.993494 1 U fyyz 74 -2.250158 -6.993494 1 U fzzz - 67 -2.250158 -6.993494 1 U fxxz 147 6.993494 -2.250158 1 U fyzz + 89 -3.686443 15.266574 1 U px 17 -3.686443 15.266574 1 U pz + 90 -15.266574 -3.686443 1 U py 144 1.724801 -7.142876 1 U fxzz + 142 1.724801 -7.142876 1 U fxyy 139 1.724801 -7.142876 1 U fxxx + 72 1.724801 -7.142876 1 U fyyz 74 1.724801 -7.142876 1 U fzzz + 67 1.724801 -7.142876 1 U fxxz 140 7.142876 1.724801 1 U fxxy - Vector 109 Occ=0.000000D+00 E=-2.109038D-01 - MO Center= 6.7D-08, 1.7D-10, -1.8D-08, r^2= 1.9D+01 + Vector 109 Occ=0.000000D+00 E=-2.109022D-01 + MO Center= -2.8D-09, 4.8D-12, -1.4D-09, r^2= 1.0D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 75.238010 22.334692 1 U s 3 -22.485999 -6.675055 1 U s - 36 -20.935780 -6.214867 1 U dyy 38 -20.935780 -6.214867 1 U dzz - 33 -20.935780 -6.214867 1 U dxx 5 13.025091 3.866548 1 U s - 39 -10.548862 -3.131470 1 U dxx 44 -10.548862 -3.131470 1 U dzz - 42 -10.548862 -3.131470 1 U dyy 27 -4.817413 -1.430068 1 U dxx + 4 55.501737 -55.490073 1 U s 3 -16.587509 16.584023 1 U s + 36 -15.443949 15.440704 1 U dyy 38 -15.443949 15.440704 1 U dzz + 33 -15.443949 15.440704 1 U dxx 5 9.608375 -9.606356 1 U s + 44 -7.781707 7.780072 1 U dzz 39 -7.781707 7.780072 1 U dxx + 42 -7.781707 7.780072 1 U dyy 27 -3.553723 3.552976 1 U dxx - Vector 110 Occ=0.000000D+00 E=-2.109038D-01 - MO Center= 1.9D-12, 4.2D-18, 6.3D-12, r^2= 1.8D-07 + Vector 110 Occ=0.000000D+00 E=-2.109022D-01 + MO Center= -1.2D-12, 1.3D-18, 1.2D-12, r^2= 3.9D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 -78.483098 -0.001194 1 U s 77 23.455842 0.000357 1 U s - 110 21.838761 0.000332 1 U dyy 112 21.838761 0.000332 1 U dzz - 107 21.838761 0.000332 1 U dxx 79 -13.586876 -0.000207 1 U s - 113 11.003845 0.000167 1 U dxx 118 11.003845 0.000167 1 U dzz - 116 11.003845 0.000167 1 U dyy 101 5.025193 0.000076 1 U dxx + 78 -78.483061 -0.000497 1 U s 77 23.455815 0.000148 1 U s + 110 21.838748 0.000138 1 U dyy 112 21.838748 0.000138 1 U dzz + 107 21.838748 0.000138 1 U dxx 79 -13.586866 -0.000086 1 U s + 113 11.003840 0.000070 1 U dxx 118 11.003840 0.000070 1 U dzz + 116 11.003840 0.000070 1 U dyy 101 5.025195 0.000032 1 U dxx - Vector 111 Occ=0.000000D+00 E=-1.239468D-01 - MO Center= 1.0D-09, -2.5D-10, -6.9D-11, r^2= 9.2D-01 + Vector 111 Occ=0.000000D+00 E=-1.239457D-01 + MO Center= -2.9D-10, -7.3D-11, -2.6D-11, r^2= 5.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 20.722426 0.000000 1 U pz 90 -18.902233 2.520574 1 U py - 89 -1.817366 -14.355537 1 U px 15 10.647799 2.610439 1 U px - 16 -2.610439 -10.074627 1 U py 141 -9.195580 0.000000 1 U fxxz - 148 -9.195580 0.000000 1 U fzzz 146 -9.195580 0.000000 1 U fyyz - 140 8.387870 -1.118505 1 U fxxy 145 8.387870 -1.118505 1 U fyyy + 15 26.366079 -6.376676 1 U px 91 19.544009 0.000000 1 U pz + 70 -11.699956 2.829652 1 U fxzz 68 -11.699956 2.829652 1 U fxyy + 65 -11.699956 2.829652 1 U fxxx 16 6.376676 6.822069 1 U py + 146 -8.672660 0.000000 1 U fyyz 148 -8.672660 0.000000 1 U fzzz + 141 -8.672660 0.000000 1 U fxxz 12 -5.604472 1.355450 1 U px - Vector 112 Occ=0.000000D+00 E=-1.239468D-01 - MO Center= 1.8D-09, 4.5D-11, -3.9D-10, r^2= 1.7D+00 + Vector 112 Occ=0.000000D+00 E=-1.239457D-01 + MO Center= -1.8D-11, -3.1D-11, -1.5D-10, r^2= 2.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 -3.149721 -20.358957 1 U pz 16 0.409601 19.184701 1 U py - 15 14.550815 -0.409601 1 U px 89 4.207470 10.006371 1 U px - 90 -10.352586 -1.057749 1 U py 67 1.397689 9.034291 1 U fxxz - 74 1.397689 9.034291 1 U fzzz 72 1.397689 9.034291 1 U fyyz - 66 -0.181760 -8.513215 1 U fxxy 71 -0.181760 -8.513215 1 U fyyy + 89 25.530384 9.333862 1 U px 17 -18.520024 -2.378578 1 U pz + 144 -11.329116 -4.141904 1 U fxzz 142 -11.329116 -4.141904 1 U fxyy + 139 -11.329116 -4.141904 1 U fxxx 90 6.955284 -7.010359 1 U py + 72 8.218266 1.055495 1 U fyyz 74 8.218266 1.055495 1 U fzzz + 67 8.218266 1.055495 1 U fxxz 16 -3.843721 -4.986017 1 U py - Vector 113 Occ=0.000000D+00 E=-1.239468D-01 - MO Center= 2.2D-09, 3.3D-10, 5.4D-11, r^2= 2.2D+00 + Vector 113 Occ=0.000000D+00 E=-1.239457D-01 + MO Center= -1.3D-11, -1.4D-11, 6.3D-12, r^2= 4.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 -19.163621 0.000000 1 U pz 90 -18.368057 3.596500 1 U py - 15 -16.863160 2.646132 1 U px 89 -3.093776 -14.301471 1 U px - 146 8.503861 0.000000 1 U fyyz 141 8.503861 0.000000 1 U fxxz - 148 8.503861 0.000000 1 U fzzz 147 8.150829 -1.595948 1 U fyzz - 140 8.150829 -1.595948 1 U fxxy 145 8.150829 -1.595948 1 U fyyy + 16 5.489480 25.912678 1 U py 91 -20.948607 0.000000 1 U pz + 73 -2.435958 -11.498759 1 U fyzz 66 -2.435958 -11.498759 1 U fxxy + 71 -2.435958 -11.498759 1 U fyyy 146 9.295951 0.000000 1 U fyyz + 141 9.295951 0.000000 1 U fxxz 148 9.295951 0.000000 1 U fzzz + 15 4.964071 -5.489480 1 U px 89 4.782803 3.862092 1 U px - Vector 114 Occ=0.000000D+00 E=-1.239468D-01 - MO Center= 1.7D-09, -1.5D-10, 2.6D-10, r^2= 1.7D+00 + Vector 114 Occ=0.000000D+00 E=-1.239457D-01 + MO Center= 1.8D-11, 6.0D-13, -7.2D-11, r^2= 2.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 -2.369522 -19.151178 1 U pz 16 1.296294 -18.553689 1 U py - 89 -0.522813 17.121785 1 U px 15 -14.478065 -1.296294 1 U px - 72 1.051476 8.498339 1 U fyyz 67 1.051476 8.498339 1 U fxxz - 74 1.051476 8.498339 1 U fzzz 73 -0.575231 8.233203 1 U fyzz - 66 -0.575231 8.233203 1 U fxxy 71 -0.575231 8.233203 1 U fyyy + 90 18.752443 -18.684216 1 U py 17 17.919515 12.279530 1 U pz + 140 -8.321402 8.291126 1 U fxxy 147 -8.321402 8.291126 1 U fyzz + 145 -8.321402 8.291126 1 U fyyy 72 -7.951790 -5.449045 1 U fyyz + 74 -7.951790 -5.449045 1 U fzzz 67 -7.951790 -5.449045 1 U fxxz + 89 0.764700 6.472913 1 U px 87 -3.986090 3.971587 1 U py - Vector 115 Occ=0.000000D+00 E= 6.481619D-01 - MO Center= -4.0D-08, 2.3D-10, 4.4D-10, r^2= 1.8D+00 + Vector 115 Occ=0.000000D+00 E= 6.481622D-01 + MO Center= 1.7D-09, 2.0D-11, 2.2D-11, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 29.720006 1 U py 91 29.720006 0.000000 1 U pz - 15 -29.720006 0.000000 1 U px 66 0.000000 -12.007585 1 U fxxy - 71 0.000000 -12.007585 1 U fyyy 73 0.000000 -12.007585 1 U fyzz - 141 -12.007585 0.000000 1 U fxxz 148 -12.007585 0.000000 1 U fzzz - 146 -12.007585 0.000000 1 U fyyz 68 12.007585 0.000000 1 U fxyy + 91 29.719833 0.000000 1 U pz 15 -29.719833 0.000000 1 U px + 16 0.000000 29.719833 1 U py 146 -12.007516 0.000000 1 U fyyz + 148 -12.007516 0.000000 1 U fzzz 141 -12.007516 0.000000 1 U fxxz + 70 12.007516 0.000000 1 U fxzz 68 12.007516 0.000000 1 U fxyy + 65 12.007516 0.000000 1 U fxxx 73 0.000000 -12.007516 1 U fyzz --------------------------------------------- @@ -9910,7 +9914,7 @@ task sodft energy = 0.0929 (Exact = 0.0000) - Task times cpu: 16.4s wall: 16.5s + Task times cpu: 7.9s wall: 9.9s NWChem Input Module @@ -10019,40 +10023,40 @@ task sodft energy Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 U 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - Time prior to 1st pass: 121.4 + Time prior to 1st pass: 67.6 - Grid_pts file = ./u_sodft_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/u_sodft_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 68 Max. recs in file = 560267 + Max. records in memory = 18 Max. recs in file = 111194 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.26 12256342 - Stack Space remaining (MW): 13.06 13061188 + Heap Space remaining (MW): 16.15 16147592 + Stack Space remaining (MW): 16.34 16337988 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -43.6648599652 -4.37D+01 7.62D-02 7.34D+00 124.1 + d= 0,ls=0.0,diis 1 -43.6648599703 -4.37D+01 7.62D-02 7.34D+00 69.3 7.62D-02 7.34D+00 - d= 0,ls=0.0,diis 2 -44.5492633844 -8.84D-01 9.06D-03 1.08D-01 126.8 + d= 0,ls=0.0,diis 2 -44.5492633936 -8.84D-01 9.06D-03 1.08D-01 70.9 9.06D-03 1.08D-01 - d= 0,ls=0.0,diis 3 -44.5659194123 -1.67D-02 7.83D-04 9.41D-04 129.5 + d= 0,ls=0.0,diis 3 -44.5659194214 -1.67D-02 7.83D-04 9.41D-04 72.5 7.83D-04 9.41D-04 - d= 0,ls=0.0,diis 4 -44.5660771703 -1.58D-04 6.03D-06 3.23D-08 132.2 + d= 0,ls=0.0,diis 4 -44.5660771794 -1.58D-04 6.03D-06 3.23D-08 73.7 6.03D-06 3.23D-08 - d= 0,ls=0.0,diis 5 -44.5660774511 -2.81D-07 1.75D-06 1.25D-09 134.9 + d= 0,ls=0.0,diis 5 -44.5660774511 -2.72D-07 1.75D-06 1.25D-09 75.0 1.75D-06 1.25D-09 Total DFT energy = -44.566077451214 - One electron energy = -58.793445450426 - Coulomb energy = 17.929608456056 - Exchange-Corr. energy = -3.702240456843 + One electron energy = -58.793445453678 + Coulomb energy = 17.929608462924 + Exchange-Corr. energy = -3.702240460459 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 7.999999999999 - Total iterative time = 16.2s + Total iterative time = 8.6s @@ -10060,1141 +10064,1141 @@ task sodft energy ------------------------------------ Vector 2 Occ=1.000000D+00 E=-4.305132D+00 - MO Center= -1.4D-13, 1.6D-16, -4.7D-13, r^2= 3.9D-07 + MO Center= -3.3D-15, -3.7D-19, 3.3D-15, r^2= 1.1D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 76 1.295746 0.000000 1 U s 75 0.905714 0.000000 1 U s - 77 0.408753 0.000000 1 U s + 76 1.295747 0.000000 1 U s 75 0.905714 0.000000 1 U s + 77 0.408751 0.000000 1 U s Vector 3 Occ=1.000000D+00 E=-3.632641D+00 - MO Center= 4.8D-12, -2.3D-15, -3.4D-12, r^2= 2.6D-03 + MO Center= -2.4D-11, -3.6D-13, -1.5D-12, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 0.699643 -0.042739 1 U py 17 -0.042739 -0.699643 1 U pz - 89 -0.042739 -0.699643 1 U px 84 -0.626745 0.038286 1 U py - 11 0.038286 0.626745 1 U pz 83 0.038286 0.626745 1 U px - 147 -0.277179 0.016932 1 U fyzz 145 -0.277179 0.016932 1 U fyyy - 140 -0.277179 0.016932 1 U fxxy 74 0.016932 0.277179 1 U fzzz + 15 0.702638 0.000000 1 U px 16 0.000000 -0.702638 1 U py + 91 -0.702638 0.000000 1 U pz 9 -0.629427 0.000000 1 U px + 10 0.000000 0.629427 1 U py 85 0.629427 0.000000 1 U pz + 70 -0.278365 0.000000 1 U fxzz 68 -0.278365 0.000000 1 U fxyy + 65 -0.278365 0.000000 1 U fxxx 73 0.000000 0.278365 1 U fyzz Vector 4 Occ=1.000000D+00 E=-3.632641D+00 - MO Center= 5.3D-10, -3.9D-12, -1.2D-12, r^2= 2.3D-01 + MO Center= 7.1D-13, -3.4D-13, -2.1D-11, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 -0.700947 1 U py 91 -0.700947 0.000000 1 U pz - 15 0.700947 0.000000 1 U px 10 0.000000 0.627913 1 U py - 85 0.627913 0.000000 1 U pz 9 -0.627913 0.000000 1 U px - 73 0.000000 0.277695 1 U fyzz 71 0.000000 0.277695 1 U fyyy - 66 0.000000 0.277695 1 U fxxy 148 0.277695 0.000000 1 U fzzz + 89 0.698527 0.075892 1 U px 90 -0.075892 0.698527 1 U py + 17 0.698527 0.075892 1 U pz 83 -0.625745 -0.067984 1 U px + 84 0.067984 -0.625745 1 U py 11 -0.625745 -0.067984 1 U pz + 144 -0.276737 -0.030066 1 U fxzz 142 -0.276737 -0.030066 1 U fxyy + 139 -0.276737 -0.030066 1 U fxxx 145 0.030066 -0.276737 1 U fyyy Vector 5 Occ=1.000000D+00 E=-2.976284D+00 - MO Center= -1.5D-10, -1.5D-11, 1.7D-11, r^2= 1.5D-01 + MO Center= -2.6D-13, -2.4D-13, -3.2D-13, r^2= 3.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 85 -0.382853 0.000000 1 U pz 84 -0.365104 0.050883 1 U py - 83 -0.081777 -0.343946 1 U px 88 -0.290165 0.000000 1 U pz - 87 -0.276713 0.038565 1 U py 9 -0.275910 0.025804 1 U px - 86 -0.061979 -0.260677 1 U px 91 -0.251826 0.000000 1 U pz - 90 -0.240151 0.033469 1 U py 89 -0.053790 -0.226234 1 U px + 10 0.273911 0.301870 1 U py 13 0.207597 0.228788 1 U py + 83 0.300374 0.012071 1 U px 11 -0.288483 -0.027712 1 U pz + 85 -0.285584 0.000000 1 U pz 9 0.016287 -0.273911 1 U px + 16 0.180168 0.198559 1 U py 86 0.227654 0.009148 1 U px + 14 -0.218642 -0.021003 1 U pz 88 -0.216444 0.000000 1 U pz Vector 6 Occ=1.000000D+00 E=-2.976284D+00 - MO Center= -7.3D-11, 2.1D-10, 2.0D-10, r^2= 4.2D-01 + MO Center= -2.8D-13, -3.2D-13, -2.9D-13, r^2= 3.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 11 -0.315939 0.216237 1 U pz 10 -0.330027 0.164219 1 U py - 9 0.126772 0.330027 1 U px 14 -0.239450 0.163886 1 U pz - 13 -0.250128 0.124462 1 U py 83 0.242270 -0.134539 1 U px - 12 0.096080 0.250128 1 U px 17 -0.207812 0.142232 1 U pz - 16 -0.217079 0.108017 1 U py 15 0.083385 0.217079 1 U px + 84 -0.300650 0.273643 1 U py 87 -0.227863 0.207395 1 U py + 9 0.301084 0.016374 1 U px 85 0.290751 0.000000 1 U pz + 11 -0.284109 -0.026581 1 U pz 83 0.010465 -0.274070 1 U px + 90 -0.197756 0.179992 1 U py 12 0.228192 0.012410 1 U px + 88 0.220361 0.000000 1 U pz 14 -0.215326 -0.020145 1 U pz Vector 7 Occ=1.000000D+00 E=-2.976284D+00 - MO Center= -1.0D-10, 1.0D-11, 2.4D-11, r^2= 9.3D-02 + MO Center= -2.8D-14, 7.7D-12, 2.4D-13, r^2= 1.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 85 0.417726 0.000000 1 U pz 84 -0.370034 0.073294 1 U py - 88 0.316595 0.000000 1 U pz 83 -0.022636 -0.287601 1 U px - 87 -0.280450 0.055550 1 U py 91 0.274764 0.000000 1 U pz - 90 -0.243394 0.048210 1 U py 86 -0.017156 -0.217973 1 U px - 9 0.215176 0.022831 1 U px 10 -0.022831 -0.202550 1 U py + 10 0.294195 -0.280427 1 U py 13 0.222971 -0.212536 1 U py + 9 0.003505 -0.294195 1 U px 11 0.013598 -0.292372 1 U pz + 85 0.283932 0.000000 1 U pz 83 -0.010862 0.281920 1 U px + 16 0.193510 -0.184454 1 U py 12 0.002656 -0.222971 1 U px + 14 0.010306 -0.221589 1 U pz 88 0.215192 0.000000 1 U pz Vector 8 Occ=1.000000D+00 E=-2.976284D+00 - MO Center= -1.4D-10, -8.0D-11, 1.3D-10, r^2= 2.5D-01 + MO Center= 6.3D-12, -1.6D-13, -4.0D-13, r^2= 1.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 11 -0.218695 -0.355902 1 U pz 10 0.131279 0.353642 1 U py - 14 -0.165750 -0.269739 1 U pz 9 0.256897 -0.131279 1 U px - 13 0.099496 0.268026 1 U py 17 -0.143849 -0.234099 1 U pz - 16 0.086350 0.232612 1 U py 12 0.194703 -0.099496 1 U px - 83 0.132104 0.171387 1 U px 84 -0.184515 0.086592 1 U py + 84 -0.294477 0.281678 1 U py 87 -0.223185 0.213484 1 U py + 83 -0.294161 -0.010582 1 U px 85 -0.291756 0.000000 1 U pz + 11 0.012483 -0.283895 1 U pz 9 -0.281167 -0.001872 1 U px + 90 -0.193696 0.185277 1 U py 86 -0.222945 -0.008020 1 U px + 88 -0.221122 0.000000 1 U pz 14 0.009461 -0.215165 1 U pz Vector 9 Occ=0.000000D+00 E=-2.813814D+00 - MO Center= 7.9D-12, -2.9D-12, -2.8D-12, r^2= 2.2D-01 + MO Center= -5.8D-14, 4.0D-14, -7.5D-14, r^2= 9.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 -1.698300 -0.318439 1 U fxyz 46 0.093456 -1.039574 1 U fxxy - 121 -0.869550 -0.062067 1 U fxxz 48 -0.799908 -0.093456 1 U fxyy - 47 0.058351 -0.735089 1 U fxxz 124 -0.105571 0.712678 1 U fxzz - 50 -0.631935 -0.023186 1 U fxzz 52 -0.018616 0.565841 1 U fyyz - 122 0.207497 -0.476197 1 U fxyy 127 0.487014 0.052591 1 U fyzz + 123 1.842421 -0.006663 1 U fxyz 50 -0.496688 -0.627586 1 U fxzz + 53 0.627586 0.481631 1 U fyzz 121 -0.382360 -0.647754 1 U fxxz + 126 -0.351379 0.647754 1 U fyyz 122 -0.443440 -0.578244 1 U fxyy + 120 -0.425571 0.586991 1 U fxxy 46 -0.567080 -0.138646 1 U fxxy + 48 0.105933 0.567080 1 U fxyy 52 -0.081069 -0.540903 1 U fyyz Vector 10 Occ=0.000000D+00 E=-2.813814D+00 - MO Center= 1.1D-12, -4.5D-14, -4.1D-13, r^2= 6.1D-02 + MO Center= 1.1D-14, -9.4D-14, 3.8D-14, r^2= 1.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 -0.076997 1.726352 1 U fxyz 120 1.033512 0.145980 1 U fxxy - 47 0.137747 -0.860639 1 U fxxz 122 -0.091381 0.800265 1 U fxyy - 121 0.729093 0.110743 1 U fxxz 50 0.718110 0.059697 1 U fxzz - 124 -0.121415 0.620349 1 U fxzz 126 -0.555086 -0.110743 1 U fyyz - 48 -0.511158 0.093442 1 U fxyy 53 -0.059697 0.486102 1 U fyzz + 49 -1.255931 1.336697 1 U fxyz 124 0.114364 0.781881 1 U fxzz + 127 0.070558 -0.779349 1 U fyzz 48 -0.132791 -0.724113 1 U fxyy + 47 -0.199423 -0.704329 1 U fxxz 46 0.724113 0.083586 1 U fxxy + 52 0.698162 0.170837 1 U fyyz 120 -0.303213 0.524171 1 U fxxy + 122 -0.357924 -0.481044 1 U fxyy 126 0.356641 0.422524 1 U fyyz Vector 11 Occ=0.000000D+00 E=-2.813814D+00 - MO Center= 1.8D-13, -3.1D-14, -1.6D-13, r^2= 1.9D-02 + MO Center= -2.9D-13, -1.3D-13, -2.2D-13, r^2= 1.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 127 1.111684 -0.092808 1 U fyzz 52 0.038129 1.104835 1 U fyyz - 122 -0.329862 0.990499 1 U fxyy 124 0.165824 -1.011044 1 U fxzz - 49 0.366025 0.515560 1 U fxyz 120 0.459817 0.311608 1 U fxxy - 54 0.018254 -0.530682 1 U fzzz 125 -0.523833 -0.072933 1 U fyyy - 47 -0.092891 0.487210 1 U fxxz 123 0.426557 0.065255 1 U fxyz + 124 0.872386 0.484139 1 U fxzz 47 -0.916137 -0.234879 1 U fxxz + 127 -0.648088 0.542174 1 U fyzz 48 0.790763 -0.214555 1 U fxyy + 126 -0.684049 0.197248 1 U fyyz 46 0.214555 0.673153 1 U fxxy + 120 -0.099692 -0.673427 1 U fxxy 52 -0.144783 -0.614291 1 U fyyz + 122 0.319787 -0.382749 1 U fxyy 54 0.353640 0.283057 1 U fzzz Vector 12 Occ=0.000000D+00 E=-2.813814D+00 - MO Center= 1.6D-12, 5.3D-13, 5.5D-13, r^2= 1.6D-01 + MO Center= -2.6D-13, -1.2D-13, -2.0D-13, r^2= 1.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 53 0.130906 -1.107902 1 U fyzz 126 1.103011 0.076029 1 U fyyz - 48 -1.001294 0.295534 1 U fxyy 50 1.015965 -0.130906 1 U fxzz - 123 0.502469 0.383280 1 U fxyz 46 -0.295534 -0.470327 1 U fxxy - 128 -0.530967 0.000000 1 U fzzz 51 0.054876 0.526076 1 U fyyy - 121 0.489888 -0.076029 1 U fxxz 49 -0.050951 -0.428587 1 U fxyz + 50 -0.960654 -0.161840 1 U fxzz 121 -0.834651 -0.385317 1 U fxxz + 53 0.161840 0.839645 1 U fyzz 122 0.460318 0.668301 1 U fxyy + 52 0.428523 0.603219 1 U fyyz 120 0.590042 -0.368733 1 U fxxy + 46 0.508589 -0.461636 1 U fxxy 126 -0.515573 0.385317 1 U fyyz + 48 -0.011561 -0.508589 1 U fxyy 127 0.363598 -0.297897 1 U fyzz Vector 13 Occ=0.000000D+00 E=-2.813814D+00 - MO Center= 4.4D-12, -1.3D-12, -1.5D-12, r^2= 2.1D-01 + MO Center= -1.9D-13, -1.8D-13, -1.9D-13, r^2= 1.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 1.512814 -0.755359 1 U fxyz 127 -0.654819 0.721580 1 U fyzz - 121 -0.817966 0.419976 1 U fxxz 52 -0.651036 -0.590450 1 U fyyz - 46 -0.407262 -0.604429 1 U fxxy 50 -0.654138 0.213166 1 U fxzz - 120 0.599191 -0.268725 1 U fxxy 48 -0.412658 0.407262 1 U fxyy - 122 0.047230 0.516279 1 U fxyy 126 0.242654 -0.419976 1 U fyyz + 123 1.789207 0.005144 1 U fxyz 50 0.574150 -0.598409 1 U fxzz + 53 0.598409 -0.573916 1 U fyzz 126 0.432805 0.601419 1 U fyyz + 121 0.428245 -0.601419 1 U fxxz 122 0.372805 0.571659 1 U fxyy + 120 0.414505 -0.495846 1 U fxxy 48 -0.150815 0.589378 1 U fxyy + 46 -0.589378 0.136201 1 U fxxy 52 0.142671 0.578180 1 U fyyz Vector 14 Occ=0.000000D+00 E=-2.813814D+00 - MO Center= 1.4D-12, 9.2D-14, 1.4D-13, r^2= 6.7D-02 + MO Center= -3.5D-13, -2.6D-13, -2.9D-13, r^2= 1.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 -1.151932 -1.237808 1 U fxyz 53 -0.360270 -0.905280 1 U fyzz - 47 -0.618837 -0.680165 1 U fxxz 126 0.816649 -0.324710 1 U fyyz - 120 0.593335 -0.423321 1 U fxxy 124 0.537909 0.429052 1 U fxzz - 46 0.466952 0.461762 1 U fxxy 122 0.243710 0.526073 1 U fxyy - 48 0.225291 -0.466952 1 U fxyy 52 0.080003 0.478378 1 U fyyz + 49 -1.155861 1.379097 1 U fxyz 127 0.821263 -0.102223 1 U fyzz + 124 0.812639 -0.054974 1 U fxzz 52 0.187623 0.708519 1 U fyyz + 47 -0.720436 -0.051342 1 U fxxz 48 0.184440 0.666626 1 U fxyy + 46 -0.666626 -0.007453 1 U fxxy 120 -0.502316 0.378834 1 U fxxy + 122 -0.556439 -0.283257 1 U fxyy 126 -0.331070 -0.474252 1 U fyyz Vector 15 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 1.2D-11, -4.3D-12, -3.9D-12, r^2= 2.5D-01 + MO Center= -1.2D-14, -1.9D-14, 2.1D-14, r^2= 5.2D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 1.308626 0.837203 1 U fxyz 121 -0.949989 -0.141441 1 U fxxz - 120 -0.884402 -0.305702 1 U fxxy 48 0.682933 0.395155 1 U fxyy - 50 0.703133 0.353704 1 U fxzz 46 0.607418 -0.436077 1 U fxxy - 47 0.567233 -0.436836 1 U fxxz 123 0.424525 0.493712 1 U fxyz - 45 -0.462022 -0.249620 1 U fxxx 127 0.471485 0.046817 1 U fyzz + 123 1.599232 -0.081893 1 U fxyz 120 -0.745416 -0.464141 1 U fxxy + 47 -0.398647 -0.715542 1 U fxxz 124 -0.629456 -0.508223 1 U fxzz + 126 -0.647968 -0.480304 1 U fyyz 48 -0.442247 -0.646124 1 U fxyy + 53 -0.319312 -0.607021 1 U fyzz 49 0.414637 0.461618 1 U fxyz + 122 -0.233331 0.538098 1 U fxyy 127 -0.207855 0.507377 1 U fyzz Vector 16 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 1.6D-12, -3.1D-13, -6.8D-13, r^2= 3.4D-02 + MO Center= 1.8D-14, 6.1D-15, -2.8D-14, r^2= 1.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 -0.134756 1.547464 1 U fxyz 47 -0.467228 0.838988 1 U fxxz - 46 -0.297199 0.887487 1 U fxxy 122 -0.103460 0.782375 1 U fxyy - 124 -0.148423 0.772684 1 U fxzz 120 -0.716072 0.215346 1 U fxxy - 121 -0.692332 0.183084 1 U fxxz 49 -0.132606 -0.637610 1 U fxyz - 119 0.083961 -0.518353 1 U fxxx 53 0.250462 -0.402029 1 U fyzz + 49 -0.409801 -1.504456 1 U fxyz 50 0.708319 0.459705 1 U fxzz + 52 0.653267 0.532109 1 U fyyz 121 -0.795013 -0.161525 1 U fxxz + 46 0.616314 0.527147 1 U fxxy 122 -0.732858 -0.256847 1 U fxyy + 127 -0.737010 -0.098961 1 U fyzz 123 0.596361 0.173387 1 U fxyz + 53 -0.459705 0.366050 1 U fyzz 48 -0.440454 0.318133 1 U fxyy Vector 17 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 1.1D-12, -2.3D-12, -8.8D-13, r^2= 1.1D-01 + MO Center= -2.3D-14, -2.0D-13, -1.2D-13, r^2= 9.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 -0.500942 -1.274125 1 U fxyz 122 -0.989300 0.825343 1 U fxyy - 124 1.185297 -0.438699 1 U fxzz 120 -0.574872 -0.352237 1 U fxxy - 53 -0.513706 0.294738 1 U fyzz 47 0.548235 -0.188227 1 U fxxz - 123 0.324244 -0.423887 1 U fxyz 50 -0.062919 0.513706 1 U fxzz - 52 0.446492 -0.239765 1 U fyyz 48 -0.130261 -0.433529 1 U fxyy + 123 1.081978 -0.147455 1 U fxyz 124 0.121151 0.932782 1 U fxzz + 127 -0.104672 -0.899136 1 U fyzz 47 -0.127537 0.744369 1 U fxxz + 46 0.212495 -0.691679 1 U fxxy 52 -0.650448 0.293085 1 U fyyz + 48 0.617952 -0.328494 1 U fxyy 49 0.376826 -0.497376 1 U fxyz + 121 0.257327 0.481973 1 U fxxz 122 -0.422307 0.297006 1 U fxyy Vector 18 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 5.5D-12, 8.2D-13, -5.4D-13, r^2= 2.6D-01 + MO Center= -3.0D-13, -1.3D-13, -2.3D-13, r^2= 1.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 0.043029 1.368387 1 U fxyz 48 1.234944 0.367524 1 U fxyy - 50 -1.261851 0.065198 1 U fxzz 46 0.389039 -0.550750 1 U fxxy - 127 -0.588547 -0.068011 1 U fyzz 121 0.577658 -0.043684 1 U fxxz - 49 -0.465043 -0.261597 1 U fxyz 124 -0.260716 -0.446900 1 U fxzz - 126 0.504856 0.043684 1 U fyyz 122 0.051442 0.449968 1 U fxyy + 49 -0.848495 0.838107 1 U fxyz 53 -0.634222 -0.668678 1 U fyzz + 50 0.654168 0.634222 1 U fxzz 126 -0.688787 0.266611 1 U fyyz + 123 0.735221 -0.040217 1 U fxyz 122 0.673105 -0.216210 1 U fxyy + 120 0.640457 0.254051 1 U fxxy 121 -0.634060 -0.266611 1 U fxxz + 47 0.226690 0.505418 1 U fxxz 52 -0.484116 -0.219827 1 U fyyz Vector 19 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 5.5D-13, -1.0D-13, -1.1D-13, r^2= 4.4D-02 + MO Center= -3.7D-13, -2.5D-13, -4.0D-13, r^2= 1.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 52 0.325051 1.294997 1 U fyyz 127 -1.143953 0.519355 1 U fyzz - 123 -0.599071 -0.758467 1 U fxyz 54 -0.196591 -0.545909 1 U fzzz - 125 0.531231 -0.195806 1 U fyyy 124 0.070418 0.493776 1 U fxzz - 49 0.302089 0.388606 1 U fxyz 53 0.209821 0.411730 1 U fyzz - 120 -0.449741 0.068065 1 U fxxy 47 0.264721 0.342731 1 U fxxz + 52 -0.778040 -0.600379 1 U fyyz 127 0.613381 -0.757156 1 U fyzz + 121 -0.875294 0.130096 1 U fxxz 50 0.824959 -0.099655 1 U fxzz + 120 -0.736663 0.272627 1 U fxxy 122 0.293510 0.723662 1 U fxyy + 46 -0.007814 0.765510 1 U fxxy 48 -0.715176 -0.038255 1 U fxyy + 47 0.591069 -0.113264 1 U fxxz 124 0.570186 -0.100262 1 U fxzz Vector 20 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 2.8D-12, 1.4D-13, 4.2D-14, r^2= 7.8D-02 + MO Center= -2.0D-13, -2.5D-13, -9.3D-14, r^2= 1.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 126 -1.328603 0.132853 1 U fyyz 53 0.101310 -1.252276 1 U fyzz - 49 -0.916327 -0.306705 1 U fxyz 128 0.580278 0.000000 1 U fzzz - 51 -0.004366 0.566143 1 U fyyy 50 0.488558 -0.101310 1 U fxzz - 123 -0.468326 -0.152654 1 U fxyz 127 -0.458344 -0.058077 1 U fyzz - 46 -0.088213 -0.446154 1 U fxxy 121 -0.412231 -0.132853 1 U fxxz + 126 0.801622 0.596052 1 U fyyz 53 -0.579911 0.783374 1 U fyzz + 47 -0.119644 -0.858848 1 U fxxz 124 -0.128753 -0.818281 1 U fxzz + 48 0.817050 0.093227 1 U fxyy 46 0.077087 -0.798802 1 U fxxy + 120 -0.695714 0.231192 1 U fxxy 122 0.240301 0.655147 1 U fxyy + 121 -0.082429 -0.596052 1 U fxxz 50 0.064181 0.579911 1 U fxzz Vector 21 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 1.0D-12, -7.5D-13, -5.3D-13, r^2= 4.2D-02 + MO Center= -1.8D-13, -1.4D-13, -1.9D-13, r^2= 7.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 -0.829238 -1.220594 1 U fxyz 121 0.974008 -0.162574 1 U fxxz - 46 -0.292763 -0.883315 1 U fxxy 127 0.875238 -0.115732 1 U fyzz - 52 -0.386641 -0.775564 1 U fyyz 122 0.481949 0.508965 1 U fxyy - 120 -0.608639 0.211040 1 U fxxy 124 -0.073137 0.616142 1 U fxzz - 49 0.199347 0.541818 1 U fxyz 47 0.197772 0.516468 1 U fxxz + 123 -1.966347 -0.000315 1 U fxyz 121 -0.429944 -0.503271 1 U fxxz + 50 0.430101 -0.479903 1 U fxzz 126 -0.393437 0.503271 1 U fyyz + 120 -0.407700 -0.472132 1 U fxxy 53 0.479903 -0.393279 1 U fyzz + 127 -0.610219 -0.111769 1 U fyzz 122 -0.321193 0.519337 1 U fxyy + 124 -0.560502 0.082603 1 U fxzz 52 -0.262708 0.498582 1 U fyyz Vector 22 Occ=0.000000D+00 E=-2.543937D+00 - MO Center= 6.7D-12, -1.3D-12, -9.6D-13, r^2= 2.0D-01 + MO Center= -3.9D-13, -4.7D-13, -4.2D-13, r^2= 1.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 1.474851 -0.048958 1 U fxyz 47 -0.442324 -0.882850 1 U fxxz - 120 -0.886330 0.283732 1 U fxxy 53 -0.421963 -0.775633 1 U fyzz - 126 -0.854621 0.144337 1 U fyyz 48 -0.695074 -0.089761 1 U fxyy - 46 0.187865 0.616086 1 U fxxy 50 -0.454796 0.421963 1 U fxzz - 123 0.555252 -0.157977 1 U fxyz 121 0.533784 -0.144337 1 U fxxz + 49 -1.364066 1.429820 1 U fxyz 124 -0.634458 -0.058698 1 U fxzz + 46 0.070740 0.630573 1 U fxxy 52 -0.626417 -0.062234 1 U fyyz + 47 0.080452 0.623335 1 U fxxz 127 -0.619799 0.088493 1 U fyzz + 53 -0.330799 0.517375 1 U fyzz 48 -0.604936 -0.097748 1 U fxyy + 50 -0.468261 0.330799 1 U fxzz 126 0.543012 0.162311 1 U fyyz Vector 23 Occ=0.000000D+00 E=-2.105833D+00 - MO Center= -2.2D-12, 1.7D-12, 2.5D-12, r^2= 3.1D-01 + MO Center= 7.9D-13, 5.8D-13, 9.0D-13, r^2= 3.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 0.099092 0.478903 1 U dyz 102 -0.377117 -0.052264 1 U dxy - 99 0.075496 0.364867 1 U dyz 29 0.081581 0.329009 1 U dxz - 96 -0.287319 -0.039819 1 U dxy 103 0.276423 -0.023086 1 U dxz - 23 0.062155 0.250666 1 U dxz 32 0.251776 -0.040726 1 U dzz - 101 0.009772 0.235376 1 U dxx 30 -0.227128 0.058366 1 U dyy + 102 -0.015373 -0.443966 1 U dxy 29 -0.383582 -0.199368 1 U dxz + 105 0.277414 -0.237497 1 U dyz 96 -0.011712 -0.338250 1 U dxy + 23 -0.292244 -0.151895 1 U dxz 101 -0.275850 -0.061332 1 U dxx + 99 0.211357 -0.180944 1 U dyz 103 -0.153050 -0.196077 1 U dxz + 31 -0.214741 -0.060384 1 U dyz 95 -0.210165 -0.046728 1 U dxx Vector 24 Occ=0.000000D+00 E=-2.105833D+00 - MO Center= -2.0D-11, 2.6D-12, 4.0D-12, r^2= 4.6D-01 + MO Center= 9.8D-13, 8.5D-13, 9.6D-13, r^2= 4.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 0.443698 0.205976 1 U dyz 28 0.035319 -0.378937 1 U dxy - 25 0.338045 0.156929 1 U dyz 103 -0.301503 -0.154638 1 U dxz - 22 0.026909 -0.288705 1 U dxy 29 -0.085673 0.263891 1 U dxz - 97 -0.229710 -0.117815 1 U dxz 106 0.097216 -0.235863 1 U dzz - 27 0.226814 0.063319 1 U dxx 104 -0.108760 0.207835 1 U dyy + 31 -0.098073 -0.410499 1 U dyz 103 -0.378690 -0.061032 1 U dxz + 28 0.289118 -0.249701 1 U dxy 25 -0.074720 -0.312752 1 U dyz + 29 0.285134 -0.074325 1 U dxz 97 -0.288516 -0.046499 1 U dxz + 22 0.220274 -0.190243 1 U dxy 105 -0.228086 -0.128988 1 U dyz + 27 0.209464 0.116717 1 U dxx 106 -0.231878 0.057466 1 U dzz Vector 25 Occ=0.000000D+00 E=-2.105833D+00 - MO Center= -1.2D-11, 1.8D-12, -1.4D-12, r^2= 2.8D-01 + MO Center= 2.7D-13, 1.4D-13, 3.8D-13, r^2= 1.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 102 0.211752 0.409161 1 U dxy 29 0.390534 -0.145932 1 U dxz - 105 -0.330703 0.234948 1 U dyz 96 0.161330 0.311732 1 U dxy - 23 0.297541 -0.111183 1 U dxz 99 -0.251957 0.179002 1 U dyz - 101 0.266565 -0.119228 1 U dxx 103 0.127480 0.216215 1 U dxz - 95 0.203091 -0.090838 1 U dxx 32 0.120809 0.182306 1 U dzz + 102 -0.447011 0.034961 1 U dxy 105 0.355757 0.193212 1 U dyz + 96 -0.340569 0.026636 1 U dxy 29 0.228070 0.230143 1 U dxz + 99 0.271044 0.147205 1 U dyz 31 -0.216868 -0.193109 1 U dyz + 103 0.119447 -0.231437 1 U dxz 23 0.173762 0.175341 1 U dxz + 101 0.087677 0.225718 1 U dxx 104 0.052716 -0.221293 1 U dyy Vector 26 Occ=0.000000D+00 E=-2.105833D+00 - MO Center= -2.3D-11, 1.0D-11, 6.9D-12, r^2= 5.0D-01 + MO Center= 4.3D-13, 5.1D-13, -3.0D-14, r^2= 3.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 28 -0.177116 -0.425443 1 U dxy 103 -0.363046 0.205137 1 U dxz - 31 -0.392461 0.102061 1 U dyz 22 -0.134941 -0.324137 1 U dxy - 97 -0.276598 0.156290 1 U dxz 25 -0.299009 0.077759 1 U dyz - 27 0.262830 -0.127418 1 U dxx 29 -0.083521 -0.236589 1 U dxz - 21 0.200245 -0.097077 1 U dxx 106 0.061861 0.209683 1 U dzz + 28 -0.369632 0.333814 1 U dxy 103 0.083602 0.380556 1 U dxz + 22 -0.281616 0.254327 1 U dxy 31 0.039440 -0.338937 1 U dyz + 97 0.063695 0.289938 1 U dxz 27 -0.139139 -0.250063 1 U dxx + 25 0.030049 -0.258230 1 U dyz 105 -0.010924 -0.250213 1 U dyz + 30 0.194676 0.119569 1 U dyy 29 0.220795 0.034698 1 U dxz Vector 27 Occ=0.000000D+00 E=-1.988793D+00 - MO Center= -7.4D-12, 3.5D-12, 3.5D-12, r^2= 2.4D-01 + MO Center= 4.8D-13, 5.6D-13, 3.4D-13, r^2= 2.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 -0.241533 0.555257 1 U dyz 103 -0.285743 -0.230779 1 U dxz - 28 -0.255733 0.253929 1 U dxy 99 -0.138371 0.318099 1 U dyz - 102 0.335067 0.045384 1 U dxy 29 0.246719 -0.220469 1 U dxz - 101 -0.146051 0.277768 1 U dxx 97 -0.163698 -0.132210 1 U dxz - 22 -0.146506 0.145472 1 U dxy 96 0.191955 0.026000 1 U dxy + 103 -0.124760 -0.482439 1 U dxz 102 -0.024714 -0.455545 1 U dxy + 105 -0.335450 -0.186751 1 U dyz 28 -0.338366 0.145450 1 U dxy + 31 -0.132054 0.324091 1 U dyz 97 -0.071473 -0.276382 1 U dxz + 96 -0.014158 -0.260975 1 U dxy 29 0.036597 0.255218 1 U dxz + 101 0.209474 -0.139966 1 U dxx 99 -0.192174 -0.106987 1 U dyz Vector 28 Occ=0.000000D+00 E=-1.988793D+00 - MO Center= -1.6D-11, 3.7D-12, 3.8D-12, r^2= 4.9D-01 + MO Center= 9.5D-13, 9.0D-13, 1.1D-12, r^2= 5.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 -0.359791 -0.487359 1 U dyz 29 -0.226961 0.288997 1 U dxz - 102 0.306235 0.190250 1 U dxy 25 -0.206119 -0.279201 1 U dyz - 28 0.316215 -0.119063 1 U dxy 103 -0.289687 -0.159524 1 U dxz - 27 -0.204375 -0.237870 1 U dxx 23 -0.130023 0.165562 1 U dxz - 96 0.175437 0.108992 1 U dxy 22 0.181155 -0.068209 1 U dxy + 29 -0.478781 0.330414 1 U dxz 31 -0.413590 -0.124730 1 U dyz + 102 0.139642 0.368274 1 U dxy 28 -0.212367 0.296068 1 U dxy + 105 -0.081574 0.354477 1 U dyz 23 -0.274286 0.189289 1 U dxz + 25 -0.236939 -0.071456 1 U dyz 103 -0.221717 0.101760 1 U dxz + 96 0.079999 0.210979 1 U dxy 22 -0.121662 0.169613 1 U dxy Vector 29 Occ=0.000000D+00 E=-1.988793D+00 - MO Center= -5.7D-12, 6.4D-12, 2.5D-12, r^2= 4.1D-01 + MO Center= 4.8D-13, -8.3D-16, 3.6D-13, r^2= 3.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 103 0.310453 -0.307392 1 U dxz 32 -0.260766 0.294922 1 U dzz - 28 -0.177323 -0.331812 1 U dxy 30 0.271446 -0.229887 1 U dyy - 105 0.282451 0.211079 1 U dyz 97 0.177854 -0.176101 1 U dxz - 26 -0.149389 0.168956 1 U dzz 102 -0.203065 0.094434 1 U dxy - 31 -0.195449 -0.095611 1 U dyz 22 -0.101586 -0.190090 1 U dxy + 29 -0.408128 -0.247714 1 U dxz 105 0.367378 0.070713 1 U dyz + 101 0.359881 0.085295 1 U dxx 28 0.343163 0.136749 1 U dxy + 103 -0.230439 0.276227 1 U dxz 102 -0.077124 -0.311634 1 U dxy + 23 -0.233811 -0.141912 1 U dxz 106 -0.269819 -0.040952 1 U dzz + 99 0.210465 0.040511 1 U dyz 95 0.206171 0.048864 1 U dxx Vector 30 Occ=0.000000D+00 E=-1.988793D+00 - MO Center= -9.0D-12, 4.6D-13, -1.4D-12, r^2= 3.5D-01 + MO Center= 1.6D-13, 3.1D-13, 6.6D-13, r^2= 3.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 0.434522 -0.047409 1 U dxz 106 0.393305 -0.016529 1 U dzz - 102 -0.146006 -0.346973 1 U dxy 104 -0.349531 0.065828 1 U dyy - 31 0.014351 -0.352089 1 U dyz 23 0.248931 -0.027160 1 U dxz - 100 0.225319 -0.009469 1 U dzz 28 -0.201206 0.098204 1 U dxy - 105 0.049061 -0.211866 1 U dyz 96 -0.083645 -0.198776 1 U dxy + 31 -0.091895 -0.419971 1 U dyz 103 -0.410636 -0.120663 1 U dxz + 105 0.328483 -0.222107 1 U dyz 32 0.316371 0.224573 1 U dzz + 25 -0.052645 -0.240595 1 U dyz 97 -0.235247 -0.069126 1 U dxz + 30 -0.214105 -0.108569 1 U dyy 28 0.111346 0.206102 1 U dxy + 99 0.188183 -0.127242 1 U dyz 102 0.115936 0.189716 1 U dxy Vector 31 Occ=0.000000D+00 E=-1.988793D+00 - MO Center= -1.2D-11, 2.7D-12, 2.9D-12, r^2= 3.0D-01 + MO Center= 1.8D-14, 3.8D-13, 3.8D-13, r^2= 2.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 -0.372432 -0.263220 1 U dyz 28 -0.365463 -0.221466 1 U dxy - 103 0.226482 -0.347500 1 U dxz 29 -0.342693 -0.156674 1 U dxz - 101 0.321937 0.179588 1 U dxx 102 0.202502 -0.301181 1 U dxy - 99 -0.213361 -0.150795 1 U dyz 22 -0.209368 -0.126875 1 U dxy - 97 0.129748 -0.199078 1 U dxz 23 -0.196323 -0.089756 1 U dxz + 102 -0.032538 -0.451742 1 U dxy 31 -0.264009 -0.320682 1 U dyz + 104 -0.386212 0.148274 1 U dyy 105 0.065820 0.367414 1 U dyz + 96 -0.018640 -0.258796 1 U dxy 106 0.250613 -0.048542 1 U dzz + 29 0.180543 0.166925 1 U dxz 25 -0.151247 -0.183714 1 U dyz + 98 -0.221255 0.084944 1 U dyy 99 0.037708 0.210486 1 U dyz Vector 32 Occ=0.000000D+00 E=-1.988793D+00 - MO Center= -2.7D-11, 9.7D-12, 9.4D-12, r^2= 7.0D-01 + MO Center= 1.0D-12, 7.9D-13, 1.3D-13, r^2= 6.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 0.429488 -0.152725 1 U dyz 102 -0.411342 0.114484 1 U dxy - 29 -0.124109 -0.395463 1 U dxz 103 -0.372495 0.058286 1 U dxz - 27 -0.358676 0.086016 1 U dxx 28 -0.113746 -0.344857 1 U dxy - 25 0.246047 -0.087494 1 U dyz 96 -0.235652 0.065586 1 U dxy - 23 -0.071100 -0.226555 1 U dxz 97 -0.213397 0.033391 1 U dxz + 28 -0.287241 0.450800 1 U dxy 27 0.334727 0.281774 1 U dxx + 30 -0.315216 -0.164163 1 U dyy 103 0.218654 0.276306 1 U dxz + 22 -0.164556 0.258257 1 U dxy 21 0.191760 0.161424 1 U dxx + 24 -0.180583 -0.094047 1 U dyy 97 0.125264 0.158292 1 U dxz + 31 0.153502 -0.124081 1 U dyz 105 0.041085 -0.179633 1 U dyz Vector 33 Occ=0.000000D+00 E=-1.827829D+00 - MO Center= -1.2D-09, -6.0D-10, 3.0D-10, r^2= 2.1D+00 + MO Center= 9.1D-11, -4.8D-11, 2.3D-11, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 2 -0.966490 -0.284777 1 U s 1 -0.801381 -0.236127 1 U s - 3 -0.574427 -0.169255 1 U s 30 0.501218 0.147684 1 U dyy - 32 0.501218 0.147684 1 U dzz 27 0.501218 0.147684 1 U dxx - 4 -0.300195 -0.088453 1 U s 33 0.185571 0.054679 1 U dxx - 36 0.185571 0.054679 1 U dyy 38 0.185571 0.054679 1 U dzz + 2 -0.712444 0.712423 1 U s 1 -0.590734 0.590716 1 U s + 3 -0.423434 0.423421 1 U s 32 0.369470 -0.369459 1 U dzz + 27 0.369470 -0.369459 1 U dxx 30 0.369470 -0.369459 1 U dyy + 4 -0.221289 0.221282 1 U s 36 0.136794 -0.136790 1 U dyy + 33 0.136794 -0.136790 1 U dxx 38 0.136794 -0.136790 1 U dzz Vector 34 Occ=0.000000D+00 E=-1.827829D+00 - MO Center= -2.0D-12, -5.8D-15, -6.6D-12, r^2= 8.9D-06 + MO Center= 9.3D-13, -4.1D-15, -9.2D-13, r^2= 9.7D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 76 -1.007571 0.001549 1 U s 75 -0.835444 0.001284 1 U s - 77 -0.598843 0.000921 1 U s 104 0.522522 -0.000803 1 U dyy - 106 0.522522 -0.000803 1 U dzz 101 0.522522 -0.000803 1 U dxx - 78 -0.312955 0.000481 1 U s 107 0.193459 -0.000297 1 U dxx - 112 0.193459 -0.000297 1 U dzz 110 0.193459 -0.000297 1 U dyy + 76 -1.007533 -0.000003 1 U s 75 -0.835411 -0.000003 1 U s + 77 -0.598817 -0.000002 1 U s 101 0.522501 0.000002 1 U dxx + 106 0.522501 0.000002 1 U dzz 104 0.522501 0.000002 1 U dyy + 78 -0.312945 -0.000001 1 U s 110 0.193453 0.000001 1 U dyy + 112 0.193453 0.000001 1 U dzz 107 0.193453 0.000001 1 U dxx Vector 35 Occ=0.000000D+00 E=-1.609205D+00 - MO Center= 2.8D-11, -2.1D-12, -5.3D-10, r^2= 4.8D-01 + MO Center= -1.3D-10, -6.5D-13, 3.5D-13, r^2= 8.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 0.887490 -0.988970 1 U py 17 -0.988970 -0.887490 1 U pz - 89 -0.988970 -0.887490 1 U px 84 -0.454017 0.505932 1 U py - 11 0.505932 0.454017 1 U pz 83 0.505932 0.454017 1 U px - 87 0.361027 -0.402308 1 U py 14 -0.402308 -0.361027 1 U pz - 86 -0.402308 -0.361027 1 U px 147 -0.316712 0.352926 1 U fyzz + 91 -1.328662 0.000000 1 U pz 15 1.328662 0.000000 1 U px + 16 0.000000 -1.328662 1 U py 85 0.679709 0.000000 1 U pz + 9 -0.679709 0.000000 1 U px 10 0.000000 0.679709 1 U py + 88 -0.540493 0.000000 1 U pz 12 0.540493 0.000000 1 U px + 13 0.000000 -0.540493 1 U py 148 0.474149 0.000000 1 U fzzz Vector 36 Occ=0.000000D+00 E=-1.609205D+00 - MO Center= 3.1D-09, -1.2D-11, -1.8D-12, r^2= 8.6D-01 + MO Center= -1.2D-12, -1.8D-13, -3.5D-11, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 1.328797 1 U py 91 1.328797 0.000000 1 U pz - 15 -1.328797 0.000000 1 U px 10 0.000000 -0.679778 1 U py - 85 -0.679778 0.000000 1 U pz 9 0.679778 0.000000 1 U px - 13 0.000000 0.540548 1 U py 88 0.540548 0.000000 1 U pz - 12 -0.540548 0.000000 1 U px 73 0.000000 -0.474197 1 U fyzz + 17 -0.680456 1.141194 1 U pz 90 -1.141194 -0.680456 1 U py + 89 -0.680456 1.141194 1 U px 11 0.348104 -0.583805 1 U pz + 83 0.348104 -0.583805 1 U px 84 0.583805 0.348104 1 U py + 14 -0.276806 0.464231 1 U pz 86 -0.276806 0.464231 1 U px + 87 -0.464231 -0.276806 1 U py 67 0.242829 -0.407249 1 U fxxz Vector 37 Occ=0.000000D+00 E=-1.415306D+00 - MO Center= -1.1D-09, 2.0D-10, 3.6D-11, r^2= 8.8D-01 + MO Center= -4.2D-16, 1.6D-12, 4.4D-13, r^2= 2.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 -0.009016 0.549870 1 U pz 15 0.518144 0.088316 1 U px - 16 -0.088316 0.501410 1 U py 11 0.007364 -0.449115 1 U pz - 9 -0.423202 -0.072134 1 U px 10 0.072134 -0.409534 1 U py - 89 0.091159 -0.356861 1 U px 83 -0.074456 0.291471 1 U px - 90 0.193009 -0.082143 1 U py 84 -0.157643 0.067092 1 U py + 91 -0.551138 0.000000 1 U pz 89 0.383429 0.333392 1 U px + 16 0.225622 0.394855 1 U py 85 0.450148 0.000000 1 U pz + 83 -0.313170 -0.272302 1 U px 90 0.187834 -0.339750 1 U py + 10 -0.184279 -0.322502 1 U py 84 -0.153416 0.277494 1 U py + 15 -0.156283 -0.225622 1 U px 9 0.127646 0.184279 1 U px Vector 38 Occ=0.000000D+00 E=-1.415306D+00 - MO Center= -4.7D-10, -9.5D-11, 1.4D-11, r^2= 4.3D-01 + MO Center= 2.2D-12, 2.5D-12, 2.5D-12, r^2= 9.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 0.548813 0.000000 1 U pz 89 0.079928 0.520371 1 U px - 90 0.503626 -0.080216 1 U py 85 -0.448251 0.000000 1 U pz - 83 -0.065282 -0.425021 1 U px 84 -0.411344 0.065517 1 U py - 15 0.357915 -0.085419 1 U px 9 -0.292333 0.069767 1 U px - 16 0.085419 -0.190897 1 U py 10 -0.069767 0.155918 1 U py + 17 0.141014 0.519446 1 U pz 15 -0.426327 -0.287506 1 U px + 90 0.432580 0.128607 1 U py 11 -0.115174 -0.424263 1 U pz + 9 0.348207 0.234824 1 U px 16 0.287506 -0.269323 1 U py + 84 -0.353314 -0.105041 1 U py 10 -0.234824 0.219972 1 U py + 89 -0.269621 -0.086866 1 U px 83 0.220216 0.070948 1 U px Vector 39 Occ=0.000000D+00 E=-1.415306D+00 - MO Center= -9.2D-10, -1.0D-10, 3.6D-10, r^2= 8.1D-01 + MO Center= 1.1D-11, 1.2D-11, -5.9D-12, r^2= 3.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 0.178494 0.585884 1 U pz 11 -0.145788 -0.478529 1 U pz - 15 -0.467300 0.058771 1 U px 16 -0.058771 -0.440102 1 U py - 90 0.419430 -0.047547 1 U py 9 0.381674 -0.048002 1 U px - 10 0.048002 0.359460 1 U py 84 -0.342576 0.038835 1 U py - 89 -0.130947 -0.166454 1 U px 57 0.054041 0.177383 1 U fxxz + 91 -0.572388 0.000000 1 U pz 89 -0.328075 -0.371029 1 U px + 85 0.467504 0.000000 1 U pz 16 -0.234584 0.359419 1 U py + 83 0.267959 0.303042 1 U px 90 -0.321855 0.180284 1 U py + 10 0.191599 -0.293559 1 U py 15 -0.212968 0.234584 1 U px + 84 0.262879 -0.147249 1 U py 9 0.173944 -0.191599 1 U px Vector 40 Occ=0.000000D+00 E=-1.415306D+00 - MO Center= -1.7D-10, 6.6D-11, -5.7D-12, r^2= 1.4D-01 + MO Center= 8.7D-11, 5.0D-11, 1.1D-10, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 0.613482 0.000000 1 U pz 85 -0.501070 0.000000 1 U pz - 89 -0.079794 -0.463163 1 U px 90 -0.437207 0.071893 1 U py - 16 -0.076611 -0.415467 1 U py 83 0.065173 0.378295 1 U px - 84 0.357096 -0.058719 1 U py 10 0.062573 0.339339 1 U py - 15 0.198015 0.076611 1 U px 131 0.185739 0.000000 1 U fxxz + 17 0.550440 0.196302 1 U pz 15 0.428325 -0.234502 1 U px + 11 -0.449578 -0.160332 1 U pz 90 -0.085145 -0.425281 1 U py + 9 -0.349839 0.191532 1 U px 16 0.234502 0.278153 1 U py + 84 0.069543 0.347353 1 U py 89 -0.125159 -0.281447 1 U px + 10 -0.191532 -0.227184 1 U py 83 0.102225 0.229875 1 U px Vector 41 Occ=0.000000D+00 E=-1.130444D+00 - MO Center= -7.7D-11, -1.6D-11, 4.5D-11, r^2= 2.0D-01 + MO Center= 3.4D-11, 3.3D-11, 2.1D-11, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 0.760838 1.274242 1 U fxyz 136 -0.788921 0.378483 1 U fyyz - 63 0.303561 0.772415 1 U fyzz 130 -0.725371 0.227221 1 U fxxy - 57 0.282904 0.564773 1 U fxxz 123 -0.311262 -0.521297 1 U fxyz - 132 -0.102854 -0.569621 1 U fxyy 131 0.356067 -0.378483 1 U fxxz - 143 0.251696 0.421537 1 U fxyz 134 -0.279740 -0.397987 1 U fxzz + 56 0.239891 1.033967 1 U fxxy 58 0.998161 -0.239891 1 U fxyy + 59 0.861306 0.487353 1 U fxyz 57 -0.258237 0.577189 1 U fxxz + 131 0.530584 -0.179875 1 U fxxz 62 0.353310 -0.415889 1 U fyyz + 134 0.156398 -0.478410 1 U fxzz 136 -0.423165 0.179875 1 U fyyz + 133 0.014918 -0.435550 1 U fxyz 46 -0.098140 -0.423000 1 U fxxy Vector 42 Occ=0.000000D+00 E=-1.130444D+00 - MO Center= -7.0D-10, 1.5D-10, 1.2D-10, r^2= 1.2D+00 + MO Center= 8.2D-12, 9.9D-12, 9.9D-12, r^2= 5.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 -1.459440 0.192640 1 U fxyz 62 0.198614 0.868458 1 U fyyz - 137 0.808321 -0.248547 1 U fyzz 56 0.274301 0.706213 1 U fxxy - 131 0.611972 -0.130777 1 U fxxz 49 0.597062 -0.078810 1 U fxyz - 58 0.509310 -0.274301 1 U fxyy 57 0.081188 -0.506208 1 U fxxz - 69 -0.482803 0.063728 1 U fxyz 60 0.479329 -0.029508 1 U fxzz + 133 -0.664171 0.705922 1 U fxyz 132 -0.950820 0.044530 1 U fxyy + 130 0.104839 0.937847 1 U fxxy 136 -0.562033 -0.387076 1 U fyyz + 62 -0.604115 -0.052764 1 U fyyz 131 0.456708 0.387076 1 U fxxz + 57 0.565196 -0.128160 1 U fxxz 63 -0.287665 0.415149 1 U fyzz + 60 0.274716 0.287665 1 U fxzz 123 0.271715 -0.288795 1 U fxyz Vector 43 Occ=0.000000D+00 E=-1.130444D+00 - MO Center= -1.6D-10, 7.5D-12, 1.5D-10, r^2= 9.2D-01 + MO Center= 2.6D-11, 2.1D-11, 2.2D-11, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 132 -0.926755 -0.374526 1 U fxyy 134 0.980222 0.107993 1 U fxzz - 59 -0.189346 0.748428 1 U fxyz 62 -0.727230 -0.230709 1 U fyyz - 137 -0.141864 0.745052 1 U fyzz 130 -0.312062 0.495436 1 U fxxy - 57 -0.566726 0.043316 1 U fxxz 135 0.151309 -0.413496 1 U fyyy - 64 0.431319 0.062464 1 U fzzz 122 0.379139 0.153220 1 U fxyy + 134 -0.951499 -0.338504 1 U fxzz 59 0.934350 -0.267189 1 U fxyz + 57 0.793033 0.198910 1 U fxxz 137 -0.132591 -0.708066 1 U fyzz + 132 0.182223 0.602850 1 U fxyy 130 0.551371 0.232669 1 U fxxy + 62 0.451641 -0.044475 1 U fyyz 136 0.410302 -0.173923 1 U fyyz + 63 -0.040864 -0.422492 1 U fyzz 64 -0.414891 -0.051478 1 U fzzz Vector 44 Occ=0.000000D+00 E=-1.130444D+00 - MO Center= -4.6D-10, 1.0D-10, 9.8D-11, r^2= 1.2D+00 + MO Center= 2.4D-11, 1.4D-11, 2.3D-11, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 58 -0.967096 0.239407 1 U fxyy 60 0.983849 0.037869 1 U fxzz - 136 0.764894 -0.130295 1 U fyyz 63 -0.037869 -0.770478 1 U fyzz - 133 0.071244 0.747470 1 U fxyz 56 -0.239407 -0.528515 1 U fxxy - 131 0.550851 0.130295 1 U fxxz 61 0.092425 0.432998 1 U fyyy - 138 -0.438582 0.000000 1 U fzzz 48 0.395643 -0.097942 1 U fxyy + 133 1.031647 0.044636 1 U fxyz 60 0.805090 -0.312440 1 U fxzz + 63 0.312440 -0.749776 1 U fyzz 62 -0.656863 -0.225026 1 U fyyz + 131 0.629899 -0.265277 1 U fxxz 137 -0.132498 0.647981 1 U fyzz + 59 0.079823 -0.593188 1 U fxyz 136 0.536250 0.265277 1 U fyyz + 56 -0.453931 0.224204 1 U fxxy 58 -0.164512 0.453931 1 U fxyy Vector 45 Occ=0.000000D+00 E=-1.130444D+00 - MO Center= -2.3D-10, 8.6D-11, 4.7D-11, r^2= 4.4D-01 + MO Center= 4.1D-13, 1.4D-12, 5.4D-13, r^2= 3.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 0.920421 -1.004600 1 U fxyz 130 -0.588968 -0.602277 1 U fxxy - 57 -0.589065 0.542436 1 U fxxz 136 0.576849 0.303091 1 U fyyz - 132 0.494470 -0.393930 1 U fxyy 63 0.305321 -0.542649 1 U fyzz - 134 0.399037 -0.454623 1 U fxzz 123 -0.376548 0.410986 1 U fxyz - 131 -0.339015 -0.303091 1 U fxxz 143 0.304488 -0.332336 1 U fxyz + 59 -0.185760 1.446193 1 U fxyz 134 0.382423 0.624216 1 U fxzz + 130 0.206334 0.634486 1 U fxxy 136 0.648425 0.145252 1 U fyyz + 63 0.028301 -0.659065 1 U fyzz 137 -0.421804 -0.503238 1 U fyzz + 57 -0.338673 -0.552393 1 U fxxz 132 -0.604282 -0.055171 1 U fxyy + 49 0.075995 -0.591643 1 U fxyz 133 -0.148999 -0.550019 1 U fxyz Vector 46 Occ=0.000000D+00 E=-1.130444D+00 - MO Center= -6.7D-10, 2.3D-10, 1.2D-10, r^2= 1.3D+00 + MO Center= 3.1D-12, -4.4D-12, 8.5D-12, r^2= 9.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 -1.325528 0.321459 1 U fxyz 56 -0.244375 -0.806711 1 U fxxy - 131 -0.760378 0.253804 1 U fxxz 62 -0.011999 0.645828 1 U fyyz - 58 -0.583111 0.244375 1 U fxyy 137 0.616958 -0.006013 1 U fyzz - 60 -0.592206 0.129259 1 U fxzz 49 0.542278 -0.131510 1 U fxyz - 57 -0.102600 -0.445426 1 U fxxz 69 -0.438503 0.106343 1 U fxyz + 133 -1.337515 0.564705 1 U fxyz 60 0.837421 0.431924 1 U fxzz + 131 0.724779 0.411053 1 U fxxz 123 0.547182 -0.231023 1 U fxyz + 63 -0.431924 -0.404203 1 U fyzz 58 -0.244129 -0.494538 1 U fxyy + 62 0.213078 0.499638 1 U fyyz 137 0.527826 -0.081606 1 U fyzz + 59 -0.515622 -0.132900 1 U fxyz 56 0.494538 0.066277 1 U fxxy Vector 47 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -2.6D-10, 1.5D-10, 1.4D-10, r^2= 6.5D-01 + MO Center= 3.7D-11, 3.8D-11, 2.7D-11, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 -1.289650 1.082404 1 U fxyz 123 0.566214 -0.475224 1 U fxyz - 132 0.458284 -0.523595 1 U fxyy 60 -0.480454 -0.484762 1 U fxzz - 143 -0.488211 0.409756 1 U fxyz 57 0.410058 -0.483248 1 U fxxz - 130 0.495751 0.193648 1 U fxxy 59 0.055687 0.529272 1 U fxyz - 63 0.484762 -0.190391 1 U fyzz 134 0.145422 -0.455405 1 U fxzz + 59 -0.881416 0.818176 1 U fxyz 58 -0.997511 -0.037935 1 U fxyy + 56 0.107034 0.927019 1 U fxxy 57 0.310542 0.507884 1 U fxxz + 62 -0.501646 -0.309758 1 U fyyz 49 0.386982 -0.359216 1 U fxyz + 69 -0.333669 0.309729 1 U fxyz 55 0.436511 -0.046573 1 U fxxx + 48 0.437952 0.016655 1 U fxyy 46 -0.046993 -0.407003 1 U fxxy Vector 48 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -5.4D-10, -4.5D-12, 9.4D-12, r^2= 1.1D+00 + MO Center= 1.2D-11, 8.3D-12, 9.0D-12, r^2= 4.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 1.165263 -1.220072 1 U fxyz 49 -0.511603 0.535667 1 U fxyz - 58 -0.549728 0.423363 1 U fxyy 134 0.454122 0.512107 1 U fxzz - 69 0.441123 -0.461872 1 U fxyz 131 0.504999 -0.380511 1 U fxxz - 133 -0.529307 -0.088478 1 U fxyz 56 0.158710 0.505489 1 U fxxy - 137 0.219948 -0.478479 1 U fyzz 60 -0.460759 0.115857 1 U fxzz + 133 1.380025 0.028709 1 U fxyz 132 0.439051 -0.657633 1 U fxyy + 130 0.401884 0.518594 1 U fxxy 136 0.176917 -0.591093 1 U fyyz + 123 -0.605893 -0.012604 1 U fxyz 131 0.089568 0.591093 1 U fxxz + 134 0.535794 0.137143 1 U fxzz 137 0.540242 0.036494 1 U fyzz + 59 0.511499 -0.159087 1 U fxyz 143 0.522423 0.010868 1 U fxyz Vector 49 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -1.3D-10, -3.0D-11, -3.1D-11, r^2= 4.2D-01 + MO Center= 5.5D-12, 2.6D-12, 4.1D-12, r^2= 2.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 62 -0.163854 1.152614 1 U fyyz 137 -1.153259 -0.064902 1 U fyzz - 56 -0.257937 0.562509 1 U fxxy 131 -0.563208 0.064638 1 U fxxz - 52 0.071939 -0.506050 1 U fyyz 127 0.506333 0.028495 1 U fyzz - 58 -0.472630 -0.164748 1 U fxyy 60 0.473329 -0.157827 1 U fxzz - 72 -0.062029 0.436335 1 U fyyz 147 -0.436579 -0.024569 1 U fyzz + 134 -0.551322 -0.915003 1 U fxzz 57 -0.423170 -0.710137 1 U fxxz + 132 0.759379 -0.073582 1 U fxyy 137 -0.677767 0.189781 1 U fyzz + 130 0.278448 0.631228 1 U fxxy 63 -0.026750 0.555164 1 U fyzz + 59 -0.409732 0.256302 1 U fxyz 62 0.061629 0.472901 1 U fyyz + 124 0.242055 0.401728 1 U fxzz 136 0.452250 0.065613 1 U fyyz Vector 50 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -1.1D-11, 6.5D-12, 9.8D-12, r^2= 3.9D-02 + MO Center= 1.5D-11, 2.4D-11, 1.4D-11, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 136 1.133231 -0.252906 1 U fyyz 63 0.161246 1.143831 1 U fyzz - 130 0.540082 -0.300244 1 U fxxy 57 -0.017209 0.569370 1 U fxxz - 126 -0.497540 0.111037 1 U fyyz 53 -0.070794 -0.502194 1 U fyzz - 134 -0.115430 0.492682 1 U fxzz 132 -0.202023 -0.463394 1 U fxyy - 146 0.428997 -0.095740 1 U fyyz 73 0.061042 0.433010 1 U fyzz + 63 -0.859442 0.376715 1 U fyzz 59 -0.396057 0.771747 1 U fxyz + 60 0.066910 0.859442 1 U fxzz 58 0.644566 -0.318990 1 U fxyy + 56 0.000835 -0.685370 1 U fxxy 133 0.639650 -0.081607 1 U fxyz + 136 0.335912 0.539617 1 U fyyz 131 -0.026107 -0.539617 1 U fxxz + 130 0.251137 -0.395264 1 U fxxy 53 0.377334 -0.165395 1 U fyzz Vector 51 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -4.1D-10, 1.6D-10, 1.0D-10, r^2= 1.1D+00 + MO Center= 1.5D-11, 2.9D-11, 2.3D-11, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 60 -0.935770 -0.037172 1 U fxzz 58 0.896249 -0.165321 1 U fxyy - 131 0.781783 0.067835 1 U fxxz 56 -0.134657 -0.742262 1 U fxxy - 62 0.082573 0.560143 1 U fyyz 137 -0.550865 0.094350 1 U fyzz - 50 0.410845 0.016320 1 U fxzz 48 -0.393494 0.072583 1 U fxyy - 132 0.343447 0.151008 1 U fxyy 130 -0.160286 0.331670 1 U fxxy + 62 0.917691 0.082016 1 U fyyz 137 0.218548 0.867912 1 U fyzz + 133 -0.686465 -0.275407 1 U fxyz 131 0.348586 -0.502224 1 U fxxz + 59 0.601127 -0.099559 1 U fxyz 57 0.406138 -0.428423 1 U fxxz + 56 -0.437392 0.261821 1 U fxxy 136 -0.061138 0.502224 1 U fyyz + 134 0.455918 -0.127860 1 U fxzz 64 -0.441277 0.115469 1 U fzzz Vector 52 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -1.5D-10, 4.7D-11, 1.6D-11, r^2= 2.9D-01 + MO Center= 1.9D-11, 2.4D-12, 1.3D-11, r^2= 7.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 134 0.163017 0.916268 1 U fxzz 132 0.046657 -0.907004 1 U fxyy - 57 0.173165 0.763020 1 U fxxz 130 0.753756 0.036508 1 U fxxy - 136 -0.572655 -0.008842 1 U fyyz 63 0.017278 -0.564551 1 U fyzz - 124 -0.071572 -0.402283 1 U fxzz 122 -0.020484 0.398216 1 U fxyy - 58 0.197539 0.318854 1 U fxyy 56 0.310417 -0.205643 1 U fxxy + 59 -0.507272 0.677831 1 U fxyz 133 -0.763772 -0.110815 1 U fxyz + 131 -0.681308 -0.300919 1 U fxxz 60 0.736716 -0.080967 1 U fxzz + 136 -0.626115 0.300919 1 U fyyz 132 0.596340 -0.306290 1 U fxyy + 130 0.559926 0.257424 1 U fxxy 63 0.080967 -0.570708 1 U fyzz + 57 0.442278 0.073366 1 U fxxz 138 0.435808 0.000000 1 U fzzz Vector 53 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -1.1D-10, 7.4D-11, -8.3D-12, r^2= 2.7D-01 + MO Center= -2.5D-13, -1.1D-12, 2.3D-12, r^2= 7.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 0.971359 -1.246775 1 U fxyz 123 -0.426470 0.547391 1 U fxyz - 56 0.455990 -0.477893 1 U fxxy 57 0.145625 -0.638049 1 U fxxz - 131 0.494894 0.396214 1 U fxxz 130 0.482380 0.396127 1 U fxxy - 132 0.284159 -0.554465 1 U fxyy 134 0.257593 -0.565964 1 U fxzz - 143 0.367719 -0.471981 1 U fxyz 136 -0.223803 -0.396214 1 U fyyz + 59 1.027161 0.726178 1 U fxyz 133 0.768867 -0.279061 1 U fxyz + 136 -0.738864 -0.056541 1 U fyyz 130 -0.726116 0.061494 1 U fxxy + 134 -0.713389 -0.017887 1 U fxzz 63 -0.327892 -0.599334 1 U fyzz + 57 -0.350300 -0.531468 1 U fxxz 49 -0.450970 -0.318825 1 U fxyz + 58 -0.330184 -0.428396 1 U fxyy 137 0.490871 0.137520 1 U fyzz Vector 54 Occ=0.000000D+00 E=-1.116214D+00 - MO Center= -5.6D-10, 1.7D-10, 1.7D-10, r^2= 1.3D+00 + MO Center= -3.1D-12, -3.2D-13, 5.9D-12, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 0.835617 -1.340219 1 U fxyz 49 -0.366874 0.588417 1 U fxyz - 130 -0.292578 0.593282 1 U fxxy 131 -0.548198 0.358201 1 U fxxz - 57 -0.541862 -0.326643 1 U fxxz 58 0.427106 -0.457964 1 U fxyy - 56 -0.537436 -0.320749 1 U fxxy 60 0.441841 -0.437673 1 U fxzz - 69 0.316332 -0.507355 1 U fxyz 62 0.448301 0.077568 1 U fyyz + 133 -1.267421 0.002782 1 U fxyz 60 -0.722473 -0.451201 1 U fxzz + 131 0.721082 -0.182510 1 U fxxz 59 0.401606 0.583571 1 U fxyz + 62 -0.566261 -0.371680 1 U fyyz 56 -0.462513 -0.444651 1 U fxxy + 137 0.572483 -0.274475 1 U fyzz 123 0.556455 -0.001221 1 U fxyz + 132 0.536973 -0.094977 1 U fxyy 143 -0.479795 0.001053 1 U fxyz - Vector 55 Occ=0.000000D+00 E=-1.076535D+00 - MO Center= 4.5D-11, 9.3D-11, 9.8D-11, r^2= 1.4D+00 + Vector 55 Occ=0.000000D+00 E=-1.076534D+00 + MO Center= 6.8D-12, 4.5D-12, 6.3D-12, r^2= 3.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 -0.114456 0.852072 1 U dxz 111 -0.014342 0.800351 1 U dyz - 34 -0.040400 -0.791887 1 U dxy 37 0.598466 -0.103642 1 U dyz - 36 -0.530746 0.008686 1 U dyy 112 0.003605 -0.483513 1 U dzz - 107 -0.110852 0.368559 1 U dxx 108 -0.253606 -0.218099 1 U dxy - 29 0.043568 -0.324342 1 U dxz 105 0.005459 -0.304655 1 U dyz + 108 -0.438199 0.765601 1 U dxy 111 -0.768047 0.095347 1 U dyz + 35 0.385375 0.656895 1 U dxz 107 0.383658 0.365031 1 U dxx + 109 -0.037947 0.503907 1 U dxz 37 0.218697 0.380226 1 U dyz + 38 0.019133 0.423985 1 U dzz 110 -0.381942 -0.073167 1 U dyy + 36 -0.076214 -0.344062 1 U dyy 102 0.166801 -0.291427 1 U dxy - Vector 56 Occ=0.000000D+00 E=-1.076535D+00 - MO Center= -1.3D-10, -8.6D-11, 6.3D-11, r^2= 1.4D+00 + Vector 56 Occ=0.000000D+00 E=-1.076534D+00 + MO Center= 3.1D-11, 2.2D-11, 1.9D-11, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 -0.813869 -0.273961 1 U dxz 37 0.724824 0.341418 1 U dyz - 108 0.693033 0.386926 1 U dxy 111 0.357571 -0.490497 1 U dyz - 110 -0.242781 0.472619 1 U dyy 38 -0.434789 -0.210511 1 U dzz - 33 0.379080 0.063450 1 U dxx 34 -0.083610 -0.323372 1 U dxy - 103 0.309800 0.104284 1 U dxz 31 -0.275905 -0.129961 1 U dyz + 34 -0.587315 0.647597 1 U dxy 37 0.152547 0.763670 1 U dyz + 109 0.741629 0.149480 1 U dxz 33 -0.463076 -0.245598 1 U dxx + 35 -0.468280 0.199996 1 U dxz 111 0.437835 0.094032 1 U dyz + 112 0.410650 -0.117514 1 U dzz 36 0.184522 0.341716 1 U dyy + 110 -0.353020 0.035033 1 U dyy 28 0.223562 -0.246509 1 U dxy - Vector 57 Occ=0.000000D+00 E=-1.076535D+00 - MO Center= -4.2D-10, 1.7D-12, 1.6D-10, r^2= 1.5D+00 + Vector 57 Occ=0.000000D+00 E=-1.076534D+00 + MO Center= -2.3D-12, 1.3D-12, 2.3D-12, r^2= 6.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 0.917881 0.245914 1 U dxz 111 -0.752623 -0.042346 1 U dyz - 108 -0.034700 0.719372 1 U dxy 34 0.629215 0.078174 1 U dxy - 107 0.545751 0.093538 1 U dxx 36 0.040173 -0.460613 1 U dyy - 112 -0.372130 -0.152376 1 U dzz 29 -0.349392 -0.093607 1 U dxz - 23 -0.289635 -0.077597 1 U dxz 38 -0.002173 0.292011 1 U dzz + 111 -0.433062 -0.718349 1 U dyz 108 0.760396 0.312147 1 U dxy + 35 -0.093372 -0.721888 1 U dxz 109 -0.372484 0.397308 1 U dxz + 107 0.072925 -0.494095 1 U dxx 38 -0.363611 0.276790 1 U dzz + 37 0.038508 0.405519 1 U dyz 36 0.354738 -0.156272 1 U dyy + 110 -0.239222 0.266301 1 U dyy 34 0.035755 0.345865 1 U dxy - Vector 58 Occ=0.000000D+00 E=-1.076535D+00 - MO Center= -3.9D-10, 1.7D-10, 2.2D-10, r^2= 1.8D+00 + Vector 58 Occ=0.000000D+00 E=-1.076534D+00 + MO Center= -3.8D-12, -3.4D-13, -8.4D-12, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 -0.937441 0.160715 1 U dxz 37 -0.752373 -0.026876 1 U dyz - 34 0.031391 -0.719972 1 U dxy 108 -0.632971 0.020032 1 U dxy - 33 0.552471 -0.043108 1 U dxx 110 0.002281 -0.461781 1 U dyy - 38 -0.384970 0.117607 1 U dzz 103 0.356838 -0.061176 1 U dxz - 97 0.295807 -0.050713 1 U dxz 112 -0.024595 0.290592 1 U dzz + 37 -0.334166 0.764978 1 U dyz 34 0.722761 -0.408053 1 U dxy + 109 -0.009996 -0.732960 1 U dxz 35 -0.421011 -0.339484 1 U dxz + 33 0.139350 0.485241 1 U dxx 112 0.395330 0.224550 1 U dzz + 111 0.010199 0.398057 1 U dyz 110 -0.369649 -0.109616 1 U dyy + 36 -0.268703 -0.237521 1 U dyy 108 0.005318 0.343968 1 U dxy - Vector 59 Occ=0.000000D+00 E=-1.045144D+00 - MO Center= 6.5D-12, 2.3D-11, 3.8D-12, r^2= 2.4D-01 + Vector 59 Occ=0.000000D+00 E=-1.045143D+00 + MO Center= 5.6D-12, 6.2D-12, 2.6D-12, r^2= 5.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.401617 -0.998288 1 U dyz 109 0.715408 -0.124365 1 U dxz - 108 -0.550275 0.399016 1 U dxy 34 -0.048706 -0.554283 1 U dxy - 107 -0.185817 -0.522101 1 U dxx 105 0.191544 0.476114 1 U dyz - 35 -0.027382 0.493927 1 U dxz 103 -0.341200 0.059314 1 U dxz - 112 -0.005231 0.335856 1 U dzz 102 0.262443 -0.190303 1 U dxy + 109 0.806662 0.457941 1 U dxz 111 0.800281 -0.263285 1 U dyz + 34 0.452810 -0.663208 1 U dxy 108 0.530785 0.276524 1 U dxy + 37 0.088204 -0.461342 1 U dyz 107 -0.105823 0.429705 1 U dxx + 103 -0.384721 -0.218406 1 U dxz 105 -0.381679 0.125568 1 U dyz + 28 -0.215959 0.316304 1 U dxy 35 -0.064877 -0.328626 1 U dxz - Vector 60 Occ=0.000000D+00 E=-1.045144D+00 - MO Center= -2.1D-10, -5.8D-11, 1.3D-10, r^2= 2.4D+00 + Vector 60 Occ=0.000000D+00 E=-1.045143D+00 + MO Center= 2.7D-11, 1.3D-11, 2.2D-11, r^2= 1.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 0.905583 0.582921 1 U dyz 35 0.256561 -0.679452 1 U dxz - 34 -0.495504 0.465256 1 U dxy 108 -0.535180 -0.151835 1 U dxy - 33 0.477292 0.280498 1 U dxx 31 -0.431900 -0.278013 1 U dyz - 109 0.489329 0.065493 1 U dxz 29 -0.122362 0.324051 1 U dxz - 38 -0.330189 -0.057695 1 U dzz 28 0.236321 -0.221895 1 U dxy + 35 -0.872948 -0.346605 1 U dxz 37 -0.297443 -0.796693 1 U dyz + 108 -0.237454 0.767339 1 U dxy 34 -0.533426 -0.232528 1 U dxy + 111 -0.317935 0.366346 1 U dyz 29 0.416335 0.165307 1 U dxz + 33 -0.257467 0.340704 1 U dxx 31 0.141860 0.379967 1 U dyz + 102 0.113249 -0.365967 1 U dxy 112 -0.038127 -0.322024 1 U dzz - Vector 61 Occ=0.000000D+00 E=-1.045144D+00 - MO Center= -1.2D-10, -8.5D-11, 1.4D-11, r^2= 8.8D-01 + Vector 61 Occ=0.000000D+00 E=-1.045143D+00 + MO Center= -3.5D-12, -1.2D-12, -3.9D-13, r^2= 5.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 -0.729286 -0.268897 1 U dxz 108 -0.012764 0.754475 1 U dxy - 112 -0.670425 -0.278112 1 U dzz 110 0.683019 0.150046 1 U dyy - 37 -0.287328 0.611564 1 U dyz 29 0.347819 0.128245 1 U dxz - 102 0.006088 -0.359832 1 U dxy 106 0.319746 0.132640 1 U dzz - 104 -0.325753 -0.071561 1 U dyy 31 0.137035 -0.291673 1 U dyz + 108 -0.659304 0.136621 1 U dxy 111 0.597646 0.220096 1 U dyz + 107 -0.260268 -0.551357 1 U dxx 35 0.383914 0.443410 1 U dxz + 38 -0.188266 0.493979 1 U dzz 110 -0.073810 0.443345 1 U dyy + 36 0.230776 -0.377632 1 U dyy 109 0.156436 -0.390311 1 U dxz + 37 -0.227387 -0.284242 1 U dyz 112 0.334078 0.108012 1 U dzz - Vector 62 Occ=0.000000D+00 E=-1.045144D+00 - MO Center= 2.5D-10, -9.3D-11, 6.0D-11, r^2= 2.7D+00 + Vector 62 Occ=0.000000D+00 E=-1.045143D+00 + MO Center= 1.8D-11, 9.0D-12, 6.5D-12, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 -0.753995 -0.186909 1 U dxz 34 -0.412779 0.630904 1 U dxy - 38 0.710968 0.146904 1 U dzz 36 -0.649423 -0.259839 1 U dyy - 111 0.106899 -0.667942 1 U dyz 103 0.359603 0.089143 1 U dxz - 28 0.196867 -0.300898 1 U dxy 32 -0.339083 -0.070063 1 U dzz - 30 0.309730 0.123925 1 U dyy 105 -0.050984 0.318562 1 U dyz + 34 -0.219083 0.627022 1 U dxy 37 -0.159144 -0.623097 1 U dyz + 33 0.513701 0.335476 1 U dxx 109 0.400379 0.451869 1 U dxz + 112 0.513875 -0.118036 1 U dzz 36 -0.450772 0.008653 1 U dyy + 110 -0.405336 0.174396 1 U dyy 35 0.404652 -0.076927 1 U dxz + 111 -0.236388 -0.274521 1 U dyz 38 -0.062929 -0.344129 1 U dzz - Vector 63 Occ=0.000000D+00 E=-1.045144D+00 - MO Center= -6.3D-11, -2.0D-12, 3.7D-11, r^2= 3.9D-01 + Vector 63 Occ=0.000000D+00 E=-1.045143D+00 + MO Center= 9.8D-14, -1.7D-12, 6.0D-14, r^2= 2.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.352868 -0.750301 1 U dyz 109 0.647784 -0.360961 1 U dxz - 34 -0.376211 -0.621438 1 U dxy 108 0.586183 -0.321358 1 U dxy - 107 0.349392 0.558438 1 U dxx 35 -0.377425 -0.530693 1 U dxz - 105 0.168294 0.357842 1 U dyz 103 -0.308948 0.172153 1 U dxz - 28 0.179427 0.296383 1 U dxy 112 -0.143460 -0.299917 1 U dzz + 111 -0.428550 -0.819724 1 U dyz 34 0.256392 -0.757545 1 U dxy + 35 -0.070112 0.658351 1 U dxz 109 0.556967 0.357252 1 U dxz + 108 -0.130687 0.461427 1 U dxy 105 0.204388 0.390951 1 U dyz + 107 -0.195658 -0.394519 1 U dxx 38 0.131378 -0.392901 1 U dzz + 28 -0.122281 0.361296 1 U dxy 36 -0.031090 0.342471 1 U dyy - Vector 64 Occ=0.000000D+00 E=-1.045144D+00 - MO Center= -4.2D-10, 1.6D-10, 1.5D-10, r^2= 2.5D+00 + Vector 64 Occ=0.000000D+00 E=-1.045143D+00 + MO Center= -6.4D-12, -3.9D-12, -5.1D-12, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 0.806870 -0.188148 1 U dyz 35 -0.118437 -0.731425 1 U dxz - 108 -0.720149 0.090207 1 U dxy 34 -0.111444 -0.659245 1 U dxy - 33 -0.655210 0.072256 1 U dxx 109 -0.651175 0.033068 1 U dxz - 31 -0.384821 0.089734 1 U dyz 29 0.056486 0.348839 1 U dxz - 102 0.343461 -0.043023 1 U dxy 38 0.324874 -0.073453 1 U dzz + 37 -0.854514 -0.343291 1 U dyz 108 0.718155 -0.329912 1 U dxy + 109 -0.651857 0.127839 1 U dxz 35 0.412281 0.515861 1 U dxz + 34 0.446344 -0.189330 1 U dxy 33 -0.420593 -0.159252 1 U dxx + 31 0.407544 0.163726 1 U dyz 112 0.377786 -0.169326 1 U dzz + 102 -0.342510 0.157345 1 U dxy 110 -0.336602 0.068180 1 U dyy - Vector 65 Occ=0.000000D+00 E=-1.012502D+00 - MO Center= -1.0D-08, 4.4D-10, 2.9D-09, r^2= 6.0D+00 + Vector 65 Occ=0.000000D+00 E=-1.012501D+00 + MO Center= 6.1D-13, 2.9D-16, -6.1D-13, r^2= 1.7D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -2.719020 -0.800164 1 U s 32 0.727905 0.214211 1 U dzz - 30 0.727905 0.214211 1 U dyy 27 0.727905 0.214211 1 U dxx - 2 -0.632710 -0.186196 1 U s 1 -0.587819 -0.172986 1 U s - 33 0.307305 0.090435 1 U dxx 36 0.307305 0.090435 1 U dyy - 38 0.307305 0.090435 1 U dzz 3 0.280917 0.082669 1 U s + 78 2.834286 0.004942 1 U s 101 -0.758766 -0.001323 1 U dxx + 106 -0.758766 -0.001323 1 U dzz 104 -0.758766 -0.001323 1 U dyy + 76 0.659535 0.001150 1 U s 75 0.612741 0.001068 1 U s + 110 -0.320329 -0.000559 1 U dyy 112 -0.320329 -0.000559 1 U dzz + 107 -0.320329 -0.000559 1 U dxx 77 -0.292822 -0.000511 1 U s - Vector 66 Occ=0.000000D+00 E=-1.012502D+00 - MO Center= -4.3D-12, -3.4D-15, -1.4D-11, r^2= 1.7D-05 + Vector 66 Occ=0.000000D+00 E=-1.012501D+00 + MO Center= 4.0D-10, 2.7D-11, 2.2D-10, r^2= 3.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 2.834278 0.014277 1 U s 104 -0.758760 -0.003822 1 U dyy - 106 -0.758760 -0.003822 1 U dzz 101 -0.758760 -0.003822 1 U dxx - 76 0.659530 0.003322 1 U s 75 0.612736 0.003087 1 U s - 107 -0.320332 -0.001614 1 U dxx 112 -0.320332 -0.001614 1 U dzz - 110 -0.320332 -0.001614 1 U dyy 77 -0.292824 -0.001475 1 U s + 4 -2.005437 2.002854 1 U s 27 0.536875 -0.536184 1 U dxx + 32 0.536875 -0.536184 1 U dzz 30 0.536875 -0.536184 1 U dyy + 2 -0.466663 0.466062 1 U s 1 -0.433553 0.432994 1 U s + 36 0.226653 -0.226361 1 U dyy 38 0.226653 -0.226361 1 U dzz + 33 0.226653 -0.226361 1 U dxx 3 0.207190 -0.206923 1 U s - Vector 67 Occ=0.000000D+00 E=-9.161867D-01 - MO Center= 1.1D-08, -8.4D-11, -3.9D-09, r^2= 2.5D+00 + Vector 67 Occ=0.000000D+00 E=-9.161858D-01 + MO Center= 1.2D-12, -1.5D-11, -4.0D-10, r^2= 2.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 1.062367 1 U py 91 1.062367 0.000000 1 U pz - 15 -1.062367 0.000000 1 U px 73 0.000000 -0.757667 1 U fyzz - 71 0.000000 -0.757667 1 U fyyy 146 -0.757667 0.000000 1 U fyyz - 66 0.000000 -0.757667 1 U fxxy 148 -0.757667 0.000000 1 U fzzz - 141 -0.757667 0.000000 1 U fxxz 70 0.757667 0.000000 1 U fxzz + 89 1.092840 -0.293141 1 U px 90 0.293141 1.092840 1 U py + 17 1.092840 -0.293141 1 U pz 139 -0.779406 0.209066 1 U fxxx + 144 -0.779406 0.209066 1 U fxzz 142 -0.779406 0.209066 1 U fxyy + 145 -0.209066 -0.779406 1 U fyyy 147 -0.209066 -0.779406 1 U fyzz + 140 -0.209066 -0.779406 1 U fxxy 74 -0.779406 0.209066 1 U fzzz - Vector 68 Occ=0.000000D+00 E=-9.161867D-01 - MO Center= 7.2D-10, -1.7D-10, 5.4D-10, r^2= 2.5D+00 + Vector 68 Occ=0.000000D+00 E=-9.161858D-01 + MO Center= -4.7D-10, -1.6D-11, -3.4D-11, r^2= 2.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 0.059146 -1.060719 1 U py 17 -1.060719 -0.059146 1 U pz - 89 -1.060719 -0.059146 1 U px 147 -0.042182 0.756492 1 U fyzz - 145 -0.042182 0.756492 1 U fyyy 72 0.756492 0.042182 1 U fyyz - 140 -0.042182 0.756492 1 U fxxy 74 0.756492 0.042182 1 U fzzz - 67 0.756492 0.042182 1 U fxxz 144 0.756492 0.042182 1 U fxzz + 15 1.131473 0.000000 1 U px 16 0.000000 -1.131473 1 U py + 91 -1.131473 0.000000 1 U pz 65 -0.806958 0.000000 1 U fxxx + 70 -0.806958 0.000000 1 U fxzz 68 -0.806958 0.000000 1 U fxyy + 71 0.000000 0.806958 1 U fyyy 73 0.000000 0.806958 1 U fyzz + 66 0.000000 0.806958 1 U fxxy 148 0.806958 0.000000 1 U fzzz - Vector 69 Occ=0.000000D+00 E=-8.351746D-01 - MO Center= -2.0D-10, -6.7D-11, 9.0D-11, r^2= 6.8D-01 + Vector 69 Occ=0.000000D+00 E=-8.351734D-01 + MO Center= 2.3D-11, 5.8D-12, 2.5D-11, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.202376 1.364367 1 U py 17 -0.303987 -1.044792 1 U pz - 89 0.343750 0.972079 1 U px 73 -0.126729 -0.854370 1 U fyzz - 71 -0.126729 -0.854370 1 U fyyy 66 -0.126729 -0.854370 1 U fxxy - 91 -0.855026 0.000000 1 U pz 72 0.190358 0.654252 1 U fyyz - 74 0.190358 0.654252 1 U fzzz 67 0.190358 0.654252 1 U fxxz + 17 0.826400 0.925621 1 U pz 89 -0.175421 -1.142116 1 U px + 16 -0.236166 1.055252 1 U py 72 -0.517497 -0.579630 1 U fyyz + 67 -0.517497 -0.579630 1 U fxxz 74 -0.517497 -0.579630 1 U fzzz + 15 0.701326 0.236166 1 U px 142 0.109850 0.715200 1 U fxyy + 139 0.109850 0.715200 1 U fxxx 144 0.109850 0.715200 1 U fxzz - Vector 70 Occ=0.000000D+00 E=-8.351746D-01 - MO Center= -6.3D-10, 8.9D-11, 1.8D-10, r^2= 1.9D+00 + Vector 70 Occ=0.000000D+00 E=-8.351734D-01 + MO Center= 4.0D-11, 3.1D-11, 2.0D-11, r^2= 2.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 -1.365405 0.186517 1 U py 91 1.089302 0.000000 1 U pz - 15 1.030278 0.058757 1 U px 147 0.855020 -0.116797 1 U fyzz - 145 0.855020 -0.116797 1 U fyyy 140 0.855020 -0.116797 1 U fxxy - 17 -0.239199 -0.820836 1 U pz 146 -0.682123 0.000000 1 U fyyz - 148 -0.682123 0.000000 1 U fzzz 141 -0.682123 0.000000 1 U fxxz + 91 1.227063 0.000000 1 U pz 15 0.955205 -0.639475 1 U px + 90 0.630707 -0.890645 1 U py 141 -0.768395 0.000000 1 U fxxz + 146 -0.768395 0.000000 1 U fyyz 148 -0.768395 0.000000 1 U fzzz + 89 0.653120 0.365356 1 U px 68 -0.598155 0.400443 1 U fxyy + 65 -0.598155 0.400443 1 U fxxx 70 -0.598155 0.400443 1 U fxzz - Vector 71 Occ=0.000000D+00 E=-8.351746D-01 - MO Center= -3.4D-10, 1.6D-10, 5.0D-11, r^2= 1.1D+00 + Vector 71 Occ=0.000000D+00 E=-8.351734D-01 + MO Center= 8.7D-12, 1.7D-11, 1.8D-11, r^2= 2.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 -0.334590 1.194575 1 U py 89 0.160810 -1.210427 1 U px - 17 -0.090930 1.136606 1 U pz 15 0.702151 0.334590 1 U px - 71 0.209521 -0.748046 1 U fyyy 66 0.209521 -0.748046 1 U fxxy - 73 0.209521 -0.748046 1 U fyzz 142 -0.100700 0.757973 1 U fxyy - 144 -0.100700 0.757973 1 U fxzz 139 -0.100700 0.757973 1 U fxxx + 17 1.043521 0.749323 1 U pz 16 -0.323682 -1.071450 1 U py + 89 -0.995600 0.002114 1 U px 74 -0.653460 -0.469231 1 U fzzz + 67 -0.653460 -0.469231 1 U fxxz 72 -0.653460 -0.469231 1 U fyyz + 15 -0.690056 0.323682 1 U px 90 0.751437 -0.047922 1 U py + 71 0.202692 0.670949 1 U fyyy 66 0.202692 0.670949 1 U fxxy - Vector 72 Occ=0.000000D+00 E=-8.351746D-01 - MO Center= -8.4D-10, 5.4D-11, 1.0D-10, r^2= 2.6D+00 + Vector 72 Occ=0.000000D+00 E=-8.351734D-01 + MO Center= 7.0D-12, 1.6D-11, 6.1D-12, r^2= 1.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 -1.218795 0.238335 1 U py 15 -1.218312 0.063432 1 U px - 91 -1.139498 0.000000 1 U pz 89 -0.277065 -0.726906 1 U px - 145 0.763212 -0.149246 1 U fyyy 140 0.763212 -0.149246 1 U fxxy - 147 0.763212 -0.149246 1 U fyzz 68 0.762910 -0.039722 1 U fxyy - 70 0.762910 -0.039722 1 U fxzz 65 0.762910 -0.039722 1 U fxxx + 91 -1.296963 0.000000 1 U pz 90 0.876767 -0.679091 1 U py + 15 -0.823898 -0.574273 1 U px 148 0.812166 0.000000 1 U fzzz + 141 0.812166 0.000000 1 U fxxz 146 0.812166 0.000000 1 U fyyz + 89 0.373017 0.657957 1 U px 16 0.574273 0.473065 1 U py + 145 -0.549037 0.425251 1 U fyyy 140 -0.549037 0.425251 1 U fxxy - Vector 73 Occ=0.000000D+00 E=-6.708646D-01 - MO Center= -4.3D-09, 1.5D-09, 1.4D-09, r^2= 3.5D+00 + Vector 73 Occ=0.000000D+00 E=-6.708628D-01 + MO Center= 1.9D-10, 2.2D-10, 2.2D-10, r^2= 3.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 117 -1.073296 0.614925 1 U dyz 111 1.070466 -0.613303 1 U dyz - 41 -0.963522 0.466480 1 U dxz 35 0.960981 -0.465250 1 U dxz - 40 0.728358 -0.481917 1 U dxy 34 -0.726437 0.480647 1 U dxy - 114 -0.072609 -0.716520 1 U dxy 108 0.072417 0.714631 1 U dxy - 42 -0.365614 -0.600551 1 U dyy 36 0.364650 0.598968 1 U dyy + 115 -0.947294 0.684289 1 U dxz 109 0.944794 -0.682484 1 U dxz + 40 0.024710 -0.980765 1 U dxy 34 -0.024645 0.978177 1 U dxy + 43 -0.917109 -0.299362 1 U dyz 37 0.914689 0.298572 1 U dyz + 117 -0.708999 0.033471 1 U dyz 111 0.707129 -0.033383 1 U dyz + 114 -0.642301 -0.235708 1 U dxy 108 0.640606 0.235086 1 U dxy - Vector 74 Occ=0.000000D+00 E=-6.708646D-01 - MO Center= -5.2D-09, 1.5D-09, 1.7D-09, r^2= 4.8D+00 + Vector 74 Occ=0.000000D+00 E=-6.708628D-01 + MO Center= 1.1D-10, 1.1D-10, 1.1D-10, r^2= 1.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 43 1.233084 -0.105260 1 U dyz 37 -1.229833 0.104983 1 U dyz - 115 -1.057054 0.164617 1 U dxz 109 1.054267 -0.164182 1 U dxz - 114 0.873621 -0.018220 1 U dxy 108 -0.871318 0.018172 1 U dxy - 40 -0.347964 -0.629930 1 U dxy 34 0.347046 0.628269 1 U dxy - 116 0.041160 0.702235 1 U dyy 110 -0.041052 -0.700383 1 U dyy + 41 0.468919 -1.069286 1 U dxz 35 -0.467681 1.066465 1 U dxz + 114 0.952873 -0.232020 1 U dxy 108 -0.950359 0.231408 1 U dxy + 117 0.486167 0.834066 1 U dyz 111 -0.484884 -0.831865 1 U dyz + 43 -0.116413 -0.700939 1 U dyz 37 0.116106 0.699090 1 U dyz + 40 -0.366196 -0.578339 1 U dxy 34 0.365230 0.576813 1 U dxy - Vector 75 Occ=0.000000D+00 E=-6.708646D-01 - MO Center= -2.3D-09, 1.3D-09, 3.1D-10, r^2= 2.6D+00 + Vector 75 Occ=0.000000D+00 E=-6.708628D-01 + MO Center= 1.2D-10, 9.1D-11, 8.8D-11, r^2= 3.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 41 0.680351 -1.003400 1 U dxz 35 -0.678557 1.000754 1 U dxz - 114 0.965882 0.434952 1 U dxy 108 -0.963335 -0.433805 1 U dxy - 117 -0.379439 0.960085 1 U dyz 111 0.378439 -0.957554 1 U dyz - 113 0.371768 -0.656427 1 U dxx 107 -0.370787 0.654696 1 U dxx - 40 0.275183 -0.627812 1 U dxy 34 -0.274458 0.626156 1 U dxy + 115 0.994631 0.534632 1 U dxz 109 -0.992007 -0.533221 1 U dxz + 40 0.204995 1.044688 1 U dxy 34 -0.204454 -1.041932 1 U dxy + 43 -0.507152 -0.795158 1 U dyz 37 0.505814 0.793060 1 U dyz + 117 -0.739627 -0.050057 1 U dyz 111 0.737675 0.049925 1 U dyz + 39 -0.679773 -0.109879 1 U dxx 33 0.677979 0.109589 1 U dxx - Vector 76 Occ=0.000000D+00 E=-6.708646D-01 - MO Center= -5.6D-09, 1.5D-09, 2.2D-09, r^2= 4.5D+00 + Vector 76 Occ=0.000000D+00 E=-6.708628D-01 + MO Center= 8.4D-11, 5.9D-11, 7.6D-11, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 115 -1.180158 -0.279929 1 U dxz 109 1.177046 0.279190 1 U dxz - 40 0.418030 -0.973797 1 U dxy 34 -0.416928 0.971229 1 U dxy - 43 -0.927856 -0.450863 1 U dyz 37 0.925409 0.449674 1 U dyz - 39 0.717985 0.232653 1 U dxx 33 -0.716092 -0.232039 1 U dxx - 114 -0.626671 -0.276581 1 U dxy 108 0.625018 0.275851 1 U dxy + 41 -0.888591 -0.698596 1 U dxz 35 0.886246 0.696753 1 U dxz + 114 1.039491 -0.231109 1 U dxy 108 -1.036748 0.230500 1 U dxy + 117 -0.930915 -0.146844 1 U dyz 111 0.928459 0.146457 1 U dyz + 43 0.340894 0.657481 1 U dyz 37 -0.339995 -0.655747 1 U dyz + 113 -0.373233 -0.579362 1 U dxx 107 0.372249 0.577834 1 U dxx - Vector 77 Occ=0.000000D+00 E=-6.581468D-01 - MO Center= -5.6D-10, 1.5D-10, 2.9D-11, r^2= 4.8D-01 + Vector 77 Occ=0.000000D+00 E=-6.581450D-01 + MO Center= 9.0D-11, 8.6D-11, 8.4D-11, r^2= 2.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -1.021515 -1.177485 1 U dyz 117 0.964455 1.111713 1 U dyz - 109 0.878647 -0.441382 1 U dxz 115 -0.829568 0.416727 1 U dxz - 108 -0.517878 0.734225 1 U dxy 34 -0.354796 -0.806694 1 U dxy - 114 0.488951 -0.693212 1 U dxy 40 0.334978 0.761634 1 U dxy - 107 -0.497796 -0.629638 1 U dxx 35 0.261368 0.741397 1 U dxz + 111 -1.307350 0.231964 1 U dyz 108 -1.262907 0.086630 1 U dxy + 117 1.234326 -0.219008 1 U dyz 109 -1.113858 -0.527505 1 U dxz + 114 1.192365 -0.081791 1 U dxy 115 1.051642 0.498040 1 U dxz + 35 -0.243503 -0.652961 1 U dxz 41 0.229902 0.616489 1 U dxz + 34 -0.598023 0.083634 1 U dxy 38 0.440947 -0.389923 1 U dzz - Vector 78 Occ=0.000000D+00 E=-6.581468D-01 - MO Center= -6.2D-09, 1.7D-09, 1.8D-09, r^2= 6.6D+00 + Vector 78 Occ=0.000000D+00 E=-6.581450D-01 + MO Center= 3.0D-10, 3.0D-10, 3.0D-10, r^2= 6.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -1.551357 -0.162320 1 U dyz 43 1.464700 0.153253 1 U dyz - 35 0.142296 0.973133 1 U dxz 41 -0.134347 -0.918776 1 U dxz - 34 0.304872 -0.844885 1 U dxy 108 0.864381 -0.171969 1 U dxy - 40 -0.287842 0.797691 1 U dxy 114 -0.816099 0.162363 1 U dxy - 33 -0.800615 -0.046934 1 U dxx 109 -0.756345 0.211004 1 U dxz + 37 1.149138 0.662910 1 U dyz 34 1.159985 0.510835 1 U dxy + 43 -1.084951 -0.625882 1 U dyz 35 1.227529 -0.120823 1 U dxz + 40 -1.095192 -0.482301 1 U dxy 41 -1.158963 0.114074 1 U dxz + 109 -0.452670 0.530468 1 U dxz 115 0.427386 -0.500837 1 U dxz + 108 -0.533112 -0.279391 1 U dxy 112 0.282310 0.514158 1 U dzz - Vector 79 Occ=0.000000D+00 E=-6.581468D-01 - MO Center= -2.4D-09, 5.4D-10, 2.7D-10, r^2= 2.1D+00 + Vector 79 Occ=0.000000D+00 E=-6.581450D-01 + MO Center= 5.6D-11, 5.1D-11, 5.5D-11, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 1.086385 -0.185035 1 U dxz 108 -0.538545 -0.941333 1 U dxy - 41 -1.025702 0.174699 1 U dxz 112 1.029367 -0.136899 1 U dzz - 114 0.508463 0.888752 1 U dxy 110 -0.956841 0.313654 1 U dyy - 118 -0.971869 0.129252 1 U dzz 37 -0.088764 -0.972349 1 U dyz - 116 0.903394 -0.296134 1 U dyy 43 0.083805 0.918036 1 U dyz + 108 0.038914 -0.987902 1 U dxy 109 0.654998 0.674887 1 U dxz + 114 -0.036741 0.932721 1 U dxy 115 -0.618412 -0.637190 1 U dxz + 38 -0.471600 -0.687594 1 U dzz 110 -0.810473 -0.186411 1 U dyy + 44 0.445258 0.649188 1 U dzz 116 0.765203 0.175999 1 U dyy + 111 -0.700302 0.288202 1 U dyz 37 0.333908 -0.633045 1 U dyz - Vector 80 Occ=0.000000D+00 E=-6.581468D-01 - MO Center= -4.6D-09, 1.0D-09, 1.9D-09, r^2= 6.3D+00 + Vector 80 Occ=0.000000D+00 E=-6.581450D-01 + MO Center= 1.9D-10, 1.8D-10, 1.8D-10, r^2= 4.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 -1.056854 -0.310561 1 U dxz 34 -0.644518 0.871364 1 U dxy - 115 0.997820 0.293214 1 U dxz 38 1.006312 0.256844 1 U dzz - 40 0.608516 -0.822691 1 U dxy 36 -0.913567 -0.423822 1 U dyy - 44 -0.950101 -0.242497 1 U dzz 111 0.203126 -0.955770 1 U dyz - 42 0.862537 0.400148 1 U dyy 117 -0.191780 0.902382 1 U dyz + 34 0.738215 -0.653269 1 U dxy 35 -0.937502 -0.079888 1 U dxz + 40 -0.696980 0.616779 1 U dxy 41 0.885136 0.075426 1 U dxz + 112 -0.831543 0.070454 1 U dzz 36 0.656068 0.510203 1 U dyy + 118 0.785096 -0.066519 1 U dzz 42 -0.619422 -0.481705 1 U dyy + 37 0.220797 0.725584 1 U dyz 111 -0.282192 0.658868 1 U dyz - Vector 81 Occ=0.000000D+00 E=-6.581468D-01 - MO Center= -1.3D-10, -1.9D-11, 7.6D-11, r^2= 1.0D-01 + Vector 81 Occ=0.000000D+00 E=-6.581450D-01 + MO Center= 4.9D-11, 1.6D-11, 8.6D-12, r^2= 7.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 0.027802 1.188863 1 U dyz 117 -0.026249 -1.122455 1 U dyz - 34 0.123364 1.047130 1 U dxy 109 -1.047129 0.102621 1 U dxz - 40 -0.116473 -0.988639 1 U dxy 115 0.988638 -0.096889 1 U dxz - 35 0.177821 0.929477 1 U dxz 108 -0.940599 0.086395 1 U dxy - 107 -0.132108 -0.935038 1 U dxx 41 -0.167888 -0.877558 1 U dxz + 109 0.638912 1.139805 1 U dxz 115 -0.603224 -1.076139 1 U dxz + 111 0.324688 -1.110791 1 U dyz 117 -0.306552 1.048746 1 U dyz + 108 -0.957370 -0.036030 1 U dxy 34 0.476957 -0.827976 1 U dxy + 114 0.903894 0.034017 1 U dxy 40 -0.450316 0.781728 1 U dxy + 37 -0.184624 0.669679 1 U dyz 43 0.174312 -0.632273 1 U dyz - Vector 82 Occ=0.000000D+00 E=-6.581468D-01 - MO Center= -6.0D-09, 2.0D-09, 1.9D-09, r^2= 6.0D+00 + Vector 82 Occ=0.000000D+00 E=-6.581450D-01 + MO Center= 1.1D-10, 1.5D-10, 1.7D-10, r^2= 4.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -1.156339 0.274463 1 U dyz 43 1.091748 -0.259132 1 U dyz - 108 1.043355 -0.146353 1 U dxy 35 0.166381 1.038139 1 U dxz - 114 -0.985075 0.138178 1 U dxy 41 -0.157088 -0.980151 1 U dxz - 109 0.944938 -0.063937 1 U dxz 34 0.155203 0.932045 1 U dxy - 33 0.938491 -0.109570 1 U dxx 115 -0.892155 0.060365 1 U dxz + 35 0.721232 1.089514 1 U dxz 41 -0.680946 -1.028657 1 U dxz + 37 -1.137169 -0.218389 1 U dyz 43 1.073650 0.206190 1 U dyz + 34 0.406393 -0.867696 1 U dxy 108 0.955426 -0.045360 1 U dxy + 40 -0.383693 0.819229 1 U dxy 114 -0.902059 0.042826 1 U dxy + 111 -0.679498 -0.141070 1 U dyz 117 0.641543 0.133190 1 U dyz - Vector 83 Occ=0.000000D+00 E=-6.535887D-01 - MO Center= -8.0D-09, -4.6D-09, 1.8D-09, r^2= 9.9D+00 + Vector 83 Occ=0.000000D+00 E=-6.535867D-01 + MO Center= 4.1D-13, -1.6D-16, -4.1D-13, r^2= 7.5D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 3.943963 2.868625 1 U s 5 -1.133699 -0.824591 1 U s - 3 -0.641758 -0.466780 1 U s 32 -0.639064 -0.464821 1 U dzz - 30 -0.639064 -0.464821 1 U dyy 27 -0.639064 -0.464821 1 U dxx - 39 -0.442097 -0.321558 1 U dxx 44 -0.442097 -0.321558 1 U dzz - 42 -0.442097 -0.321558 1 U dyy 1 0.374337 0.272272 1 U s + 78 4.876776 0.000675 1 U s 79 -1.401854 -0.000194 1 U s + 77 -0.793537 -0.000110 1 U s 101 -0.790223 -0.000109 1 U dxx + 104 -0.790223 -0.000109 1 U dyy 106 -0.790223 -0.000109 1 U dzz + 113 -0.546668 -0.000076 1 U dxx 116 -0.546668 -0.000076 1 U dyy + 118 -0.546668 -0.000076 1 U dzz 75 0.462884 0.000064 1 U s - Vector 84 Occ=0.000000D+00 E=-6.535887D-01 - MO Center= -3.1D-12, 1.4D-14, -1.0D-11, r^2= 9.0D-06 + Vector 84 Occ=0.000000D+00 E=-6.535867D-01 + MO Center= 4.8D-10, -9.6D-11, 1.9D-10, r^2= 7.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 4.876827 -0.020234 1 U s 79 -1.401853 0.005816 1 U s - 77 -0.793553 0.003292 1 U s 106 -0.790222 0.003279 1 U dzz - 104 -0.790222 0.003279 1 U dyy 101 -0.790222 0.003279 1 U dxx - 113 -0.546667 0.002268 1 U dxx 118 -0.546667 0.002268 1 U dzz - 116 -0.546667 0.002268 1 U dyy 75 0.462879 -0.001920 1 U s + 4 3.449327 -3.447475 1 U s 5 -0.991527 0.990995 1 U s + 3 -0.561266 0.560965 1 U s 27 -0.558922 0.558622 1 U dxx + 32 -0.558922 0.558622 1 U dzz 30 -0.558922 0.558622 1 U dyy + 39 -0.386657 0.386449 1 U dxx 44 -0.386657 0.386449 1 U dzz + 42 -0.386657 0.386449 1 U dyy 1 0.327396 -0.327220 1 U s - Vector 85 Occ=0.000000D+00 E=-6.440228D-01 - MO Center= 6.7D-10, -3.9D-10, -6.3D-10, r^2= 8.8D-01 + Vector 85 Occ=0.000000D+00 E=-6.440220D-01 + MO Center= -2.7D-10, -3.2D-10, -2.3D-10, r^2= 2.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 -1.813309 -1.296484 1 U fxyz 133 1.636449 1.170033 1 U fxyz - 146 0.833301 -0.949100 1 U fyyz 140 0.850490 -0.926619 1 U fxxy - 136 -0.752026 0.856530 1 U fyyz 130 -0.767539 0.836242 1 U fxxy - 73 -0.742302 -0.814071 1 U fyzz 141 -0.358758 0.949100 1 U fxxz - 63 0.669902 0.734671 1 U fyzz 142 0.581564 0.788046 1 U fxyy + 69 -2.139670 -0.380802 1 U fxyz 59 1.930979 0.343661 1 U fxyz + 143 0.292966 1.252429 1 U fxyz 144 0.582934 1.061310 1 U fxzz + 67 -0.294895 -1.168891 1 U fxxz 72 -0.864682 0.813562 1 U fyyz + 66 -0.517494 -1.059040 1 U fxxy 133 -0.264392 -1.130274 1 U fxyz + 147 0.587539 0.963169 1 U fyzz 68 -0.974700 0.517494 1 U fxyy - Vector 86 Occ=0.000000D+00 E=-6.440228D-01 - MO Center= 5.0D-09, -1.5D-09, -1.1D-09, r^2= 2.4D+00 + Vector 86 Occ=0.000000D+00 E=-6.440220D-01 + MO Center= -8.8D-11, -8.7D-11, -1.2D-10, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 2.014311 -0.953268 1 U fxyz 59 -1.817847 0.860292 1 U fxyz - 72 -0.651559 -1.082825 1 U fyyz 66 -0.672125 -1.062852 1 U fxxy - 62 0.588010 0.977213 1 U fyyz 56 0.606570 0.959187 1 U fxxy - 147 -0.875922 0.669512 1 U fyzz 67 0.183913 0.997261 1 U fxxz - 137 0.790490 -0.604212 1 U fyzz 68 -0.712093 0.672125 1 U fxyy + 143 2.158780 0.225425 1 U fxyz 133 -1.948224 -0.203439 1 U fxyz + 69 0.630951 -1.124879 1 U fxyz 70 0.852259 -0.841692 1 U fxzz + 146 0.612333 1.024840 1 U fyyz 141 0.601636 -1.024840 1 U fxxz + 140 0.795307 -0.876482 1 U fxxy 59 -0.569411 1.015165 1 U fxyz + 73 0.841692 -0.766367 1 U fyzz 142 0.799878 0.771227 1 U fxyy - Vector 87 Occ=0.000000D+00 E=-6.440228D-01 - MO Center= 3.0D-09, -4.7D-10, 3.4D-10, r^2= 2.3D+00 + Vector 87 Occ=0.000000D+00 E=-6.440220D-01 + MO Center= -9.6D-11, -1.1D-10, -1.1D-10, r^2= 9.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 70 1.487468 -0.053995 1 U fxzz 68 -1.346227 0.285460 1 U fxyy - 60 -1.342389 0.048728 1 U fxzz 73 0.053995 -1.315721 1 U fyzz - 146 1.268640 -0.023160 1 U fyyz 58 1.214924 -0.257618 1 U fxyy - 63 -0.048728 1.187393 1 U fyzz 136 -1.144905 0.020901 1 U fyyz - 143 0.316294 0.864257 1 U fxyz 141 0.833751 0.023160 1 U fxxz + 67 0.526146 1.128972 1 U fxxz 144 -0.061606 -1.228337 1 U fxzz + 140 -0.701139 0.913045 1 U fxxy 57 -0.474829 -1.018859 1 U fxxz + 134 0.055597 1.108532 1 U fxzz 147 0.999231 0.480577 1 U fyzz + 130 0.632754 -0.823992 1 U fxxy 142 -1.017788 -0.144247 1 U fxyy + 137 -0.901772 -0.433704 1 U fyzz 72 -0.840375 0.541704 1 U fyyz - Vector 88 Occ=0.000000D+00 E=-6.440228D-01 - MO Center= 1.7D-09, -5.8D-10, -2.0D-09, r^2= 2.1D+00 + Vector 88 Occ=0.000000D+00 E=-6.440220D-01 + MO Center= -2.0D-10, -9.2D-11, -7.8D-11, r^2= 1.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 144 -1.454967 0.314275 1 U fxzz 142 1.375058 -0.055237 1 U fxyy - 134 1.313059 -0.283622 1 U fxzz 147 -0.376547 -1.261411 1 U fyzz - 72 1.234775 -0.290201 1 U fyyz 132 -1.240943 0.049849 1 U fxyy - 137 0.339821 1.138380 1 U fyzz 62 -1.114342 0.261896 1 U fyyz - 69 0.093395 -0.916157 1 U fxyz 67 0.802509 -0.227915 1 U fxxz + 141 -1.023585 -0.722439 1 U fxxz 70 -1.200061 -0.284379 1 U fxzz + 66 1.029801 -0.526838 1 U fxxy 131 0.923750 0.651976 1 U fxxz + 60 1.083014 0.256642 1 U fxzz 73 0.284379 1.056267 1 U fyzz + 56 -0.929360 0.475453 1 U fxxy 68 0.037245 -1.029801 1 U fxyy + 63 -0.256642 -0.953245 1 U fyzz 146 -0.668662 0.722439 1 U fyyz - Vector 89 Occ=0.000000D+00 E=-6.440228D-01 - MO Center= 1.1D-09, -6.9D-11, -5.7D-10, r^2= 8.9D-01 + Vector 89 Occ=0.000000D+00 E=-6.440220D-01 + MO Center= -1.1D-10, -1.5D-11, 3.7D-11, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 1.310121 1.674542 1 U fxyz 133 -1.182339 -1.511217 1 U fxyz - 140 1.220439 -0.825521 1 U fxxy 130 -1.101404 0.745004 1 U fxxy - 142 0.629082 0.963393 1 U fxyy 141 0.921894 -0.659190 1 U fxxz - 132 -0.567725 -0.869429 1 U fxyy 131 -0.831978 0.594897 1 U fxxz - 70 0.819948 -0.525700 1 U fxzz 67 -0.509036 -0.823402 1 U fxxz + 69 0.161635 -1.776026 1 U fxyz 59 -0.145870 1.602802 1 U fxyz + 143 1.210166 0.783298 1 U fxyz 133 -1.092133 -0.706899 1 U fxyz + 67 0.875437 0.842954 1 U fxxz 144 -0.896341 -0.729459 1 U fxzz + 73 0.243813 1.116400 1 U fyzz 146 -1.134042 0.004449 1 U fyyz + 57 -0.790052 -0.760737 1 U fxxz 134 0.808917 0.658311 1 U fxzz - Vector 90 Occ=0.000000D+00 E=-6.440228D-01 - MO Center= 5.4D-09, -1.7D-09, -1.3D-09, r^2= 2.6D+00 + Vector 90 Occ=0.000000D+00 E=-6.440220D-01 + MO Center= -7.4D-11, 7.4D-11, -6.6D-11, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 -2.126450 -0.023955 1 U fxyz 59 1.919049 0.021619 1 U fxyz - 66 -0.085335 -1.470820 1 U fxxy 56 0.077012 1.327365 1 U fxxy - 68 -1.147383 0.085335 1 U fxyy 67 -0.036143 -1.133078 1 U fxxz - 58 1.035474 -0.077012 1 U fxyy 57 0.032618 1.022565 1 U fxxz - 144 0.080285 0.971280 1 U fxzz 141 -0.963129 0.095600 1 U fxxz + 143 -1.485684 0.992691 1 U fxyz 133 1.340779 -0.895870 1 U fxyz + 69 -1.262898 -0.689697 1 U fxyz 59 1.139722 0.622428 1 U fxyz + 141 1.166573 0.374798 1 U fxxz 70 1.076552 0.447056 1 U fxzz + 147 1.095524 -0.310765 1 U fyzz 72 0.529581 0.995664 1 U fyyz + 131 -1.052792 -0.338243 1 U fxxz 60 -0.971551 -0.403453 1 U fxzz - Vector 91 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 2.4D-09, -4.6D-10, -3.3D-10, r^2= 1.3D+00 + Vector 91 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= -1.2D-10, -1.4D-10, -1.4D-10, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 -2.124262 -1.220762 1 U fxyz 133 1.957994 1.125212 1 U fxyz - 66 -0.924569 -0.667047 1 U fxxy 72 -0.800076 -0.750272 1 U fyyz - 147 0.926045 -0.499193 1 U fyzz 56 0.852202 0.614836 1 U fxxy - 141 0.884118 -0.538042 1 U fxxz 62 0.737453 0.691547 1 U fyyz - 142 0.957391 0.229542 1 U fxyy 137 -0.853563 0.460121 1 U fyzz + 69 0.546460 -2.402086 1 U fxyz 59 -0.503687 2.214071 1 U fxyz + 143 -1.351383 -0.683147 1 U fxyz 133 1.245608 0.629676 1 U fxyz + 67 -0.780274 -0.833093 1 U fxxz 66 -0.764943 -0.739758 1 U fxxy + 57 0.719201 0.767886 1 U fxxz 142 -1.034515 0.084949 1 U fxyy + 56 0.705070 0.681856 1 U fxxy 132 0.953542 -0.078300 1 U fxyy - Vector 92 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 2.8D-09, -5.0D-10, -3.4D-10, r^2= 1.5D+00 + Vector 92 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= -4.7D-11, -5.1D-11, -6.4D-11, r^2= 5.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 -1.391233 -2.016021 1 U fxyz 59 1.282340 1.858225 1 U fxyz - 140 0.740395 0.866668 1 U fxxy 146 0.813698 0.736441 1 U fyyz - 73 -0.422149 0.964770 1 U fyzz 130 -0.682444 -0.798833 1 U fxxy - 67 -0.463383 0.925484 1 U fxxz 136 -0.750009 -0.678799 1 U fyyz - 68 0.306254 0.934289 1 U fxyy 63 0.389106 -0.889256 1 U fyzz + 143 2.295055 -0.892334 1 U fxyz 133 -2.115417 0.822490 1 U fxyz + 69 -0.877719 -1.235108 1 U fxyz 59 0.809019 1.138434 1 U fxyz + 141 0.927324 0.635944 1 U fxxz 140 0.829780 0.635810 1 U fxxy + 131 -0.854741 -0.586167 1 U fxxz 68 -0.064952 -1.031982 1 U fxyy + 130 -0.764832 -0.586044 1 U fxxy 58 0.059868 0.951207 1 U fxyy - Vector 93 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 1.9D-09, 5.2D-11, 4.5D-10, r^2= 1.4D+00 + Vector 93 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= -1.5D-10, -6.8D-11, -7.7D-11, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 147 1.582420 0.202813 1 U fyzz 72 0.374234 -1.442622 1 U fyyz - 137 -1.458562 -0.186939 1 U fyzz 62 -0.344942 1.329706 1 U fyyz - 143 0.198877 1.221345 1 U fxyz 133 -0.183311 -1.125748 1 U fxyz - 70 -1.097876 -0.004765 1 U fxzz 60 1.011944 0.004392 1 U fxzz - 68 0.836263 0.521550 1 U fxyy 58 -0.770808 -0.480727 1 U fxyy + 144 -0.973175 -1.000644 1 U fxzz 67 -0.956474 -0.970586 1 U fxxz + 134 0.897003 0.922322 1 U fxzz 57 0.881610 0.894617 1 U fxxz + 146 1.055505 0.146597 1 U fyyz 68 1.057818 -0.055817 1 U fxyy + 73 -0.168181 1.034563 1 U fyzz 66 -0.034233 -1.036876 1 U fxxy + 136 -0.972889 -0.135122 1 U fyyz 58 -0.975021 0.051448 1 U fxyy - Vector 94 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 1.3D-09, -1.3D-11, 2.7D-10, r^2= 7.9D-01 + Vector 94 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= -1.6D-10, -2.1D-10, -2.3D-10, r^2= 2.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 73 -0.277683 -1.571439 1 U fyzz 146 -1.423012 0.441086 1 U fyyz - 63 0.255948 1.448441 1 U fyzz 136 1.311631 -0.406562 1 U fyyz - 69 -1.231034 -0.141281 1 U fxyz 59 1.134679 0.130222 1 U fxyz - 144 -0.056235 -1.096605 1 U fxzz 134 0.051834 1.010772 1 U fxzz - 142 0.559564 0.810007 1 U fxyy 132 -0.515766 -0.746607 1 U fxyy + 70 -1.029198 0.930019 1 U fxzz 141 1.019686 -0.901381 1 U fxxz + 60 0.948641 -0.857225 1 U fxzz 131 -0.939874 0.830828 1 U fxxz + 140 0.126921 -1.050793 1 U fxxy 142 -1.049616 -0.135471 1 U fxyy + 147 0.065598 1.045632 1 U fyzz 72 1.044455 -0.057048 1 U fyyz + 130 -0.116987 0.968545 1 U fxxy 132 0.967461 0.124867 1 U fxyy - Vector 95 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 3.0D-09, -7.4D-10, -6.3D-11, r^2= 2.8D+00 + Vector 95 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= -1.1D-10, -1.7D-10, -8.2D-11, r^2= 2.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 70 -1.555151 0.401451 1 U fxzz 68 1.531038 -0.454990 1 U fxyy - 60 1.433427 -0.370029 1 U fxzz 58 -1.411202 0.419378 1 U fxyy - 143 0.391535 1.012573 1 U fxyz 141 1.048864 -0.205683 1 U fxxz - 66 -0.259223 -1.024752 1 U fxxy 72 0.581095 0.859366 1 U fyyz - 147 -0.882033 0.525538 1 U fyzz 133 -0.360889 -0.933318 1 U fxyz + 66 -0.261583 1.202989 1 U fxxy 68 -1.195858 0.229572 1 U fxyy + 67 0.177759 -1.136356 1 U fxxz 72 1.134441 -0.168368 1 U fyyz + 56 0.241108 -1.108829 1 U fxxy 58 1.102256 -0.211603 1 U fxyy + 147 0.233826 1.079819 1 U fyzz 144 0.232381 -1.070898 1 U fxzz + 57 -0.163845 1.047412 1 U fxxz 62 -1.045647 0.155189 1 U fyyz - Vector 96 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 8.3D-10, 1.6D-10, -5.0D-10, r^2= 6.4D-01 + Vector 96 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= -5.8D-11, 6.6D-12, -8.2D-11, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 144 -0.408175 -1.553444 1 U fxzz 142 0.350188 1.559226 1 U fxyy - 134 0.376226 1.431854 1 U fxzz 132 -0.322778 -1.437184 1 U fxyy - 69 -1.074632 0.152387 1 U fxyz 67 -0.331981 -1.016128 1 U fxxz - 140 -1.021910 0.273994 1 U fxxy 146 1.033460 0.088231 1 U fyyz - 73 -0.028605 1.024883 1 U fyzz 59 0.990519 -0.140460 1 U fxyz + 140 1.036396 0.649114 1 U fxxy 142 1.005045 -0.687789 1 U fxyy + 141 -0.939786 -0.678900 1 U fxxz 146 -0.915844 0.678900 1 U fyyz + 130 -0.955275 -0.598307 1 U fxxy 132 -0.926378 0.633954 1 U fxyy + 70 0.935958 0.587701 1 U fxzz 73 -0.587701 -0.919672 1 U fyzz + 131 0.866227 0.625761 1 U fxxz 136 0.844159 -0.625761 1 U fyyz - Vector 97 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 1.7D-10, -9.9D-11, -4.1D-12, r^2= 9.4D-02 + Vector 97 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= 2.1D-12, -2.2D-12, 9.6D-14, r^2= 2.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 -0.639361 2.345195 1 U fxyz 133 0.589318 -2.161634 1 U fxyz - 66 -0.270629 1.144249 1 U fxxy 67 -0.172149 1.096622 1 U fxxz - 56 0.249446 -1.054688 1 U fxxy 141 -1.046097 -0.257735 1 U fxxz - 142 -0.167850 1.045688 1 U fxyy 144 -0.251467 1.023003 1 U fxzz - 57 0.158675 -1.010788 1 U fxxz 140 -0.972069 -0.247169 1 U fxxy + 69 1.818445 -0.824503 1 U fxyz 59 -1.676113 0.759968 1 U fxyz + 143 1.412662 -0.042684 1 U fxyz 133 -1.302091 0.039343 1 U fxyz + 68 -1.025581 -0.599455 1 U fxyy 73 -1.021643 -0.599207 1 U fyzz + 67 -1.006844 -0.585910 1 U fxxz 58 0.945307 0.552535 1 U fxyy + 63 0.941678 0.552306 1 U fyzz 57 0.928037 0.540049 1 U fxxz - Vector 98 Occ=0.000000D+00 E=-6.345431D-01 - MO Center= 6.5D-09, -2.0D-09, -1.9D-09, r^2= 3.3D+00 + Vector 98 Occ=0.000000D+00 E=-6.345423D-01 + MO Center= 2.1D-12, -7.5D-13, -1.5D-12, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 -2.328523 0.697271 1 U fxyz 59 2.146267 -0.642695 1 U fxyz - 140 1.137434 -0.298971 1 U fxxy 141 1.091364 -0.199073 1 U fxxz - 130 -1.048406 0.275571 1 U fxxy 67 0.283559 1.039296 1 U fxxz - 68 -1.042530 0.193905 1 U fxyy 70 -1.015337 0.276408 1 U fxzz - 131 -1.005941 0.183491 1 U fxxz 66 0.271240 0.966503 1 U fxxy + 143 2.001143 -0.003836 1 U fxyz 133 -1.844511 0.003535 1 U fxyz + 69 -1.296472 0.552582 1 U fxyz 59 1.194995 -0.509331 1 U fxyz + 147 -0.685562 0.968187 1 U fyzz 142 -0.685523 0.963463 1 U fxyy + 141 -0.680216 0.957997 1 U fxxz 137 0.631902 -0.892405 1 U fyzz + 132 0.631866 -0.888051 1 U fxyy 131 0.626974 -0.883013 1 U fxxz - Vector 99 Occ=0.000000D+00 E=-6.022404D-01 - MO Center= 1.1D-09, -3.0D-10, -3.6D-09, r^2= 4.7D+00 + Vector 99 Occ=0.000000D+00 E=-6.022383D-01 + MO Center= -2.0D-11, -8.2D-12, -1.1D-10, r^2= 8.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 20 -1.025903 -0.430101 1 U pz 93 0.430101 -1.025903 1 U py - 92 -1.025903 -0.430101 1 U px 67 0.667707 0.279931 1 U fxxz - 140 -0.279931 0.667707 1 U fxxy 74 0.667707 0.279931 1 U fzzz - 72 0.667707 0.279931 1 U fyyz 145 -0.279931 0.667707 1 U fyyy - 147 -0.279931 0.667707 1 U fyzz 139 0.667707 0.279931 1 U fxxx + 92 0.443679 -1.019264 1 U px 20 0.443679 -1.019264 1 U pz + 93 1.019264 0.443679 1 U py 67 -0.288760 0.663369 1 U fxxz + 72 -0.288760 0.663369 1 U fyyz 74 -0.288760 0.663369 1 U fzzz + 144 -0.288760 0.663369 1 U fxzz 142 -0.288760 0.663369 1 U fxyy + 139 -0.288760 0.663369 1 U fxxx 140 -0.663369 -0.288760 1 U fxxy - Vector 100 Occ=0.000000D+00 E=-6.022404D-01 - MO Center= 1.6D-08, -4.1D-10, -7.3D-10, r^2= 5.5D+00 + Vector 100 Occ=0.000000D+00 E=-6.022383D-01 + MO Center= -6.3D-10, -5.0D-11, -4.0D-11, r^2= 5.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 94 1.112414 0.000000 1 U pz 19 0.000000 1.112414 1 U py - 18 -1.112414 0.000000 1 U px 141 -0.724013 0.000000 1 U fxxz - 66 0.000000 -0.724013 1 U fxxy 148 -0.724013 0.000000 1 U fzzz - 146 -0.724013 0.000000 1 U fyyz 71 0.000000 -0.724013 1 U fyyy - 73 0.000000 -0.724013 1 U fyzz 65 0.724013 0.000000 1 U fxxx + 94 1.111643 0.000000 1 U pz 18 -1.111643 0.000000 1 U px + 19 0.000000 1.111643 1 U py 146 -0.723492 0.000000 1 U fyyz + 141 -0.723492 0.000000 1 U fxxz 148 -0.723492 0.000000 1 U fzzz + 68 0.723492 0.000000 1 U fxyy 70 0.723492 0.000000 1 U fxzz + 66 0.000000 -0.723492 1 U fxxy 65 0.723492 0.000000 1 U fxxx - Vector 101 Occ=0.000000D+00 E=-5.545242D-01 - MO Center= -6.6D-10, 2.9D-10, 4.9D-11, r^2= 2.5D+00 + Vector 101 Occ=0.000000D+00 E=-5.545222D-01 + MO Center= 1.9D-12, -1.7D-12, -5.3D-12, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 -0.386176 1.414925 1 U py 73 0.382115 -1.400046 1 U fyzz - 66 0.382115 -1.400046 1 U fxxy 71 0.382115 -1.400046 1 U fyyy - 17 -0.122505 1.401029 1 U pz 72 0.121217 -1.386296 1 U fyyz - 67 0.121217 -1.386296 1 U fxxz 74 0.121217 -1.386296 1 U fzzz - 89 0.224709 -1.361821 1 U px 139 -0.222346 1.347501 1 U fxxx + 89 -0.865876 -1.437057 1 U px 144 0.856785 1.421970 1 U fxzz + 142 0.856785 1.421970 1 U fxyy 139 0.856785 1.421970 1 U fxxx + 90 -0.740601 1.247199 1 U py 140 0.732826 -1.234105 1 U fxxy + 147 0.732826 -1.234105 1 U fyzz 145 0.732826 -1.234105 1 U fyyy + 92 -0.662565 -1.099630 1 U px 93 -0.566705 0.954352 1 U py - Vector 102 Occ=0.000000D+00 E=-5.545242D-01 - MO Center= -1.1D-09, -1.6D-10, -5.0D-12, r^2= 4.4D+00 + Vector 102 Occ=0.000000D+00 E=-5.545222D-01 + MO Center= -1.6D-11, -1.3D-11, -1.3D-11, r^2= 6.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 -1.441033 0.261625 1 U py 147 1.425880 -0.258874 1 U fyzz - 140 1.425880 -0.258874 1 U fxxy 145 1.425880 -0.258874 1 U fyyy - 91 -1.406045 0.000000 1 U pz 146 1.391260 0.000000 1 U fyyz - 141 1.391260 0.000000 1 U fxxz 148 1.391260 0.000000 1 U fzzz - 15 -1.378388 0.107102 1 U px 65 1.363893 -0.105976 1 U fxxx + 15 -0.843195 -1.408434 1 U px 68 0.834343 1.393647 1 U fxyy + 70 0.834343 1.393647 1 U fxzz 65 0.834343 1.393647 1 U fxxx + 16 1.408434 -0.015181 1 U py 66 -1.393647 0.015021 1 U fxxy + 73 -1.393647 0.015021 1 U fyzz 71 -1.393647 0.015021 1 U fyyy + 18 -0.645210 -1.077728 1 U px 17 -0.547110 1.006112 1 U pz - Vector 103 Occ=0.000000D+00 E=-5.545242D-01 - MO Center= -3.8D-10, -1.9D-10, 2.3D-10, r^2= 1.9D+00 + Vector 103 Occ=0.000000D+00 E=-5.545222D-01 + MO Center= -2.1D-12, -4.6D-12, -5.9D-12, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 -0.229790 -1.601514 1 U py 66 0.227373 1.584674 1 U fxxy - 71 0.227373 1.584674 1 U fyyy 73 0.227373 1.584674 1 U fyzz - 17 0.395678 1.369031 1 U pz 67 -0.391517 -1.354635 1 U fxxz - 74 -0.391517 -1.354635 1 U fzzz 72 -0.391517 -1.354635 1 U fyyz - 19 -0.175829 -1.225435 1 U py 89 -0.398784 -1.038707 1 U px + 90 1.333885 -0.559747 1 U py 145 -1.319881 0.553871 1 U fyyy + 140 -1.319881 0.553871 1 U fxxy 147 -1.319881 0.553871 1 U fyzz + 91 1.329568 0.000000 1 U pz 148 -1.315609 0.000000 1 U fzzz + 141 -1.315609 0.000000 1 U fxxz 146 -1.315609 0.000000 1 U fyyz + 17 -0.518480 1.015008 1 U pz 67 0.513037 -1.004352 1 U fxxz - Vector 104 Occ=0.000000D+00 E=-5.545242D-01 - MO Center= -8.1D-10, 3.8D-11, 1.6D-10, r^2= 3.0D+00 + Vector 104 Occ=0.000000D+00 E=-5.545222D-01 + MO Center= 4.7D-12, 6.3D-11, 2.9D-11, r^2= 4.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 1.603626 -0.224590 1 U py 140 -1.586763 0.222228 1 U fxxy - 145 -1.586763 0.222228 1 U fyyy 147 -1.586763 0.222228 1 U fyzz - 91 -1.423204 0.000000 1 U pz 141 1.408238 0.000000 1 U fxxz - 148 1.408238 0.000000 1 U fzzz 146 1.408238 0.000000 1 U fyyz - 93 1.227050 -0.171850 1 U py 15 -1.109420 -0.093246 1 U px + 16 -1.160094 0.932327 1 U py 66 1.147915 -0.922539 1 U fxxy + 71 1.147915 -0.922539 1 U fyyy 73 1.147915 -0.922539 1 U fyzz + 17 -0.584040 1.142656 1 U pz 74 0.577909 -1.130660 1 U fzzz + 67 0.577909 -1.130660 1 U fxxz 72 0.577909 -1.130660 1 U fyyz + 15 -0.184043 1.160094 1 U px 65 0.182111 -1.147915 1 U fxxx - Vector 105 Occ=0.000000D+00 E=-4.541838D-01 - MO Center= -3.4D-09, 2.2D-10, 9.4D-10, r^2= 2.4D+01 + Vector 105 Occ=0.000000D+00 E=-4.541819D-01 + MO Center= 2.1D-13, -1.5D-16, -2.1D-13, r^2= 9.0D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -10.541369 -3.140010 1 U s 5 -10.207366 -3.040519 1 U s - 42 4.760438 1.418015 1 U dyy 44 4.760438 1.418015 1 U dzz - 39 4.760438 1.418015 1 U dxx 3 4.075727 1.214057 1 U s - 33 2.870473 0.855042 1 U dxx 38 2.870473 0.855042 1 U dzz - 36 2.870473 0.855042 1 U dyy 32 1.493541 0.444889 1 U dzz + 78 10.999059 -0.028243 1 U s 79 10.650545 -0.027348 1 U s + 116 -4.967123 0.012755 1 U dyy 113 -4.967123 0.012755 1 U dxx + 118 -4.967123 0.012755 1 U dzz 77 -4.252696 0.010920 1 U s + 112 -2.995108 0.007691 1 U dzz 110 -2.995108 0.007691 1 U dyy + 107 -2.995108 0.007691 1 U dxx 101 -1.558384 0.004002 1 U dxx - Vector 106 Occ=0.000000D+00 E=-4.541838D-01 - MO Center= -1.1D-13, 1.6D-17, -3.6D-13, r^2= 4.9D-07 + Vector 106 Occ=0.000000D+00 E=-4.541819D-01 + MO Center= 1.3D-10, 1.5D-11, 7.2D-11, r^2= 1.3D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 10.999097 -0.002609 1 U s 79 10.650590 -0.002526 1 U s - 118 -4.967145 0.001178 1 U dzz 116 -4.967145 0.001178 1 U dyy - 113 -4.967145 0.001178 1 U dxx 77 -4.252703 0.001009 1 U s - 107 -2.995115 0.000710 1 U dxx 110 -2.995115 0.000710 1 U dyy - 112 -2.995115 0.000710 1 U dzz 106 -1.558394 0.000370 1 U dzz + 4 -7.773744 7.781323 1 U s 5 -7.527427 7.534766 1 U s + 39 3.510586 -3.514009 1 U dxx 42 3.510586 -3.514009 1 U dyy + 44 3.510586 -3.514009 1 U dzz 3 3.005654 -3.008585 1 U s + 38 2.116836 -2.118900 1 U dzz 36 2.116836 -2.118900 1 U dyy + 33 2.116836 -2.118900 1 U dxx 27 1.101410 -1.102484 1 U dxx - Vector 107 Occ=0.000000D+00 E=-2.391394D-01 - MO Center= -6.3D-08, -4.3D-12, -4.1D-10, r^2= 3.6D+00 + Vector 107 Occ=0.000000D+00 E=-2.391380D-01 + MO Center= 2.6D-09, -1.1D-12, -6.1D-11, r^2= 3.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 15.701951 0.000000 1 U px 91 -15.701951 0.000000 1 U pz - 16 0.000000 -15.701951 1 U py 65 -7.346575 0.000000 1 U fxxx - 68 -7.346575 0.000000 1 U fxyy 70 -7.346575 0.000000 1 U fxzz - 146 7.346575 0.000000 1 U fyyz 148 7.346575 0.000000 1 U fzzz - 141 7.346575 0.000000 1 U fxxz 73 0.000000 7.346575 1 U fyzz + 15 -15.701076 0.000000 1 U px 16 0.000000 15.701076 1 U py + 91 15.701076 0.000000 1 U pz 70 7.346169 0.000000 1 U fxzz + 68 7.346169 0.000000 1 U fxyy 65 7.346169 0.000000 1 U fxxx + 73 0.000000 -7.346169 1 U fyzz 66 0.000000 -7.346169 1 U fxxy + 71 0.000000 -7.346169 1 U fyyy 141 -7.346169 0.000000 1 U fxxz - Vector 108 Occ=0.000000D+00 E=-2.391394D-01 - MO Center= -1.5D-10, -1.1D-12, 2.2D-09, r^2= 3.4D-01 + Vector 108 Occ=0.000000D+00 E=-2.391380D-01 + MO Center= 6.2D-11, -1.1D-12, 2.7D-09, r^2= 3.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 4.809299 14.947304 1 U px 17 4.809299 14.947304 1 U pz - 90 -14.947304 4.809299 1 U py 139 -2.250158 -6.993494 1 U fxxx - 142 -2.250158 -6.993494 1 U fxyy 144 -2.250158 -6.993494 1 U fxzz - 72 -2.250158 -6.993494 1 U fyyz 74 -2.250158 -6.993494 1 U fzzz - 67 -2.250158 -6.993494 1 U fxxz 147 6.993494 -2.250158 1 U fyzz + 89 -15.532718 -2.293129 1 U px 90 2.293129 -15.532718 1 U py + 17 -15.532718 -2.293129 1 U pz 144 7.267399 1.072902 1 U fxzz + 142 7.267399 1.072902 1 U fxyy 139 7.267399 1.072902 1 U fxxx + 147 -1.072902 7.267399 1 U fyzz 140 -1.072902 7.267399 1 U fxxy + 145 -1.072902 7.267399 1 U fyyy 67 7.267399 1.072902 1 U fxxz - Vector 109 Occ=0.000000D+00 E=-2.109038D-01 - MO Center= 6.7D-08, 1.7D-10, -1.8D-08, r^2= 1.9D+01 + Vector 109 Occ=0.000000D+00 E=-2.109022D-01 + MO Center= -1.4D-11, -3.1D-16, 1.3D-11, r^2= 4.7D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 75.238010 22.334692 1 U s 3 -22.485999 -6.675055 1 U s - 36 -20.935780 -6.214867 1 U dyy 38 -20.935780 -6.214867 1 U dzz - 33 -20.935780 -6.214867 1 U dxx 5 13.025091 3.866548 1 U s - 39 -10.548862 -3.131470 1 U dxx 44 -10.548862 -3.131470 1 U dzz - 42 -10.548862 -3.131470 1 U dyy 27 -4.817413 -1.430068 1 U dxx + 78 -78.481165 -0.034122 1 U s 77 23.455248 0.010198 1 U s + 112 21.838220 0.009495 1 U dzz 110 21.838220 0.009495 1 U dyy + 107 21.838220 0.009495 1 U dxx 79 -13.586538 -0.005907 1 U s + 118 11.003574 0.004784 1 U dzz 116 11.003574 0.004784 1 U dyy + 113 11.003574 0.004784 1 U dxx 101 5.025074 0.002185 1 U dxx - Vector 110 Occ=0.000000D+00 E=-2.109038D-01 - MO Center= 1.9D-12, 4.2D-18, 6.3D-12, r^2= 1.8D-07 + Vector 110 Occ=0.000000D+00 E=-2.109022D-01 + MO Center= -2.8D-09, 4.5D-12, -1.4D-09, r^2= 1.0D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 -78.483098 -0.001194 1 U s 77 23.455842 0.000357 1 U s - 110 21.838761 0.000332 1 U dyy 112 21.838761 0.000332 1 U dzz - 107 21.838761 0.000332 1 U dxx 79 -13.586876 -0.000207 1 U s - 113 11.003845 0.000167 1 U dxx 118 11.003845 0.000167 1 U dzz - 116 11.003845 0.000167 1 U dyy 101 5.025193 0.000076 1 U dxx + 4 55.506696 -55.482440 1 U s 3 -16.588991 16.581742 1 U s + 38 -15.445330 15.438580 1 U dzz 36 -15.445330 15.438580 1 U dyy + 33 -15.445330 15.438580 1 U dxx 5 9.609234 -9.605034 1 U s + 39 -7.782403 7.779002 1 U dxx 44 -7.782403 7.779002 1 U dzz + 42 -7.782403 7.779002 1 U dyy 27 -3.554040 3.552487 1 U dxx - Vector 111 Occ=0.000000D+00 E=-1.239468D-01 - MO Center= 1.0D-09, -2.5D-10, -6.9D-11, r^2= 9.2D-01 + Vector 111 Occ=0.000000D+00 E=-1.239457D-01 + MO Center= -3.3D-10, -1.1D-10, -5.2D-11, r^2= 5.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 20.722426 0.000000 1 U pz 90 -18.902233 2.520574 1 U py - 89 -1.817366 -14.355537 1 U px 15 10.647799 2.610439 1 U px - 16 -2.610439 -10.074627 1 U py 141 -9.195580 0.000000 1 U fxxz - 148 -9.195580 0.000000 1 U fzzz 146 -9.195580 0.000000 1 U fyyz - 140 8.387870 -1.118505 1 U fxxy 145 8.387870 -1.118505 1 U fyyy + 15 26.106035 -9.015678 1 U px 16 9.015678 17.446590 1 U py + 70 -11.584561 4.000710 1 U fxzz 68 -11.584561 4.000710 1 U fxyy + 65 -11.584561 4.000710 1 U fxxx 73 -4.000710 -7.741930 1 U fyzz + 66 -4.000710 -7.741930 1 U fxxy 71 -4.000710 -7.741930 1 U fyyy + 91 8.659445 0.000000 1 U pz 12 -5.549197 1.916406 1 U px - Vector 112 Occ=0.000000D+00 E=-1.239468D-01 - MO Center= 1.8D-09, 4.5D-11, -3.9D-10, r^2= 1.7D+00 + Vector 112 Occ=0.000000D+00 E=-1.239457D-01 + MO Center= 4.8D-12, 4.1D-13, -2.2D-11, r^2= 7.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 -3.149721 -20.358957 1 U pz 16 0.409601 19.184701 1 U py - 15 14.550815 -0.409601 1 U px 89 4.207470 10.006371 1 U px - 90 -10.352586 -1.057749 1 U py 67 1.397689 9.034291 1 U fxxz - 74 1.397689 9.034291 1 U fzzz 72 1.397689 9.034291 1 U fyyz - 66 -0.181760 -8.513215 1 U fxxy 71 -0.181760 -8.513215 1 U fyyy + 89 -20.573652 -18.632887 1 U px 90 -14.756871 10.858714 1 U py + 144 9.129564 8.268349 1 U fxzz 142 9.129564 8.268349 1 U fxyy + 139 9.129564 8.268349 1 U fxxx 17 9.714937 3.876015 1 U pz + 147 6.548366 -4.818558 1 U fyzz 140 6.548366 -4.818558 1 U fxxy + 145 6.548366 -4.818558 1 U fyyy 86 4.373212 3.960676 1 U px - Vector 113 Occ=0.000000D+00 E=-1.239468D-01 - MO Center= 2.2D-09, 3.3D-10, 5.4D-11, r^2= 2.2D+00 + Vector 113 Occ=0.000000D+00 E=-1.239457D-01 + MO Center= 1.0D-11, 1.7D-11, -1.8D-10, r^2= 5.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 -19.163621 0.000000 1 U pz 90 -18.368057 3.596500 1 U py - 15 -16.863160 2.646132 1 U px 89 -3.093776 -14.301471 1 U px - 146 8.503861 0.000000 1 U fyyz 141 8.503861 0.000000 1 U fxxz - 148 8.503861 0.000000 1 U fzzz 147 8.150829 -1.595948 1 U fyzz - 140 8.150829 -1.595948 1 U fxxy 145 8.150829 -1.595948 1 U fyyy + 17 26.402625 1.080663 1 U pz 90 4.356769 -20.829044 1 U py + 67 -11.716173 -0.479545 1 U fxxz 72 -11.716173 -0.479545 1 U fyyz + 74 -11.716173 -0.479545 1 U fzzz 147 -1.933318 9.242895 1 U fyzz + 140 -1.933318 9.242895 1 U fxxy 145 -1.933318 9.242895 1 U fyyy + 89 -5.573581 3.276106 1 U px 16 -2.860093 -5.270732 1 U py - Vector 114 Occ=0.000000D+00 E=-1.239468D-01 - MO Center= 1.7D-09, -1.5D-10, 2.6D-10, r^2= 1.7D+00 + Vector 114 Occ=0.000000D+00 E=-1.239457D-01 + MO Center= -3.4D-12, 1.0D-12, 1.1D-12, r^2= 4.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 -2.369522 -19.151178 1 U pz 16 1.296294 -18.553689 1 U py - 89 -0.522813 17.121785 1 U px 15 -14.478065 -1.296294 1 U px - 72 1.051476 8.498339 1 U fyyz 67 1.051476 8.498339 1 U fxxz - 74 1.051476 8.498339 1 U fzzz 73 -0.575231 8.233203 1 U fyzz - 66 -0.575231 8.233203 1 U fxxy 71 -0.575231 8.233203 1 U fyyy + 91 26.906017 0.000000 1 U pz 16 -2.602989 -19.992255 1 U py + 141 -11.939553 0.000000 1 U fxxz 146 -11.939553 0.000000 1 U fyyz + 148 -11.939553 0.000000 1 U fzzz 66 1.155077 8.871569 1 U fxxy + 73 1.155077 8.871569 1 U fyzz 71 1.155077 8.871569 1 U fyyy + 15 6.913762 2.602989 1 U px 90 -3.485279 5.343918 1 U py - Vector 115 Occ=0.000000D+00 E= 6.481619D-01 - MO Center= -4.0D-08, 2.3D-10, 4.4D-10, r^2= 1.8D+00 + Vector 115 Occ=0.000000D+00 E= 6.481622D-01 + MO Center= 1.7D-09, 2.0D-11, -2.0D-11, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 29.720006 1 U py 91 29.720006 0.000000 1 U pz - 15 -29.720006 0.000000 1 U px 66 0.000000 -12.007585 1 U fxxy - 71 0.000000 -12.007585 1 U fyyy 73 0.000000 -12.007585 1 U fyzz - 141 -12.007585 0.000000 1 U fxxz 148 -12.007585 0.000000 1 U fzzz - 146 -12.007585 0.000000 1 U fyyz 68 12.007585 0.000000 1 U fxyy + 15 29.708146 0.000000 1 U px 16 0.000000 -29.708146 1 U py + 91 -29.708146 0.000000 1 U pz 70 -12.002794 0.000000 1 U fxzz + 68 -12.002794 0.000000 1 U fxyy 65 -12.002794 0.000000 1 U fxxx + 73 0.000000 12.002794 1 U fyzz 66 0.000000 12.002794 1 U fxxy + 71 0.000000 12.002794 1 U fyyy 141 12.002794 0.000000 1 U fxxz --------------------------------------------- @@ -11262,7 +11266,7 @@ task sodft energy = 0.0929 (Exact = 0.0000) - Task times cpu: 16.4s wall: 16.5s + Task times cpu: 8.7s wall: 10.0s NWChem Input Module @@ -11374,44 +11378,44 @@ task sodft energy Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 U 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - Time prior to 1st pass: 137.8 + Time prior to 1st pass: 76.4 - Grid_pts file = ./u_sodft_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/u_sodft_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 68 Max. recs in file = 560267 + Max. records in memory = 18 Max. recs in file = 111194 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.26 12258450 - Stack Space remaining (MW): 13.06 13061188 + Heap Space remaining (MW): 16.15 16149700 + Stack Space remaining (MW): 16.34 16337988 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -43.7513651828 -4.38D+01 6.94D-02 7.27D+00 146.0 + d= 0,ls=0.0,diis 1 -43.7513651872 -4.38D+01 6.94D-02 7.27D+00 78.6 6.94D-02 7.27D+00 - d= 0,ls=0.0,diis 2 -44.6336633300 -8.82D-01 6.75D-03 3.46D-02 159.2 + d= 0,ls=0.0,diis 2 -44.6336633373 -8.82D-01 6.75D-03 3.46D-02 82.1 6.75D-03 3.46D-02 - d= 0,ls=0.0,diis 3 -44.6386687700 -5.01D-03 3.76D-04 1.46D-04 172.4 + d= 0,ls=0.0,diis 3 -44.6386687782 -5.01D-03 3.76D-04 1.46D-04 85.6 3.76D-04 1.46D-04 - d= 0,ls=0.0,diis 4 -44.6386953311 -2.66D-05 4.19D-05 3.08D-07 187.5 - 4.19D-05 3.08D-07 - d= 0,ls=0.0,diis 5 -44.6386979466 -2.62D-06 2.92D-05 4.61D-08 203.4 - 2.92D-05 4.61D-08 - d= 0,ls=0.0,diis 6 -44.6386979506 -4.01D-09 2.59D-05 1.02D-08 219.3 - 2.59D-05 1.02D-08 - d= 0,ls=0.0,diis 7 -44.6386979518 -1.15D-09 9.64D-08 1.14D-13 235.1 - 9.64D-08 1.14D-13 + d= 0,ls=0.0,diis 4 -44.6386953397 -2.66D-05 1.86D-05 2.80D-07 89.1 + 1.86D-05 2.80D-07 + d= 0,ls=0.0,diis 5 -44.6386979483 -2.61D-06 2.26D-05 2.63D-08 93.1 + 2.26D-05 2.63D-08 + d= 0,ls=0.0,diis 6 -44.6386979509 -2.56D-09 2.28D-05 6.70D-09 97.3 + 2.28D-05 6.70D-09 + d= 0,ls=0.0,diis 7 -44.6386979518 -8.81D-10 2.69D-07 1.11D-12 101.5 + 2.69D-07 1.11D-12 Total DFT energy = -44.638697951764 - One electron energy = -58.809429843684 - Coulomb energy = 17.951277620804 - Exchange-Corr. energy = -3.780545728884 + One electron energy = -58.809429845410 + Coulomb energy = 17.951277622979 + Exchange-Corr. energy = -3.780545729333 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 7.999999999999 - Total iterative time = 112.9s + Total iterative time = 29.2s @@ -11419,1140 +11423,1141 @@ task sodft energy ------------------------------------ Vector 2 Occ=1.000000D+00 E=-4.481072D+00 - MO Center= -6.7D-09, 1.6D-09, 3.4D-09, r^2= 3.1D-01 + MO Center= 2.8D-12, -3.7D-14, -3.1D-12, r^2= 3.8D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 76 -0.914904 -0.201345 1 U s 2 0.914871 0.201342 1 U s - 75 -0.623465 -0.137207 1 U s 1 0.623442 0.137205 1 U s - 77 -0.238251 -0.052432 1 U s 3 0.238243 0.052432 1 U s + 76 1.324041 -0.000393 1 U s 75 0.902272 -0.000268 1 U s + 77 0.344795 -0.000102 1 U s Vector 3 Occ=1.000000D+00 E=-3.766927D+00 - MO Center= -1.4D-09, 3.6D-10, -3.8D-10, r^2= 2.3D-01 + MO Center= 1.5D-10, -1.4D-11, -1.4D-11, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 -0.019773 -0.740167 1 U py 17 -0.740167 0.019773 1 U pz - 89 -0.740167 0.019773 1 U px 84 0.017013 0.636874 1 U py - 11 0.636874 -0.017013 1 U pz 83 0.636874 -0.017013 1 U px - 140 0.007830 0.293095 1 U fxxy 147 0.007830 0.293095 1 U fyzz - 67 0.293095 -0.007830 1 U fxxz 72 0.293095 -0.007830 1 U fyyz + 15 -0.749194 0.000000 1 U px 16 0.000000 0.749194 1 U py + 91 0.749194 0.000000 1 U pz 9 0.644642 0.000000 1 U px + 85 -0.644642 0.000000 1 U pz 10 0.000000 -0.644642 1 U py + 65 0.296670 0.000000 1 U fxxx 71 0.000000 -0.296670 1 U fyyy + 148 -0.296670 0.000000 1 U fzzz 70 0.296670 0.000000 1 U fxzz Vector 4 Occ=1.000000D+00 E=-3.766927D+00 - MO Center= 5.4D-09, 3.6D-10, -6.7D-10, r^2= 2.3D-01 + MO Center= -3.4D-13, -7.0D-13, 7.7D-12, r^2= 1.2D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 0.740431 1 U py 91 0.740431 0.000000 1 U pz - 15 -0.740431 0.000000 1 U px 10 0.000000 -0.637101 1 U py - 85 -0.637101 0.000000 1 U pz 9 0.637101 0.000000 1 U px - 66 0.000000 -0.293200 1 U fxxy 73 0.000000 -0.293200 1 U fyzz - 141 -0.293200 0.000000 1 U fxxz 146 -0.293200 0.000000 1 U fyyz + 17 0.168170 0.730076 1 U pz 90 -0.730076 0.168170 1 U py + 89 0.168170 0.730076 1 U px 11 -0.144701 -0.628192 1 U pz + 83 -0.144701 -0.628192 1 U px 84 0.628192 -0.144701 1 U py + 74 -0.066593 -0.289099 1 U fzzz 145 0.289099 -0.066593 1 U fyyy + 139 -0.066593 -0.289099 1 U fxxx 67 -0.066593 -0.289099 1 U fxxz Vector 5 Occ=1.000000D+00 E=-3.095395D+00 - MO Center= -8.0D-10, 6.6D-10, 6.5D-10, r^2= 1.9D-01 + MO Center= -2.2D-12, -7.1D-13, -3.3D-12, r^2= 8.4D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 84 -0.209274 0.361746 1 U py 85 -0.394888 0.000000 1 U pz - 87 -0.141962 0.245393 1 U py 9 -0.219201 0.156839 1 U px - 88 -0.267874 0.000000 1 U pz 11 -0.198535 -0.165447 1 U pz - 10 -0.156839 0.175687 1 U py 90 -0.096973 0.167625 1 U py - 91 -0.182982 0.000000 1 U pz 12 -0.148696 0.106392 1 U px + 10 -0.183644 0.356202 1 U py 83 -0.201738 -0.335554 1 U px + 85 -0.354238 0.000000 1 U pz 13 -0.124576 0.241632 1 U py + 86 -0.136850 -0.227625 1 U px 88 -0.240299 0.000000 1 U pz + 84 -0.206100 0.074854 1 U py 16 -0.085097 0.165056 1 U py + 9 0.001964 0.183644 1 U px 89 -0.093481 -0.155488 1 U px Vector 6 Occ=1.000000D+00 E=-3.095395D+00 - MO Center= -1.1D-09, 2.3D-10, 8.6D-10, r^2= 2.0D-01 + MO Center= 3.3D-11, 5.7D-12, 1.8D-11, r^2= 3.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 10 0.072361 -0.410092 1 U py 11 -0.300337 -0.256412 1 U pz - 13 0.049087 -0.278189 1 U py 83 0.064413 0.264095 1 U px - 14 -0.203736 -0.173939 1 U pz 85 0.258671 0.000000 1 U pz - 84 0.007683 0.235925 1 U py 16 0.033531 -0.190028 1 U py - 86 0.043695 0.179150 1 U px 17 -0.139170 -0.118816 1 U pz + 9 -0.375040 0.130419 1 U px 84 -0.068550 0.380641 1 U py + 11 -0.244161 -0.232859 1 U pz 12 -0.254411 0.088470 1 U px + 87 -0.046501 0.258210 1 U py 10 -0.130419 -0.188492 1 U py + 14 -0.165628 -0.157961 1 U pz 83 -0.136480 0.164310 1 U px + 85 -0.186548 0.000000 1 U pz 15 -0.173785 0.060433 1 U px Vector 7 Occ=1.000000D+00 E=-3.095395D+00 - MO Center= 3.6D-10, 4.6D-11, -9.8D-10, r^2= 2.8D-01 + MO Center= -1.4D-12, -3.3D-12, -1.3D-12, r^2= 8.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 83 0.357236 0.151194 1 U px 11 -0.220203 -0.311300 1 U pz - 9 0.336410 0.063007 1 U px 10 -0.063007 0.302496 1 U py - 86 0.242333 0.102564 1 U px 14 -0.149376 -0.211172 1 U pz - 12 0.228206 0.042741 1 U px 84 -0.160106 -0.137033 1 U py - 13 -0.042741 0.205200 1 U py 89 0.165535 0.070060 1 U px + 85 0.414631 0.000000 1 U pz 83 -0.312091 -0.211315 1 U px + 10 -0.163992 -0.301258 1 U py 88 0.281267 0.000000 1 U pz + 86 -0.211709 -0.143347 1 U px 13 -0.111245 -0.204360 1 U py + 84 -0.043117 0.199817 1 U py 11 0.112274 0.168197 1 U pz + 9 0.113373 0.163992 1 U px 91 0.192130 0.000000 1 U pz Vector 8 Occ=1.000000D+00 E=-3.095395D+00 - MO Center= 3.1D-10, -8.0D-10, 5.5D-10, r^2= 2.6D-01 + MO Center= -8.7D-12, -8.0D-12, -8.2D-12, r^2= 3.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 9 -0.330164 -0.205926 1 U px 85 -0.381275 0.000000 1 U pz - 83 0.244514 0.238011 1 U px 84 0.207717 -0.226791 1 U py - 12 -0.223969 -0.139691 1 U px 88 -0.258640 0.000000 1 U pz - 86 0.165867 0.161456 1 U px 10 0.205926 0.051111 1 U py - 87 0.140906 -0.153845 1 U py 15 -0.152991 -0.095422 1 U px + 11 0.244593 0.349214 1 U pz 9 -0.354852 -0.110939 1 U px + 84 0.352309 -0.076116 1 U py 14 0.165921 0.236891 1 U pz + 12 -0.240716 -0.075256 1 U px 87 0.238991 -0.051634 1 U py + 17 0.113339 0.161818 1 U pz 10 0.110939 -0.162071 1 U py + 85 -0.192781 0.000000 1 U pz 15 -0.164430 -0.051407 1 U px Vector 9 Occ=0.000000D+00 E=-2.658693D+00 - MO Center= -3.9D-10, 7.9D-10, 8.3D-10, r^2= 2.0D-01 + MO Center= -4.7D-12, -1.1D-11, -1.2D-11, r^2= 1.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 127 0.275335 -1.299231 1 U fyzz 52 1.273328 0.326100 1 U fyyz - 124 -0.856544 -0.185554 1 U fxzz 122 0.778834 0.337849 1 U fxyy - 54 -0.538944 -0.115222 1 U fzzz 125 -0.165987 0.513040 1 U fyyy - 47 0.343503 0.019567 1 U fxxz 48 0.057594 0.334767 1 U fxyy - 46 -0.334767 -0.041367 1 U fxxy 120 0.222627 -0.239890 1 U fxxy + 120 -0.732378 0.501487 1 U fxxy 122 -0.780004 -0.422931 1 U fxyy + 47 0.039765 0.876154 1 U fxxz 52 -0.875316 0.052187 1 U fyyz + 127 0.454320 0.740003 1 U fyzz 124 0.374065 -0.783468 1 U fxzz + 48 -0.141438 -0.435077 1 U fxyy 126 0.322734 0.310147 1 U fyyz + 46 0.435077 0.052199 1 U fxxy 119 0.135313 0.402133 1 U fxxx Vector 10 Occ=0.000000D+00 E=-2.658693D+00 - MO Center= -1.3D-09, 2.0D-10, 4.2D-10, r^2= 1.1D-01 + MO Center= -1.5D-11, -1.1D-11, -7.9D-12, r^2= 1.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 53 0.000789 1.323315 1 U fyzz 126 -1.313836 0.059946 1 U fyyz - 50 -0.868264 -0.000789 1 U fxzz 48 0.839826 -0.176682 1 U fxyy - 128 0.547895 0.000000 1 U fzzz 51 -0.059157 -0.538416 1 U fyyy - 122 -0.120634 0.319749 1 U fxyy 46 0.176682 0.291932 1 U fxxy - 120 0.339401 0.023644 1 U fxxy 121 -0.329848 -0.059946 1 U fxxz + 48 0.245559 -0.852313 1 U fxyy 126 -0.626907 0.609403 1 U fyyz + 46 0.852313 -0.149191 1 U fxxy 53 0.243974 0.803540 1 U fyzz + 121 -0.557341 -0.609403 1 U fxxz 50 -0.775457 -0.243974 1 U fxzz + 122 0.238823 0.460734 1 U fxyy 52 0.003519 0.507829 1 U fyyz + 120 0.304016 -0.384491 1 U fxxy 127 0.422406 0.202734 1 U fyzz Vector 11 Occ=0.000000D+00 E=-2.658693D+00 - MO Center= -2.8D-09, 4.6D-10, -3.4D-11, r^2= 1.3D-01 + MO Center= -7.6D-12, -9.9D-12, -1.0D-11, r^2= 1.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 46 -0.077957 1.072441 1 U fxxy 47 -0.219895 0.952561 1 U fxxz - 48 0.919601 0.077957 1 U fxyy 124 0.158391 -0.852572 1 U fxzz - 121 0.837834 0.028249 1 U fxxz 120 -0.701627 -0.089227 1 U fxxy - 50 0.513105 0.001698 1 U fxzz 45 -0.477569 -0.026551 1 U fxxx - 119 -0.077280 0.413547 1 U fxxx 127 0.401659 -0.095284 1 U fyzz + 124 -0.732373 -0.626895 1 U fxzz 47 0.531343 0.790586 1 U fxxz + 127 0.253630 -0.761750 1 U fyzz 48 0.782033 0.033097 1 U fxyy + 126 -0.773146 -0.030953 1 U fyyz 120 -0.744703 0.158661 1 U fxxy + 52 0.589249 -0.130192 1 U fyyz 46 -0.033097 0.587219 1 U fxxy + 53 -0.014941 0.579165 1 U fyzz 122 0.214869 -0.524572 1 U fxyy Vector 12 Occ=0.000000D+00 E=-2.658693D+00 - MO Center= -2.1D-09, 1.2D-10, 4.1D-10, r^2= 1.0D-01 + MO Center= -9.3D-12, -4.1D-12, -8.8D-12, r^2= 1.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 120 -1.074085 0.035843 1 U fxxy 121 -0.961471 0.177391 1 U fxxz - 122 -0.044094 -0.925347 1 U fxyy 50 -0.863928 0.117892 1 U fxzz - 47 -0.007069 0.833857 1 U fxxz 46 -0.060604 -0.699407 1 U fxxy - 124 0.022514 -0.505610 1 U fxzz 119 0.007194 0.476986 1 U fxxx - 53 -0.117892 0.406778 1 U fyzz 45 0.415219 -0.059499 1 U fxxx + 50 -1.011475 0.159679 1 U fxzz 121 -0.933628 0.389767 1 U fxxz + 53 -0.159679 0.814701 1 U fyzz 46 -0.530586 -0.581160 1 U fxxy + 122 -0.632553 -0.357828 1 U fxyy 52 -0.622082 -0.357378 1 U fyyz + 126 -0.436004 -0.389767 1 U fyyz 120 -0.259636 0.480983 1 U fxxy + 48 -0.124616 0.530586 1 U fxyy 127 -0.276768 0.459993 1 U fyzz Vector 13 Occ=0.000000D+00 E=-2.658693D+00 - MO Center= -1.3D-09, 9.8D-10, 3.9D-10, r^2= 1.1D-01 + MO Center= -1.4D-11, -1.5D-11, -1.3D-11, r^2= 2.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 1.176223 -1.499030 1 U fxyz 123 -1.464178 0.803751 1 U fxyz - 122 0.602110 0.452135 1 U fxyy 120 0.384311 -0.630208 1 U fxxy - 124 -0.410199 -0.520251 1 U fxzz 121 0.280077 0.564078 1 U fxxz - 126 -0.259185 -0.564078 1 U fyyz 47 0.374328 0.475132 1 U fxxz - 50 0.282531 0.518467 1 U fxzz 127 -0.248956 0.522593 1 U fyzz + 49 2.210466 -0.340087 1 U fxyz 123 -0.937348 -0.845453 1 U fxyz + 122 0.111463 0.741729 1 U fxyy 120 0.740932 -0.116336 1 U fxxy + 124 -0.103462 -0.737128 1 U fxzz 127 -0.733940 0.122955 1 U fyzz + 47 0.105669 0.734797 1 U fxxz 52 -0.120288 -0.732407 1 U fyyz + 121 -0.286664 0.317566 1 U fxxz 126 0.284794 -0.317566 1 U fyyz Vector 14 Occ=0.000000D+00 E=-2.658693D+00 - MO Center= -2.3D-09, 7.6D-10, 6.4D-10, r^2= 1.6D-01 + MO Center= -7.7D-12, -5.0D-12, -4.4D-12, r^2= 1.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 1.834776 -0.514891 1 U fxyz 49 1.302017 -1.046131 1 U fxyz - 48 0.189776 0.728923 1 U fxyy 46 -0.728923 0.116134 1 U fxxy - 50 -0.324250 -0.578069 1 U fxzz 47 0.414326 0.473916 1 U fxxz - 52 -0.421636 -0.453099 1 U fyyz 121 -0.295433 -0.527784 1 U fxxz - 124 -0.371545 -0.459684 1 U fxzz 53 0.578069 -0.029682 1 U fyzz + 123 2.235662 0.060217 1 U fxyz 49 0.823934 -0.956312 1 U fxyz + 46 -0.750064 -0.022400 1 U fxxy 48 -0.017454 0.750064 1 U fxyy + 53 0.743837 0.030005 1 U fyzz 50 0.010223 -0.743837 1 U fxzz + 126 -0.027595 0.741761 1 U fyyz 121 0.012758 -0.741761 1 U fxxz + 47 0.324478 0.279279 1 U fxxz 52 -0.322229 -0.279279 1 U fyyz Vector 15 Occ=0.000000D+00 E=-2.387632D+00 - MO Center= -1.6D-09, 4.5D-10, 1.6D-09, r^2= 2.0D-01 + MO Center= -4.3D-13, -1.6D-13, -1.5D-13, r^2= 2.7D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 52 -0.974456 0.077211 1 U fyyz 127 -0.119377 -0.963744 1 U fyzz - 124 -0.787287 0.026588 1 U fxzz 120 -0.053359 -0.780803 1 U fxxy - 47 -0.776575 0.068754 1 U fxxz 122 -0.770091 0.095525 1 U fxyy - 54 0.583677 -0.048655 1 U fzzz 125 0.057579 0.581515 1 U fyyy - 119 0.519126 -0.040704 1 U fxxx 53 0.012498 0.205942 1 U fyzz + 52 0.020577 -0.862246 1 U fyyz 120 0.862272 0.016611 1 U fxxy + 127 0.861999 0.018274 1 U fyzz 122 0.014308 -0.862025 1 U fxyy + 124 0.014563 -0.860062 1 U fxzz 47 0.012260 -0.859816 1 U fxxz + 125 -0.574757 -0.011628 1 U fyyy 54 -0.010946 0.574020 1 U fzzz + 119 -0.009624 0.574029 1 U fxxx Vector 16 Occ=0.000000D+00 E=-2.387632D+00 - MO Center= -4.3D-09, 4.1D-10, 3.0D-10, r^2= 1.6D-01 + MO Center= -2.9D-11, -9.8D-12, -9.8D-12, r^2= 1.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 126 0.975421 -0.003916 1 U fyyz 53 -0.038767 0.968010 1 U fyzz - 50 -0.788385 0.038767 1 U fxzz 46 0.011407 0.783698 1 U fxxy - 121 0.780973 0.003916 1 U fxxz 48 -0.776286 -0.031276 1 U fxyy - 128 -0.585465 0.000000 1 U fzzz 51 0.009120 -0.583903 1 U fyyy - 45 0.521557 -0.002497 1 U fxxx 127 0.004525 0.204714 1 U fyzz + 126 0.862473 -0.003912 1 U fyyz 53 0.001683 0.862088 1 U fyzz + 46 0.000761 0.861916 1 U fxxy 48 -0.861531 -0.001467 1 U fxyy + 50 -0.860851 -0.001683 1 U fxzz 121 0.860466 0.003912 1 U fxxz + 51 -0.000815 -0.574668 1 U fyyy 128 -0.574313 0.000000 1 U fzzz + 45 0.574127 0.001050 1 U fxxx Vector 17 Occ=0.000000D+00 E=-2.387632D+00 - MO Center= -7.4D-10, 2.2D-10, 6.1D-10, r^2= 9.3D-02 + MO Center= -2.3D-11, -2.3D-11, -3.0D-11, r^2= 1.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 122 -0.829123 0.504497 1 U fxyy 120 -0.501778 -0.827428 1 U fxxy - 52 0.289618 -0.792976 1 U fyyz 127 0.790258 0.287923 1 U fyzz - 53 -0.696281 -0.323030 1 U fyzz 126 -0.305223 0.695159 1 U fyyz - 50 -0.274743 0.696281 1 U fxzz 121 0.256935 -0.695159 1 U fxxz - 47 0.475490 0.418213 1 U fxxz 124 0.477185 0.415495 1 U fxzz + 121 -0.850405 0.435152 1 U fxxz 50 0.849656 -0.434977 1 U fxzz + 127 0.295731 -0.892675 1 U fyzz 52 -0.891991 -0.295993 1 U fyyz + 120 -0.460107 0.675384 1 U fxxy 122 0.674700 0.460369 1 U fxyy + 46 -0.000921 0.688501 1 U fxxy 48 -0.687751 -0.001096 1 U fxyy + 126 0.161268 -0.435152 1 U fyyz 53 0.434977 0.160519 1 U fyzz Vector 18 Occ=0.000000D+00 E=-2.387632D+00 - MO Center= -1.8D-09, -8.1D-13, -1.1D-09, r^2= 1.6D-01 + MO Center= -1.5D-11, -1.0D-11, -6.0D-12, r^2= 1.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 48 0.955127 0.088629 1 U fxyy 46 0.082109 -0.950826 1 U fxxy - 126 0.605648 0.592186 1 U fyyz 53 -0.585667 0.601347 1 U fyzz - 127 -0.488723 0.599239 1 U fyzz 52 0.583043 0.495017 1 U fyyz - 124 -0.556191 -0.511705 1 U fxzz 47 -0.539995 -0.517999 1 U fxxz - 121 0.237721 -0.592186 1 U fxxz 50 -0.242022 0.585667 1 U fxzz + 47 -0.471031 -0.841174 1 U fxxz 124 -0.470624 -0.841048 1 U fxzz + 53 -0.286669 0.876775 1 U fyzz 126 0.876512 0.286050 1 U fyyz + 46 0.000459 -0.799912 1 U fxxy 48 0.799648 -0.000161 1 U fxyy + 120 -0.391358 0.592442 1 U fxxy 122 0.592035 0.391231 1 U fxyy + 52 -0.122226 0.447771 1 U fyyz 127 -0.447644 -0.122633 1 U fyzz Vector 19 Occ=0.000000D+00 E=-2.387632D+00 - MO Center= -4.6D-10, 5.8D-10, 3.3D-10, r^2= 6.9D-02 + MO Center= -3.4D-12, -8.3D-12, -1.1D-11, r^2= 1.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 122 0.375780 -1.077031 1 U fxyy 120 1.083214 0.280519 1 U fxxy - 47 0.277497 0.952230 1 U fxxz 124 0.182236 0.946047 1 U fxzz - 53 -0.555999 0.305972 1 U fyzz 50 0.286407 0.555999 1 U fxzz - 52 -0.550118 0.114613 1 U fyyz 126 0.289217 0.475284 1 U fyyz - 121 -0.269651 -0.475284 1 U fxxz 127 -0.120796 -0.454857 1 U fyzz + 127 -0.866022 0.487574 1 U fyzz 52 0.480763 0.869448 1 U fyyz + 50 0.900433 0.144710 1 U fxzz 121 -0.894787 -0.153233 1 U fxxz + 120 0.296730 -0.662362 1 U fxxy 122 -0.655551 -0.300156 1 U fxyy + 48 -0.692112 0.011351 1 U fxyy 46 0.002828 0.686466 1 U fxxy + 47 0.173872 -0.567044 1 U fxxz 124 0.167061 -0.563618 1 U fxzz Vector 20 Occ=0.000000D+00 E=-2.387632D+00 - MO Center= -3.4D-09, 1.9D-09, 2.0D-09, r^2= 1.9D-01 + MO Center= -1.1D-11, -7.0D-12, -3.8D-12, r^2= 1.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 48 -1.145581 0.094658 1 U fxyy 46 0.000517 1.129256 1 U fxxy - 121 -0.854620 -0.501521 1 U fxxz 50 0.870946 0.407380 1 U fxzz - 127 -0.431803 0.452888 1 U fyzz 124 -0.459754 -0.414287 1 U fxzz - 126 -0.254216 0.501521 1 U fyyz 52 0.377794 0.394810 1 U fyyz - 47 -0.384660 -0.377294 1 U fxxz 53 -0.407380 -0.237891 1 U fyzz + 53 -0.560165 -0.840687 1 U fyzz 126 -0.836125 0.566127 1 U fyyz + 124 -0.866790 -0.231861 1 U fxzz 47 -0.865549 -0.221631 1 U fxxz + 46 -0.008189 0.751759 1 U fxxy 48 -0.747197 -0.002227 1 U fxyy + 122 0.613518 0.285812 1 U fxyy 120 -0.275582 0.612276 1 U fxxy + 121 0.088895 -0.566127 1 U fxxz 50 -0.093457 0.560165 1 U fxzz Vector 21 Occ=0.000000D+00 E=-2.387632D+00 - MO Center= -1.3D-09, 2.2D-10, 2.8D-10, r^2= 8.1D-02 + MO Center= -2.0D-11, -1.8D-11, -1.8D-11, r^2= 2.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 2.885686 0.370565 1 U fxyz 46 0.735078 0.144254 1 U fxxy - 121 -0.159674 0.731814 1 U fxxz 126 0.044011 -0.731814 1 U fyyz - 53 -0.711029 -0.141272 1 U fyzz 50 -0.025608 0.711029 1 U fxzz - 48 0.041029 -0.707765 1 U fxyy 49 -0.242851 -0.039284 1 U fxyz + 49 -2.222829 -1.798077 1 U fxyz 122 -0.455687 0.552964 1 U fxyy + 124 0.452952 -0.553935 1 U fxzz 127 -0.560011 -0.444551 1 U fyzz + 52 0.454488 -0.551404 1 U fyyz 47 -0.446086 0.557479 1 U fxxz + 120 0.558451 0.443351 1 U fxxy 123 0.594958 0.274678 1 U fxyz + 46 0.155471 0.068931 1 U fxxy 121 -0.077385 0.149249 1 U fxxz Vector 22 Occ=0.000000D+00 E=-2.387632D+00 - MO Center= -5.0D-09, 1.6D-09, 1.6D-09, r^2= 3.1D-01 + MO Center= -7.7D-12, -8.2D-12, -8.5D-12, r^2= 9.2D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 -2.882307 -0.395123 1 U fxyz 47 -0.035348 0.750784 1 U fxxz - 120 0.747321 0.050569 1 U fxxy 52 0.149306 -0.720550 1 U fyyz - 127 -0.720604 -0.048255 1 U fyzz 122 -0.146992 0.693833 1 U fxyy - 124 0.162214 -0.690370 1 U fxzz 123 -0.244510 -0.025162 1 U fxyz + 123 -2.858153 0.070941 1 U fxyz 48 0.024261 0.716013 1 U fxyy + 50 -0.021431 -0.715097 1 U fxzz 53 0.715097 -0.011274 1 U fyzz + 126 0.024197 0.713979 1 U fyyz 121 -0.014040 -0.713979 1 U fxxz + 46 -0.713063 0.011210 1 U fxxy 49 -0.639105 -0.144806 1 U fxyz + 120 0.165318 0.040044 1 U fxxy 47 -0.029615 0.165315 1 U fxxz Vector 23 Occ=0.000000D+00 E=-2.003256D+00 - MO Center= 1.2D-09, -6.6D-10, -7.4D-11, r^2= 4.5D-01 + MO Center= 7.6D-11, 5.8D-11, 8.2D-11, r^2= 5.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 -0.342767 -0.217219 1 U dxz 105 0.395108 -0.080400 1 U dyz - 31 -0.336518 0.118815 1 U dyz 28 -0.322814 0.051100 1 U dxy - 23 -0.253905 -0.160905 1 U dxz 99 0.292677 -0.059556 1 U dyz - 25 -0.249276 0.088013 1 U dyz 102 -0.119299 -0.223952 1 U dxy - 30 0.043833 0.239308 1 U dyy 22 -0.239125 0.037852 1 U dxy + 29 -0.464307 -0.019441 1 U dxz 31 -0.273124 0.253818 1 U dyz + 23 -0.343936 -0.014401 1 U dxz 102 -0.253683 -0.210489 1 U dxy + 105 0.183023 -0.225774 1 U dyz 28 -0.223385 0.171080 1 U dxy + 25 -0.202317 0.188016 1 U dyz 106 0.239375 0.097522 1 U dzz + 96 -0.187916 -0.155920 1 U dxy 101 -0.224932 0.078081 1 U dxx Vector 24 Occ=0.000000D+00 E=-2.003256D+00 - MO Center= 1.2D-09, -6.4D-10, -1.0D-09, r^2= 4.2D-01 + MO Center= 5.1D-11, 5.2D-11, 5.2D-11, r^2= 4.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 103 -0.420651 -0.049544 1 U dxz 31 -0.277119 -0.273629 1 U dyz - 102 -0.254839 -0.209537 1 U dxy 105 -0.187919 -0.270338 1 U dyz - 97 -0.311598 -0.036700 1 U dxz 25 -0.205276 -0.202691 1 U dyz - 28 0.237463 -0.150313 1 U dxy 96 -0.188773 -0.155215 1 U dxy - 99 -0.139201 -0.200253 1 U dyz 104 0.161055 -0.177319 1 U dyy + 103 -0.445928 0.079110 1 U dxz 105 -0.312216 -0.204046 1 U dyz + 28 0.233106 -0.241882 1 U dxy 97 -0.330322 0.058601 1 U dxz + 31 -0.222076 -0.196604 1 U dyz 102 -0.251490 -0.139672 1 U dxy + 99 -0.231274 -0.151147 1 U dyz 32 -0.216658 0.130442 1 U dzz + 22 0.172673 -0.179174 1 U dxy 27 0.229270 0.051332 1 U dxx Vector 25 Occ=0.000000D+00 E=-2.003256D+00 - MO Center= 5.1D-10, -2.5D-10, -7.6D-12, r^2= 2.4D-01 + MO Center= 9.7D-12, 4.6D-12, 6.4D-12, r^2= 5.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 102 -0.425466 -0.231504 1 U dxy 103 0.364243 -0.059860 1 U dxz - 96 -0.315164 -0.171487 1 U dxy 29 -0.081193 0.324379 1 U dxz - 105 -0.037191 0.322238 1 U dyz 97 0.269814 -0.044341 1 U dxz - 101 -0.104232 0.249948 1 U dxx 23 -0.060144 0.240284 1 U dxz - 99 -0.027549 0.238698 1 U dyz 32 0.228827 -0.007556 1 U dzz + 29 -0.442067 0.046268 1 U dxz 28 0.186724 -0.293880 1 U dxy + 102 0.226181 -0.248506 1 U dxy 31 0.272449 0.193561 1 U dyz + 23 -0.327462 0.034273 1 U dxz 105 -0.171065 0.235842 1 U dyz + 22 0.138316 -0.217692 1 U dxy 96 0.167544 -0.184082 1 U dxy + 25 0.201817 0.143380 1 U dyz 101 -0.230191 -0.059971 1 U dxx Vector 26 Occ=0.000000D+00 E=-2.003256D+00 - MO Center= 9.1D-10, -3.0D-10, -1.9D-10, r^2= 4.3D-01 + MO Center= 1.2D-12, 1.2D-11, 6.8D-12, r^2= 3.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 28 -0.467699 -0.074424 1 U dxy 29 0.216197 0.305670 1 U dxz - 22 -0.346449 -0.055129 1 U dxy 31 0.199951 -0.263527 1 U dyz - 103 -0.158523 0.272754 1 U dxz 23 0.160148 0.226426 1 U dxz - 27 0.077649 -0.246818 1 U dxx 25 0.148114 -0.195208 1 U dyz - 97 -0.117426 0.202043 1 U dxz 106 -0.159908 -0.168541 1 U dzz + 103 -0.127903 0.437681 1 U dxz 102 0.316407 -0.129709 1 U dxy + 97 -0.094744 0.324213 1 U dxz 105 -0.156081 -0.297383 1 U dyz + 28 -0.281600 0.169481 1 U dxy 31 0.256096 -0.130370 1 U dyz + 96 0.234379 -0.096082 1 U dxy 99 -0.115617 -0.220287 1 U dyz + 22 -0.208596 0.125543 1 U dxy 32 -0.141762 0.197920 1 U dzz Vector 27 Occ=0.000000D+00 E=-1.895106D+00 - MO Center= 1.8D-09, -1.2D-09, -9.9D-10, r^2= 4.7D-01 + MO Center= 2.6D-11, 6.6D-12, 1.6D-11, r^2= 3.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 0.164214 0.377393 1 U dyz 105 -0.167304 -0.368467 1 U dyz - 32 0.291927 -0.107176 1 U dzz 104 0.259668 -0.150860 1 U dyy - 30 -0.261891 0.129816 1 U dyy 106 -0.273165 0.095010 1 U dzz - 25 0.091003 0.209140 1 U dyz 99 -0.092715 -0.204194 1 U dyz - 103 -0.215387 0.047049 1 U dxz 102 0.137505 0.141943 1 U dxy + 29 0.401057 0.140392 1 U dxz 106 0.386229 0.051063 1 U dzz + 31 -0.038266 -0.371401 1 U dyz 101 -0.215171 -0.159885 1 U dxx + 28 -0.235659 0.107482 1 U dxy 30 -0.110675 -0.227691 1 U dyy + 105 0.219723 -0.113868 1 U dyz 23 0.222255 0.077801 1 U dxz + 100 0.214037 0.028298 1 U dzz 25 -0.021206 -0.205820 1 U dyz Vector 28 Occ=0.000000D+00 E=-1.895106D+00 - MO Center= 1.4D-09, -1.5D-10, -9.0D-10, r^2= 4.4D-01 + MO Center= 2.4D-11, 3.7D-11, 4.6D-11, r^2= 6.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 0.243306 -0.320967 1 U dyz 31 0.241125 -0.309185 1 U dyz - 30 -0.215455 -0.222023 1 U dyy 106 0.253655 0.172079 1 U dzz - 104 -0.222622 -0.184184 1 U dyy 32 0.243613 0.141777 1 U dzz - 28 -0.200740 0.109943 1 U dxy 29 0.198125 0.103032 1 U dxz - 99 0.134833 -0.177871 1 U dyz 25 0.133625 -0.171342 1 U dyz + 103 -0.360170 0.162317 1 U dxz 105 0.036095 -0.373710 1 U dyz + 32 0.366940 -0.063111 1 U dzz 102 0.255685 0.095850 1 U dxy + 104 0.104691 -0.247022 1 U dyy 31 0.238358 0.113532 1 U dyz + 27 -0.173146 0.180596 1 U dxx 30 -0.193794 -0.117484 1 U dyy + 97 -0.199596 0.089952 1 U dxz 99 0.020003 -0.207100 1 U dyz Vector 29 Occ=0.000000D+00 E=-1.895106D+00 - MO Center= 3.8D-09, -2.2D-10, -1.8D-10, r^2= 5.1D-01 + MO Center= 1.1D-11, 2.4D-11, 7.1D-12, r^2= 4.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 102 0.087519 0.382405 1 U dxy 101 -0.385286 0.051437 1 U dxx - 29 0.388168 -0.015355 1 U dxz 28 0.102959 0.275138 1 U dxy - 27 0.280858 -0.070356 1 U dxx 103 0.286579 -0.037754 1 U dxz - 96 0.048500 0.211918 1 U dxy 104 0.199364 -0.083922 1 U dyy - 95 -0.213515 0.028505 1 U dxx 23 0.215112 -0.008509 1 U dxz + 28 -0.162248 -0.334900 1 U dxy 29 0.113399 -0.341469 1 U dxz + 30 0.305489 -0.110610 1 U dyy 101 -0.025324 0.312200 1 U dxx + 102 0.282930 -0.062750 1 U dxy 105 0.058972 0.276078 1 U dyz + 106 0.147024 -0.199095 1 U dzz 27 -0.195351 0.133654 1 U dxx + 22 -0.089914 -0.185592 1 U dxy 23 0.062843 -0.189233 1 U dxz Vector 30 Occ=0.000000D+00 E=-1.895106D+00 - MO Center= 5.5D-09, -8.6D-10, -1.5D-09, r^2= 6.7D-01 + MO Center= 2.9D-11, 1.0D-11, 1.1D-11, r^2= 4.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 103 0.391761 -0.026155 1 U dxz 27 0.384788 0.008632 1 U dxx - 28 -0.043419 0.377814 1 U dxy 102 0.086142 -0.285043 1 U dxy - 29 -0.293616 0.011376 1 U dxz 101 0.289329 0.037383 1 U dxx - 97 0.217103 -0.014495 1 U dxz 21 0.213239 0.004783 1 U dxx - 22 -0.024062 0.209374 1 U dxy 30 -0.192982 -0.059100 1 U dyy + 103 0.313908 -0.228280 1 U dxz 102 0.355353 0.056739 1 U dxy + 27 0.293248 -0.133174 1 U dxx 104 0.024091 -0.315504 1 U dyy + 31 0.275655 -0.008557 1 U dyz 28 0.038067 0.272589 1 U dxy + 32 -0.176115 0.211152 1 U dzz 101 -0.062263 0.216285 1 U dxx + 97 0.173959 -0.126506 1 U dxz 96 0.196927 0.031443 1 U dxy Vector 31 Occ=0.000000D+00 E=-1.895106D+00 - MO Center= 1.7D-09, -4.1D-10, -1.8D-10, r^2= 2.4D-01 + MO Center= 2.5D-11, 1.4D-11, 3.1D-11, r^2= 4.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 -0.117392 0.468622 1 U dyz 103 -0.463690 -0.128099 1 U dxz - 28 -0.128179 0.453117 1 U dxy 102 0.149671 -0.399042 1 U dxy - 29 0.396140 0.123457 1 U dxz 31 -0.143133 0.376709 1 U dyz - 99 -0.065055 0.259697 1 U dyz 97 -0.256964 -0.070989 1 U dxz - 22 -0.071033 0.251105 1 U dxy 96 0.082943 -0.221138 1 U dxy + 31 0.088780 -0.590647 1 U dyz 102 -0.087285 0.590523 1 U dxy + 29 -0.590365 -0.087091 1 U dxz 25 0.049199 -0.327320 1 U dyz + 96 -0.048371 0.327251 1 U dxy 23 -0.327163 -0.048264 1 U dxz + 103 -0.149585 -0.150960 1 U dxz 28 -0.149162 0.150887 1 U dxy + 105 -0.149599 0.149299 1 U dyz Vector 32 Occ=0.000000D+00 E=-1.895106D+00 - MO Center= 2.1D-09, -7.2D-10, -9.4D-10, r^2= 3.1D-01 + MO Center= 1.6D-11, 1.1D-11, 4.7D-12, r^2= 2.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 0.459932 0.149675 1 U dxz 31 -0.159649 0.449154 1 U dyz - 102 0.144225 -0.451304 1 U dxy 28 0.097283 -0.418644 1 U dxy - 103 0.402091 0.117296 1 U dxz 105 0.086679 -0.385910 1 U dyz - 23 0.254882 0.082945 1 U dxz 25 -0.088473 0.248909 1 U dyz - 96 0.079925 -0.250100 1 U dxy 22 0.053911 -0.232001 1 U dxy + 105 -0.421626 0.423058 1 U dyz 28 -0.422419 0.421797 1 U dxy + 103 -0.421543 -0.422377 1 U dxz 99 -0.233653 0.234447 1 U dyz + 22 -0.234093 0.233748 1 U dxy 97 -0.233607 -0.234069 1 U dxz + 29 0.210351 0.030248 1 U dxz 102 0.032386 -0.209689 1 U dxy + 31 -0.030862 0.209087 1 U dyz Vector 33 Occ=0.000000D+00 E=-1.754542D+00 - MO Center= -3.2D-08, 7.9D-09, -1.7D-09, r^2= 1.2D+00 + MO Center= -2.4D-09, -1.7D-10, -1.3D-09, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 2 0.573353 -0.069600 1 U s 76 0.571539 -0.069388 1 U s - 1 0.540168 -0.065572 1 U s 75 0.538459 -0.065372 1 U s - 3 0.473007 -0.057419 1 U s 77 0.471510 -0.057244 1 U s - 27 -0.373310 0.045317 1 U dxx 32 -0.373310 0.045317 1 U dzz - 30 -0.373310 0.045317 1 U dyy 101 -0.372129 0.045178 1 U dxx + 2 0.576347 -0.576950 1 U s 1 0.542989 -0.543557 1 U s + 3 0.475475 -0.475972 1 U s 32 -0.375260 0.375653 1 U dzz + 30 -0.375260 0.375653 1 U dyy 27 -0.375260 0.375653 1 U dxx + 4 0.348600 -0.348965 1 U s 33 -0.192982 0.193184 1 U dxx + 38 -0.192982 0.193184 1 U dzz 36 -0.192982 0.193184 1 U dyy Vector 34 Occ=0.000000D+00 E=-1.754542D+00 - MO Center= -2.7D-08, 5.6D-09, 1.4D-08, r^2= 1.2D+00 + MO Center= -3.0D-12, -1.3D-15, 3.0D-12, r^2= 4.1D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 76 -0.570580 -0.089536 1 U s 2 0.568774 0.089261 1 U s - 75 -0.537555 -0.084354 1 U s 1 0.535854 0.084095 1 U s - 77 -0.470719 -0.073866 1 U s 3 0.469229 0.073639 1 U s - 101 0.371505 0.058297 1 U dxx 104 0.371505 0.058297 1 U dyy - 106 0.371505 0.058297 1 U dzz 27 -0.370329 -0.058118 1 U dxx + 76 0.815504 -0.000154 1 U s 75 0.768304 -0.000145 1 U s + 77 0.672775 -0.000127 1 U s 106 -0.530976 0.000100 1 U dzz + 104 -0.530976 0.000100 1 U dyy 101 -0.530976 0.000100 1 U dxx + 78 0.493253 -0.000093 1 U s 112 -0.273060 0.000051 1 U dzz + 107 -0.273060 0.000051 1 U dxx 110 -0.273060 0.000051 1 U dyy Vector 35 Occ=0.000000D+00 E=-1.544988D+00 - MO Center= 3.1D-08, 5.8D-10, 2.2D-09, r^2= 9.2D-01 + MO Center= 3.5D-09, 1.2D-10, 2.7D-10, r^2= 9.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 1.309972 0.000000 1 U px 16 0.000000 -1.309972 1 U py - 91 -1.309972 0.000000 1 U pz 9 -0.595979 0.000000 1 U px - 10 0.000000 0.595979 1 U py 85 0.595979 0.000000 1 U pz - 68 -0.456165 0.000000 1 U fxyy 70 -0.456165 0.000000 1 U fxzz - 66 0.000000 0.456165 1 U fxxy 141 0.456165 0.000000 1 U fxxz + 15 1.310403 0.000000 1 U px 91 -1.310403 0.000000 1 U pz + 16 0.000000 -1.310403 1 U py 10 0.000000 0.596173 1 U py + 9 -0.596173 0.000000 1 U px 85 0.596173 0.000000 1 U pz + 65 -0.456316 0.000000 1 U fxxx 148 0.456316 0.000000 1 U fzzz + 71 0.000000 0.456316 1 U fyyy 70 -0.456316 0.000000 1 U fxzz Vector 36 Occ=0.000000D+00 E=-1.544988D+00 - MO Center= -3.6D-10, 5.8D-10, -8.2D-09, r^2= 9.2D-01 + MO Center= -1.8D-11, 1.2D-10, 3.2D-09, r^2= 9.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 -1.309788 0.021958 1 U px 90 -0.021958 -1.309788 1 U py - 17 -1.309788 0.021958 1 U pz 83 0.595895 -0.009990 1 U px - 84 0.009990 0.595895 1 U py 11 0.595895 -0.009990 1 U pz - 142 0.456100 -0.007646 1 U fxyy 144 0.456100 -0.007646 1 U fxzz - 140 0.007646 0.456100 1 U fxxy 67 0.456100 -0.007646 1 U fxxz + 90 0.020834 -1.310237 1 U py 17 -1.310237 -0.020834 1 U pz + 89 -1.310237 -0.020834 1 U px 84 -0.009479 0.596097 1 U py + 83 0.596097 0.009479 1 U px 11 0.596097 0.009479 1 U pz + 145 -0.007255 0.456258 1 U fyyy 74 0.456258 0.007255 1 U fzzz + 139 0.456258 0.007255 1 U fxxx 147 -0.007255 0.456258 1 U fyzz Vector 37 Occ=0.000000D+00 E=-1.373624D+00 - MO Center= -3.3D-09, 3.8D-10, 3.4D-09, r^2= 7.4D-01 + MO Center= 3.2D-10, -6.4D-12, 1.8D-10, r^2= 1.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.191626 -0.663631 1 U py 17 -0.468700 -0.349405 1 U pz - 91 0.472240 0.000000 1 U pz 90 -0.162363 0.424714 1 U py - 10 -0.115911 0.401419 1 U py 11 0.283508 0.211349 1 U pz - 85 -0.285650 0.000000 1 U pz 84 0.098210 -0.256902 1 U py - 15 -0.191391 -0.191626 1 U px 89 0.043986 0.187042 1 U px + 89 0.458690 0.572814 1 U px 90 0.620019 -0.369274 1 U py + 83 -0.277448 -0.346478 1 U px 16 0.051813 -0.433660 1 U py + 84 -0.375031 0.223363 1 U py 10 -0.031340 0.262308 1 U py + 91 0.248424 0.000000 1 U pz 15 -0.185236 -0.051813 1 U px + 134 0.114296 0.142733 1 U fxzz 132 0.114296 0.142733 1 U fxyy Vector 38 Occ=0.000000D+00 E=-1.373624D+00 - MO Center= -2.6D-09, 8.1D-10, 6.1D-10, r^2= 4.8D-01 + MO Center= 1.2D-09, 8.5D-11, 5.2D-10, r^2= 9.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 -0.248303 0.634521 1 U py 91 -0.581918 0.000000 1 U pz - 17 -0.390676 -0.298173 1 U pz 16 -0.132192 0.446312 1 U py - 84 0.150194 -0.383811 1 U py 85 0.351992 0.000000 1 U pz - 11 0.236313 0.180360 1 U pz 10 0.079961 -0.269966 1 U py - 89 -0.243845 0.049870 1 U px 15 -0.135606 0.132192 1 U px + 16 0.308875 -0.740441 1 U py 15 -0.518305 -0.308875 1 U px + 10 -0.186829 0.447870 1 U py 90 -0.429647 0.109063 1 U py + 9 0.313507 0.186829 1 U px 84 0.259881 -0.065969 1 U py + 89 -0.106313 -0.245118 1 U px 91 0.222136 0.000000 1 U pz + 63 0.076965 -0.184502 1 U fyzz 56 0.076965 -0.184502 1 U fxxy Vector 39 Occ=0.000000D+00 E=-1.373624D+00 - MO Center= 9.6D-09, -5.4D-09, -2.0D-09, r^2= 1.9D+00 + MO Center= 7.1D-10, 4.1D-10, 2.8D-09, r^2= 8.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 0.785421 0.329129 1 U px 9 -0.475088 -0.199085 1 U px - 91 0.474799 0.000000 1 U pz 16 -0.329129 0.310621 1 U py - 17 -0.199091 -0.285365 1 U pz 85 -0.287198 0.000000 1 U pz - 89 0.185246 0.202524 1 U px 10 0.199085 -0.187890 1 U py - 55 0.195717 0.082015 1 U fxxx 60 0.195717 0.082015 1 U fxzz + 17 0.584333 0.681971 1 U pz 89 -0.422204 -0.342357 1 U px + 11 -0.353445 -0.412504 1 U pz 90 0.339614 -0.162129 1 U py + 83 0.255379 0.207081 1 U px 91 0.264012 0.000000 1 U pz + 84 -0.205422 0.098067 1 U py 62 0.145603 0.169932 1 U fyyz + 57 0.145603 0.169932 1 U fxxz 64 0.145603 0.169932 1 U fzzz Vector 40 Occ=0.000000D+00 E=-1.373624D+00 - MO Center= 2.4D-10, 3.1D-10, 2.4D-09, r^2= 3.5D-01 + MO Center= 2.7D-09, 4.9D-10, 2.8D-10, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 0.726920 0.450923 1 U px 83 -0.439702 -0.272755 1 U px - 90 0.082619 -0.470157 1 U py 17 -0.256763 -0.368303 1 U pz - 91 -0.344775 0.000000 1 U pz 84 -0.049975 0.284390 1 U py - 11 0.155312 0.222780 1 U pz 15 -0.265464 -0.032334 1 U px - 129 0.181140 0.112364 1 U fxxx 132 0.181140 0.112364 1 U fxyy + 91 0.851602 0.000000 1 U pz 15 0.701945 0.088731 1 U px + 85 -0.515108 0.000000 1 U pz 9 -0.424585 -0.053671 1 U px + 17 -0.154352 -0.177060 1 U pz 90 -0.174083 0.129537 1 U py + 136 0.212201 0.000000 1 U fyyz 131 0.212201 0.000000 1 U fxxz + 138 0.212201 0.000000 1 U fzzz 146 -0.188319 0.000000 1 U fyyz Vector 41 Occ=0.000000D+00 E=-1.084135D+00 - MO Center= -3.1D-08, 1.7D-08, 1.3D-08, r^2= 6.9D-01 + MO Center= 8.4D-09, 9.2D-09, 5.0D-09, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 1.246034 -1.038639 1 U fxyz 59 0.248892 -1.069412 1 U fxyz - 143 0.602811 -0.502477 1 U fxyz 123 -0.542183 0.451940 1 U fxyz - 136 0.353556 0.417141 1 U fyyz 63 0.416063 -0.353737 1 U fyzz - 131 -0.343728 -0.417141 1 U fxxz 60 -0.340632 -0.416063 1 U fxzz - 56 -0.412830 0.344450 1 U fxxy 58 0.341174 0.412830 1 U fxyy + 136 -0.683521 0.482586 1 U fyyz 63 0.192988 0.773599 1 U fyzz + 58 0.385203 -0.675806 1 U fxyy 60 -0.655435 -0.192988 1 U fxzz + 56 0.675806 0.027944 1 U fxxy 131 -0.388254 -0.482586 1 U fxxz + 146 -0.330672 0.233464 1 U fyyz 61 -0.289598 -0.267181 1 U fyyy + 73 0.093363 0.374249 1 U fyzz 68 0.186352 -0.326939 1 U fxyy Vector 42 Occ=0.000000D+00 E=-1.084135D+00 - MO Center= -2.4D-08, 1.6D-08, 8.3D-10, r^2= 7.3D-01 + MO Center= 9.0D-09, 5.2D-09, 7.9D-09, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 0.428297 -1.564588 1 U fxyz 133 -0.869865 0.670018 1 U fxyz - 69 0.207203 -0.756922 1 U fxyz 49 -0.186364 0.680795 1 U fxyz - 62 -0.526150 -0.148704 1 U fyyz 137 -0.149304 0.525255 1 U fyzz - 57 0.522127 0.139783 1 U fxxz 134 -0.519891 -0.137410 1 U fxzz - 130 0.142183 -0.518547 1 U fxxy 132 0.517206 0.139210 1 U fxyy + 131 0.638502 -0.489823 1 U fxxz 56 0.685641 0.341702 1 U fxxy + 60 0.738636 -0.195957 1 U fxzz 58 -0.003483 -0.685641 1 U fxyy + 63 0.195957 -0.642105 1 U fyzz 136 0.397054 0.489823 1 U fyyz + 141 0.308892 -0.236965 1 U fxxz 55 -0.245051 0.293866 1 U fxxx + 66 0.331697 0.165308 1 U fxxy 70 0.357335 -0.094799 1 U fxzz Vector 43 Occ=0.000000D+00 E=-1.084135D+00 - MO Center= -2.6D-08, 9.1D-09, 1.7D-08, r^2= 9.5D-01 + MO Center= 6.4D-10, 6.9D-09, 7.0D-09, r^2= 8.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 136 0.954143 -0.061939 1 U fyyz 63 -0.026138 -0.935900 1 U fyzz - 58 -0.708554 0.081263 1 U fxyy 60 0.653824 0.026138 1 U fxzz - 146 0.461599 -0.029965 1 U fyyz 73 -0.012645 -0.452773 1 U fyzz - 61 0.035800 0.415674 1 U fyyy 126 -0.415174 0.026951 1 U fyyz - 53 0.011373 0.407236 1 U fyzz 138 -0.397431 0.000000 1 U fzzz + 62 -0.777128 -0.637652 1 U fyyz 137 -0.571404 0.750910 1 U fyzz + 132 -0.584938 -0.531318 1 U fxyy 134 0.506284 0.332575 1 U fxzz + 72 -0.375956 -0.308481 1 U fyyz 147 -0.276432 0.363273 1 U fyzz + 135 0.292242 -0.340517 1 U fyyy 52 0.338149 0.277459 1 U fyyz + 127 0.248633 -0.326741 1 U fyzz 130 -0.305323 0.270640 1 U fxxy Vector 44 Occ=0.000000D+00 E=-1.084135D+00 - MO Center= -3.5D-09, 1.5D-08, 8.5D-09, r^2= 1.3D+00 + MO Center= 5.0D-09, 2.0D-10, 5.1D-09, r^2= 6.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 62 0.953005 0.020262 1 U fyyz 137 -0.015337 -0.939769 1 U fyzz - 132 0.701784 0.050942 1 U fxyy 134 -0.662075 0.055857 1 U fxzz - 72 0.461049 0.009802 1 U fyyz 147 -0.007420 -0.454645 1 U fyzz - 52 -0.414679 -0.008817 1 U fyyz 135 -0.017801 0.413697 1 U fyyy - 127 0.006674 0.408919 1 U fyzz 64 -0.400461 0.017798 1 U fzzz + 57 0.778024 0.680773 1 U fxxz 130 -0.661881 0.694357 1 U fxxy + 134 -0.656750 -0.526965 1 U fxzz 132 -0.447535 -0.480025 1 U fxyy + 67 0.376390 0.329342 1 U fxxz 129 0.368095 0.335663 1 U fxxx + 140 -0.320203 0.335914 1 U fxxy 47 -0.338539 -0.296222 1 U fxxz + 120 0.288002 -0.302133 1 U fxxy 144 -0.317721 -0.254934 1 U fxzz Vector 45 Occ=0.000000D+00 E=-1.084135D+00 - MO Center= -7.2D-08, 2.9D-09, 1.9D-08, r^2= 1.1D+00 + MO Center= 7.3D-09, 6.8D-09, 7.7D-09, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 57 -0.942015 -0.120255 1 U fxxz 130 0.161544 -0.919107 1 U fxxy - 134 0.725351 0.057168 1 U fxzz 132 0.670490 0.154181 1 U fxyy - 129 -0.465280 -0.070450 1 U fxxx 67 -0.455731 -0.058177 1 U fxxz - 140 0.078152 -0.444649 1 U fxxy 47 0.409896 0.052326 1 U fxxz - 120 -0.070292 0.399929 1 U fxxy 56 -0.054234 -0.372593 1 U fxxy + 59 1.504799 -1.248020 1 U fxyz 69 0.727987 -0.603763 1 U fxyz + 49 -0.654778 0.543046 1 U fxyz 130 0.501645 -0.416117 1 U fxxy + 132 0.416041 0.501697 1 U fxyy 137 -0.501475 0.416136 1 U fyzz + 134 -0.415835 -0.501684 1 U fxzz 62 -0.416068 -0.501470 1 U fyyz + 57 0.415842 0.501627 1 U fxxz 140 0.242684 -0.201307 1 U fxxy Vector 46 Occ=0.000000D+00 E=-1.084135D+00 - MO Center= -9.7D-08, 9.3D-09, 3.7D-09, r^2= 1.5D+00 + MO Center= 1.1D-09, 1.6D-09, 3.1D-09, r^2= 6.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 131 -0.948802 0.088478 1 U fxxz 56 -0.129017 -0.920112 1 U fxxy - 60 -0.735536 0.034104 1 U fxzz 58 -0.666149 0.129017 1 U fxyy - 55 0.467228 -0.054374 1 U fxxx 141 -0.459015 0.042804 1 U fxxz - 66 -0.062416 -0.445135 1 U fxxy 121 0.412850 -0.038499 1 U fxxz - 46 0.056139 0.400366 1 U fxxy 130 -0.067314 0.371214 1 U fxxy + 133 -1.668582 1.018728 1 U fxyz 143 -0.807221 0.492837 1 U fxyz + 123 0.726044 -0.443276 1 U fxyz 60 0.339791 0.556202 1 U fxzz + 131 0.339749 0.556215 1 U fxxz 58 -0.339605 -0.556165 1 U fxyy + 136 -0.339436 -0.556215 1 U fyyz 56 0.556165 -0.339501 1 U fxxy + 63 -0.556202 0.339374 1 U fyzz 70 0.164383 0.269078 1 U fxzz - Vector 47 Occ=0.000000D+00 E=-1.071323D+00 - MO Center= -1.2D-08, 2.9D-09, 9.1D-09, r^2= 9.4D-01 + Vector 47 Occ=0.000000D+00 E=-1.071322D+00 + MO Center= 3.0D-09, 3.3D-09, 3.1D-09, r^2= 7.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 62 -0.572226 0.326102 1 U fyyz 137 -0.327860 -0.571038 1 U fyzz - 130 -0.310926 -0.545259 1 U fxxy 134 -0.545150 0.310807 1 U fxzz - 132 -0.544070 0.312684 1 U fxyy 57 -0.543961 0.312565 1 U fxxz - 135 0.212929 0.372099 1 U fyyy 64 0.372063 -0.212889 1 U fzzz - 129 0.363073 -0.207830 1 U fxxx 72 -0.312132 0.177879 1 U fyyz + 59 0.778505 -2.025656 1 U fxyz 69 0.424644 -1.104915 1 U fxyz + 49 -0.368869 0.959791 1 U fxyz 132 -0.506538 -0.194587 1 U fxyy + 134 0.506513 0.194547 1 U fxzz 137 0.194716 -0.506414 1 U fyzz + 62 0.506414 0.194537 1 U fyyz 57 -0.506315 -0.194705 1 U fxxz + 130 -0.194666 0.506290 1 U fxxy 142 -0.276296 -0.106140 1 U fxyy - Vector 48 Occ=0.000000D+00 E=-1.071323D+00 - MO Center= -4.4D-08, 3.5D-09, 2.8D-09, r^2= 1.2D+00 + Vector 48 Occ=0.000000D+00 E=-1.071322D+00 + MO Center= 6.5D-10, 6.3D-10, 2.2D-09, r^2= 5.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 136 -0.658685 0.001041 1 U fyyz 63 0.001064 -0.658602 1 U fyzz - 56 -0.000919 -0.627860 1 U fxxy 58 0.627777 0.001187 1 U fxyy - 60 0.627166 -0.001064 1 U fxzz 131 -0.627083 -0.001041 1 U fxxz - 61 -0.000048 0.428820 1 U fyyy 138 0.428589 0.000000 1 U fzzz - 55 -0.418314 -0.000041 1 U fxxx 146 -0.359292 0.000568 1 U fyyz + 133 1.784773 -1.234478 1 U fxyz 143 0.973524 -0.673359 1 U fxyz + 123 -0.845657 0.584917 1 U fxyz 63 -0.446266 0.308774 1 U fyzz + 60 0.308543 0.446266 1 U fxzz 58 -0.308558 -0.446244 1 U fxyy + 56 0.446143 -0.308681 1 U fxxy 131 0.308696 0.446120 1 U fxxz + 136 -0.308465 -0.446120 1 U fyyz 73 -0.243421 0.168424 1 U fyzz - Vector 49 Occ=0.000000D+00 E=-1.071323D+00 - MO Center= -1.7D-08, 4.5D-09, 5.0D-09, r^2= 8.7D-01 + Vector 49 Occ=0.000000D+00 E=-1.071322D+00 + MO Center= 7.2D-09, 4.8D-09, 2.3D-09, r^2= 8.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 63 -0.501800 0.742073 1 U fyzz 136 0.742140 0.500226 1 U fyyz - 60 0.363433 0.501800 1 U fxzz 131 -0.363500 -0.500226 1 U fxxz - 73 -0.273716 0.404778 1 U fyzz 146 0.404814 0.272858 1 U fyyz - 132 0.322007 0.361261 1 U fxyy 130 -0.358040 0.321363 1 U fxxy - 53 0.237762 -0.351608 1 U fyzz 126 -0.351640 -0.237016 1 U fyyz + 136 0.807277 0.262284 1 U fyyz 63 -0.262255 0.807199 1 U fyzz + 58 0.694885 0.000002 1 U fxyy 56 -0.000027 -0.694807 1 U fxxy + 57 -0.332585 -0.451126 1 U fxxz 134 -0.332536 -0.451131 1 U fxzz + 146 0.440338 0.143066 1 U fyyz 73 -0.143050 0.440295 1 U fyzz + 126 -0.382502 -0.124275 1 U fyyz 53 0.124261 -0.382465 1 U fyzz - Vector 50 Occ=0.000000D+00 E=-1.071323D+00 - MO Center= -1.7D-08, 6.6D-09, -9.6D-09, r^2= 1.3D+00 + Vector 50 Occ=0.000000D+00 E=-1.071322D+00 + MO Center= 5.2D-09, 5.8D-09, 6.9D-09, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 137 -0.230634 0.867656 1 U fyzz 62 0.866373 0.231772 1 U fyyz - 134 -0.609426 0.065068 1 U fxzz 57 -0.608144 0.063931 1 U fxxz - 147 -0.125804 0.473279 1 U fyzz 72 0.472580 0.126424 1 U fyyz - 58 0.473770 0.004867 1 U fxyy 56 0.006443 -0.470959 1 U fxxy - 127 0.109279 -0.411112 1 U fyzz 52 -0.410504 -0.109818 1 U fyyz + 62 -0.675540 0.322713 1 U fyyz 137 -0.322721 -0.675502 1 U fyzz + 57 0.375476 -0.505047 1 U fxxz 134 0.375438 -0.505054 1 U fxzz + 131 -0.433172 0.452685 1 U fxxz 60 0.433067 -0.452636 1 U fxzz + 136 0.235187 -0.452685 1 U fyyz 63 0.452636 0.235083 1 U fyzz + 72 -0.368480 0.176027 1 U fyyz 147 -0.176032 -0.368460 1 U fyzz - Vector 51 Occ=0.000000D+00 E=-1.071323D+00 - MO Center= -1.8D-08, 3.1D-09, 3.1D-09, r^2= 6.2D-01 + Vector 51 Occ=0.000000D+00 E=-1.071322D+00 + MO Center= 1.1D-09, 3.6D-09, 1.5D-09, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 132 -0.469792 -0.750482 1 U fxyy 130 0.747714 -0.471870 1 U fxxy - 57 0.652925 0.482310 1 U fxxz 134 0.650846 0.485079 1 U fxzz - 142 -0.256257 -0.409365 1 U fxyy 140 0.407854 -0.257391 1 U fxxy - 67 0.356150 0.263085 1 U fxxz 144 0.355016 0.264595 1 U fxzz - 122 0.222596 0.355593 1 U fxyy 120 -0.354281 0.223581 1 U fxxy + 58 0.774356 0.000112 1 U fxyy 56 0.000001 -0.774301 1 U fxxy + 60 -0.600373 -0.328396 1 U fxzz 131 0.600318 0.328285 1 U fxxz + 57 0.497348 0.316645 1 U fxxz 134 0.497247 0.316535 1 U fxzz + 68 0.422380 0.000061 1 U fxyy 66 0.000000 -0.422351 1 U fxxy + 130 0.306674 -0.234207 1 U fxxy 132 -0.234106 -0.306565 1 U fxyy - Vector 52 Occ=0.000000D+00 E=-1.071323D+00 - MO Center= -3.6D-08, 1.7D-08, 2.2D-08, r^2= 1.5D+00 + Vector 52 Occ=0.000000D+00 E=-1.071322D+00 + MO Center= 1.5D-09, 9.6D-10, 3.5D-09, r^2= 5.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 58 -0.896806 0.011188 1 U fxyy 56 0.007845 0.895487 1 U fxxy - 60 0.756837 0.273393 1 U fxzz 131 -0.755518 -0.276736 1 U fxxz - 68 -0.489180 0.006103 1 U fxyy 66 0.004279 0.488461 1 U fxxy - 70 0.412831 0.149127 1 U fxzz 141 -0.412111 -0.150951 1 U fxxz - 48 0.424924 -0.005301 1 U fxyy 46 -0.003717 -0.424299 1 U fxxy + 130 0.715151 -0.598988 1 U fxxy 132 -0.599079 -0.715033 1 U fxyy + 137 -0.585665 0.272857 1 U fyzz 62 0.272948 0.585547 1 U fyyz + 140 0.390087 -0.326724 1 U fxxy 142 -0.326774 -0.390022 1 U fxyy + 131 -0.483309 -0.072283 1 U fxxz 60 0.483192 0.072319 1 U fxzz + 120 -0.338851 0.283811 1 U fxxy 122 0.283854 0.338795 1 U fxyy - Vector 53 Occ=0.000000D+00 E=-1.071323D+00 - MO Center= -2.3D-08, 5.5D-09, 5.2D-09, r^2= 1.1D+00 + Vector 53 Occ=0.000000D+00 E=-1.071322D+00 + MO Center= 9.5D-09, 3.2D-09, 3.2D-09, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 1.282446 -1.754262 1 U fxyz 69 0.699534 -0.956895 1 U fxyz - 49 -0.607647 0.831202 1 U fxyz 57 -0.442287 -0.319498 1 U fxxz - 130 -0.319786 0.442072 1 U fxxy 137 0.318111 -0.440397 1 U fyzz - 62 0.436735 0.323112 1 U fyyz 132 -0.435059 -0.321438 1 U fxyy - 134 0.434844 0.321725 1 U fxzz 67 -0.241254 -0.174276 1 U fxxz + 60 0.643086 0.000052 1 U fxzz 131 -0.643013 0.000011 1 U fxxz + 136 -0.642940 -0.000011 1 U fyyz 63 -0.000052 -0.642867 1 U fyzz + 56 0.000043 -0.642843 1 U fxxy 58 0.642769 -0.000020 1 U fxyy + 138 0.428651 0.000000 1 U fzzz 55 -0.428619 -0.000011 1 U fxxx + 61 0.000003 0.428570 1 U fyyy 70 0.350778 0.000029 1 U fxzz - Vector 54 Occ=0.000000D+00 E=-1.071323D+00 - MO Center= -9.8D-09, -2.8D-09, 2.7D-09, r^2= 5.2D-01 + Vector 54 Occ=0.000000D+00 E=-1.071322D+00 + MO Center= 3.0D-09, 3.0D-09, 8.9D-09, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 2.030060 0.775216 1 U fxyz 143 1.107335 0.422856 1 U fxyz - 123 -0.961880 -0.367312 1 U fxyz 56 0.508862 0.197242 1 U fxxy - 131 -0.197565 0.508537 1 U fxxz 63 -0.506493 -0.196666 1 U fyzz - 136 0.190942 -0.508537 1 U fyyz 60 -0.190044 0.506493 1 U fxzz - 58 0.190366 -0.506168 1 U fxyy 66 0.277569 0.107589 1 U fxxy + 134 0.620737 -0.168092 1 U fxzz 57 0.620720 -0.168021 1 U fxxz + 130 0.168062 0.620637 1 U fxxy 132 0.620620 -0.167991 1 U fxyy + 62 0.620403 -0.167933 1 U fyyz 137 0.167862 0.620386 1 U fyzz + 129 -0.413786 0.112028 1 U fxxx 64 -0.413707 0.111985 1 U fzzz + 135 -0.111975 -0.413674 1 U fyyy 144 0.338587 -0.091687 1 U fxzz - Vector 55 Occ=0.000000D+00 E=-1.053503D+00 - MO Center= 4.6D-08, -1.3D-08, -1.8D-09, r^2= 1.5D+00 + Vector 55 Occ=0.000000D+00 E=-1.053501D+00 + MO Center= -3.6D-09, -3.7D-09, -2.8D-09, r^2= 1.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.350029 0.799657 1 U dyz 37 0.353298 -0.774434 1 U dyz - 34 0.094920 -0.603070 1 U dxy 35 0.589338 0.100833 1 U dxz - 36 -0.467575 -0.148316 1 U dyy 112 -0.454591 -0.151377 1 U dzz - 38 0.332081 0.201713 1 U dzz 110 0.319843 0.201921 1 U dyy - 105 0.150822 -0.344560 1 U dyz 31 -0.152231 0.333692 1 U dyz + 35 -0.855339 -0.471973 1 U dxz 37 -0.772274 0.543188 1 U dyz + 112 0.466176 0.414749 1 U dzz 34 -0.425031 0.110330 1 U dxy + 108 -0.300300 -0.312150 1 U dxy 111 0.396952 -0.173017 1 U dyz + 29 0.368551 0.203365 1 U dxz 31 0.332760 -0.234051 1 U dyz + 107 -0.389163 -0.057224 1 U dxx 110 -0.077013 -0.357525 1 U dyy - Vector 56 Occ=0.000000D+00 E=-1.053503D+00 - MO Center= 3.4D-08, -8.3D-09, -2.0D-08, r^2= 1.1D+00 + Vector 56 Occ=0.000000D+00 E=-1.053501D+00 + MO Center= -2.7D-09, -1.5D-09, -1.5D-09, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -0.005500 0.871001 1 U dyz 111 0.007615 0.849268 1 U dyz - 108 -0.162429 0.592479 1 U dxy 109 0.582421 0.151760 1 U dxz - 110 -0.487826 -0.055976 1 U dyy 38 0.477230 0.048048 1 U dzz - 112 0.383174 -0.050477 1 U dzz 36 -0.372038 0.055663 1 U dyy - 31 0.002370 -0.375301 1 U dyz 105 -0.003281 -0.365937 1 U dyz + 111 -0.830443 -0.452803 1 U dyz 109 -0.675799 0.440839 1 U dxz + 108 -0.580735 -0.094297 1 U dxy 38 -0.376201 0.423761 1 U dzz + 37 -0.522576 -0.195813 1 U dyz 34 0.389604 -0.222996 1 U dxy + 36 0.076602 -0.406682 1 U dyy 105 0.357824 0.195105 1 U dyz + 110 0.096703 -0.367770 1 U dyy 103 0.291191 -0.189950 1 U dxz - Vector 57 Occ=0.000000D+00 E=-1.053503D+00 - MO Center= 6.2D-08, -1.5D-08, -1.4D-08, r^2= 1.5D+00 + Vector 57 Occ=0.000000D+00 E=-1.053501D+00 + MO Center= -3.3D-09, -2.7D-09, -3.4D-09, r^2= 8.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 -0.109069 0.972462 1 U dxy 35 0.850266 -0.120678 1 U dxz - 109 -0.635486 -0.104792 1 U dxz 107 0.607576 -0.003870 1 U dxx - 34 -0.017121 -0.426699 1 U dxy 102 0.046996 -0.419019 1 U dxy - 110 -0.364886 -0.112939 1 U dyy 29 -0.366367 0.051998 1 U dxz - 33 0.354062 0.029224 1 U dxx 38 -0.281425 -0.075568 1 U dzz + 108 0.914100 -0.306733 1 U dxy 35 -0.568974 -0.560357 1 U dxz + 111 -0.620224 -0.060321 1 U dyz 107 -0.291902 -0.491486 1 U dxx + 34 0.501424 0.002652 1 U dxy 37 0.353744 0.262241 1 U dyz + 110 0.014831 0.422615 1 U dyy 102 -0.393871 0.132166 1 U dxy + 36 0.020991 -0.373883 1 U dyy 29 0.245161 0.241448 1 U dxz - Vector 58 Occ=0.000000D+00 E=-1.053503D+00 - MO Center= 9.2D-08, -2.2D-08, -2.5D-08, r^2= 1.9D+00 + Vector 58 Occ=0.000000D+00 E=-1.053501D+00 + MO Center= -4.7D-09, -5.8D-09, -6.2D-09, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 -0.347271 -0.916531 1 U dxy 109 -0.850537 0.089963 1 U dxz - 35 -0.589080 0.260930 1 U dxz 33 0.589023 -0.145745 1 U dxx - 108 -0.084879 -0.414857 1 U dxy 28 0.149634 0.394920 1 U dxy - 36 -0.327508 0.201527 1 U dyy 103 0.366484 -0.038764 1 U dxz - 107 -0.334646 0.115269 1 U dxx 112 0.254434 -0.145660 1 U dzz + 34 0.232563 0.955230 1 U dxy 109 0.958321 0.144037 1 U dxz + 33 -0.637850 0.029509 1 U dxx 37 -0.303260 -0.351520 1 U dyz + 28 -0.100208 -0.411593 1 U dxy 103 -0.412925 -0.062063 1 U dxz + 108 -0.237960 -0.303766 1 U dxy 36 0.317380 -0.203054 1 U dyy + 111 -0.376600 0.003091 1 U dyz 38 0.320470 0.173546 1 U dzz - Vector 59 Occ=0.000000D+00 E=-1.020930D+00 - MO Center= 2.4D-08, -8.5D-09, -8.4D-09, r^2= 1.8D+00 + Vector 59 Occ=0.000000D+00 E=-1.020928D+00 + MO Center= -7.9D-11, -1.6D-09, -5.0D-10, r^2= 9.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -0.047942 0.902771 1 U dyz 111 -0.062782 -0.814380 1 U dyz - 38 0.552617 0.024769 1 U dzz 36 -0.543418 -0.064111 1 U dyy - 31 0.025570 -0.481488 1 U dyz 110 0.442966 -0.041812 1 U dyy - 105 0.033484 0.434346 1 U dyz 112 -0.429887 0.059256 1 U dzz - 34 -0.191004 0.272456 1 U dxy 109 -0.290854 -0.112320 1 U dxz + 37 -0.066757 0.889114 1 U dyz 112 -0.833887 -0.111194 1 U dzz + 35 -0.778660 -0.155631 1 U dxz 110 0.501718 -0.017394 1 U dyy + 31 0.035605 -0.474203 1 U dyz 106 0.444748 0.059305 1 U dzz + 29 0.415292 0.083005 1 U dxz 107 0.332169 0.128589 1 U dxx + 104 -0.267587 0.009277 1 U dyy 25 0.018064 -0.240586 1 U dyz - Vector 60 Occ=0.000000D+00 E=-1.020930D+00 - MO Center= 1.6D-08, -4.6D-09, -6.5D-09, r^2= 1.2D+00 + Vector 60 Occ=0.000000D+00 E=-1.020928D+00 + MO Center= -2.4D-09, -1.4D-09, -3.1D-10, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 0.208267 -0.870223 1 U dyz 37 0.289249 -0.755326 1 U dyz - 112 0.540183 0.133586 1 U dzz 110 -0.541687 -0.090495 1 U dyy - 105 -0.111078 0.464129 1 U dyz 36 -0.412260 -0.167387 1 U dyy - 38 0.394353 0.180056 1 U dzz 31 -0.154270 0.402849 1 U dyz - 108 -0.108259 -0.328048 1 U dxy 35 0.325040 -0.022077 1 U dxz + 111 0.734860 0.592829 1 U dyz 38 -0.454641 0.630016 1 U dzz + 36 0.438634 -0.469812 1 U dyy 109 0.316454 -0.525172 1 U dxz + 105 -0.391932 -0.316181 1 U dyz 32 0.242480 -0.336015 1 U dzz + 34 -0.204763 -0.284440 1 U dxy 30 -0.233942 0.250571 1 U dyy + 103 -0.168779 0.280097 1 U dxz 99 -0.198847 -0.160414 1 U dyz - Vector 61 Occ=0.000000D+00 E=-1.020930D+00 - MO Center= 5.3D-08, -6.8D-09, -3.0D-09, r^2= 2.1D+00 + Vector 61 Occ=0.000000D+00 E=-1.020928D+00 + MO Center= -4.7D-10, -1.3D-10, -1.4D-10, r^2= 2.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 -0.532765 -0.697243 1 U dxy 35 -0.636967 0.583953 1 U dxz - 33 -0.503810 0.150762 1 U dxx 107 0.468047 -0.198149 1 U dxx - 28 0.284148 0.371871 1 U dxy 29 0.339723 -0.311448 1 U dxz - 111 -0.444450 -0.090863 1 U dyz 109 -0.310378 -0.231242 1 U dxz - 108 0.187654 -0.299128 1 U dxy 112 -0.230029 0.221181 1 U dzz + 108 0.925320 -0.215684 1 U dxy 107 0.130709 0.761793 1 U dxx + 110 -0.195317 -0.624490 1 U dyy 35 -0.045734 -0.598266 1 U dxz + 102 -0.493513 0.115034 1 U dxy 101 -0.069713 -0.406297 1 U dxx + 37 0.323660 -0.174950 1 U dyz 104 0.104171 0.333067 1 U dyy + 29 0.024392 0.319081 1 U dxz 96 -0.250383 0.058362 1 U dxy - Vector 62 Occ=0.000000D+00 E=-1.020930D+00 - MO Center= 3.2D-08, -2.0D-09, -9.6D-09, r^2= 1.2D+00 + Vector 62 Occ=0.000000D+00 E=-1.020928D+00 + MO Center= 1.6D-10, -4.1D-09, -5.3D-09, r^2= 3.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 0.174929 0.853468 1 U dxy 109 -0.849281 0.067442 1 U dxz - 107 -0.461509 0.276235 1 U dxx 33 -0.467099 0.211207 1 U dxx - 102 -0.093297 -0.455193 1 U dxy 103 0.452960 -0.035970 1 U dxz - 37 0.223098 -0.367683 1 U dyz 35 0.069551 -0.377542 1 U dxz - 34 -0.354972 -0.084918 1 U dxy 38 0.320552 -0.018296 1 U dzz + 34 0.149696 -0.891404 1 U dxy 33 -0.837001 -0.096584 1 U dxx + 109 -0.782597 -0.043472 1 U dxz 36 0.500804 0.132390 1 U dyy + 28 -0.079839 0.475424 1 U dxy 27 0.446408 0.051512 1 U dxx + 103 0.417392 0.023186 1 U dxz 38 0.336197 -0.035806 1 U dzz + 30 -0.267100 -0.070609 1 U dyy 22 -0.040506 0.241206 1 U dxy - Vector 63 Occ=0.000000D+00 E=-1.020930D+00 - MO Center= 2.6D-08, -8.4D-09, -5.9D-09, r^2= 9.5D-01 + Vector 63 Occ=0.000000D+00 E=-1.020928D+00 + MO Center= -3.4D-11, -5.3D-10, -2.0D-09, r^2= 8.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 -0.953106 0.191595 1 U dxz 108 -0.217552 -0.923705 1 U dxy - 111 0.381727 0.482463 1 U dyz 34 0.453512 0.304087 1 U dxy - 35 0.358244 -0.376684 1 U dxz 103 0.508334 -0.102186 1 U dxz - 102 0.116031 0.492654 1 U dxy 37 0.031080 0.377053 1 U dyz - 33 -0.324510 -0.130958 1 U dxx 105 -0.203592 -0.257319 1 U dyz + 34 0.788376 -0.787759 1 U dxy 111 0.784771 -0.790478 1 U dyz + 109 0.783945 0.790378 1 U dxz 28 -0.420475 0.420146 1 U dxy + 105 -0.418552 0.421596 1 U dyz 103 -0.418112 -0.421543 1 U dxz + 22 -0.213327 0.213160 1 U dxy 99 -0.212352 0.213896 1 U dyz + 97 -0.212128 -0.213869 1 U dxz 40 0.159042 -0.158918 1 U dxy - Vector 64 Occ=0.000000D+00 E=-1.020930D+00 - MO Center= 4.4D-08, -8.8D-09, -1.7D-08, r^2= 1.7D+00 + Vector 64 Occ=0.000000D+00 E=-1.020928D+00 + MO Center= -3.1D-10, -1.0D-09, -3.6D-10, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 -0.920662 0.297713 1 U dxz 34 0.277621 0.910523 1 U dxy - 37 0.093997 -0.613615 1 U dyz 108 -0.223851 0.514763 1 U dxy - 109 -0.519155 -0.138164 1 U dxz 29 0.491030 -0.158784 1 U dxz - 28 -0.148068 -0.485623 1 U dxy 111 0.169933 0.333187 1 U dyz - 31 -0.050133 0.327269 1 U dyz 107 0.202949 -0.260782 1 U dxx + 37 -0.687484 -0.877421 1 U dyz 35 -0.871434 0.693669 1 U dxz + 108 0.690111 0.873359 1 U dxy 31 0.366664 0.467966 1 U dyz + 29 0.464773 -0.369963 1 U dxz 102 -0.368066 -0.465800 1 U dxy + 25 0.186027 0.237422 1 U dyz 23 0.235802 -0.187700 1 U dxz + 96 -0.186738 -0.236323 1 U dxy 43 -0.138689 -0.177006 1 U dyz - Vector 65 Occ=0.000000D+00 E=-9.867866D-01 - MO Center= -8.9D-08, -5.6D-09, 2.4D-08, r^2= 3.4D+00 + Vector 65 Occ=0.000000D+00 E=-9.867834D-01 + MO Center= -2.7D-08, -1.7D-08, -2.2D-08, r^2= 3.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -2.311751 -0.366818 1 U s 78 2.222634 0.355297 1 U s - 27 0.584115 0.092685 1 U dxx 30 0.584115 0.092685 1 U dyy - 32 0.584115 0.092685 1 U dzz 101 -0.561598 -0.089774 1 U dxx - 106 -0.561598 -0.089774 1 U dzz 104 -0.561598 -0.089774 1 U dyy - 1 -0.406108 -0.064439 1 U s 75 0.390453 0.062415 1 U s + 4 -2.266736 2.325041 1 U s 30 0.572771 -0.587503 1 U dyy + 27 0.572771 -0.587503 1 U dxx 32 0.572771 -0.587503 1 U dzz + 1 -0.398224 0.408467 1 U s 33 0.333496 -0.342074 1 U dxx + 38 0.333496 -0.342074 1 U dzz 36 0.333496 -0.342074 1 U dyy + 2 -0.320866 0.329119 1 U s 3 0.146267 -0.150029 1 U s - Vector 66 Occ=0.000000D+00 E=-9.867866D-01 - MO Center= -6.6D-08, -1.5D-08, -1.6D-08, r^2= 2.0D+00 + Vector 66 Occ=0.000000D+00 E=-9.867834D-01 + MO Center= -2.2D-11, -1.8D-13, 2.2D-11, r^2= 2.8D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 1.822474 1.468787 1 U s 4 1.754162 1.410409 1 U s - 101 -0.460489 -0.371122 1 U dxx 104 -0.460489 -0.371122 1 U dyy - 106 -0.460489 -0.371122 1 U dzz 27 -0.443228 -0.356371 1 U dxx - 32 -0.443228 -0.356371 1 U dzz 30 -0.443228 -0.356371 1 U dyy - 75 0.320156 0.258024 1 U s 1 0.308156 0.247768 1 U s + 78 3.247138 -0.000534 1 U s 101 -0.820504 0.000135 1 U dxx + 104 -0.820504 0.000135 1 U dyy 106 -0.820504 0.000135 1 U dzz + 75 0.570463 -0.000094 1 U s 112 -0.477739 0.000079 1 U dzz + 110 -0.477739 0.000079 1 U dyy 107 -0.477739 0.000079 1 U dxx + 76 0.459645 -0.000076 1 U s 77 -0.209530 0.000034 1 U s - Vector 67 Occ=0.000000D+00 E=-8.924912D-01 - MO Center= 2.9D-09, 6.9D-11, -1.5D-09, r^2= 1.4D+00 + Vector 67 Occ=0.000000D+00 E=-8.924870D-01 + MO Center= 2.1D-10, 2.4D-10, 3.4D-09, r^2= 3.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 0.897132 0.985287 1 U py 17 0.985287 -0.897132 1 U pz - 89 0.985287 -0.897132 1 U px 147 -0.590566 -0.648597 1 U fyzz - 72 -0.648597 0.590566 1 U fyyz 67 -0.648597 0.590566 1 U fxxz - 140 -0.590566 -0.648597 1 U fxxy 142 -0.648597 0.590566 1 U fxyy - 144 -0.648597 0.590566 1 U fxzz 145 -0.590566 -0.648597 1 U fyyy + 89 -0.508685 1.231853 1 U px 90 -1.231853 -0.508685 1 U py + 17 -0.508685 1.231853 1 U pz 139 0.334867 -0.810928 1 U fxxx + 145 0.810928 0.334867 1 U fyyy 74 0.334867 -0.810928 1 U fzzz + 144 0.334867 -0.810928 1 U fxzz 142 0.334867 -0.810928 1 U fxyy + 140 0.810928 0.334867 1 U fxxy 147 0.810928 0.334867 1 U fyzz - Vector 68 Occ=0.000000D+00 E=-8.924912D-01 - MO Center= 1.1D-07, 1.4D-10, -1.6D-09, r^2= 2.6D+00 + Vector 68 Occ=0.000000D+00 E=-8.924870D-01 + MO Center= 2.4D-08, 1.7D-09, 1.7D-09, r^2= 2.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 -1.332530 1 U py 91 -1.332530 0.000000 1 U pz - 15 1.332530 0.000000 1 U px 73 0.000000 0.877181 1 U fyzz - 146 0.877181 0.000000 1 U fyyz 66 0.000000 0.877181 1 U fxxy - 141 0.877181 0.000000 1 U fxxz 70 -0.877181 0.000000 1 U fxzz - 68 -0.877181 0.000000 1 U fxyy 71 0.000000 0.877181 1 U fyyy + 91 -1.332750 0.000000 1 U pz 16 0.000000 -1.332750 1 U py + 15 1.332750 0.000000 1 U px 148 0.877348 0.000000 1 U fzzz + 71 0.000000 0.877348 1 U fyyy 65 -0.877348 0.000000 1 U fxxx + 146 0.877348 0.000000 1 U fyyz 141 0.877348 0.000000 1 U fxxz + 73 0.000000 0.877348 1 U fyzz 70 -0.877348 0.000000 1 U fxzz - Vector 69 Occ=0.000000D+00 E=-8.173569D-01 - MO Center= 1.5D-09, 7.3D-09, 2.4D-08, r^2= 3.2D+00 + Vector 69 Occ=0.000000D+00 E=-8.173521D-01 + MO Center= 7.5D-09, 1.2D-09, 5.3D-09, r^2= 5.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 -1.540597 1.102877 1 U pz 90 1.388974 1.194922 1 U py - 74 0.873250 -0.625139 1 U fzzz 72 0.873250 -0.625139 1 U fyyz - 67 0.873250 -0.625139 1 U fxxz 145 -0.787306 -0.677312 1 U fyyy - 147 -0.787306 -0.677312 1 U fyzz 140 -0.787306 -0.677312 1 U fxxy - 16 -0.187829 -0.436132 1 U py 11 0.378835 -0.271199 1 U pz + 89 1.046640 1.213942 1 U px 91 -1.532954 0.000000 1 U pz + 16 0.082649 0.993947 1 U py 144 -0.593272 -0.688105 1 U fxzz + 142 -0.593272 -0.688105 1 U fxyy 139 -0.593272 -0.688105 1 U fxxx + 141 0.868932 0.000000 1 U fxxz 146 0.868932 0.000000 1 U fyyz + 148 0.868932 0.000000 1 U fzzz 90 0.539091 -0.679965 1 U py - Vector 70 Occ=0.000000D+00 E=-8.173569D-01 - MO Center= 1.5D-10, 2.2D-09, 4.2D-10, r^2= 2.6D-01 + Vector 70 Occ=0.000000D+00 E=-8.173521D-01 + MO Center= 3.8D-09, 3.2D-09, 2.3D-09, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 -1.893673 0.000000 1 U pz 16 -0.434090 1.780546 1 U py - 148 1.073382 0.000000 1 U fzzz 146 1.073382 0.000000 1 U fyyz - 141 1.073382 0.000000 1 U fxxz 71 0.246053 -1.009259 1 U fyyy - 73 0.246053 -1.009259 1 U fyzz 66 0.246053 -1.009259 1 U fxxy - 90 0.101478 0.464933 1 U py 85 0.465657 0.000000 1 U pz + 91 1.495327 0.000000 1 U pz 17 -0.502277 -1.318706 1 U pz + 89 0.862584 1.098769 1 U px 146 -0.847604 0.000000 1 U fyyz + 141 -0.847604 0.000000 1 U fxxz 148 -0.847604 0.000000 1 U fzzz + 15 0.817977 0.186182 1 U px 72 0.284708 0.747489 1 U fyyz + 67 0.284708 0.747489 1 U fxxz 74 0.284708 0.747489 1 U fzzz - Vector 71 Occ=0.000000D+00 E=-8.173569D-01 - MO Center= -2.6D-09, 2.9D-09, 9.2D-09, r^2= 1.6D+00 + Vector 71 Occ=0.000000D+00 E=-8.173521D-01 + MO Center= -1.5D-10, 5.5D-10, 4.8D-10, r^2= 4.5D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 -2.143644 0.041763 1 U px 139 1.215072 -0.023672 1 U fxxx - 144 1.215072 -0.023672 1 U fxzz 142 1.215072 -0.023672 1 U fxyy - 17 1.113358 0.374572 1 U pz 90 0.416335 1.030285 1 U py - 67 -0.631080 -0.212317 1 U fxxz 74 -0.631080 -0.212317 1 U fzzz - 72 -0.631080 -0.212317 1 U fyyz 140 -0.235989 -0.583992 1 U fxxy + 90 -1.879043 0.662986 1 U py 17 -0.078034 -1.484007 1 U pz + 140 1.065107 -0.375804 1 U fxxy 147 1.065107 -0.375804 1 U fyzz + 145 1.065107 -0.375804 1 U fyyy 67 0.044233 0.841187 1 U fxxz + 74 0.044233 0.841187 1 U fzzz 72 0.044233 0.841187 1 U fyyz + 89 -0.584952 -0.395036 1 U px 16 -0.151088 0.682825 1 U py - Vector 72 Occ=0.000000D+00 E=-8.173569D-01 - MO Center= 7.0D-08, -2.0D-08, -1.6D-09, r^2= 5.8D+00 + Vector 72 Occ=0.000000D+00 E=-8.173521D-01 + MO Center= 9.3D-08, 6.2D-08, 3.5D-08, r^2= 5.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 -2.018867 -0.722706 1 U px 65 1.144346 0.409648 1 U fxxx - 70 1.144346 0.409648 1 U fxzz 68 1.144346 0.409648 1 U fxyy - 91 -1.176010 0.000000 1 U pz 16 0.722706 -0.842857 1 U py - 141 0.666593 0.000000 1 U fxxz 148 0.666593 0.000000 1 U fzzz - 146 0.666593 0.000000 1 U fyyz 66 -0.409648 0.477753 1 U fxxy + 15 -1.711350 1.037415 1 U px 16 -1.037415 -1.408006 1 U py + 70 0.970053 -0.588043 1 U fxzz 68 0.970053 -0.588043 1 U fxyy + 65 0.970053 -0.588043 1 U fxxx 73 0.588043 0.798107 1 U fyzz + 71 0.588043 0.798107 1 U fyyy 66 0.588043 0.798107 1 U fxxy + 17 -0.469037 -0.162834 1 U pz 9 0.420847 -0.255116 1 U px - Vector 73 Occ=0.000000D+00 E=-6.634935D-01 - MO Center= -1.4D-08, 2.8D-09, 9.8D-10, r^2= 3.5D+00 + Vector 73 Occ=0.000000D+00 E=-6.634887D-01 + MO Center= 3.6D-09, 8.8D-09, 6.2D-09, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -1.221665 -0.008356 1 U dyz 111 1.187603 -0.023926 1 U dyz - 43 1.176587 0.008048 1 U dyz 117 -1.143782 0.023043 1 U dyz - 35 -0.202607 -0.816074 1 U dxz 34 -0.798437 0.219236 1 U dxy - 41 0.195131 0.785962 1 U dxz 40 0.768975 -0.211146 1 U dxy - 112 0.064750 0.679246 1 U dzz 36 0.081054 0.662014 1 U dyy + 111 -1.346057 -0.228462 1 U dyz 117 1.296395 0.220033 1 U dyz + 35 -0.696774 -0.639649 1 U dxz 41 0.671067 0.616049 1 U dxz + 108 0.772873 -0.376990 1 U dxy 109 0.093507 0.843541 1 U dxz + 114 -0.744358 0.363081 1 U dxy 115 -0.090057 -0.812419 1 U dxz + 38 -0.044985 0.729866 1 U dzz 44 0.043325 -0.702938 1 U dzz - Vector 74 Occ=0.000000D+00 E=-6.634935D-01 - MO Center= -9.5D-09, 1.7D-09, 4.4D-09, r^2= 2.7D+00 + Vector 74 Occ=0.000000D+00 E=-6.634887D-01 + MO Center= 1.3D-08, 2.0D-08, 1.9D-08, r^2= 2.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.068186 -1.218674 1 U dyz 37 -0.033360 -1.186838 1 U dyz - 117 0.065670 1.173706 1 U dyz 43 0.032129 1.143045 1 U dyz - 109 -0.823306 -0.165197 1 U dxz 108 0.183911 -0.810177 1 U dxy - 115 0.792926 0.159102 1 U dxz 114 -0.177125 0.780282 1 U dxy - 38 -0.680660 -0.032337 1 U dzz 110 0.665672 0.050184 1 U dyy + 37 -0.442680 -1.273943 1 U dyz 43 0.426347 1.226942 1 U dyz + 109 0.713287 0.599988 1 U dxz 115 -0.686971 -0.577851 1 U dxz + 35 0.896263 0.017388 1 U dxz 41 -0.863196 -0.016746 1 U dxz + 34 -0.184501 0.797127 1 U dxy 40 0.177694 -0.767717 1 U dxy + 112 -0.723402 0.141764 1 U dzz 118 0.696713 -0.136534 1 U dzz - Vector 75 Occ=0.000000D+00 E=-6.634935D-01 - MO Center= -3.6D-08, 9.8D-09, 6.9D-09, r^2= 3.6D+00 + Vector 75 Occ=0.000000D+00 E=-6.634887D-01 + MO Center= 8.5D-09, 8.5D-09, 8.8D-09, r^2= 1.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 0.092106 -1.450689 1 U dxy 114 -0.088707 1.397159 1 U dxy - 35 -1.322930 0.248207 1 U dxz 41 1.274115 -0.239048 1 U dxz - 107 -0.924540 0.052034 1 U dxx 113 0.890425 -0.050114 1 U dxx - 109 0.638940 0.126060 1 U dxz 115 -0.615363 -0.121409 1 U dxz - 110 0.526149 0.144139 1 U dyy 116 -0.506735 -0.138821 1 U dyy + 108 -1.314393 -0.092400 1 U dxy 114 1.265899 0.088991 1 U dxy + 35 -0.510566 0.985167 1 U dxz 41 0.491728 -0.948820 1 U dxz + 111 -0.479993 -0.820859 1 U dyz 117 0.462284 0.790574 1 U dyz + 107 -0.200989 0.766520 1 U dxx 113 0.193573 -0.738240 1 U dxx + 34 0.446505 0.375649 1 U dxy 40 -0.430031 -0.361790 1 U dxy - Vector 76 Occ=0.000000D+00 E=-6.634935D-01 - MO Center= -5.1D-08, 1.2D-08, 1.3D-08, r^2= 4.8D+00 + Vector 76 Occ=0.000000D+00 E=-6.634887D-01 + MO Center= 1.7D-08, 1.2D-08, 1.7D-08, r^2= 4.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 0.449455 1.383288 1 U dxy 40 -0.432870 -1.332245 1 U dxy - 109 1.342925 -0.086629 1 U dxz 115 -1.293372 0.083433 1 U dxz - 33 -0.908738 0.178695 1 U dxx 39 0.875206 -0.172101 1 U dxx - 35 0.585094 -0.282155 1 U dxz 41 -0.563505 0.271744 1 U dxz - 36 0.474550 -0.270760 1 U dyy 42 -0.457040 0.260769 1 U dyy + 34 1.071482 0.784593 1 U dxy 40 -1.031950 -0.755646 1 U dxy + 109 0.359181 -1.101074 1 U dxz 115 -0.345930 1.060450 1 U dxz + 37 0.910008 -0.281964 1 U dyz 43 -0.876433 0.271561 1 U dyz + 33 -0.381258 0.724185 1 U dxx 39 0.367192 -0.697467 1 U dxx + 108 0.547227 -0.019854 1 U dxy 36 0.403335 -0.347297 1 U dyy - Vector 77 Occ=0.000000D+00 E=-6.493334D-01 - MO Center= -1.2D-08, -1.0D-09, 1.5D-09, r^2= 3.9D+00 + Vector 77 Occ=0.000000D+00 E=-6.493288D-01 + MO Center= 5.7D-09, 3.6D-09, 5.6D-09, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 0.046405 1.425738 1 U dyz 43 -0.042026 -1.291198 1 U dyz - 111 -0.207066 -1.231222 1 U dyz 117 0.187526 1.115037 1 U dyz - 38 0.840656 -0.034721 1 U dzz 36 -0.831403 -0.018577 1 U dyy - 44 -0.761328 0.031445 1 U dzz 42 0.752947 0.016824 1 U dyy - 110 0.688892 -0.126472 1 U dyy 112 -0.672524 0.146941 1 U dzz + 111 1.332753 -0.502446 1 U dyz 117 -1.206994 0.455035 1 U dyz + 38 0.364927 1.119367 1 U dzz 44 -0.330492 -1.013743 1 U dzz + 36 -0.391110 -0.878104 1 U dyy 109 -0.227408 -0.905980 1 U dxz + 42 0.354204 0.795246 1 U dyy 115 0.205950 0.820491 1 U dxz + 35 -0.424888 -0.281719 1 U dxz 34 -0.423455 0.279773 1 U dxy - Vector 78 Occ=0.000000D+00 E=-6.493334D-01 - MO Center= -1.1D-08, -1.3D-09, -2.6D-09, r^2= 2.8D+00 + Vector 78 Occ=0.000000D+00 E=-6.493288D-01 + MO Center= 7.5D-09, 1.6D-08, 4.7D-09, r^2= 2.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 0.389069 -1.358017 1 U dyz 117 -0.352354 1.229868 1 U dyz - 37 0.496629 -1.131820 1 U dyz 43 -0.449765 1.025016 1 U dyz - 112 0.812497 0.239980 1 U dzz 110 -0.814333 -0.181280 1 U dyy - 118 -0.735826 -0.217335 1 U dzz 116 0.737488 0.164174 1 U dyy - 36 -0.636921 -0.293356 1 U dyy 38 0.613961 0.307914 1 U dzz + 37 -0.018704 -1.317486 1 U dyz 112 1.236082 -0.116732 1 U dzz + 43 0.016939 1.193167 1 U dyz 35 1.154679 -0.214760 1 U dxz + 118 -1.119445 0.105717 1 U dzz 41 -1.045723 0.194495 1 U dxz + 110 -0.739552 -0.091388 1 U dyy 116 0.669767 0.082765 1 U dyy + 107 -0.496531 0.208120 1 U dxx 113 0.449678 -0.188482 1 U dxx - Vector 79 Occ=0.000000D+00 E=-6.493334D-01 - MO Center= -3.0D-08, -1.8D-09, 1.4D-10, r^2= 4.0D+00 + Vector 79 Occ=0.000000D+00 E=-6.493288D-01 + MO Center= 5.5D-09, 5.9D-09, 5.5D-09, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 -0.603175 1.237514 1 U dxz 34 -1.218333 -0.638346 1 U dxy - 41 0.546256 -1.120736 1 U dxz 40 1.103365 0.578108 1 U dxy - 107 0.577152 -0.550251 1 U dxx 33 -0.576016 0.476567 1 U dxx - 111 -0.731903 0.131900 1 U dyz 113 -0.522688 0.498326 1 U dxx - 39 0.521660 -0.431596 1 U dxx 117 0.662837 -0.119453 1 U dyz + 108 1.409198 -0.399255 1 U dxy 114 -1.276225 0.361581 1 U dxy + 107 0.411800 1.076109 1 U dxx 110 -0.187541 -1.037564 1 U dyy + 113 -0.372942 -0.974567 1 U dxx 116 0.169845 0.939659 1 U dyy + 35 -0.424344 -0.743020 1 U dxz 41 0.384303 0.672908 1 U dxz + 37 0.665929 0.024172 1 U dyz 43 -0.603092 -0.021891 1 U dyz - Vector 80 Occ=0.000000D+00 E=-6.493334D-01 - MO Center= -2.2D-08, -4.6D-10, 1.9D-09, r^2= 3.0D+00 + Vector 80 Occ=0.000000D+00 E=-6.493288D-01 + MO Center= 1.4D-08, 2.1D-08, 3.2D-08, r^2= 5.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 -0.151030 -1.357448 1 U dxy 109 1.351487 -0.078022 1 U dxz - 114 0.136778 1.229352 1 U dxy 115 -1.223954 0.070660 1 U dxz - 33 0.739033 -0.327205 1 U dxx 107 0.679607 -0.359186 1 U dxx - 39 -0.669294 0.296329 1 U dxx 37 -0.388184 0.589545 1 U dyz - 113 -0.615476 0.325291 1 U dxx 43 0.351553 -0.533913 1 U dyz + 34 -0.809892 -1.144895 1 U dxy 40 0.733470 1.036862 1 U dxy + 33 -1.070183 0.674965 1 U dxx 39 0.969200 -0.611275 1 U dxx + 109 -0.995472 0.540039 1 U dxz 115 0.901538 -0.489080 1 U dxz + 36 0.647297 -0.540192 1 U dyy 42 -0.586218 0.489219 1 U dyy + 38 0.422886 -0.134773 1 U dzz 28 0.247290 0.349579 1 U dxy - Vector 81 Occ=0.000000D+00 E=-6.493334D-01 - MO Center= -1.4D-08, 3.9D-09, 2.2D-09, r^2= 2.1D+00 + Vector 81 Occ=0.000000D+00 E=-6.493288D-01 + MO Center= 7.5D-09, 5.9D-09, 1.2D-08, r^2= 2.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 -0.203039 -1.495715 1 U dxy 109 -1.448771 0.234922 1 U dxz - 114 0.183879 1.354572 1 U dxy 115 1.312057 -0.212753 1 U dxz - 111 0.514869 0.721218 1 U dyz 35 0.538869 -0.625709 1 U dxz - 117 -0.466284 -0.653161 1 U dyz 41 -0.488019 0.566664 1 U dxz - 34 0.604801 0.398286 1 U dxy 40 -0.547728 -0.360702 1 U dxy + 34 1.215711 -1.215832 1 U dxy 109 1.216337 1.214543 1 U dxz + 111 1.216121 -1.214612 1 U dyz 40 -1.100996 1.101106 1 U dxy + 115 -1.101563 -1.099938 1 U dxz 117 -1.101367 1.100000 1 U dyz + 28 -0.371201 0.371238 1 U dxy 103 -0.371392 -0.370845 1 U dxz + 105 -0.371327 0.370866 1 U dyz 22 -0.169824 0.169840 1 U dxy - Vector 82 Occ=0.000000D+00 E=-6.493334D-01 - MO Center= -2.1D-08, 6.0D-09, 9.5D-09, r^2= 3.8D+00 + Vector 82 Occ=0.000000D+00 E=-6.493288D-01 + MO Center= 2.5D-08, 1.3D-08, 1.5D-08, r^2= 4.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 -0.736172 -1.321685 1 U dxy 35 1.302447 -0.662333 1 U dxz - 40 0.666703 1.196964 1 U dxy 41 -1.179541 0.599832 1 U dxz - 37 0.014585 0.898380 1 U dyz 109 0.842904 0.155076 1 U dxz - 43 -0.013209 -0.813604 1 U dyz 115 -0.763364 -0.140443 1 U dxz - 108 0.216917 -0.722578 1 U dxy 114 -0.196448 0.654391 1 U dxy + 35 -0.110727 1.715480 1 U dxz 108 1.715536 0.109535 1 U dxy + 37 -1.715542 -0.108378 1 U dyz 41 0.100278 -1.553606 1 U dxz + 114 -1.553657 -0.099199 1 U dxy 43 1.553663 0.098152 1 U dyz + 29 0.033809 -0.523799 1 U dxz 102 -0.523816 -0.033445 1 U dxy + 31 0.523818 0.033092 1 U dyz 23 0.015467 -0.239637 1 U dxz - Vector 83 Occ=0.000000D+00 E=-6.442706D-01 - MO Center= -1.4D-08, 9.4D-09, -9.0D-09, r^2= 3.9D-01 + Vector 83 Occ=0.000000D+00 E=-6.442669D-01 + MO Center= -4.5D-07, -4.6D-07, -4.5D-07, r^2= 8.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 0.906604 3.951601 1 U s 4 -0.906219 -3.949731 1 U s - 79 -0.269970 -1.176724 1 U s 5 0.269858 1.176162 1 U s - 104 -0.141928 -0.618621 1 U dyy 106 -0.141928 -0.618621 1 U dzz - 101 -0.141928 -0.618621 1 U dxx 32 0.141868 0.618327 1 U dzz - 30 0.141868 0.618327 1 U dyy 27 0.141868 0.618327 1 U dxx + 4 -4.080097 4.026664 1 U s 5 1.214877 -1.198967 1 U s + 27 0.638720 -0.630356 1 U dxx 30 0.638720 -0.630356 1 U dyy + 32 0.638720 -0.630356 1 U dzz 3 0.533046 -0.526065 1 U s + 38 0.366301 -0.361504 1 U dzz 36 0.366301 -0.361504 1 U dyy + 33 0.366301 -0.361504 1 U dxx 39 0.343497 -0.338998 1 U dxx - Vector 84 Occ=0.000000D+00 E=-6.442706D-01 - MO Center= -1.6D-07, -1.4D-08, -1.8D-08, r^2= 6.4D+00 + Vector 84 Occ=0.000000D+00 E=-6.442669D-01 + MO Center= -3.7D-12, -1.5D-13, 3.4D-12, r^2= 2.6D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 3.671134 -1.720423 1 U s 78 3.669423 -1.719574 1 U s - 5 -1.093204 0.512316 1 U s 79 -1.092692 0.512058 1 U s - 30 -0.574713 0.269331 1 U dyy 32 -0.574713 0.269331 1 U dzz - 27 -0.574713 0.269331 1 U dxx 106 -0.574445 0.269197 1 U dzz - 104 -0.574445 0.269197 1 U dyy 101 -0.574445 0.269197 1 U dxx + 78 5.732470 0.000077 1 U s 79 -1.706883 -0.000023 1 U s + 101 -0.897392 -0.000012 1 U dxx 104 -0.897392 -0.000012 1 U dyy + 106 -0.897392 -0.000012 1 U dzz 77 -0.748921 -0.000010 1 U s + 112 -0.514648 -0.000007 1 U dzz 110 -0.514648 -0.000007 1 U dyy + 107 -0.514648 -0.000007 1 U dxx 113 -0.482607 -0.000007 1 U dxx - Vector 85 Occ=0.000000D+00 E=-6.129701D-01 - MO Center= 7.4D-09, -4.8D-09, -1.7D-09, r^2= 1.3D+00 + Vector 85 Occ=0.000000D+00 E=-6.129664D-01 + MO Center= -5.4D-08, -7.1D-09, -3.2D-08, r^2= 2.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 0.509415 3.203018 1 U fxyz 59 -0.488779 -3.073261 1 U fxyz - 72 1.074798 -0.166132 1 U fyyz 147 -0.165216 -1.074813 1 U fyzz - 67 -1.065604 0.172818 1 U fxxz 140 0.169153 1.065665 1 U fxxy - 144 1.062554 -0.174130 1 U fxzz 142 -1.062600 0.171382 1 U fxyy - 62 -1.031257 0.159402 1 U fyyz 137 0.158523 1.031272 1 U fyzz + 141 1.728651 -0.243463 1 U fxxz 131 -1.658618 0.233599 1 U fxxz + 70 1.594409 -0.097381 1 U fxzz 60 -1.529814 0.093436 1 U fxzz + 66 0.340864 1.388199 1 U fxxy 56 -0.327054 -1.331959 1 U fxxy + 73 0.097381 -0.985473 1 U fyzz 63 -0.093436 0.945548 1 U fyzz + 68 0.743229 -0.340864 1 U fxyy 65 -0.779213 0.146082 1 U fxxx - Vector 86 Occ=0.000000D+00 E=-6.129701D-01 - MO Center= 1.1D-08, -7.7D-09, -4.5D-09, r^2= 1.2D+00 + Vector 86 Occ=0.000000D+00 E=-6.129664D-01 + MO Center= -2.9D-08, -3.2D-08, -1.2D-08, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 2.300107 -2.286555 1 U fxyz 133 -2.206928 2.193924 1 U fxyz - 146 0.770107 0.767937 1 U fyyz 73 0.767196 -0.770650 1 U fyzz - 141 -0.758759 -0.767937 1 U fxxz 66 -0.764973 0.760929 1 U fxxy - 70 -0.755518 -0.767196 1 U fxzz 68 0.757146 0.764973 1 U fxyy - 136 -0.738909 -0.736828 1 U fyyz 63 -0.736117 0.739430 1 U fyzz + 146 -1.724375 0.237611 1 U fyyz 136 1.654515 -0.227985 1 U fyyz + 68 1.512217 -0.332641 1 U fxyy 58 -1.450952 0.319165 1 U fxyy + 73 0.095048 1.478896 1 U fyzz 63 -0.091197 -1.418981 1 U fyzz + 66 0.332641 0.948548 1 U fxxy 56 -0.319165 -0.910120 1 U fxxy + 71 -0.142563 -0.809148 1 U fyyy 61 0.136787 0.776367 1 U fyyy - Vector 87 Occ=0.000000D+00 E=-6.129701D-01 - MO Center= 9.7D-09, -3.7D-09, -2.9D-09, r^2= 1.6D+00 + Vector 87 Occ=0.000000D+00 E=-6.129664D-01 + MO Center= -4.4D-09, -2.4D-09, -3.1D-10, r^2= 1.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 73 -0.033859 -1.741238 1 U fyzz 146 1.737242 -0.080426 1 U fyyz - 63 0.032488 1.670699 1 U fyzz 136 -1.666865 0.077168 1 U fyyz - 70 1.254391 0.033859 1 U fxzz 68 -1.242405 0.105841 1 U fxyy - 60 -1.203575 -0.032488 1 U fxzz 58 1.192074 -0.101553 1 U fxyy - 148 -0.748907 0.000000 1 U fzzz 71 0.046567 0.744912 1 U fyyy + 72 0.043636 1.737060 1 U fyyz 62 -0.041868 -1.666686 1 U fyyz + 147 1.548748 0.027059 1 U fyzz 137 -1.486003 -0.025962 1 U fyzz + 142 0.111969 1.455979 1 U fxyy 132 -0.107433 -1.396992 1 U fxyy + 144 0.100116 -0.891041 1 U fxzz 134 -0.096060 0.854942 1 U fxzz + 140 0.846032 -0.143763 1 U fxxy 130 -0.811756 0.137938 1 U fxxy - Vector 88 Occ=0.000000D+00 E=-6.129701D-01 - MO Center= 2.0D-10, -8.2D-10, -1.3D-09, r^2= 2.7D-01 + Vector 88 Occ=0.000000D+00 E=-6.129664D-01 + MO Center= -2.1D-08, -1.2D-09, -1.8D-08, r^2= 8.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 147 -1.650102 -0.555409 1 U fyzz 72 0.599129 -1.633140 1 U fyyz - 137 1.583255 0.532909 1 U fyzz 62 -0.574857 1.566980 1 U fyyz - 144 -0.343986 1.205287 1 U fxzz 142 0.475145 -1.154402 1 U fxyy - 134 0.330051 -1.156460 1 U fxzz 132 -0.455897 1.107636 1 U fxyy - 74 -0.224849 0.713847 1 U fzzz 145 0.696885 0.268568 1 U fyyy + 67 -1.137183 -1.362961 1 U fxxz 57 1.091112 1.307743 1 U fxxz + 140 1.141275 -1.069884 1 U fxxy 144 0.911764 1.216193 1 U fxzz + 130 -1.095038 1.026540 1 U fxxy 134 -0.874825 -1.166921 1 U fxzz + 142 0.743536 0.661984 1 U fxyy 132 -0.713413 -0.635165 1 U fxyy + 139 -0.551767 -0.626059 1 U fxxx 147 -0.700970 0.393627 1 U fyzz - Vector 89 Occ=0.000000D+00 E=-6.129701D-01 - MO Center= 1.8D-08, -4.8D-10, -6.9D-09, r^2= 1.8D+00 + Vector 89 Occ=0.000000D+00 E=-6.129664D-01 + MO Center= -1.7D-08, -2.7D-08, -1.4D-08, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 140 0.179682 1.718233 1 U fxxy 67 1.710978 -0.237785 1 U fxxz - 130 -0.172403 -1.648627 1 U fxxy 57 -1.641665 0.228152 1 U fxxz - 142 -1.294675 0.086607 1 U fxyy 144 -1.277234 0.226494 1 U fxzz - 132 1.242227 -0.083098 1 U fxyy 134 1.225492 -0.217318 1 U fxzz - 139 0.857303 -0.104367 1 U fxxx 129 -0.822573 0.100139 1 U fxxx + 143 -1.098681 -3.019192 1 U fxyz 133 1.054170 2.896874 1 U fxyz + 70 -1.006431 0.366226 1 U fxzz 141 -1.006424 0.366225 1 U fxxz + 68 1.006404 -0.366230 1 U fxyy 66 0.366230 1.006387 1 U fxxy + 146 1.006374 -0.366225 1 U fyyz 73 -0.366226 -1.006365 1 U fyzz + 60 0.965658 -0.351389 1 U fxzz 131 0.965650 -0.351388 1 U fxxz - Vector 90 Occ=0.000000D+00 E=-6.129701D-01 - MO Center= 3.2D-08, -5.2D-09, -4.5D-09, r^2= 2.8D+00 + Vector 90 Occ=0.000000D+00 E=-6.129664D-01 + MO Center= -2.9D-08, -2.4D-08, -2.7D-08, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 66 0.192848 1.717412 1 U fxxy 141 1.721604 -0.134669 1 U fxxz - 56 -0.185035 -1.647838 1 U fxxy 131 -1.651861 0.129214 1 U fxxz - 68 1.284593 -0.192848 1 U fxyy 70 1.294670 -0.052790 1 U fxzz - 58 -1.232553 0.185035 1 U fxyy 60 -1.242222 0.050651 1 U fxzz - 65 -0.859754 0.081879 1 U fxxx 55 0.824925 -0.078562 1 U fxxx + 69 1.884479 -2.602183 1 U fxyz 59 -1.808133 2.496760 1 U fxyz + 147 -0.628175 0.867398 1 U fyzz 72 -0.867397 -0.628169 1 U fyyz + 140 0.628169 -0.867396 1 U fxxy 142 0.867394 0.628161 1 U fxyy + 67 0.867391 0.628144 1 U fxxz 144 -0.867390 -0.628142 1 U fxzz + 137 0.602726 -0.832257 1 U fyzz 62 0.832256 0.602720 1 U fyyz - Vector 91 Occ=0.000000D+00 E=-6.020864D-01 - MO Center= 5.7D-09, -2.8D-09, -8.1D-09, r^2= 1.8D+00 + Vector 91 Occ=0.000000D+00 E=-6.020828D-01 + MO Center= -1.8D-08, -1.7D-08, -1.1D-08, r^2= 9.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 147 0.503212 1.050315 1 U fyzz 72 1.051162 -0.501155 1 U fyyz - 137 -0.493275 -1.029573 1 U fyzz 62 -1.030404 0.491259 1 U fyyz - 142 1.012304 -0.485156 1 U fxyy 67 1.012319 -0.484992 1 U fxxz - 140 0.483099 1.013151 1 U fxxy 144 1.013166 -0.482935 1 U fxzz - 132 -0.992313 0.475575 1 U fxyy 57 -0.992328 0.475415 1 U fxxz + 143 -3.579398 -1.362605 1 U fxyz 133 3.508705 1.335693 1 U fxyz + 123 -0.919815 -0.350155 1 U fxyz 73 0.894863 0.340665 1 U fyzz + 70 0.340648 -0.894863 1 U fxzz 68 -0.340645 0.894857 1 U fxyy + 66 -0.894842 -0.340657 1 U fxxy 141 0.340655 -0.894836 1 U fxxz + 146 -0.340638 0.894836 1 U fyyz 63 -0.877189 -0.333937 1 U fyzz - Vector 92 Occ=0.000000D+00 E=-6.020864D-01 - MO Center= 2.1D-08, -3.2D-09, -3.4D-09, r^2= 2.1D+00 + Vector 92 Occ=0.000000D+00 E=-6.020828D-01 + MO Center= -1.9D-08, -2.1D-08, -2.0D-08, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 73 0.001141 -1.164710 1 U fyzz 146 -1.164587 0.001081 1 U fyyz - 63 -0.001118 1.141709 1 U fyzz 136 1.141589 -0.001060 1 U fyyz - 141 -1.122524 -0.001081 1 U fxxz 68 1.122459 0.001239 1 U fxyy - 70 1.122402 -0.001141 1 U fxzz 66 -0.000983 -1.122337 1 U fxxy - 131 1.100357 0.001060 1 U fxxz 58 -1.100293 -0.001215 1 U fxyy + 69 -1.716555 3.423774 1 U fxyz 59 1.682653 -3.356154 1 U fxyz + 49 -0.441111 0.879823 1 U fxyz 144 -0.855961 -0.429157 1 U fxzz + 142 0.855957 0.429155 1 U fxyy 147 -0.429135 0.855952 1 U fyzz + 72 -0.855934 -0.429142 1 U fyyz 140 0.429123 -0.855930 1 U fxxy + 67 0.855925 0.429121 1 U fxxz 134 0.839056 0.420681 1 U fxzz - Vector 93 Occ=0.000000D+00 E=-6.020864D-01 - MO Center= 1.4D-09, -6.0D-09, -2.0D-09, r^2= 1.8D+00 + Vector 93 Occ=0.000000D+00 E=-6.020828D-01 + MO Center= -3.2D-08, -2.0D-08, -3.1D-09, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 72 1.535445 -0.757310 1 U fyyz 147 0.760543 1.533236 1 U fyzz - 62 -1.505125 0.742355 1 U fyyz 137 -0.745524 -1.502959 1 U fyzz - 142 -1.083534 0.038602 1 U fxyy 140 -0.041835 -1.081325 1 U fxxy - 132 1.062137 -0.037840 1 U fxyy 130 0.041009 1.059971 1 U fxxy - 144 -0.491018 0.740276 1 U fxzz 67 -0.493227 0.737044 1 U fxxz + 146 -1.846473 0.152843 1 U fyyz 73 -0.152833 -1.846463 1 U fyzz + 136 1.810004 -0.149825 1 U fyyz 63 0.149814 1.809995 1 U fyzz + 68 -1.247802 0.000001 1 U fxyy 66 -0.000010 1.247792 1 U fxxy + 58 1.223157 -0.000001 1 U fxyy 56 0.000009 -1.223148 1 U fxxy + 141 0.598722 -0.152843 1 U fxxz 70 -0.598713 0.152833 1 U fxzz - Vector 94 Occ=0.000000D+00 E=-6.020864D-01 - MO Center= 1.2D-08, -3.1D-09, 4.4D-10, r^2= 1.8D+00 + Vector 94 Occ=0.000000D+00 E=-6.020828D-01 + MO Center= -3.7D-08, -2.1D-08, -3.2D-08, r^2= 2.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 146 1.547526 0.731176 1 U fyyz 73 -0.734444 1.545377 1 U fyzz - 136 -1.516967 -0.716737 1 U fyyz 63 0.719941 -1.514860 1 U fyzz - 68 1.079656 0.017654 1 U fxyy 66 0.020922 -1.077507 1 U fxxy - 58 -1.058335 -0.017305 1 U fxyy 56 -0.020509 1.056229 1 U fxxy - 70 0.507453 0.734444 1 U fxzz 141 -0.509603 -0.731176 1 U fxxz + 67 -1.645304 -0.791481 1 U fxxz 144 -1.645282 -0.791470 1 U fxzz + 57 1.612809 0.775849 1 U fxxz 134 1.612787 0.775838 1 U fxzz + 72 1.191940 0.195524 1 U fyyz 147 -0.195513 1.191918 1 U fyzz + 62 -1.168399 -0.191662 1 U fyyz 137 0.191651 -1.168377 1 U fyzz + 140 -0.595989 0.453429 1 U fxxy 142 0.453407 0.595978 1 U fxyy - Vector 95 Occ=0.000000D+00 E=-6.020864D-01 - MO Center= 1.7D-08, -1.1D-08, -1.2D-08, r^2= 2.6D+00 + Vector 95 Occ=0.000000D+00 E=-6.020828D-01 + MO Center= 3.4D-09, -1.9D-08, -1.0D-08, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 70 -1.509399 -0.456003 1 U fxzz 141 1.506164 0.459202 1 U fxxz - 60 1.479593 0.446998 1 U fxzz 131 -1.476421 -0.450134 1 U fxxz - 68 1.529289 -0.013442 1 U fxyy 66 -0.010243 -1.526054 1 U fxxy - 58 -1.499090 0.013177 1 U fxyy 56 0.010041 1.495918 1 U fxxy - 147 0.060402 -0.536485 1 U fyzz 72 -0.533715 -0.060095 1 U fyyz + 140 -1.349831 1.010250 1 U fxxy 142 1.010236 1.349825 1 U fxyy + 130 1.323172 -0.990297 1 U fxxy 132 -0.990284 -1.323166 1 U fxyy + 147 0.862041 -1.083721 1 U fyzz 72 -1.083708 -0.862036 1 U fyyz + 137 -0.845016 1.062318 1 U fyzz 62 1.062304 0.845010 1 U fyyz + 74 0.336749 0.449941 1 U fzzz 64 -0.330099 -0.441055 1 U fzzz - Vector 96 Occ=0.000000D+00 E=-6.020864D-01 - MO Center= 1.3D-08, -4.6D-10, -6.8D-09, r^2= 1.5D+00 + Vector 96 Occ=0.000000D+00 E=-6.020828D-01 + MO Center= -4.3D-08, -2.9D-08, -4.9D-08, r^2= 2.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 144 1.388131 -0.751813 1 U fxzz 67 1.384345 -0.754289 1 U fxxz - 134 -1.360719 0.736966 1 U fxzz 57 -1.357008 0.739393 1 U fxxz - 142 -1.497513 0.294783 1 U fxyy 140 -0.297258 -1.493727 1 U fxxy - 132 1.467941 -0.288961 1 U fxyy 130 0.291388 1.464230 1 U fxxy - 73 0.166677 0.516249 1 U fyzz 146 0.513595 -0.165816 1 U fyyz + 141 1.721361 -0.121499 1 U fxxz 70 -1.721348 0.121502 1 U fxzz + 131 -1.687363 0.119099 1 U fxxz 60 1.687351 -0.119102 1 U fxzz + 66 0.000006 -1.366105 1 U fxxy 68 1.366092 0.000002 1 U fxyy + 56 -0.000005 1.339124 1 U fxxy 58 -1.339112 -0.000002 1 U fxyy + 71 0.040499 0.573784 1 U fyyy 61 -0.039699 -0.562452 1 U fyyy - Vector 97 Occ=0.000000D+00 E=-6.020864D-01 - MO Center= 4.0D-09, 2.0D-10, -3.0D-09, r^2= 9.3D-01 + Vector 97 Occ=0.000000D+00 E=-6.020828D-01 + MO Center= -5.0D-08, -1.7D-08, -1.7D-08, r^2= 2.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 -3.468183 -1.617759 1 U fxyz 133 3.399695 1.585813 1 U fxyz - 123 -0.891239 -0.415725 1 U fxyz 66 -0.868694 -0.408272 1 U fxxy - 141 0.408732 -0.868409 1 U fxxz 73 0.865682 0.407947 1 U fyzz - 146 -0.400933 0.868409 1 U fyyz 70 0.400148 -0.865682 1 U fxzz - 68 -0.400608 0.865397 1 U fxyy 56 0.851540 0.400210 1 U fxxy + 146 -1.138129 0.000005 1 U fyyz 73 -0.000001 -1.138122 1 U fyzz + 70 1.138092 0.000001 1 U fxzz 66 0.000001 -1.138085 1 U fxxy + 141 -1.138085 -0.000005 1 U fxxz 68 1.138079 0.000005 1 U fxyy + 136 1.115651 -0.000005 1 U fyyz 63 0.000001 1.115644 1 U fyzz + 60 -1.115615 -0.000001 1 U fxzz 56 -0.000001 1.115608 1 U fxxy - Vector 98 Occ=0.000000D+00 E=-6.020864D-01 - MO Center= 6.2D-09, -2.6D-09, -2.4D-09, r^2= 1.1D+00 + Vector 98 Occ=0.000000D+00 E=-6.020828D-01 + MO Center= -2.4D-10, -2.4D-10, -7.1D-10, r^2= 3.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 -1.057079 -3.678046 1 U fxyz 59 1.036204 3.605414 1 U fxyz - 49 -0.271644 -0.945169 1 U fxyz 140 0.267792 0.921716 1 U fxxy - 67 -0.921512 0.268290 1 U fxxz 147 -0.267946 -0.918707 1 U fyzz - 72 0.920316 -0.260593 1 U fyyz 144 0.917512 -0.260249 1 U fxzz - 142 -0.917307 0.260747 1 U fxyy 130 -0.262504 -0.903515 1 U fxxy + 144 0.135573 1.130029 1 U fxzz 67 0.135577 1.130027 1 U fxxz + 140 -1.129984 0.135568 1 U fxxy 142 0.135572 1.129982 1 U fxyy + 72 0.135562 1.129976 1 U fyyz 147 -1.129974 0.135566 1 U fyzz + 134 -0.132895 -1.107711 1 U fxzz 57 -0.132899 -1.107709 1 U fxxz + 130 1.107667 -0.132890 1 U fxxy 132 -0.132895 -1.107665 1 U fxyy - Vector 99 Occ=0.000000D+00 E=-5.927317D-01 - MO Center= 1.5D-08, -8.4D-10, -4.3D-08, r^2= 3.8D+00 + Vector 99 Occ=0.000000D+00 E=-5.927283D-01 + MO Center= 2.2D-08, 1.8D-08, 2.8D-07, r^2= 5.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 92 0.937000 0.649338 1 U px 20 0.937000 0.649338 1 U pz - 93 -0.649338 0.937000 1 U py 139 -0.797384 -0.552585 1 U fxxx - 145 0.552585 -0.797384 1 U fyyy 74 -0.797384 -0.552585 1 U fzzz - 144 -0.797384 -0.552584 1 U fxzz 142 -0.797384 -0.552584 1 U fxyy - 67 -0.797384 -0.552584 1 U fxxz 140 0.552584 -0.797384 1 U fxxy + 92 1.129582 -0.152549 1 U px 20 1.129582 -0.152549 1 U pz + 93 0.152549 1.129582 1 U py 147 -0.129816 -0.961255 1 U fyzz + 142 -0.961255 0.129816 1 U fxyy 144 -0.961255 0.129816 1 U fxzz + 72 -0.961255 0.129816 1 U fyyz 67 -0.961255 0.129816 1 U fxxz + 140 -0.129816 -0.961255 1 U fxxy 139 -0.961255 0.129816 1 U fxxx - Vector 100 Occ=0.000000D+00 E=-5.927317D-01 - MO Center= 6.4D-08, -9.8D-10, -9.3D-10, r^2= 5.6D+00 + Vector 100 Occ=0.000000D+00 E=-5.927283D-01 + MO Center= 2.8D-07, 1.8D-08, 1.4D-08, r^2= 5.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 18 -1.140004 0.000000 1 U px 94 1.140004 0.000000 1 U pz - 19 0.000000 1.140004 1 U py 65 0.970140 0.000000 1 U fxxx - 71 0.000000 -0.970140 1 U fyyy 148 -0.970140 0.000000 1 U fzzz - 68 0.970140 0.000000 1 U fxyy 70 0.970140 0.000000 1 U fxzz - 141 -0.970140 0.000000 1 U fxxz 66 0.000000 -0.970140 1 U fxxy + 94 1.139836 0.000000 1 U pz 19 0.000000 1.139836 1 U py + 18 -1.139836 0.000000 1 U px 66 0.000000 -0.969981 1 U fxxy + 141 -0.969981 0.000000 1 U fxxz 73 0.000000 -0.969981 1 U fyzz + 146 -0.969981 0.000000 1 U fyyz 68 0.969981 0.000000 1 U fxyy + 70 0.969981 0.000000 1 U fxzz 65 0.969981 0.000000 1 U fxxx - Vector 101 Occ=0.000000D+00 E=-5.442650D-01 - MO Center= 6.6D-09, 4.6D-09, 1.8D-08, r^2= 3.1D+00 + Vector 101 Occ=0.000000D+00 E=-5.442616D-01 + MO Center= 1.8D-08, -4.7D-09, 2.0D-07, r^2= 2.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 -3.021149 0.172834 1 U px 142 2.509476 -0.143562 1 U fxyy - 144 2.509476 -0.143562 1 U fxzz 139 2.509476 -0.143562 1 U fxxx - 17 1.618200 0.521016 1 U pz 92 -1.614026 0.092335 1 U px - 90 0.693850 1.402949 1 U py 72 -1.344136 -0.432775 1 U fyyz - 74 -1.344136 -0.432775 1 U fzzz 67 -1.344136 -0.432775 1 U fxxz + 89 -1.564167 -1.757589 1 U px 139 1.299273 1.459938 1 U fxxx + 144 1.299273 1.459938 1 U fxzz 142 1.299273 1.459938 1 U fxyy + 17 1.614971 0.295957 1 U pz 16 -0.110669 1.606592 1 U py + 91 -1.528341 0.000000 1 U pz 90 -1.461632 -0.050803 1 U py + 67 -1.341473 -0.245836 1 U fxxz 74 -1.341473 -0.245836 1 U fzzz - Vector 102 Occ=0.000000D+00 E=-5.442650D-01 - MO Center= 1.8D-07, -5.2D-08, -1.2D-08, r^2= 1.0D+01 + Vector 102 Occ=0.000000D+00 E=-5.442616D-01 + MO Center= 6.0D-07, 5.4D-07, 5.9D-07, r^2= 8.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 -2.821315 -1.090133 1 U px 68 2.343486 0.905504 1 U fxyy - 70 2.343486 0.905504 1 U fxzz 65 2.343486 0.905504 1 U fxxx - 91 -1.691162 0.000000 1 U pz 18 -1.507265 -0.582395 1 U px - 16 1.090133 -1.130152 1 U py 146 1.404741 0.000000 1 U fyyz - 148 1.404741 0.000000 1 U fzzz 141 1.404741 0.000000 1 U fxxz + 15 1.648626 -1.480389 1 U px 65 -1.369429 1.229683 1 U fxxx + 70 -1.369429 1.229683 1 U fxzz 68 -1.369428 1.229683 1 U fxyy + 90 0.071035 -1.700145 1 U py 91 1.639536 0.000000 1 U pz + 17 1.604157 0.190696 1 U pz 16 1.480389 0.009090 1 U py + 145 -0.059005 1.412223 1 U fyyy 147 -0.059005 1.412223 1 U fyzz - Vector 103 Occ=0.000000D+00 E=-5.442650D-01 - MO Center= 4.9D-08, -6.9D-09, 1.3D-07, r^2= 8.1D+00 + Vector 103 Occ=0.000000D+00 E=-5.442616D-01 + MO Center= 9.8D-10, 1.5D-09, -7.8D-10, r^2= 3.7D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 2.629095 0.491157 1 U pz 90 -0.180516 -2.636039 1 U py - 67 -2.183821 -0.407973 1 U fxxz 72 -2.183821 -0.407973 1 U fyyz - 74 -2.183821 -0.407973 1 U fzzz 140 0.149943 2.189590 1 U fxxy - 147 0.149943 2.189590 1 U fyzz 145 0.149943 2.189589 1 U fyyy - 20 1.404574 0.262397 1 U pz 93 -0.096440 -1.408284 1 U py + 89 -1.628029 -1.407701 1 U px 139 1.352320 1.169305 1 U fxxx + 142 1.352320 1.169305 1 U fxyy 144 1.352320 1.169305 1 U fxzz + 16 -0.145489 -1.748737 1 U py 91 1.673659 0.000000 1 U pz + 90 0.132250 1.543576 1 U py 17 0.084453 1.539951 1 U pz + 71 0.120850 1.452585 1 U fyyy 73 0.120850 1.452585 1 U fyzz - Vector 104 Occ=0.000000D+00 E=-5.442650D-01 - MO Center= 2.5D-09, 7.7D-09, -9.6D-10, r^2= 5.2D-01 + Vector 104 Occ=0.000000D+00 E=-5.442616D-01 + MO Center= 1.7D-08, 1.6D-08, 1.6D-08, r^2= 5.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 2.681050 0.000000 1 U pz 16 0.658139 -2.557199 1 U py - 141 -2.226977 0.000000 1 U fxxz 146 -2.226977 0.000000 1 U fyyz - 148 -2.226977 0.000000 1 U fzzz 66 -0.546674 2.124101 1 U fxxy - 73 -0.546674 2.124101 1 U fyzz 71 -0.546674 2.124101 1 U fyyy - 94 1.432330 0.000000 1 U pz 19 0.351606 -1.366164 1 U py + 15 1.714111 1.522866 1 U px 65 -1.423824 -1.264966 1 U fxxx + 70 -1.423824 -1.264966 1 U fxzz 68 -1.423824 -1.264966 1 U fxyy + 90 -1.664541 0.081803 1 U py 17 -0.196245 -1.577813 1 U pz + 91 1.544976 0.000000 1 U pz 16 -1.522866 0.169135 1 U py + 145 1.382648 -0.067949 1 U fyyy 147 1.382648 -0.067949 1 U fyzz - Vector 105 Occ=0.000000D+00 E=-4.493886D-01 - MO Center= 1.3D-06, 2.1D-07, 1.2D-08, r^2= 1.3D+01 + Vector 105 Occ=0.000000D+00 E=-4.493842D-01 + MO Center= 1.5D-06, 7.7D-07, 1.1D-06, r^2= 1.3D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 -9.216951 1.835618 1 U s 4 9.216784 -1.835605 1 U s - 79 -7.591257 1.511870 1 U s 5 7.591165 -1.511828 1 U s - 113 3.668092 -0.730533 1 U dxx 118 3.668092 -0.730533 1 U dzz - 116 3.668092 -0.730533 1 U dyy 39 -3.668043 0.730516 1 U dxx - 42 -3.668043 0.730516 1 U dyy 44 -3.668043 0.730516 1 U dzz + 4 -9.396957 9.399603 1 U s 5 -7.739122 7.741302 1 U s + 44 3.739571 -3.740624 1 U dzz 42 3.739571 -3.740624 1 U dyy + 39 3.739571 -3.740624 1 U dxx 3 3.270277 -3.271198 1 U s + 36 2.507194 -2.507900 1 U dyy 33 2.507194 -2.507900 1 U dxx + 38 2.507194 -2.507900 1 U dzz 32 1.290527 -1.290891 1 U dzz - Vector 106 Occ=0.000000D+00 E=-4.493886D-01 - MO Center= 8.5D-07, 6.2D-08, 3.1D-07, r^2= 8.1D+00 + Vector 106 Occ=0.000000D+00 E=-4.493842D-01 + MO Center= 3.7D-09, 4.2D-11, -3.5D-09, r^2= 7.2D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 7.350087 -5.856436 1 U s 78 7.349969 -5.856316 1 U s - 5 6.053689 -4.823461 1 U s 79 6.053598 -4.823417 1 U s - 39 -2.925138 2.330695 1 U dxx 44 -2.925138 2.330695 1 U dzz - 42 -2.925138 2.330695 1 U dyy 113 -2.925094 2.330669 1 U dxx - 116 -2.925094 2.330669 1 U dyy 118 -2.925094 2.330669 1 U dzz + 78 13.291174 -0.005143 1 U s 79 10.946312 -0.004235 1 U s + 118 -5.289297 0.002047 1 U dzz 116 -5.289297 0.002047 1 U dyy + 113 -5.289297 0.002047 1 U dxx 77 -4.625522 0.001790 1 U s + 107 -3.546207 0.001372 1 U dxx 110 -3.546207 0.001372 1 U dyy + 112 -3.546207 0.001372 1 U dzz 106 -1.825338 0.000706 1 U dzz - Vector 107 Occ=0.000000D+00 E=-2.155768D-01 - MO Center= -1.6D-05, -1.4D-09, 6.8D-07, r^2= 3.5D+00 + Vector 107 Occ=0.000000D+00 E=-2.155723D-01 + MO Center= -1.3D-06, -5.0D-10, -4.7D-05, r^2= 3.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 -16.633066 1 U py 91 -16.633066 0.000000 1 U pz - 15 16.633066 0.000000 1 U px 71 0.000000 7.678818 1 U fyyy - 148 7.678818 0.000000 1 U fzzz 65 -7.678818 0.000000 1 U fxxx - 66 0.000000 7.678818 1 U fxxy 141 7.678818 0.000000 1 U fxxz - 73 0.000000 7.678818 1 U fyzz 146 7.678818 0.000000 1 U fyyz + 17 15.845929 5.091794 1 U pz 90 -5.091794 15.845929 1 U py + 89 15.845929 5.091794 1 U px 72 -7.315435 -2.350679 1 U fyyz + 67 -7.315435 -2.350679 1 U fxxz 147 2.350679 -7.315435 1 U fyzz + 140 2.350679 -7.315435 1 U fxxy 142 -7.315435 -2.350679 1 U fxyy + 144 -7.315435 -2.350679 1 U fxzz 74 -7.315435 -2.350679 1 U fzzz - Vector 108 Occ=0.000000D+00 E=-2.155768D-01 - MO Center= -1.3D-07, -1.3D-09, -2.8D-06, r^2= 3.3D+00 + Vector 108 Occ=0.000000D+00 E=-2.155723D-01 + MO Center= -4.9D-05, -5.5D-10, 1.2D-06, r^2= 3.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 4.035515 -16.136094 1 U py 17 -16.136094 -4.035515 1 U pz - 89 -16.136094 -4.035515 1 U px 145 -1.863035 7.449386 1 U fyyy - 74 7.449386 1.863035 1 U fzzz 139 7.449386 1.863035 1 U fxxx - 140 -1.863035 7.449386 1 U fxxy 67 7.449386 1.863035 1 U fxxz - 147 -1.863035 7.449386 1 U fyzz 72 7.449386 1.863035 1 U fyyz + 91 -16.643913 0.000000 1 U pz 16 0.000000 -16.643913 1 U py + 15 16.643913 0.000000 1 U px 146 7.683833 0.000000 1 U fyyz + 141 7.683833 0.000000 1 U fxxz 66 0.000000 7.683833 1 U fxxy + 73 0.000000 7.683833 1 U fyzz 70 -7.683833 0.000000 1 U fxzz + 68 -7.683833 0.000000 1 U fxyy 148 7.683833 0.000000 1 U fzzz - Vector 109 Occ=0.000000D+00 E=-1.972757D-01 - MO Center= 6.6D-06, -4.7D-07, -7.7D-06, r^2= 1.0D+01 + Vector 109 Occ=0.000000D+00 E=-1.972741D-01 + MO Center= 4.5D-07, -1.6D-09, -4.5D-07, r^2= 1.2D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 55.575863 -6.251857 1 U s 4 -55.574801 6.251685 1 U s - 77 -16.921083 1.903485 1 U s 3 16.920746 -1.903444 1 U s - 107 -15.517242 1.745570 1 U dxx 112 -15.517242 1.745570 1 U dzz - 110 -15.517242 1.745570 1 U dyy 33 15.516945 -1.745523 1 U dxx - 36 15.516945 -1.745523 1 U dyy 38 15.516945 -1.745523 1 U dzz + 78 79.086310 -0.034636 1 U s 77 -24.079226 0.010546 1 U s + 107 -22.081554 0.009671 1 U dxx 110 -22.081554 0.009671 1 U dyy + 112 -22.081554 0.009671 1 U dzz 79 13.387659 -0.005863 1 U s + 118 -10.944481 0.004793 1 U dzz 113 -10.944481 0.004793 1 U dxx + 116 -10.944481 0.004793 1 U dyy 106 -4.870662 0.002133 1 U dzz - Vector 110 Occ=0.000000D+00 E=-1.972756D-01 - MO Center= 3.7D-06, -3.7D-07, 8.9D-06, r^2= 1.0D+01 + Vector 110 Occ=0.000000D+00 E=-1.972741D-01 + MO Center= 4.5D-05, -1.2D-05, 1.7D-05, r^2= 1.0D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -55.456333 7.235824 1 U s 78 -55.455261 7.235736 1 U s - 3 16.884687 -2.203084 1 U s 77 16.884350 -2.203044 1 U s - 33 15.483868 -2.020302 1 U dxx 38 15.483868 -2.020302 1 U dzz - 36 15.483868 -2.020302 1 U dyy 107 15.483568 -2.020277 1 U dxx - 110 15.483568 -2.020277 1 U dyy 112 15.483568 -2.020277 1 U dzz + 4 55.918033 -55.926910 1 U s 3 -17.025234 17.027937 1 U s + 38 -15.612779 15.615257 1 U dzz 36 -15.612779 15.615257 1 U dyy + 33 -15.612779 15.615257 1 U dxx 5 9.465754 -9.467257 1 U s + 44 -7.738303 7.739532 1 U dzz 39 -7.738303 7.739532 1 U dxx + 42 -7.738303 7.739532 1 U dyy 30 -3.443805 3.444352 1 U dyy - Vector 111 Occ=0.000000D+00 E=-9.570994D-02 - MO Center= 3.2D-09, 2.1D-08, -4.3D-09, r^2= 1.9D-01 + Vector 111 Occ=0.000000D+00 E=-9.570575D-02 + MO Center= -1.5D-08, -9.7D-09, 2.2D-08, r^2= 3.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 25.291887 0.000000 1 U pz 16 5.156464 -24.555923 1 U py - 141 -11.130364 0.000000 1 U fxxz 146 -11.130364 0.000000 1 U fyyz - 148 -11.130364 0.000000 1 U fzzz 66 -2.269238 10.806484 1 U fxxy - 73 -2.269238 10.806484 1 U fyzz 71 -2.269238 10.806484 1 U fyyy - 15 0.735964 -5.156464 1 U px 88 -5.140502 0.000000 1 U pz + 90 10.463379 -16.918830 1 U py 17 17.223788 -6.678799 1 U pz + 89 -0.304958 17.142178 1 U px 15 -10.550986 6.594051 1 U px + 91 -10.464948 0.000000 1 U pz 145 -4.604690 7.445583 1 U fyyy + 147 -4.604690 7.445583 1 U fyzz 140 -4.604690 7.445583 1 U fxxy + 74 -7.579788 2.939184 1 U fzzz 72 -7.579788 2.939184 1 U fyyz - Vector 112 Occ=0.000000D+00 E=-9.570994D-02 - MO Center= 9.8D-08, -4.6D-08, 5.1D-07, r^2= 4.0D+00 + Vector 112 Occ=0.000000D+00 E=-9.570575D-02 + MO Center= 5.8D-08, -1.4D-07, 8.7D-08, r^2= 2.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 -23.764244 -8.434626 1 U pz 90 -3.332972 24.921042 1 U py - 67 10.458085 3.711880 1 U fxxz 72 10.458084 3.711880 1 U fyyz - 74 10.458084 3.711880 1 U fzzz 140 1.466762 -10.967164 1 U fxxy - 147 1.466762 -10.967164 1 U fyzz 145 1.466762 -10.967164 1 U fyyy - 89 -1.156798 5.101654 1 U px 14 4.830013 1.714313 1 U pz + 16 -15.836810 -11.893911 1 U py 91 18.428009 0.000000 1 U pz + 15 6.534097 15.836810 1 U px 89 -12.329967 -2.335603 1 U px + 17 9.834628 -3.843836 1 U pz 71 6.969412 5.234234 1 U fyyy + 73 6.969412 5.234234 1 U fyzz 66 6.969412 5.234234 1 U fxxy + 148 -8.109738 0.000000 1 U fzzz 146 -8.109738 0.000000 1 U fyyz - Vector 113 Occ=0.000000D+00 E=-9.570994D-02 - MO Center= 3.0D-06, -9.0D-07, -3.2D-07, r^2= 5.8D+00 + Vector 113 Occ=0.000000D+00 E=-9.570575D-02 + MO Center= 4.6D-07, -2.3D-07, -1.5D-07, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 27.591133 8.466890 1 U px 91 15.564590 0.000000 1 U pz - 16 -8.466890 12.026543 1 U py 68 -12.142209 -3.726079 1 U fxyy - 70 -12.142209 -3.726079 1 U fxzz 65 -12.142209 -3.726079 1 U fxxx - 146 -6.849610 0.000000 1 U fyyz 148 -6.849610 0.000000 1 U fzzz - 141 -6.849610 0.000000 1 U fxxz 73 3.726079 -5.292599 1 U fyzz + 90 -16.316034 12.189106 1 U py 17 3.925178 -17.908643 1 U pz + 89 -16.114285 1.592609 1 U px 15 -12.118888 -5.911849 1 U px + 91 -10.268303 0.000000 1 U pz 145 7.180307 -5.364142 1 U fyyy + 147 7.180307 -5.364142 1 U fyzz 140 7.180307 -5.364142 1 U fxxy + 74 -1.727380 7.881177 1 U fzzz 72 -1.727380 7.881177 1 U fyyz - Vector 114 Occ=0.000000D+00 E=-9.570994D-02 - MO Center= -2.7D-08, 1.7D-08, 1.9D-07, r^2= 1.7D+00 + Vector 114 Occ=0.000000D+00 E=-9.570575D-02 + MO Center= 1.9D-06, 5.8D-06, 8.1D-07, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 28.715655 -2.927505 1 U px 17 -15.381321 -3.046570 1 U pz - 90 -5.974075 -13.334334 1 U py 142 -12.637084 1.288326 1 U fxyy - 144 -12.637084 1.288326 1 U fxzz 139 -12.637084 1.288326 1 U fxxx - 72 6.768957 1.340724 1 U fyyz 74 6.768957 1.340724 1 U fzzz - 67 6.768957 1.340724 1 U fxxz 147 2.629050 5.868127 1 U fyzz + 16 15.423508 -13.434377 1 U py 91 18.383569 0.000000 1 U pz + 15 4.949192 -15.423508 1 U px 89 3.185399 12.989094 1 U px + 17 2.138777 -9.951844 1 U pz 71 -6.787527 5.912157 1 U fyyy + 73 -6.787527 5.912157 1 U fyzz 66 -6.787527 5.912157 1 U fxxy + 148 -8.090181 0.000000 1 U fzzz 146 -8.090181 0.000000 1 U fyyz - Vector 115 Occ=0.000000D+00 E= 7.105696D-01 - MO Center= 1.6D-06, 6.7D-08, 3.9D-08, r^2= 1.7D+00 + Vector 115 Occ=0.000000D+00 E= 7.105723D-01 + MO Center= -1.1D-05, -2.2D-08, -1.3D-06, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 -29.265914 0.000000 1 U px 16 0.000000 29.265914 1 U py - 91 29.265914 0.000000 1 U pz 65 11.802170 0.000000 1 U fxxx - 71 0.000000 -11.802170 1 U fyyy 148 -11.802170 0.000000 1 U fzzz - 70 11.802170 0.000000 1 U fxzz 68 11.802170 0.000000 1 U fxyy - 66 0.000000 -11.802170 1 U fxxy 73 0.000000 -11.802170 1 U fyzz + 15 -29.078362 0.000000 1 U px 91 29.078362 0.000000 1 U pz + 16 0.000000 29.078362 1 U py 68 11.726537 0.000000 1 U fxyy + 70 11.726537 0.000000 1 U fxzz 141 -11.726537 0.000000 1 U fxxz + 146 -11.726537 0.000000 1 U fyyz 73 0.000000 -11.726537 1 U fyzz + 66 0.000000 -11.726537 1 U fxxy 65 11.726537 0.000000 1 U fxxx --------------------------------------------- @@ -12596,17 +12601,17 @@ task sodft energy alpha 41 42 43 44 45 46 47 48 49 50 - beta 11 2 11 2 9 10 11 9 9 9 + beta 11 2 10 2 9 10 11 9 9 9 overlap 0.000 0.002 0.000 0.002 0.033 0.033 0.033 0.033 0.000 0.033 alpha 51 52 53 54 55 56 57 58 59 60 - beta 10 11 10 11 9 10 11 9 9 9 + beta 10 11 10 11 9 10 11 9 2 9 overlap 0.033 0.033 0.033 0.033 0.052 0.052 0.052 0.052 0.000 0.052 alpha 61 62 63 64 65 66 67 68 69 70 - beta 10 11 10 11 9 10 11 9 9 9 + beta 10 11 10 11 9 10 11 9 2 9 overlap 0.052 0.052 0.052 0.052 0.069 0.069 0.069 0.069 0.000 0.069 @@ -12620,7 +12625,7 @@ task sodft energy = 0.0914 (Exact = 0.0000) - Task times cpu: 113.1s wall: 113.2s + Task times cpu: 29.4s wall: 29.7s NWChem Input Module @@ -12732,44 +12737,44 @@ task sodft energy Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 U 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - Time prior to 1st pass: 251.0 + Time prior to 1st pass: 105.7 - Grid_pts file = ./u_sodft_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/u_sodft_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 68 Max. recs in file = 560267 + Max. records in memory = 18 Max. recs in file = 111194 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.26 12258450 - Stack Space remaining (MW): 13.06 13061188 + Heap Space remaining (MW): 16.15 16149700 + Stack Space remaining (MW): 16.34 16337988 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -43.7513651828 -4.38D+01 6.94D-02 7.27D+00 259.8 + d= 0,ls=0.0,diis 1 -43.7513651872 -4.38D+01 6.94D-02 7.27D+00 110.8 6.94D-02 7.27D+00 - d= 0,ls=0.0,diis 2 -44.6336634188 -8.82D-01 6.75D-03 3.46D-02 275.5 + d= 0,ls=0.0,diis 2 -44.6336634261 -8.82D-01 6.75D-03 3.46D-02 119.8 6.75D-03 3.46D-02 - d= 0,ls=0.0,diis 3 -44.6386688929 -5.01D-03 3.76D-04 1.46D-04 291.2 + d= 0,ls=0.0,diis 3 -44.6386689011 -5.01D-03 3.76D-04 1.46D-04 131.1 3.76D-04 1.46D-04 - d= 0,ls=0.0,diis 4 -44.6386954547 -2.66D-05 1.86D-05 2.80D-07 306.9 + d= 0,ls=0.0,diis 4 -44.6386954629 -2.66D-05 1.86D-05 2.80D-07 142.5 1.86D-05 2.80D-07 - d= 0,ls=0.0,diis 5 -44.6386979487 -2.49D-06 2.23D-05 2.33D-08 322.9 + d= 0,ls=0.0,diis 5 -44.6386979487 -2.49D-06 2.23D-05 2.33D-08 153.8 2.23D-05 2.33D-08 - d= 0,ls=0.0,diis 6 -44.6386979511 -2.38D-09 2.01D-05 5.30D-09 339.0 + d= 0,ls=0.0,diis 6 -44.6386979511 -2.38D-09 2.01D-05 5.30D-09 165.3 2.01D-05 5.30D-09 - d= 0,ls=0.0,diis 7 -44.6386979518 -7.07D-10 1.31D-07 2.18D-13 355.0 - 1.31D-07 2.18D-13 + d= 0,ls=0.0,diis 7 -44.6386979518 -7.06D-10 1.28D-07 2.11D-13 175.2 + 1.28D-07 2.11D-13 Total DFT energy = -44.638697951764 - One electron energy = -58.809429843664 - Coulomb energy = 17.951277620755 - Exchange-Corr. energy = -3.780545728855 + One electron energy = -58.809429843662 + Coulomb energy = 17.951277620752 + Exchange-Corr. energy = -3.780545728853 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 7.999999999999 - Total iterative time = 120.0s + Total iterative time = 80.8s @@ -12777,1141 +12782,1141 @@ task sodft energy ------------------------------------ Vector 2 Occ=1.000000D+00 E=-4.481072D+00 - MO Center= 9.5D-12, -2.8D-12, -3.7D-12, r^2= 5.5D-01 + MO Center= -9.2D-13, -5.4D-13, -7.3D-13, r^2= 3.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 2 1.224258 0.506170 1 U s 1 0.834275 0.344931 1 U s - 3 0.318811 0.131812 1 U s + 2 -0.941565 0.931859 1 U s 1 -0.641632 0.635019 1 U s + 3 -0.245194 0.242667 1 U s Vector 3 Occ=1.000000D+00 E=-3.766927D+00 - MO Center= -4.3D-12, -3.9D-13, -1.7D-14, r^2= 2.3D-01 + MO Center= 5.6D-13, -1.3D-13, -1.3D-13, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 -0.747342 1 U py 15 0.747342 0.000000 1 U px - 91 -0.747342 0.000000 1 U pz 9 -0.643048 0.000000 1 U px - 10 0.000000 0.643048 1 U py 85 0.643048 0.000000 1 U pz - 73 0.000000 0.295937 1 U fyzz 66 0.000000 0.295937 1 U fxxy - 71 0.000000 0.295937 1 U fyyy 65 -0.295937 0.000000 1 U fxxx + 91 -0.749228 0.000000 1 U pz 15 0.749228 0.000000 1 U px + 16 0.000000 -0.749228 1 U py 85 0.644671 0.000000 1 U pz + 9 -0.644671 0.000000 1 U px 10 0.000000 0.644671 1 U py + 141 0.296683 0.000000 1 U fxxz 146 0.296683 0.000000 1 U fyyz + 148 0.296683 0.000000 1 U fzzz 68 -0.296683 0.000000 1 U fxyy Vector 4 Occ=1.000000D+00 E=-3.766927D+00 - MO Center= 1.1D-12, -3.8D-13, 1.3D-12, r^2= 2.3D-01 + MO Center= -1.2D-13, -1.2D-13, 5.3D-13, r^2= 2.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 -0.068149 0.744229 1 U py 89 0.744229 0.068149 1 U px - 17 0.744229 0.068149 1 U pz 83 -0.640369 -0.058639 1 U px - 84 0.058639 -0.640369 1 U py 11 -0.640369 -0.058639 1 U pz - 147 0.026986 -0.294704 1 U fyzz 140 0.026986 -0.294704 1 U fxxy - 145 0.026986 -0.294704 1 U fyyy 139 -0.294704 -0.026986 1 U fxxx + 17 0.722704 -0.197589 1 U pz 89 0.722704 -0.197589 1 U px + 90 0.197589 0.722704 1 U py 11 -0.621849 0.170015 1 U pz + 83 -0.621849 0.170015 1 U px 84 -0.170015 -0.621849 1 U py + 67 -0.286180 0.078242 1 U fxxz 72 -0.286180 0.078242 1 U fyyz + 74 -0.286180 0.078242 1 U fzzz 144 -0.286180 0.078242 1 U fxzz Vector 5 Occ=1.000000D+00 E=-3.095395D+00 - MO Center= -1.2D-13, -4.8D-13, -2.7D-13, r^2= 1.5D-01 + MO Center= -5.2D-14, 2.5D-13, -9.2D-14, r^2= 4.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 85 0.409737 0.000000 1 U pz 84 0.377440 -0.077871 1 U py - 83 0.083439 0.351000 1 U px 9 0.289756 -0.064787 1 U px - 88 0.277948 0.000000 1 U pz 87 0.256039 -0.052824 1 U py - 86 0.056602 0.238103 1 U px 12 0.196558 -0.043949 1 U px - 91 0.189863 0.000000 1 U pz 90 0.174897 -0.036084 1 U py + 9 0.200925 -0.454900 1 U px 10 0.454900 0.040979 1 U py + 12 0.136299 -0.308584 1 U px 13 0.308584 0.027798 1 U py + 15 0.093104 -0.210791 1 U px 16 0.210791 0.018989 1 U py + 6 0.078779 -0.178357 1 U px 11 0.168636 -0.079148 1 U pz + 84 -0.012892 -0.181973 1 U py 7 0.178357 0.016067 1 U py Vector 6 Occ=1.000000D+00 E=-3.095395D+00 - MO Center= -4.1D-13, 2.2D-13, -7.6D-14, r^2= 2.3D-01 + MO Center= -2.6D-14, -8.2D-15, 1.1D-14, r^2= 3.2D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 11 0.080884 -0.397474 1 U pz 10 0.151582 -0.357665 1 U py - 9 -0.330945 -0.151582 1 U px 83 -0.121102 0.269906 1 U px - 14 0.054868 -0.269629 1 U pz 13 0.102827 -0.242624 1 U py - 12 -0.224499 -0.102827 1 U px 86 -0.082150 0.183092 1 U px - 17 0.037480 -0.184181 1 U pz 16 0.070240 -0.165734 1 U py + 84 0.433928 -0.167754 1 U py 83 0.295564 0.213434 1 U px + 87 0.294357 -0.113797 1 U py 85 0.270957 0.000000 1 U pz + 11 -0.127810 0.220493 1 U pz 10 -0.045889 -0.248203 1 U py + 86 0.200497 0.144785 1 U px 90 0.201072 -0.077733 1 U py + 88 0.183805 0.000000 1 U pz 81 0.170134 -0.065773 1 U py Vector 7 Occ=1.000000D+00 E=-3.095395D+00 - MO Center= -4.5D-14, 6.8D-14, -1.9D-13, r^2= 7.4D-02 + MO Center= -7.6D-14, -1.6D-13, -1.4D-13, r^2= 1.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 85 -0.445833 0.000000 1 U pz 84 0.348948 -0.042603 1 U py - 83 0.077256 0.319273 1 U px 88 -0.302434 0.000000 1 U pz - 10 0.097698 0.263202 1 U py 87 0.236711 -0.028900 1 U py - 86 0.052407 0.216581 1 U px 9 -0.182632 -0.097698 1 U px - 91 -0.206589 0.000000 1 U pz 13 0.066274 0.178545 1 U py + 85 -0.440493 0.000000 1 U pz 11 0.028368 0.345233 1 U pz + 9 -0.295269 -0.164024 1 U px 88 -0.298811 0.000000 1 U pz + 84 0.265694 -0.031826 1 U py 14 0.019244 0.234191 1 U pz + 12 -0.200297 -0.111267 1 U px 10 0.164024 0.145225 1 U py + 91 -0.204115 0.000000 1 U pz 87 0.180235 -0.021589 1 U py Vector 8 Occ=1.000000D+00 E=-3.095395D+00 - MO Center= 1.6D-12, -3.9D-13, -1.2D-12, r^2= 3.8D-01 + MO Center= 5.2D-15, -2.0D-15, 7.9D-15, r^2= 1.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 11 -0.342611 0.290939 1 U pz 10 0.289683 -0.192710 1 U py - 9 -0.147968 -0.289683 1 U px 14 -0.232412 0.197360 1 U pz - 84 0.096779 0.264585 1 U py 13 0.196508 -0.130726 1 U py - 12 -0.100375 -0.196508 1 U px 83 0.078026 -0.194160 1 U px - 17 -0.158758 0.134815 1 U pz 87 0.065651 0.179483 1 U py + 83 -0.292074 -0.374489 1 U px 11 0.072948 0.380001 1 U pz + 86 -0.198130 -0.254037 1 U px 85 0.276284 0.000000 1 U pz + 14 0.049484 0.257776 1 U pz 10 0.043167 -0.217223 1 U py + 89 -0.135340 -0.173530 1 U px 84 0.005511 0.219126 1 U py + 88 0.187419 0.000000 1 U pz 80 -0.114516 -0.146830 1 U px Vector 9 Occ=0.000000D+00 E=-2.658693D+00 - MO Center= 1.6D-12, -2.2D-13, -1.2D-12, r^2= 1.5D-01 + MO Center= -1.6D-13, -2.0D-13, -1.9D-13, r^2= 1.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 1.229132 0.403336 1 U fxyz 49 -1.019321 -0.337996 1 U fxyz - 47 -0.659769 -0.588357 1 U fxxz 120 0.002261 -0.811614 1 U fxxy - 46 -0.254054 -0.707351 1 U fxxy 124 0.530961 0.444442 1 U fxzz - 121 -0.398626 -0.520894 1 U fxxz 48 -0.598979 0.254054 1 U fxyy - 127 0.429486 0.425190 1 U fyzz 52 -0.057344 0.577141 1 U fyyz + 49 1.159502 -0.658976 1 U fxyz 120 0.748131 -0.876524 1 U fxxy + 127 -0.960707 0.114045 1 U fyzz 122 0.838228 0.431951 1 U fxyy + 52 0.178410 -0.715385 1 U fyyz 123 0.627906 -0.098577 1 U fxyz + 48 0.613269 0.139539 1 U fxyy 46 -0.139539 0.608526 1 U fxxy + 126 -0.387140 0.259133 1 U fyyz 121 0.372911 -0.259133 1 U fxxz Vector 10 Occ=0.000000D+00 E=-2.658693D+00 - MO Center= 1.8D-12, -1.2D-12, -4.7D-13, r^2= 1.6D-01 + MO Center= -2.1D-13, -1.8D-13, -4.5D-14, r^2= 1.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 1.239971 -0.374411 1 U fxyz 123 1.030582 -0.311935 1 U fxyz - 121 0.674088 -0.575110 1 U fxxz 46 -0.019311 0.810596 1 U fxxy - 120 0.270401 -0.699571 1 U fxxy 50 0.542088 -0.436160 1 U fxzz - 47 -0.410331 0.513005 1 U fxxz 122 0.590558 0.268295 1 U fxyy - 53 0.436160 -0.414598 1 U fyzz 126 0.043427 0.575110 1 U fyyz + 46 0.640414 -0.810902 1 U fxxy 122 0.374076 0.814908 1 U fxyy + 48 -0.543780 -0.640414 1 U fxyy 123 0.002540 0.806840 1 U fxyz + 120 0.690985 -0.360759 1 U fxxy 52 -0.044801 0.721652 1 U fyyz + 53 0.184064 0.686506 1 U fyzz 121 -0.423445 -0.458890 1 U fxxz + 126 -0.377919 0.458890 1 U fyyz 49 0.003591 -0.572632 1 U fxyz Vector 11 Occ=0.000000D+00 E=-2.658693D+00 - MO Center= 7.7D-13, 3.1D-15, -5.8D-14, r^2= 1.4D-01 + MO Center= -2.0D-13, -1.7D-13, -2.3D-13, r^2= 1.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 50 -0.973391 -0.035878 1 U fxzz 122 0.384582 0.813768 1 U fxyy - 52 0.475181 0.577474 1 U fyyz 53 0.035878 0.728359 1 U fyzz - 48 0.668716 -0.290371 1 U fxyy 121 -0.649512 -0.144628 1 U fxxz - 127 0.483773 -0.449940 1 U fyzz 126 -0.626801 0.144628 1 U fyyz - 124 -0.308858 -0.532664 1 U fxzz 123 -0.109865 -0.589869 1 U fxyz + 123 -1.866789 -0.221673 1 U fxyz 49 0.380106 -0.833261 1 U fxyz + 124 -0.778197 0.225776 1 U fxzz 121 -0.397263 0.702081 1 U fxxz + 126 0.188809 -0.702081 1 U fyyz 50 -0.300519 0.654190 1 U fxzz + 53 -0.654190 -0.022579 1 U fyzz 127 -0.581020 -0.262134 1 U fyzz + 47 0.618573 -0.048546 1 U fxxz 52 0.161675 -0.556551 1 U fyyz Vector 12 Occ=0.000000D+00 E=-2.658693D+00 - MO Center= 1.1D-12, -3.3D-14, -3.8D-13, r^2= 1.3D-01 + MO Center= -4.6D-13, -2.2D-13, -2.9D-13, r^2= 2.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 124 0.617694 0.759338 1 U fxzz 48 0.879829 -0.175750 1 U fxyy - 126 -0.741930 -0.039830 1 U fyyz 127 -0.606458 0.412287 1 U fyzz - 122 -0.162128 -0.704512 1 U fxyy 47 -0.512054 -0.436164 1 U fxxz - 53 -0.073810 0.653459 1 U fyzz 52 -0.260431 -0.588183 1 U fyyz - 50 -0.614414 0.073810 1 U fxzz 49 -0.534218 0.261895 1 U fxyz + 49 0.939015 -1.267734 1 U fxyz 47 0.874109 0.407337 1 U fxxz + 123 0.815580 0.369299 1 U fxyz 124 -0.698906 -0.416734 1 U fxzz + 48 -0.727572 0.303361 1 U fxyy 126 0.682282 0.249360 1 U fyyz + 52 -0.669004 -0.265917 1 U fyyz 53 0.262860 -0.656731 1 U fyzz + 50 0.650921 -0.262860 1 U fxzz 46 -0.303361 -0.400659 1 U fxxy Vector 13 Occ=0.000000D+00 E=-2.658693D+00 - MO Center= 3.7D-13, -4.2D-14, -1.9D-13, r^2= 7.9D-02 + MO Center= -1.0D-13, -6.5D-15, -9.3D-14, r^2= 1.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 -1.516146 -0.398250 1 U fxyz 120 0.256840 -0.840758 1 U fxxy - 126 0.246861 -0.809336 1 U fyyz 121 0.222095 0.809336 1 U fxxz - 49 -0.263930 -0.778877 1 U fxyz 53 -0.626964 -0.397240 1 U fyzz - 127 0.400772 0.591391 1 U fyzz 122 0.608450 0.356835 1 U fxyy - 50 0.228034 0.626964 1 U fxzz 52 -0.275960 0.519980 1 U fyyz + 124 0.633220 0.669932 1 U fxzz 121 -0.884594 -0.124873 1 U fxxz + 127 -0.809109 0.364365 1 U fyzz 123 0.262669 -0.770710 1 U fxyz + 49 0.351582 0.707423 1 U fxyz 122 -0.715335 0.098934 1 U fxyy + 52 -0.391736 -0.552820 1 U fyyz 50 -0.656292 -0.102483 1 U fxzz + 120 0.468694 0.465938 1 U fxxy 47 -0.356453 -0.556460 1 U fxxz Vector 14 Occ=0.000000D+00 E=-2.658693D+00 - MO Center= 1.8D-12, -7.6D-13, -5.4D-13, r^2= 1.5D-01 + MO Center= -8.9D-14, 2.9D-14, -6.4D-14, r^2= 1.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 1.240836 -0.963932 1 U fxyz 46 -0.564721 -0.674994 1 U fxxy - 52 -0.536325 -0.646641 1 U fyyz 47 0.117403 0.831002 1 U fxxz - 123 0.057904 0.818040 1 U fxyz 127 -0.420789 0.602813 1 U fyzz - 53 -0.136533 0.703566 1 U fyzz 48 -0.420272 0.564721 1 U fxyy - 124 -0.044251 -0.666603 1 U fxzz 126 -0.458368 -0.370284 1 U fyyz + 53 0.141856 1.023232 1 U fyzz 50 -0.958413 -0.141856 1 U fxzz + 126 -0.821393 -0.013593 1 U fyyz 47 0.523383 0.585482 1 U fxxz + 123 0.736468 0.005494 1 U fxyz 49 0.478109 -0.555891 1 U fxyz + 48 0.352896 0.608205 1 U fxyy 121 -0.664841 0.013593 1 U fxxz + 46 -0.608205 -0.142515 1 U fxxy 124 -0.397746 -0.434358 1 U fxzz Vector 15 Occ=0.000000D+00 E=-2.387632D+00 - MO Center= 9.8D-13, -6.0D-13, -3.3D-13, r^2= 6.8D-02 + MO Center= -7.4D-14, -1.4D-14, -4.0D-14, r^2= 3.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 -1.001758 1.495502 1 U fxyz 46 -0.597787 0.663123 1 U fxxy - 47 -0.489645 0.678205 1 U fxxz 122 -0.345714 0.690971 1 U fxyy - 121 -0.718561 -0.259638 1 U fxxz 124 -0.375201 0.645072 1 U fxzz - 120 -0.657838 -0.231269 1 U fxxy 52 0.449926 -0.452621 1 U fyyz - 127 0.419488 0.335481 1 U fyzz 53 0.241241 -0.465478 1 U fyzz + 120 -1.034497 -0.581421 1 U fxxy 127 1.113012 -0.139605 1 U fyzz + 122 -0.843379 0.725982 1 U fxyy 123 -0.381253 0.940018 1 U fxyz + 52 0.122352 -0.804498 1 U fyyz 49 0.617029 -0.523914 1 U fxyz + 46 0.149186 0.543552 1 U fxxy 126 0.538693 0.061619 1 U fyyz + 119 0.237553 -0.295848 1 U fxxx 48 -0.073542 0.339813 1 U fxyy Vector 16 Occ=0.000000D+00 E=-2.387632D+00 - MO Center= 3.6D-12, -1.6D-12, -1.4D-12, r^2= 2.4D-01 + MO Center= -1.9D-13, -2.2D-13, -1.5D-13, r^2= 9.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 -1.642341 0.723125 1 U fxyz 120 0.756610 -0.472324 1 U fxxy - 121 0.759845 -0.366022 1 U fxxz 48 -0.735436 0.219578 1 U fxyy - 47 0.130766 0.753299 1 U fxxz 50 -0.709900 0.258489 1 U fxzz - 46 0.112046 0.685491 1 U fxxy 126 -0.519049 0.366022 1 U fyyz - 53 -0.258489 -0.469104 1 U fyzz 127 -0.499737 0.157013 1 U fyzz + 49 0.814149 -0.938188 1 U fxyz 53 0.355071 1.094369 1 U fyzz + 123 -0.033253 -1.099879 1 U fxyz 46 -0.634386 -0.850765 1 U fxxy + 48 0.300825 -0.617760 1 U fxyy 52 0.088092 0.655003 1 U fyyz + 126 0.544430 -0.338444 1 U fyyz 122 -0.527763 0.091931 1 U fxyy + 120 -0.499006 -0.058669 1 U fxxy 50 0.291146 -0.355071 1 U fxzz Vector 17 Occ=0.000000D+00 E=-2.387632D+00 - MO Center= 1.0D-12, -4.3D-13, -2.1D-13, r^2= 1.2D-01 + MO Center= -2.4D-13, -2.2D-13, -3.7D-13, r^2= 1.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 122 0.276803 0.925140 1 U fxyy 50 -0.888349 0.280766 1 U fxzz - 126 0.833544 0.184014 1 U fyyz 120 -0.660913 0.293187 1 U fxxy - 121 0.688335 -0.184014 1 U fxxz 53 -0.280766 0.633530 1 U fyzz - 124 -0.146668 -0.633330 1 U fxzz 127 -0.580221 0.211428 1 U fyzz - 48 0.447966 -0.388045 1 U fxyy 49 -0.528453 -0.032768 1 U fxyz + 121 1.032870 -0.454389 1 U fxxz 122 -0.725082 0.721667 1 U fxyy + 49 -0.920199 -0.251246 1 U fxyz 50 -0.653944 0.550428 1 U fxzz + 123 0.192078 -0.757853 1 U fxyz 126 -0.542563 0.454389 1 U fyyz + 120 -0.261568 -0.599459 1 U fxxy 46 0.385467 -0.503176 1 U fxxy + 127 -0.593352 0.097208 1 U fyzz 124 0.446907 -0.392549 1 U fxzz Vector 18 Occ=0.000000D+00 E=-2.387632D+00 - MO Center= 1.8D-12, -1.5D-12, -1.1D-12, r^2= 2.1D-01 + MO Center= -6.3D-13, -2.3D-13, -4.0D-13, r^2= 2.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 48 -0.391672 -0.894267 1 U fxyy 124 0.864476 -0.350369 1 U fxzz - 52 0.516378 -0.668642 1 U fyyz 46 -0.694765 0.206088 1 U fxxy - 47 0.645056 -0.298967 1 U fxxz 127 0.617241 0.296959 1 U fyzz - 50 0.295704 0.581587 1 U fxzz 53 -0.581587 0.215031 1 U fyzz - 122 -0.595842 -0.011775 1 U fxyy 123 0.399003 -0.371168 1 U fxyz + 47 0.756194 0.742772 1 U fxxz 48 -0.558593 -0.780300 1 U fxyy + 52 -0.609411 -0.659571 1 U fyyz 123 0.192776 -0.829789 1 U fxyz + 50 0.818560 0.131377 1 U fxzz 49 -0.784896 0.260281 1 U fxyz + 124 0.626053 0.350324 1 U fxzz 46 -0.683912 0.143699 1 U fxxy + 127 0.267123 -0.479271 1 U fyzz 126 -0.523908 0.034990 1 U fyyz Vector 19 Occ=0.000000D+00 E=-2.387632D+00 - MO Center= 1.1D-12, -8.9D-14, 1.2D-13, r^2= 8.0D-02 + MO Center= -4.9D-14, -3.4D-14, -8.0D-14, r^2= 7.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 -1.056445 0.036387 1 U fxyz 53 -0.217874 -0.971868 1 U fyzz - 126 -0.918175 0.358363 1 U fyyz 122 0.596267 0.710027 1 U fxyy - 124 -0.029720 -0.913477 1 U fxzz 120 -0.181805 0.578073 1 U fxxy - 121 -0.421378 -0.358363 1 U fxxz 128 0.446518 0.000000 1 U fzzz - 51 0.065262 0.427877 1 U fyyy 50 0.367685 0.217874 1 U fxzz + 49 0.607534 -1.572757 1 U fxyz 123 -0.726080 -1.242880 1 U fxyz + 126 -0.720144 0.473901 1 U fyyz 127 0.584969 -0.562529 1 U fyzz + 120 0.116711 0.696817 1 U fxxy 47 -0.376318 -0.586136 1 U fxxz + 48 -0.404445 0.556968 1 U fxyy 50 0.575278 0.110861 1 U fxzz + 124 0.410061 -0.282369 1 U fxzz 121 0.046163 -0.473901 1 U fxxz Vector 20 Occ=0.000000D+00 E=-2.387632D+00 - MO Center= 1.4D-12, -2.0D-13, 2.7D-13, r^2= 1.5D-01 + MO Center= -1.7D-13, -3.1D-13, -4.2D-14, r^2= 1.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 0.097012 -1.051223 1 U fxyz 127 -0.963314 -0.252861 1 U fyzz - 52 -0.399584 0.897898 1 U fyyz 48 -0.677468 -0.632963 1 U fxyy - 50 0.906771 0.073180 1 U fxzz 46 -0.584457 0.151856 1 U fxxy - 47 0.332379 0.445956 1 U fxxz 54 0.022402 -0.447951 1 U fzzz - 125 0.426124 0.082918 1 U fyyy 124 0.185656 0.380540 1 U fxzz + 123 1.032352 -1.162123 1 U fxyz 49 -1.250679 0.207098 1 U fxyz + 53 -0.066161 1.017423 1 U fyzz 124 -0.429513 -0.648299 1 U fxzz + 48 -0.745326 0.073466 1 U fxyy 52 0.125354 -0.720073 1 U fyyz + 126 0.436361 -0.450015 1 U fyyz 46 0.589643 0.164264 1 U fxxy + 121 0.243752 0.450015 1 U fxxz 120 0.459850 -0.089611 1 U fxxy Vector 21 Occ=0.000000D+00 E=-2.387632D+00 - MO Center= 1.4D-12, -3.4D-13, -3.0D-13, r^2= 9.7D-02 + MO Center= -2.0D-13, -1.2D-13, -1.8D-13, r^2= 2.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 -1.513988 -1.004315 1 U fxyz 52 -0.590083 -0.729186 1 U fyyz - 46 -0.609620 -0.702778 1 U fxxy 127 0.694682 -0.316493 1 U fyzz - 47 0.547697 0.485949 1 U fxxz 121 0.636966 -0.298561 1 U fxxz - 122 0.635164 0.218703 1 U fxyy 53 0.458433 0.414879 1 U fyzz - 49 -0.069008 0.547179 1 U fxyz 124 0.274108 0.451444 1 U fxzz + 121 -1.017239 0.503460 1 U fxxz 50 1.028792 -0.304592 1 U fxzz + 52 0.687194 0.292810 1 U fyyz 127 -0.430574 0.584806 1 U fyzz + 122 -0.449335 0.461560 1 U fxyy 46 0.624097 -0.139746 1 U fxxy + 126 -0.380146 -0.503460 1 U fyyz 53 0.304592 -0.368594 1 U fyzz + 120 -0.323797 -0.346946 1 U fxxy 128 0.465795 0.000000 1 U fzzz Vector 22 Occ=0.000000D+00 E=-2.387632D+00 - MO Center= 1.9D-12, -3.1D-13, -2.3D-13, r^2= 1.2D-01 + MO Center= -1.6D-13, -5.3D-14, -2.9D-13, r^2= 1.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 1.253924 1.321605 1 U fxyz 126 -0.815894 -0.450235 1 U fyyz - 120 -0.795459 -0.477003 1 U fxxy 53 0.184710 -0.735702 1 U fyzz - 121 0.575654 0.450235 1 U fxxz 47 0.173297 -0.681949 1 U fxxz - 48 -0.321549 -0.588833 1 U fxyy 127 0.494141 0.376533 1 U fyzz - 123 0.531049 -0.160383 1 U fxyz 50 -0.495463 -0.184710 1 U fxzz + 124 1.151569 0.433329 1 U fxzz 47 1.005138 0.632643 1 U fxxz + 48 0.398608 0.661620 1 U fxyy 53 0.326838 0.583691 1 U fyzz + 126 0.652246 -0.026134 1 U fyyz 123 -0.601407 0.137109 1 U fxyz + 52 0.363412 -0.339767 1 U fyyz 120 0.377786 0.322649 1 U fxxy + 49 -0.398628 -0.292862 1 U fxyz 46 0.360917 -0.330054 1 U fxxy Vector 23 Occ=0.000000D+00 E=-2.003256D+00 - MO Center= -6.5D-13, 4.1D-13, 2.3D-13, r^2= 3.9D-01 + MO Center= 1.1D-13, 5.4D-14, 5.0D-14, r^2= 3.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 0.440599 0.024919 1 U dxz 102 0.143944 0.397127 1 U dxy - 105 -0.350690 0.123563 1 U dyz 23 0.326374 0.018459 1 U dxz - 96 0.106627 0.294172 1 U dxy 101 0.279242 -0.039675 1 U dxx - 99 -0.259774 0.091529 1 U dyz 28 0.227156 0.026459 1 U dxy - 95 0.206849 -0.029389 1 U dxx 30 -0.032368 -0.192615 1 U dyy + 31 -0.093394 0.473335 1 U dyz 29 -0.419720 0.097779 1 U dxz + 25 -0.069182 0.350624 1 U dyz 28 -0.246230 0.232662 1 U dxy + 23 -0.310908 0.072430 1 U dxz 106 0.297685 -0.001461 1 U dzz + 22 -0.182395 0.172345 1 U dxy 100 0.220511 -0.001083 1 U dzz + 104 -0.175650 -0.094856 1 U dyy 102 -0.191173 0.053615 1 U dxy Vector 24 Occ=0.000000D+00 E=-2.003256D+00 - MO Center= -5.6D-13, 3.7D-13, 4.7D-13, r^2= 3.8D-01 + MO Center= 2.3D-14, 2.4D-14, 1.9D-14, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 103 0.262661 -0.353560 1 U dxz 28 0.211618 0.364447 1 U dxy - 31 0.320916 -0.190404 1 U dyz 97 0.194567 -0.261900 1 U dxz - 22 0.156756 0.269965 1 U dxy 27 -0.209036 0.188393 1 U dxx - 25 0.237719 -0.141042 1 U dyz 102 0.125947 -0.191513 1 U dxy - 21 -0.154844 0.139552 1 U dxx 104 0.127305 0.148954 1 U dyy + 105 0.419339 0.220671 1 U dyz 103 0.343918 -0.254773 1 U dxz + 99 0.310626 0.163462 1 U dyz 102 0.343469 -0.044536 1 U dxy + 97 0.254757 -0.188723 1 U dxz 32 0.188196 -0.224704 1 U dzz + 96 0.254425 -0.032990 1 U dxy 26 0.139407 -0.166450 1 U dzz + 28 -0.164566 0.123247 1 U dxy 30 -0.032475 0.194635 1 U dyy Vector 25 Occ=0.000000D+00 E=-2.003256D+00 - MO Center= -5.3D-13, 4.5D-13, 2.1D-13, r^2= 2.7D-01 + MO Center= 2.1D-13, 3.4D-14, 1.3D-13, r^2= 4.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 -0.366040 0.330867 1 U dyz 102 -0.181958 -0.344360 1 U dxy - 99 -0.271145 0.245090 1 U dyz 29 -0.249291 0.190260 1 U dxz - 103 0.224486 0.200273 1 U dxz 96 -0.134786 -0.255085 1 U dxy - 32 0.185117 0.188771 1 U dzz 101 -0.197884 0.124073 1 U dxx - 23 -0.184663 0.140935 1 U dxz 30 -0.145749 -0.177269 1 U dyy + 29 -0.408828 -0.190201 1 U dxz 102 0.317337 -0.184811 1 U dxy + 28 0.331557 -0.142052 1 U dxy 23 -0.302840 -0.140892 1 U dxz + 105 -0.281086 0.124058 1 U dyz 96 0.235068 -0.136899 1 U dxy + 22 0.245601 -0.105226 1 U dxy 101 -0.197879 -0.169180 1 U dxx + 31 0.127136 0.224017 1 U dyz 99 -0.208215 0.091896 1 U dyz Vector 26 Occ=0.000000D+00 E=-2.003256D+00 - MO Center= -8.2D-13, 6.1D-13, 3.1D-13, r^2= 4.8D-01 + MO Center= 8.6D-14, 1.9D-13, 9.4D-14, r^2= 2.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 0.411419 0.270646 1 U dyz 28 0.127996 -0.369032 1 U dxy - 25 0.304760 0.200482 1 U dyz 103 -0.276512 -0.150144 1 U dxz - 29 -0.190694 0.231939 1 U dxz 22 0.094813 -0.273361 1 U dxy - 106 0.153780 -0.214453 1 U dzz 27 0.215182 0.092713 1 U dxx - 97 -0.204827 -0.111219 1 U dxz 104 -0.116866 0.196967 1 U dyy + 103 -0.138118 -0.435442 1 U dxz 28 0.221078 -0.291977 1 U dxy + 102 -0.169265 0.313660 1 U dxy 97 -0.102311 -0.322554 1 U dxz + 31 -0.145525 0.260508 1 U dyz 22 0.163764 -0.216282 1 U dxy + 96 -0.125384 0.232344 1 U dxy 105 0.214364 0.153859 1 U dyz + 27 0.143365 0.218840 1 U dxx 25 -0.107798 0.192972 1 U dyz Vector 27 Occ=0.000000D+00 E=-1.895106D+00 - MO Center= -1.3D-12, 3.6D-13, 6.9D-13, r^2= 3.0D-01 + MO Center= 2.2D-13, 5.9D-14, 1.8D-13, r^2= 2.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 0.472403 0.187081 1 U dyz 102 -0.044203 0.379500 1 U dxy - 103 -0.039505 0.373791 1 U dxz 101 -0.353391 -0.057094 1 U dxx - 29 0.327282 0.069984 1 U dxz 28 0.321127 0.047705 1 U dxy - 99 0.261793 0.103675 1 U dyz 96 -0.024496 0.210308 1 U dxy - 97 -0.021893 0.207145 1 U dxz 95 -0.195839 -0.031640 1 U dxx + 31 -0.027306 -0.453551 1 U dyz 106 0.427874 -0.007347 1 U dzz + 29 0.402198 0.012612 1 U dxz 104 -0.322798 0.105017 1 U dyy + 102 -0.182727 -0.192044 1 U dxy 25 -0.015132 -0.251345 1 U dyz + 100 0.237116 -0.004071 1 U dzz 23 0.222887 0.006989 1 U dxz + 98 -0.178885 0.058197 1 U dyy 103 0.165974 0.087226 1 U dxz Vector 28 Occ=0.000000D+00 E=-1.895106D+00 - MO Center= -3.5D-12, 1.7D-12, 1.7D-12, r^2= 7.7D-01 + MO Center= 4.8D-14, 1.6D-13, 9.7D-14, r^2= 1.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 -0.489113 0.158787 1 U dyz 29 0.015491 0.383037 1 U dxz - 28 0.017453 0.375367 1 U dxy 27 0.351322 -0.034024 1 U dxx - 103 0.327277 -0.050596 1 U dxz 102 0.329414 -0.027445 1 U dxy - 25 -0.271053 0.087996 1 U dyz 23 0.008585 0.212268 1 U dxz - 22 0.009672 0.208018 1 U dxy 21 0.194693 -0.018855 1 U dxx + 105 0.459955 0.168455 1 U dyz 32 -0.144722 0.395909 1 U dzz + 103 0.120990 -0.331862 1 U dxz 30 0.209509 -0.266610 1 U dyy + 99 0.254894 0.093353 1 U dyz 28 -0.073265 -0.250562 1 U dxy + 26 -0.080201 0.219401 1 U dzz 97 0.067049 -0.183908 1 U dxz + 29 0.032890 0.192601 1 U dxz 24 0.116104 -0.147748 1 U dyy Vector 29 Occ=0.000000D+00 E=-1.895106D+00 - MO Center= -1.2D-12, 2.2D-13, 8.1D-13, r^2= 5.2D-01 + MO Center= 3.7D-13, 3.2D-13, 4.2D-13, r^2= 5.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 103 0.389336 0.311283 1 U dxz 28 0.351309 -0.262598 1 U dxy - 32 -0.289383 -0.225770 1 U dzz 30 0.226014 0.245783 1 U dyy - 97 0.215759 0.172504 1 U dxz 102 0.088243 -0.238611 1 U dxy - 22 0.194685 -0.145524 1 U dxy 105 -0.140257 0.189431 1 U dyz - 26 -0.160368 -0.125115 1 U dzz 24 0.125251 0.136206 1 U dyy + 31 -0.043347 0.615104 1 U dyz 29 0.570909 0.009259 1 U dxz + 102 0.045345 -0.526541 1 U dxy 25 -0.024022 0.340873 1 U dyz + 28 0.326342 -0.010085 1 U dxy 23 0.316382 0.005131 1 U dxz + 96 0.025129 -0.291794 1 U dxy 105 0.190943 -0.048059 1 U dyz + 103 0.102961 0.158245 1 U dxz 22 0.180849 -0.005589 1 U dxy Vector 30 Occ=0.000000D+00 E=-1.895106D+00 - MO Center= -1.5D-12, 3.4D-13, 1.9D-13, r^2= 4.3D-01 + MO Center= 2.0D-13, 1.7D-13, 7.5D-14, r^2= 3.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 -0.487924 -0.084246 1 U dxz 102 0.038842 0.432880 1 U dxy - 106 -0.362764 -0.060516 1 U dzz 104 0.335242 -0.001028 1 U dyy - 23 -0.270394 -0.046687 1 U dxz 28 0.116546 -0.220174 1 U dxy - 96 0.021525 0.239890 1 U dxy 31 -0.036787 0.237603 1 U dyz - 100 -0.201033 -0.033536 1 U dzz 98 0.185782 -0.000569 1 U dyy + 103 0.207523 0.566229 1 U dxz 105 0.535386 -0.254799 1 U dyz + 28 0.483152 -0.201016 1 U dxy 97 0.115003 0.313788 1 U dxz + 99 0.296696 -0.141202 1 U dyz 102 0.095797 0.296689 1 U dxy + 22 0.267749 -0.111397 1 U dxy 31 -0.018968 -0.207416 1 U dyz + 29 -0.184160 -0.060573 1 U dxz 96 0.053088 0.164417 1 U dxy Vector 31 Occ=0.000000D+00 E=-1.895106D+00 - MO Center= -7.1D-13, 4.8D-13, 4.8D-13, r^2= 1.9D-01 + MO Center= 2.1D-13, 1.9D-13, 1.4D-13, r^2= 2.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 0.076520 -0.611917 1 U dyz 99 0.042405 -0.339107 1 U dyz - 29 -0.148005 0.297745 1 U dxz 28 0.152950 -0.292465 1 U dxy - 102 -0.310425 0.111843 1 U dxy 103 0.287981 0.130849 1 U dxz - 101 0.018081 -0.304085 1 U dxx 23 -0.082020 0.165002 1 U dxz - 22 0.084760 -0.162076 1 U dxy 96 -0.172029 0.061980 1 U dxy + 28 -0.364253 0.094177 1 U dxy 27 0.108867 0.339420 1 U dxx + 102 -0.291148 -0.202210 1 U dxy 103 0.123556 0.314588 1 U dxz + 30 -0.069823 -0.260752 1 U dyy 101 0.204793 -0.140543 1 U dxx + 31 -0.083749 0.211340 1 U dyz 106 -0.209358 -0.046905 1 U dzz + 22 -0.201859 0.052191 1 U dxy 29 -0.207375 -0.010061 1 U dxz Vector 32 Occ=0.000000D+00 E=-1.895106D+00 - MO Center= -2.3D-12, 7.5D-13, 9.1D-13, r^2= 5.2D-01 + MO Center= 1.2D-13, 7.9D-14, 1.4D-13, r^2= 4.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 -0.412048 -0.452097 1 U dyz 25 -0.228345 -0.250539 1 U dyz - 28 0.321824 -0.094309 1 U dxy 103 -0.290668 -0.165174 1 U dxz - 102 0.286375 0.150639 1 U dxy 29 -0.159597 0.267125 1 U dxz - 27 -0.192489 -0.243499 1 U dxx 22 0.178346 -0.052264 1 U dxy - 97 -0.161080 -0.091535 1 U dxz 96 0.158701 0.083480 1 U dxy + 102 0.303009 0.204416 1 U dxy 101 -0.214235 0.279392 1 U dxx + 28 -0.335128 0.078662 1 U dxy 29 0.224054 -0.255776 1 U dxz + 104 0.154319 -0.220172 1 U dyy 27 0.146146 0.196348 1 U dxx + 105 0.009200 0.237350 1 U dyz 32 -0.225489 -0.024184 1 U dzz + 103 0.213629 0.057568 1 U dxz 96 0.167919 0.113282 1 U dxy Vector 33 Occ=0.000000D+00 E=-1.754542D+00 - MO Center= 3.6D-11, -1.0D-11, -1.4D-11, r^2= 2.0D+00 + MO Center= -3.5D-12, -1.9D-12, -2.7D-12, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 2 -0.753615 -0.311598 1 U s 1 -0.709996 -0.293563 1 U s - 3 -0.621719 -0.257063 1 U s 32 0.490679 0.202881 1 U dzz - 30 0.490679 0.202881 1 U dyy 27 0.490679 0.202881 1 U dxx - 4 -0.455811 -0.188465 1 U s 33 0.252335 0.104333 1 U dxx - 36 0.252335 0.104333 1 U dyy 38 0.252335 0.104333 1 U dzz + 2 -0.573927 0.579356 1 U s 1 -0.540709 0.545823 1 U s + 3 -0.473480 0.477958 1 U s 30 0.373684 -0.377219 1 U dyy + 32 0.373684 -0.377219 1 U dzz 27 0.373684 -0.377219 1 U dxx + 4 -0.347130 0.350413 1 U s 33 0.192170 -0.193987 1 U dxx + 36 0.192170 -0.193987 1 U dyy 38 0.192170 -0.193987 1 U dzz Vector 34 Occ=0.000000D+00 E=-1.754542D+00 - MO Center= 2.7D-14, -3.4D-16, 6.2D-14, r^2= 6.6D-05 + MO Center= 7.0D-16, 1.8D-19, -7.1D-16, r^2= 4.6D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 76 0.815493 0.000063 1 U s 75 0.768293 0.000059 1 U s - 77 0.672767 0.000052 1 U s 106 -0.530968 -0.000041 1 U dzz - 101 -0.530968 -0.000041 1 U dxx 104 -0.530968 -0.000041 1 U dyy - 78 0.493237 0.000038 1 U s 107 -0.273054 -0.000021 1 U dxx - 110 -0.273054 -0.000021 1 U dyy 112 -0.273054 -0.000021 1 U dzz + 76 0.815503 -0.000345 1 U s 75 0.768302 -0.000325 1 U s + 77 0.672776 -0.000285 1 U s 104 -0.530974 0.000225 1 U dyy + 106 -0.530974 0.000225 1 U dzz 101 -0.530974 0.000225 1 U dxx + 78 0.493243 -0.000209 1 U s 107 -0.273057 0.000116 1 U dxx + 110 -0.273057 0.000116 1 U dyy 112 -0.273057 0.000116 1 U dzz Vector 35 Occ=0.000000D+00 E=-1.544988D+00 - MO Center= -2.1D-11, -4.5D-13, -1.3D-13, r^2= 9.2D-01 + MO Center= -1.4D-13, -1.3D-13, 2.5D-12, r^2= 8.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 -1.311568 1 U py 15 1.311568 0.000000 1 U px - 91 -1.311568 0.000000 1 U pz 10 0.000000 0.596705 1 U py - 9 -0.596705 0.000000 1 U px 85 0.596705 0.000000 1 U pz - 71 0.000000 0.456721 1 U fyyy 73 0.000000 0.456721 1 U fyzz - 66 0.000000 0.456721 1 U fxxy 70 -0.456721 0.000000 1 U fxzz + 17 -1.222002 0.476741 1 U pz 89 -1.222002 0.476741 1 U px + 90 -0.476741 -1.222002 1 U py 84 0.216896 0.555956 1 U py + 11 0.555956 -0.216896 1 U pz 83 0.555956 -0.216896 1 U px + 72 0.425532 -0.166013 1 U fyyz 67 0.425532 -0.166013 1 U fxxz + 74 0.425532 -0.166013 1 U fzzz 142 0.425532 -0.166013 1 U fxyy Vector 36 Occ=0.000000D+00 E=-1.544988D+00 - MO Center= 1.2D-12, -4.4D-13, 8.1D-12, r^2= 9.0D-01 + MO Center= 2.8D-12, -1.5D-13, -1.4D-13, r^2= 9.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 0.192648 1.297342 1 U py 89 1.297342 -0.192648 1 U px - 17 1.297342 -0.192648 1 U pz 83 -0.590233 0.087646 1 U px - 84 -0.087646 -0.590233 1 U py 11 -0.590233 0.087646 1 U pz - 140 -0.067085 -0.451767 1 U fxxy 145 -0.067085 -0.451767 1 U fyyy - 147 -0.067085 -0.451767 1 U fyzz 139 -0.451767 0.067085 1 U fxxx + 16 0.000000 1.311706 1 U py 91 1.311706 0.000000 1 U pz + 15 -1.311706 0.000000 1 U px 85 -0.596767 0.000000 1 U pz + 10 0.000000 -0.596767 1 U py 9 0.596767 0.000000 1 U px + 66 0.000000 -0.456769 1 U fxxy 73 0.000000 -0.456769 1 U fyzz + 71 0.000000 -0.456769 1 U fyyy 70 0.456769 0.000000 1 U fxzz Vector 37 Occ=0.000000D+00 E=-1.373624D+00 - MO Center= -2.1D-12, 2.3D-12, -6.4D-13, r^2= 1.1D+00 + MO Center= -1.1D-13, -1.3D-13, 7.7D-14, r^2= 2.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 -0.345878 0.722904 1 U py 15 0.537210 0.345878 1 U px - 10 0.209214 -0.437269 1 U py 9 -0.324947 -0.209214 1 U px - 17 -0.095341 0.366481 1 U pz 89 0.090300 -0.349482 1 U px - 11 0.057670 -0.221677 1 U pz 83 -0.054620 0.211395 1 U px - 63 -0.086188 0.180137 1 U fyzz 56 -0.086188 0.180137 1 U fxxy + 90 0.746937 -0.589272 1 U py 84 -0.451807 0.356438 1 U py + 89 0.305927 0.365755 1 U px 17 0.283344 0.381183 1 U pz + 83 -0.185049 -0.221237 1 U px 11 -0.171389 -0.230570 1 U pz + 130 0.186126 -0.146838 1 U fxxy 137 0.186126 -0.146838 1 U fyzz + 135 0.186126 -0.146838 1 U fyyy 145 -0.165171 0.130306 1 U fyyy Vector 38 Occ=0.000000D+00 E=-1.373624D+00 - MO Center= -1.6D-12, -8.8D-13, -2.7D-13, r^2= 5.8D-01 + MO Center= 2.1D-14, -6.9D-14, -7.7D-14, r^2= 1.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 -0.674658 0.128314 1 U py 89 -0.213472 -0.599106 1 U px - 91 -0.497891 0.000000 1 U pz 15 -0.470258 -0.004735 1 U px - 84 0.408087 -0.077615 1 U py 83 0.129125 0.362387 1 U px - 85 0.301164 0.000000 1 U pz 9 0.284449 0.002864 1 U px - 137 -0.168115 0.031974 1 U fyzz 130 -0.168115 0.031974 1 U fxxy + 91 0.907898 0.000000 1 U pz 16 0.023834 -0.690968 1 U py + 85 -0.549169 0.000000 1 U pz 10 -0.014417 0.417952 1 U py + 136 0.226235 0.000000 1 U fyyz 138 0.226235 0.000000 1 U fzzz + 131 0.226235 0.000000 1 U fxxz 15 0.216930 -0.023834 1 U px + 141 -0.200764 0.000000 1 U fxxz 146 -0.200764 0.000000 1 U fyyz Vector 39 Occ=0.000000D+00 E=-1.373624D+00 - MO Center= 7.3D-13, -1.2D-13, -5.5D-13, r^2= 2.1D-01 + MO Center= -2.7D-13, -4.3D-13, 3.0D-13, r^2= 7.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 -0.639233 0.000000 1 U pz 89 0.226290 0.552590 1 U px - 17 -0.226019 -0.497323 1 U pz 16 0.106218 0.500460 1 U py - 85 0.386658 0.000000 1 U pz 83 -0.136878 -0.334250 1 U px - 11 0.136714 0.300820 1 U pz 10 -0.064249 -0.302718 1 U py - 15 -0.138772 -0.106218 1 U px 136 -0.159287 0.000000 1 U fyyz + 89 0.536443 0.622184 1 U px 17 -0.523867 -0.631532 1 U pz + 83 -0.324483 -0.376346 1 U px 11 0.316876 0.382001 1 U pz + 132 0.133674 0.155039 1 U fxyy 134 0.133674 0.155039 1 U fxzz + 129 0.133674 0.155039 1 U fxxx 64 -0.130540 -0.157368 1 U fzzz + 62 -0.130540 -0.157368 1 U fyyz 57 -0.130540 -0.157368 1 U fxxz Vector 40 Occ=0.000000D+00 E=-1.373624D+00 - MO Center= -1.7D-12, -1.4D-12, 1.1D-12, r^2= 7.9D-01 + MO Center= 5.1D-13, -1.4D-12, -1.3D-12, r^2= 2.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 -0.258356 -0.620028 1 U pz 90 -0.641494 0.139440 1 U py - 15 0.495838 -0.013002 1 U px 91 0.463638 0.000000 1 U pz - 11 0.156274 0.375042 1 U pz 84 0.388027 -0.084344 1 U py - 9 -0.299922 0.007865 1 U px 85 -0.280445 0.000000 1 U pz - 57 -0.064378 -0.154502 1 U fxxz 64 -0.064378 -0.154502 1 U fzzz + 15 -0.921318 -0.079601 1 U px 16 0.079601 -0.648653 1 U py + 9 0.557286 0.048149 1 U px 10 -0.048149 0.392357 1 U py + 91 -0.272666 0.000000 1 U pz 60 -0.229579 -0.019835 1 U fxzz + 55 -0.229579 -0.019835 1 U fxxx 58 -0.229579 -0.019835 1 U fxyy + 70 0.203732 0.017602 1 U fxzz 65 0.203732 0.017602 1 U fxxx Vector 41 Occ=0.000000D+00 E=-1.084135D+00 - MO Center= 1.1D-11, -8.3D-12, 1.9D-13, r^2= 3.5D-01 + MO Center= -3.6D-12, -4.2D-12, -3.3D-12, r^2= 7.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 0.148415 -1.133724 1 U fxyz 57 -0.174814 0.876632 1 U fxxz - 134 0.120013 -0.687918 1 U fxzz 130 -0.615475 -0.106635 1 U fxxy - 56 -0.055857 0.572594 1 U fxxy 143 0.071801 -0.548475 1 U fxyz - 123 -0.064580 0.493314 1 U fxyz 58 0.492823 0.055857 1 U fxyy - 63 0.047648 -0.493222 1 U fyzz 132 0.091073 -0.431162 1 U fxyy + 62 -0.643137 0.491970 1 U fyyz 132 -0.650769 0.456335 1 U fxyy + 130 0.400731 0.548463 1 U fxxy 133 -0.095507 0.642780 1 U fxyz + 56 0.027955 -0.626896 1 U fxxy 137 0.310498 0.421966 1 U fyzz + 57 0.336220 -0.325159 1 U fxxz 58 -0.461910 -0.027955 1 U fxyy + 63 -0.032944 0.449907 1 U fyzz 135 -0.237076 -0.323476 1 U fyyy Vector 42 Occ=0.000000D+00 E=-1.084135D+00 - MO Center= 5.1D-11, -2.2D-11, -2.1D-11, r^2= 1.4D+00 + MO Center= -6.7D-12, -3.8D-12, -1.8D-12, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 -1.197883 0.071257 1 U fxyz 131 -0.829950 0.118203 1 U fxxz - 56 -0.078197 -0.626068 1 U fxxy 60 -0.616361 0.069103 1 U fxzz - 130 -0.610479 0.023862 1 U fxxy 69 -0.579514 0.034473 1 U fxyz - 132 -0.030757 -0.537020 1 U fxyy 49 0.521232 -0.031006 1 U fxyz - 137 0.496368 -0.008944 1 U fyzz 58 -0.475652 0.078197 1 U fxyy + 56 0.046699 0.947193 1 U fxxy 58 0.746583 -0.046699 1 U fxyy + 131 0.710807 -0.134136 1 U fxxz 132 -0.438384 0.374533 1 U fxyy + 60 0.496917 -0.088927 1 U fxzz 130 0.317172 0.380088 1 U fxxy + 62 -0.371373 0.276741 1 U fyyz 66 0.022592 0.458235 1 U fxxy + 55 -0.414500 0.045209 1 U fxxx 46 -0.020320 -0.412150 1 U fxxy Vector 43 Occ=0.000000D+00 E=-1.084135D+00 - MO Center= 1.7D-11, -9.0D-13, -1.9D-11, r^2= 1.1D+00 + MO Center= -1.3D-12, -7.1D-13, -2.2D-13, r^2= 2.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 134 -0.750497 -0.149464 1 U fxzz 132 0.586602 0.276120 1 U fxyy - 137 -0.001179 -0.605339 1 U fyzz 136 0.585501 -0.070966 1 U fyyz - 58 -0.474417 0.321327 1 U fxyy 59 0.347473 -0.447433 1 U fxyz - 62 0.550707 0.041040 1 U fyyz 63 0.027107 -0.527777 1 U fyzz - 57 0.466169 0.070175 1 U fxxz 56 -0.321327 -0.267161 1 U fxxy + 133 -0.179500 1.324055 1 U fxyz 136 -1.143228 0.024513 1 U fyyz + 63 -0.026095 1.008841 1 U fyzz 143 -0.086839 0.640554 1 U fxyz + 123 0.078105 -0.576132 1 U fxyz 146 -0.553073 0.011859 1 U fyyz + 131 0.528787 -0.024513 1 U fxxz 126 0.497450 -0.010666 1 U fyyz + 73 -0.012624 0.488059 1 U fyzz 53 0.011355 -0.438974 1 U fyzz Vector 44 Occ=0.000000D+00 E=-1.084135D+00 - MO Center= 1.2D-11, -5.1D-12, -1.0D-12, r^2= 1.2D+00 + MO Center= -4.4D-13, -1.3D-12, -2.1D-12, r^2= 3.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 60 0.790122 -0.050097 1 U fxzz 58 -0.614756 0.160007 1 U fxyy - 63 0.050097 -0.615333 1 U fyzz 62 -0.578147 -0.201707 1 U fyyz - 136 0.556878 0.013460 1 U fyyz 137 -0.120167 0.532505 1 U fyzz - 133 0.223564 0.496636 1 U fxyz 132 -0.443849 -0.312850 1 U fxyy - 131 0.497214 -0.013460 1 U fxxz 70 0.382247 -0.024236 1 U fxzz + 59 0.335492 -0.937987 1 U fxyz 137 -0.788157 0.539600 1 U fyzz + 130 0.548267 -0.504914 1 U fxxy 134 -0.013448 0.707085 1 U fxzz + 62 -0.419624 -0.494310 1 U fyyz 57 0.025010 -0.627121 1 U fxxz + 69 0.162305 -0.453781 1 U fxyz 147 -0.381296 0.261049 1 U fyzz + 49 -0.145982 0.408144 1 U fxyz 127 0.342949 -0.234795 1 U fyzz Vector 45 Occ=0.000000D+00 E=-1.084135D+00 - MO Center= 1.0D-11, -9.5D-13, 2.5D-12, r^2= 2.5D-01 + MO Center= -2.9D-12, -1.3D-12, -2.6D-12, r^2= 6.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 0.182291 1.233052 1 U fxyz 136 -0.731697 -0.125671 1 U fyyz - 63 -0.013810 0.714143 1 U fyzz 59 -0.103972 -0.680027 1 U fxyz - 130 -0.553165 -0.250203 1 U fxxy 143 0.088189 0.596528 1 U fxyz - 57 0.256628 0.543009 1 U fxxz 123 -0.079320 -0.536534 1 U fxyz - 134 -0.295934 -0.450357 1 U fxzz 132 0.291115 -0.371774 1 U fxyy + 59 0.908493 -1.316827 1 U fxyz 134 -0.503527 -0.868100 1 U fxzz + 57 0.470018 0.783078 1 U fxxz 69 0.439512 -0.637057 1 U fxyz + 49 -0.395310 0.572987 1 U fxyz 132 0.492296 0.323516 1 U fxyy + 144 -0.243597 -0.419971 1 U fxzz 130 0.056965 -0.455042 1 U fxxy + 67 0.227386 0.378839 1 U fxxz 124 0.219098 0.377734 1 U fxzz Vector 46 Occ=0.000000D+00 E=-1.084135D+00 - MO Center= 4.8D-11, -8.3D-12, -8.3D-12, r^2= 1.3D+00 + MO Center= -3.2D-12, -2.9D-12, -5.1D-12, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 -1.182373 0.095953 1 U fxyz 62 0.300872 0.690723 1 U fyyz - 137 0.697056 -0.197727 1 U fyzz 133 -0.668607 0.084941 1 U fxyz - 131 0.628419 0.127915 1 U fxxz 60 0.564733 0.184887 1 U fxzz - 56 0.355805 0.473118 1 U fxxy 69 -0.572011 0.046420 1 U fxyz - 49 0.514483 -0.041752 1 U fxyz 58 0.261420 -0.355805 1 U fxyy + 133 0.227172 -1.144032 1 U fxyz 60 -1.052926 -0.066860 1 U fxzz + 58 0.791728 0.106747 1 U fxyy 131 -0.771869 -0.053565 1 U fxxz + 143 0.109902 -0.553462 1 U fxyz 70 -0.509387 -0.032346 1 U fxzz + 123 -0.098849 0.497800 1 U fxyz 50 0.458157 0.029093 1 U fxzz + 59 0.242116 -0.379278 1 U fxyz 56 -0.106747 0.423605 1 U fxxy Vector 47 Occ=0.000000D+00 E=-1.071322D+00 - MO Center= 3.4D-12, -1.5D-12, -1.3D-12, r^2= 1.7D-01 + MO Center= -4.6D-12, -2.3D-12, -1.5D-12, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 -0.157085 1.181448 1 U fxyz 130 -0.748710 -0.068161 1 U fxxy - 131 -0.713190 -0.075084 1 U fxxz 134 -0.058146 0.659153 1 U fxzz - 143 -0.085685 0.644440 1 U fxyz 123 0.074430 -0.559792 1 U fxyz - 132 -0.021887 0.560966 1 U fxyy 57 -0.011872 0.471410 1 U fxxz - 137 0.422329 0.095816 1 U fyzz 136 0.422504 0.075084 1 U fyyz + 56 -0.276162 0.892530 1 U fxxy 63 0.216622 -0.842480 1 U fyzz + 58 -0.765620 -0.225326 1 U fxyy 136 -0.715570 -0.165787 1 U fyyz + 60 -0.546517 -0.216622 1 U fxzz 66 -0.150637 0.486845 1 U fxxy + 73 0.118160 -0.459545 1 U fyzz 55 0.437379 0.147316 1 U fxxx + 131 0.419606 0.165787 1 U fxxz 46 0.130850 -0.422897 1 U fxxy Vector 48 Occ=0.000000D+00 E=-1.071322D+00 - MO Center= 3.4D-11, -1.5D-11, -1.4D-11, r^2= 1.7D+00 + MO Center= -2.1D-13, -2.1D-13, -2.5D-13, r^2= 9.9D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 -1.140166 0.427028 1 U fxyz 57 0.250216 0.745824 1 U fxxz - 56 0.217849 0.713341 1 U fxxy 69 -0.621923 0.232930 1 U fxyz - 58 -0.576373 0.141773 1 U fxyy 49 0.540232 -0.202334 1 U fxyz - 60 -0.547994 0.174630 1 U fxzz 67 0.136484 0.406822 1 U fxxz - 62 -0.165924 -0.392344 1 U fyyz 131 0.411026 -0.098554 1 U fxxz + 132 0.120441 0.991230 1 U fxyy 130 -0.829402 0.089005 1 U fxxy + 137 -0.716544 0.149658 1 U fyzz 62 0.118223 0.554716 1 U fyyz + 142 0.065696 0.540683 1 U fxyy 135 0.515315 -0.079555 1 U fyyy + 122 -0.057067 -0.469663 1 U fxyy 140 -0.452411 0.048550 1 U fxxy + 147 -0.390851 0.081634 1 U fyzz 120 0.392986 -0.042172 1 U fxxy Vector 49 Occ=0.000000D+00 E=-1.071322D+00 - MO Center= 4.5D-12, -9.2D-13, -2.7D-12, r^2= 3.4D-01 + MO Center= -2.4D-12, -1.6D-12, -1.0D-12, r^2= 6.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 132 -0.250335 -0.838505 1 U fxyy 134 0.192959 0.840161 1 U fxzz - 59 0.592723 -0.091028 1 U fxyz 136 -0.585848 -0.065923 1 U fyyz - 130 0.542144 -0.204821 1 U fxxy 63 0.004619 -0.575968 1 U fyzz - 57 0.147445 0.543799 1 U fxxz 142 -0.136549 -0.457377 1 U fxyy - 144 0.105253 0.458280 1 U fxzz 122 0.118613 0.397299 1 U fxyy + 133 -0.383080 0.929561 1 U fxyz 63 0.012478 -0.941431 1 U fyzz + 131 -0.723862 -0.179062 1 U fxxz 58 0.567652 0.139618 1 U fxyy + 143 -0.208957 0.507044 1 U fxyz 73 0.006806 -0.513519 1 U fyzz + 136 -0.476651 0.179062 1 U fyyz 123 0.181510 -0.440443 1 U fxyz + 53 -0.005912 0.446067 1 U fyzz 141 -0.394842 -0.097672 1 U fxxz Vector 50 Occ=0.000000D+00 E=-1.071322D+00 - MO Center= 1.2D-11, -6.6D-12, -1.7D-13, r^2= 1.5D+00 + MO Center= -2.2D-12, -3.5D-12, -2.9D-12, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 58 -0.824343 0.305872 1 U fxyy 60 0.762088 -0.332022 1 U fxzz - 137 0.526418 -0.350624 1 U fyzz 56 0.170960 0.570529 1 U fxxy - 133 -0.269825 -0.507627 1 U fxyz 131 -0.508274 0.197110 1 U fxxz - 62 -0.345170 -0.414760 1 U fyyz 68 -0.449651 0.166843 1 U fxyy - 70 0.415693 -0.181107 1 U fxzz 48 0.390589 -0.144928 1 U fxyy + 62 -0.766302 0.517330 1 U fyyz 57 0.695435 -0.348647 1 U fxxz + 137 -0.332062 -0.564276 1 U fyzz 59 0.370536 0.404052 1 U fxyz + 134 0.493409 -0.163380 1 U fxzz 136 -0.373882 -0.360221 1 U fyyz + 72 -0.417992 0.282186 1 U fyyz 133 0.499185 0.016470 1 U fxyz + 132 0.405180 -0.189197 1 U fxyy 52 0.363088 -0.245120 1 U fyyz Vector 51 Occ=0.000000D+00 E=-1.071322D+00 - MO Center= 6.3D-12, -7.9D-13, -3.1D-13, r^2= 3.6D-01 + MO Center= -2.4D-12, -1.5D-12, -4.0D-13, r^2= 8.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 63 0.092957 0.829012 1 U fyzz 136 0.760065 -0.294052 1 U fyyz - 59 0.659302 0.161127 1 U fxyz 134 -0.031461 0.582861 1 U fxzz - 132 -0.342603 -0.389106 1 U fxyy 131 0.381315 0.294052 1 U fxxz - 73 0.050705 0.452199 1 U fyzz 146 0.414590 -0.160395 1 U fyyz - 130 0.059455 -0.423166 1 U fxxy 133 0.402190 -0.137896 1 U fxyz + 133 -0.947188 -0.976174 1 U fxyz 56 -0.623213 -0.554167 1 U fxxy + 136 -0.545053 0.576907 1 U fyyz 131 0.475700 -0.576907 1 U fxxz + 143 -0.516659 -0.532470 1 U fxyz 123 0.448795 0.462529 1 U fxyz + 59 -0.462699 0.259328 1 U fxyz 62 -0.339064 -0.372761 1 U fyyz + 66 -0.339942 -0.302280 1 U fxxy 146 -0.297308 0.314683 1 U fyyz Vector 52 Occ=0.000000D+00 E=-1.071322D+00 - MO Center= 9.2D-12, 4.3D-13, 2.8D-12, r^2= 9.2D-01 + MO Center= -4.5D-12, -4.1D-12, -2.8D-12, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 62 0.391994 -0.716921 1 U fyyz 137 0.789172 0.174448 1 U fyzz - 133 0.169020 0.782026 1 U fxyz 60 -0.645594 0.015117 1 U fxzz - 58 0.392223 0.331286 1 U fxyy 59 0.144503 -0.435093 1 U fxyz - 72 0.213820 -0.391056 1 U fyyz 147 0.430467 0.095155 1 U fyzz - 143 0.092195 0.426569 1 U fxyz 56 0.415796 -0.001209 1 U fxxy + 59 1.513977 0.331093 1 U fxyz 134 0.400379 0.880422 1 U fxzz + 69 0.825823 0.180600 1 U fxyz 49 -0.717350 -0.156878 1 U fxyz + 130 -0.422492 -0.502233 1 U fxxy 57 0.565925 0.123433 1 U fxxz + 137 0.399969 0.365359 1 U fyzz 144 0.218393 0.480240 1 U fxzz + 132 -0.336687 -0.334497 1 U fxyy 124 -0.189707 -0.417160 1 U fxzz Vector 53 Occ=0.000000D+00 E=-1.071322D+00 - MO Center= 1.2D-12, -2.3D-13, -5.5D-13, r^2= 8.0D-02 + MO Center= -2.4D-12, -1.7D-12, -3.6D-12, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 0.001008 -1.035675 1 U fxyz 133 -0.899528 -0.400631 1 U fxyz - 130 0.160756 0.720308 1 U fxxy 136 0.262638 0.612424 1 U fyyz - 131 0.128263 -0.612424 1 U fxxz 69 0.000550 -0.564926 1 U fxyz - 143 -0.490662 -0.218531 1 U fxyz 137 0.085364 -0.513592 1 U fyzz - 134 0.323144 0.383295 1 U fxzz 49 -0.000478 0.490722 1 U fxyz + 133 0.335976 -0.966838 1 U fxyz 60 0.981336 0.120340 1 U fxzz + 58 -0.753351 -0.143097 1 U fxyy 59 0.242992 0.656170 1 U fxyz + 143 0.183264 -0.527378 1 U fxyz 70 0.535286 0.065642 1 U fxzz + 131 -0.497917 0.047648 1 U fxxz 134 -0.395631 -0.285995 1 U fxzz + 123 -0.159192 0.458106 1 U fxyz 50 -0.464975 -0.057019 1 U fxzz Vector 54 Occ=0.000000D+00 E=-1.071322D+00 - MO Center= 2.0D-11, -6.0D-12, -5.7D-12, r^2= 1.0D+00 + MO Center= -7.2D-13, -7.3D-13, -1.4D-12, r^2= 8.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 0.928338 0.455265 1 U fxyz 59 0.091065 -0.964888 1 U fxyz - 56 0.563624 0.477878 1 U fxxy 62 0.444561 0.541913 1 U fyyz - 143 0.506377 0.248332 1 U fxyz 57 -0.535297 -0.144594 1 U fxxz - 60 0.218965 0.497462 1 U fxzz 69 0.049673 -0.526314 1 U fxyz - 63 -0.497462 -0.173085 1 U fyzz 137 -0.496380 -0.037883 1 U fyzz + 59 -0.576529 -0.843675 1 U fxyz 57 0.007542 0.724691 1 U fxxz + 130 0.659301 0.238536 1 U fxxy 60 0.661746 0.063814 1 U fxzz + 134 0.429380 0.436426 1 U fxzz 133 0.036126 -0.589620 1 U fxyz + 137 -0.555573 -0.181435 1 U fyzz 69 -0.314477 -0.460196 1 U fxyz + 49 0.273170 0.399749 1 U fxyz 58 -0.478128 -0.020090 1 U fxyy Vector 55 Occ=0.000000D+00 E=-1.053502D+00 - MO Center= -2.9D-11, 8.0D-12, 1.5D-11, r^2= 1.0D+00 + MO Center= 2.4D-12, 2.4D-12, 1.7D-12, r^2= 5.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 0.692470 0.601410 1 U dxz 108 -0.380782 0.715694 1 U dxy - 111 -0.680960 -0.314347 1 U dyz 107 0.469388 0.327397 1 U dxx - 34 0.430757 0.230468 1 U dxy 36 0.181605 -0.370572 1 U dyy - 29 -0.298375 -0.259138 1 U dxz 112 -0.223082 -0.274013 1 U dzz - 102 0.164073 -0.308382 1 U dxy 38 -0.132742 0.310388 1 U dzz + 111 1.080689 0.361501 1 U dyz 109 0.249338 -0.631445 1 U dxz + 38 0.203613 -0.570711 1 U dzz 36 -0.157888 0.509978 1 U dyy + 37 0.195615 -0.494116 1 U dyz 105 -0.465652 -0.155765 1 U dyz + 34 -0.449244 -0.112164 1 U dxy 108 0.196294 -0.275134 1 U dxy + 99 -0.319324 -0.106817 1 U dyz 103 -0.107436 0.272080 1 U dxz Vector 56 Occ=0.000000D+00 E=-1.053502D+00 - MO Center= -5.0D-11, 2.0D-11, 2.7D-11, r^2= 1.7D+00 + MO Center= 2.7D-12, 1.9D-12, 2.8D-12, r^2= 6.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 0.792687 0.317140 1 U dxz 37 0.648614 0.515417 1 U dyz - 34 -0.447062 0.616282 1 U dxy 108 0.442706 0.304072 1 U dxy - 33 -0.469656 -0.254734 1 U dxx 110 -0.273163 0.363773 1 U dyy - 112 0.242254 -0.284841 1 U dzz 103 -0.341556 -0.136651 1 U dxz - 31 -0.279478 -0.222085 1 U dyz 38 0.323030 0.062406 1 U dzz + 37 0.210988 1.125367 1 U dyz 35 -0.625159 0.155907 1 U dxz + 112 0.583509 -0.122298 1 U dzz 110 -0.541858 0.088690 1 U dyy + 111 0.517227 -0.127737 1 U dyz 108 0.055081 0.500207 1 U dxy + 31 -0.090912 -0.484903 1 U dyz 25 -0.062343 -0.332525 1 U dyz + 34 -0.268001 0.145075 1 U dxy 29 0.269372 -0.067178 1 U dxz Vector 57 Occ=0.000000D+00 E=-1.053502D+00 - MO Center= -4.4D-11, 1.4D-11, 1.2D-11, r^2= 1.4D+00 + MO Center= 5.5D-12, 3.4D-12, 6.0D-12, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.921842 0.161926 1 U dyz 35 -0.781683 0.055414 1 U dxz - 34 0.641016 -0.150974 1 U dxy 108 0.167263 -0.518509 1 U dxy - 36 -0.104300 -0.520953 1 U dyy 107 -0.433397 -0.037283 1 U dxx - 38 0.057626 0.400890 1 U dzz 105 0.397208 -0.069771 1 U dyz - 112 0.348286 -0.092697 1 U dzz 37 0.222678 0.263174 1 U dyz + 108 -0.297141 1.074592 1 U dxy 35 1.044378 0.212161 1 U dxz + 107 0.706323 0.169767 1 U dxx 102 0.128033 -0.463025 1 U dxy + 29 -0.450007 -0.091417 1 U dxz 110 -0.368268 -0.127373 1 U dyy + 112 -0.338055 -0.042394 1 U dzz 96 0.087800 -0.317522 1 U dxy + 23 -0.308595 -0.062690 1 U dxz 101 -0.304344 -0.073150 1 U dxx Vector 58 Occ=0.000000D+00 E=-1.053502D+00 - MO Center= -5.3D-11, 1.9D-11, 2.4D-11, r^2= 1.9D+00 + MO Center= 9.3D-12, 6.8D-12, 5.4D-12, r^2= 2.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 0.850502 -0.185848 1 U dyz 109 -0.810730 0.278346 1 U dxz - 108 0.599323 -0.103111 1 U dxy 34 -0.374232 -0.469287 1 U dxy - 110 0.096320 0.483275 1 U dyy 33 0.426672 -0.217526 1 U dxx - 38 -0.384057 0.060820 1 U dzz 112 -0.089528 -0.367227 1 U dzz - 31 -0.366468 0.080079 1 U dyz 103 0.349331 -0.119935 1 U dxz + 34 0.291347 -1.103665 1 U dxy 109 -0.982463 -0.328789 1 U dxz + 33 0.695376 0.206712 1 U dxx 28 -0.125537 0.475552 1 U dxy + 103 0.423328 0.141670 1 U dxz 36 -0.408289 -0.084635 1 U dyy + 22 -0.086088 0.326113 1 U dxy 27 -0.299627 -0.089069 1 U dxx + 38 -0.287087 -0.122077 1 U dzz 97 0.290300 0.097151 1 U dxz Vector 59 Occ=0.000000D+00 E=-1.020929D+00 - MO Center= -1.7D-12, 8.9D-13, 6.5D-13, r^2= 1.0D-01 + MO Center= 1.9D-12, 1.2D-12, 1.8D-12, r^2= 6.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 0.407350 -0.729377 1 U dyz 109 0.686123 0.272851 1 U dxz - 108 0.618266 0.256441 1 U dxy 34 0.204131 -0.626323 1 U dxy - 107 -0.203694 0.590389 1 U dxx 35 0.150946 -0.562511 1 U dxz - 105 -0.217258 0.389009 1 U dyz 103 -0.365940 -0.145524 1 U dxz - 102 -0.329749 -0.136772 1 U dxy 28 -0.108872 0.334046 1 U dxy + 37 0.159272 -0.791900 1 U dyz 112 0.696054 -0.087169 1 U dzz + 35 0.600207 -0.333609 1 U dxz 110 -0.665438 0.092665 1 U dyy + 108 -0.344602 -0.538975 1 U dxy 31 -0.084947 0.422356 1 U dyz + 111 -0.192222 -0.377668 1 U dyz 106 -0.371236 0.046491 1 U dzz + 29 -0.320117 0.177929 1 U dxz 104 0.354908 -0.049422 1 U dyy Vector 60 Occ=0.000000D+00 E=-1.020929D+00 - MO Center= -3.9D-11, 1.9D-11, 2.0D-11, r^2= 2.5D+00 + MO Center= 7.7D-13, 1.1D-12, 1.3D-12, r^2= 4.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 0.909195 0.110246 1 U dyz 35 0.225215 -0.778530 1 U dxz - 108 -0.686211 -0.251943 1 U dxy 34 0.159872 -0.599687 1 U dxy - 33 -0.532062 -0.177189 1 U dxx 109 -0.464437 -0.194506 1 U dxz - 31 -0.484914 -0.058799 1 U dyz 29 -0.120117 0.415225 1 U dxz - 102 0.365987 0.134372 1 U dxy 28 -0.085267 0.319840 1 U dxy + 111 0.924398 -0.178525 1 U dyz 38 -0.186219 0.661357 1 U dzz + 109 0.550963 -0.398317 1 U dxz 36 0.168605 -0.601813 1 U dyy + 34 -0.279227 -0.515735 1 U dxy 105 -0.493023 0.095215 1 U dyz + 37 -0.371454 -0.184624 1 U dyz 32 0.099319 -0.352731 1 U dzz + 103 -0.293853 0.212440 1 U dxz 30 -0.089925 0.320973 1 U dyy Vector 61 Occ=0.000000D+00 E=-1.020929D+00 - MO Center= -1.8D-11, 4.5D-12, 5.4D-12, r^2= 9.9D-01 + MO Center= 1.3D-12, 1.7D-12, 1.0D-12, r^2= 9.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 -0.750499 -0.122996 1 U dxz 108 0.257119 0.664221 1 U dxy - 112 -0.682892 -0.041196 1 U dzz 110 0.639753 -0.148861 1 U dyy - 37 0.040603 0.615284 1 U dyz 29 0.400275 0.065599 1 U dxz - 102 -0.137133 -0.354259 1 U dxy 106 0.364217 0.021972 1 U dzz - 104 -0.341209 0.079394 1 U dyy 31 -0.021656 -0.328159 1 U dyz + 111 -0.206741 1.046570 1 U dyz 109 -0.721346 -0.720802 1 U dxz + 34 -0.662933 0.692252 1 U dxy 105 0.110264 -0.558182 1 U dyz + 103 0.384726 0.384436 1 U dxz 28 0.353572 -0.369209 1 U dxy + 108 -0.123076 -0.296816 1 U dxy 38 -0.162612 0.257030 1 U dzz + 35 0.298369 -0.009164 1 U dxz 36 0.177159 -0.228096 1 U dyy Vector 62 Occ=0.000000D+00 E=-1.020929D+00 - MO Center= -2.4D-11, 5.8D-12, 1.4D-11, r^2= 2.2D+00 + MO Center= 2.6D-12, 3.4D-12, 3.0D-12, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 0.698915 -0.393611 1 U dxy 109 0.650744 0.450483 1 U dxz - 38 -0.549371 -0.357312 1 U dzz 36 0.420804 0.481528 1 U dyy - 111 -0.264140 0.447998 1 U dyz 28 -0.372762 0.209930 1 U dxy - 103 -0.347071 -0.240263 1 U dxz 32 0.293004 0.190570 1 U dzz - 30 -0.224434 -0.256820 1 U dyy 108 -0.237149 -0.207346 1 U dxy + 37 0.816795 0.844739 1 U dyz 35 0.432831 -0.885248 1 U dxz + 108 -0.865890 -0.422056 1 U dxy 31 -0.435633 -0.450537 1 U dyz + 29 -0.230848 0.472142 1 U dxz 102 0.461818 0.225101 1 U dxy + 34 0.041993 -0.321921 1 U dxy 25 -0.221018 -0.228579 1 U dyz + 109 0.293488 -0.046100 1 U dxz 23 -0.117120 0.239541 1 U dxz Vector 63 Occ=0.000000D+00 E=-1.020929D+00 - MO Center= -6.8D-12, 1.4D-12, 2.0D-12, r^2= 3.7D-01 + MO Center= 2.5D-12, 1.2D-12, 2.3D-12, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -1.048220 -0.251074 1 U dyz 108 0.055839 0.655741 1 U dxy - 109 0.334553 -0.544370 1 U dxz 105 0.559063 0.133909 1 U dyz - 107 -0.504002 -0.134071 1 U dxx 35 0.352263 0.323982 1 U dxz - 34 -0.358432 -0.264473 1 U dxy 102 -0.029781 -0.349736 1 U dxy - 36 0.006700 0.344894 1 U dyy 103 -0.178432 0.290337 1 U dxz + 108 0.078095 0.883387 1 U dxy 107 -0.859402 0.042026 1 U dxx + 35 0.835416 -0.005957 1 U dxz 102 -0.041652 -0.471150 1 U dxy + 101 0.458357 -0.022415 1 U dxx 110 0.453332 -0.042454 1 U dyy + 29 -0.445564 0.003177 1 U dxz 112 0.406069 0.000427 1 U dzz + 104 -0.241782 0.022642 1 U dyy 96 -0.021132 -0.239037 1 U dxy Vector 64 Occ=0.000000D+00 E=-1.020929D+00 - MO Center= -5.0D-11, 1.5D-11, 1.7D-11, r^2= 2.9D+00 + MO Center= 8.8D-12, 5.4D-12, 4.9D-12, r^2= 3.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -0.953041 -0.025044 1 U dyz 34 0.209463 -0.657779 1 U dxy - 35 0.119723 0.610851 1 U dxz 33 -0.601183 -0.011889 1 U dxx - 109 -0.544588 0.185685 1 U dxz 31 0.508299 0.013357 1 U dyz - 108 0.448916 -0.112881 1 U dxy 38 0.374692 -0.095932 1 U dzz - 28 -0.111716 0.350823 1 U dxy 29 -0.063854 -0.325794 1 U dxz + 34 0.116910 -0.915774 1 U dxy 33 -0.855267 -0.079249 1 U dxx + 109 -0.794759 -0.041588 1 U dxz 28 -0.062353 0.488423 1 U dxy + 36 0.479629 0.061741 1 U dyy 27 0.456152 0.042267 1 U dxx + 103 0.423881 0.022181 1 U dxz 38 0.375637 0.017508 1 U dzz + 30 -0.255808 -0.032929 1 U dyy 22 -0.031635 0.247801 1 U dxy Vector 65 Occ=0.000000D+00 E=-9.867857D-01 - MO Center= 3.5D-14, -3.4D-16, 8.3D-14, r^2= 8.4D-05 + MO Center= 1.8D-14, -2.2D-16, -1.8D-14, r^2= 2.1D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 -3.247246 -0.004481 1 U s 101 0.820501 0.001132 1 U dxx - 106 0.820501 0.001132 1 U dzz 104 0.820501 0.001132 1 U dyy - 75 -0.570457 -0.000787 1 U s 110 0.477777 0.000659 1 U dyy - 107 0.477777 0.000659 1 U dxx 112 0.477777 0.000659 1 U dzz - 76 -0.459641 -0.000634 1 U s 77 0.209576 0.000289 1 U s + 78 3.247178 0.000758 1 U s 104 -0.820484 -0.000192 1 U dyy + 106 -0.820484 -0.000192 1 U dzz 101 -0.820484 -0.000192 1 U dxx + 75 0.570446 0.000133 1 U s 107 -0.477766 -0.000112 1 U dxx + 112 -0.477766 -0.000112 1 U dzz 110 -0.477766 -0.000112 1 U dyy + 76 0.459631 0.000107 1 U s 77 -0.209572 -0.000049 1 U s Vector 66 Occ=0.000000D+00 E=-9.867857D-01 - MO Center= 6.5D-11, -1.7D-11, -2.5D-11, r^2= 5.8D+00 + MO Center= -6.5D-12, -3.3D-12, -4.9D-12, r^2= 3.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 2.999118 1.244959 1 U s 32 -0.757805 -0.314571 1 U dzz - 30 -0.757805 -0.314571 1 U dyy 27 -0.757805 -0.314571 1 U dxx - 1 0.526868 0.218707 1 U s 33 -0.441269 -0.183174 1 U dxx - 36 -0.441269 -0.183174 1 U dyy 38 -0.441269 -0.183174 1 U dzz - 2 0.424519 0.176221 1 U s 3 -0.193562 -0.080349 1 U s + 4 2.301299 -2.290893 1 U s 30 -0.581483 0.578854 1 U dyy + 32 -0.581483 0.578854 1 U dzz 27 -0.581483 0.578854 1 U dxx + 1 0.404279 -0.402451 1 U s 33 -0.338597 0.337066 1 U dxx + 38 -0.338597 0.337066 1 U dzz 36 -0.338597 0.337066 1 U dyy + 2 0.325744 -0.324271 1 U s 3 -0.148525 0.147853 1 U s Vector 67 Occ=0.000000D+00 E=-8.924900D-01 - MO Center= -9.1D-13, 2.0D-13, 1.4D-11, r^2= 2.0D+00 + MO Center= 4.1D-12, 7.1D-14, -4.3D-13, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 -0.645337 1.165647 1 U py 89 1.165647 0.645337 1 U px - 17 1.165647 0.645337 1 U pz 145 0.424817 -0.767330 1 U fyyy - 140 0.424817 -0.767330 1 U fxxy 147 0.424817 -0.767330 1 U fyzz - 139 -0.767330 -0.424817 1 U fxxx 142 -0.767330 -0.424817 1 U fxyy - 144 -0.767330 -0.424817 1 U fxzz 72 -0.767330 -0.424817 1 U fyyz + 91 -1.197482 0.000000 1 U pz 15 1.197482 0.000000 1 U px + 16 0.000000 -1.197482 1 U py 148 0.788287 0.000000 1 U fzzz + 146 0.788287 0.000000 1 U fyyz 141 0.788287 0.000000 1 U fxxz + 68 -0.788287 0.000000 1 U fxyy 65 -0.788287 0.000000 1 U fxxx + 70 -0.788287 0.000000 1 U fxzz 71 0.000000 0.788287 1 U fyyy Vector 68 Occ=0.000000D+00 E=-8.924900D-01 - MO Center= -4.2D-11, 2.6D-13, -7.1D-13, r^2= 2.6D+00 + MO Center= 1.7D-12, 2.1D-14, 8.8D-13, r^2= 6.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 1.332364 0.000000 1 U px 16 0.000000 -1.332364 1 U py - 91 -1.332364 0.000000 1 U pz 65 -0.877078 0.000000 1 U fxxx - 68 -0.877078 0.000000 1 U fxyy 66 0.000000 0.877078 1 U fxxy - 70 -0.877078 0.000000 1 U fxzz 71 0.000000 0.877078 1 U fyyy - 73 0.000000 0.877078 1 U fyzz 141 0.877078 0.000000 1 U fxxz + 17 -0.301197 1.158984 1 U pz 89 -0.301197 1.158984 1 U px + 90 -1.158984 -0.301197 1 U py 67 0.198274 -0.762944 1 U fxxz + 72 0.198274 -0.762944 1 U fyyz 74 0.198274 -0.762944 1 U fzzz + 144 0.198274 -0.762944 1 U fxzz 139 0.198274 -0.762944 1 U fxxx + 142 0.198274 -0.762944 1 U fxyy 145 0.762944 0.198274 1 U fyyy - Vector 69 Occ=0.000000D+00 E=-8.173556D-01 - MO Center= -4.8D-12, -3.3D-12, -4.5D-12, r^2= 3.0D+00 + Vector 69 Occ=0.000000D+00 E=-8.173555D-01 + MO Center= 2.7D-12, -6.2D-13, 1.1D-12, r^2= 6.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 1.535198 -0.055861 1 U px 17 0.224547 1.463426 1 U pz - 90 1.183930 -0.509588 1 U py 65 -0.870193 0.031663 1 U fxxx - 68 -0.870193 0.031663 1 U fxyy 70 -0.870193 0.031663 1 U fxzz - 72 -0.127280 -0.829511 1 U fyyz 67 -0.127280 -0.829511 1 U fxxz - 74 -0.127280 -0.829511 1 U fzzz 16 0.055861 0.781806 1 U py + 15 1.797536 -0.514261 1 U px 17 1.148599 0.131538 1 U pz + 68 -1.018894 0.291498 1 U fxyy 70 -1.018894 0.291498 1 U fxzz + 65 -1.018894 0.291498 1 U fxxx 91 1.009335 0.000000 1 U pz + 16 0.514261 0.788200 1 U py 89 -0.823618 -0.178440 1 U px + 67 -0.651058 -0.074560 1 U fxxz 72 -0.651058 -0.074560 1 U fyyz - Vector 70 Occ=0.000000D+00 E=-8.173556D-01 - MO Center= 5.0D-13, -8.3D-13, -3.0D-13, r^2= 3.3D-01 + Vector 70 Occ=0.000000D+00 E=-8.173555D-01 + MO Center= -2.0D-12, -1.8D-12, -1.3D-12, r^2= 5.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 0.093097 1.863240 1 U px 91 1.124002 0.000000 1 U pz - 139 -0.052770 -1.056137 1 U fxxx 142 -0.052770 -1.056137 1 U fxyy - 144 -0.052770 -1.056137 1 U fxzz 90 0.940941 -0.006965 1 U py - 17 -0.086132 -0.922299 1 U pz 16 0.397016 -0.807509 1 U py - 141 -0.637116 0.000000 1 U fxxz 146 -0.637116 0.000000 1 U fyyz + 17 -1.716756 -0.200577 1 U pz 89 1.443785 0.402585 1 U px + 15 1.119679 -0.263465 1 U px 67 0.973106 0.113693 1 U fxxz + 72 0.973106 0.113693 1 U fyyz 74 0.973106 0.113693 1 U fzzz + 91 0.864735 0.000000 1 U pz 144 -0.818378 -0.228196 1 U fxzz + 139 -0.818378 -0.228196 1 U fxxx 142 -0.818378 -0.228196 1 U fxyy - Vector 71 Occ=0.000000D+00 E=-8.173556D-01 - MO Center= -7.0D-12, -3.0D-12, 1.3D-12, r^2= 3.2D+00 + Vector 71 Occ=0.000000D+00 E=-8.173555D-01 + MO Center= -6.9D-14, -6.1D-14, -2.2D-13, r^2= 3.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 -1.526597 -0.010824 1 U px 90 1.461061 -0.115599 1 U py - 17 0.474286 1.222707 1 U pz 65 0.865318 0.006135 1 U fxxx - 68 0.865318 0.006135 1 U fxyy 70 0.865318 0.006135 1 U fxzz - 145 -0.828171 0.065525 1 U fyyy 140 -0.828171 0.065525 1 U fxxy - 147 -0.828171 0.065525 1 U fyzz 16 0.010824 -0.814241 1 U py + 16 0.419272 1.948233 1 U py 91 -1.778557 0.000000 1 U pz + 71 -0.237655 -1.104314 1 U fyyy 73 -0.237655 -1.104314 1 U fyzz + 66 -0.237655 -1.104314 1 U fxxy 148 1.008136 0.000000 1 U fzzz + 146 1.008136 0.000000 1 U fyyz 141 1.008136 0.000000 1 U fxxz + 10 -0.103101 -0.479081 1 U py 15 0.169676 -0.419272 1 U px - Vector 72 Occ=0.000000D+00 E=-8.173556D-01 - MO Center= 4.2D-13, -4.9D-15, -7.7D-14, r^2= 1.4D-01 + Vector 72 Occ=0.000000D+00 E=-8.173555D-01 + MO Center= -3.5D-13, -2.4D-13, 1.5D-13, r^2= 7.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 -0.292604 -1.692243 1 U py 91 1.642563 0.000000 1 U pz - 89 -0.350003 -1.043444 1 U px 66 0.165856 0.959211 1 U fxxy - 71 0.165856 0.959211 1 U fyyy 73 0.165856 0.959211 1 U fyzz - 141 -0.931051 0.000000 1 U fxxz 148 -0.931051 0.000000 1 U fzzz - 146 -0.931051 0.000000 1 U fyyz 139 0.198392 0.591453 1 U fxxx + 90 0.854649 -1.994171 1 U py 89 1.221248 0.765498 1 U px + 145 -0.484439 1.130353 1 U fyyy 140 -0.484439 1.130353 1 U fxxy + 147 -0.484439 1.130353 1 U fyzz 144 -0.692238 -0.433906 1 U fxzz + 139 -0.692238 -0.433906 1 U fxxx 142 -0.692238 -0.433906 1 U fxyy + 17 0.772923 0.089151 1 U pz 84 -0.210163 0.490378 1 U py Vector 73 Occ=0.000000D+00 E=-6.634921D-01 - MO Center= 7.2D-12, -3.7D-12, -2.7D-12, r^2= 2.6D+00 + MO Center= -7.2D-13, -6.0D-13, -1.3D-12, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 -1.055306 -0.757861 1 U dxy 114 1.016367 0.729897 1 U dxy - 35 -0.858876 0.801163 1 U dxz 41 0.827185 -0.771602 1 U dxz - 111 0.454425 -0.904983 1 U dyz 117 -0.437657 0.871591 1 U dyz - 107 -0.538912 0.618823 1 U dxx 113 0.519028 -0.595990 1 U dxx - 109 -0.519343 -0.278041 1 U dxz 115 0.500180 0.267782 1 U dxz + 37 0.424288 -1.654238 1 U dyz 43 -0.408632 1.593200 1 U dyz + 35 0.915661 -0.047262 1 U dxz 41 -0.881875 0.045518 1 U dxz + 108 0.471550 -0.738577 1 U dxy 112 -0.856633 -0.125675 1 U dzz + 110 0.797605 0.298612 1 U dyy 114 -0.454151 0.711325 1 U dxy + 118 0.825025 0.121038 1 U dzz 116 -0.768175 -0.287594 1 U dyy Vector 74 Occ=0.000000D+00 E=-6.634921D-01 - MO Center= 1.6D-11, -6.8D-12, -7.7D-12, r^2= 4.4D+00 + MO Center= -1.3D-12, -1.7D-12, -1.4D-12, r^2= 2.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 0.561829 -1.060205 1 U dxy 40 -0.541098 1.021086 1 U dxy - 37 -0.920770 -0.668583 1 U dyz 43 0.886795 0.643913 1 U dyz - 109 -1.064852 -0.253460 1 U dxz 115 1.025562 0.244108 1 U dxz - 33 0.708353 0.271763 1 U dxx 39 -0.682216 -0.261735 1 U dxx - 35 0.370689 -0.552213 1 U dxz 41 -0.357011 0.531837 1 U dxz + 111 -1.497739 -0.779723 1 U dyz 117 1.442476 0.750952 1 U dyz + 109 -0.706030 0.652136 1 U dxz 115 0.679979 -0.628073 1 U dxz + 38 -0.495251 0.716625 1 U dzz 34 0.845604 0.073693 1 U dxy + 44 0.476977 -0.690183 1 U dzz 36 0.284472 -0.781114 1 U dyy + 40 -0.814403 -0.070973 1 U dxy 42 -0.273975 0.752293 1 U dyy Vector 75 Occ=0.000000D+00 E=-6.634921D-01 - MO Center= 7.9D-12, -3.2D-12, -5.8D-12, r^2= 2.3D+00 + MO Center= -1.1D-12, -8.4D-13, -9.0D-13, r^2= 2.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 1.001056 -0.932569 1 U dyz 117 -0.964119 0.898159 1 U dyz - 108 0.346599 0.915878 1 U dxy 114 -0.333810 -0.882084 1 U dxy - 35 0.609751 -0.602059 1 U dxz 41 -0.587253 0.579844 1 U dxz - 109 -0.554988 -0.598132 1 U dxz 115 0.534510 0.576062 1 U dxz - 38 -0.495852 -0.533063 1 U dzz 44 0.477556 0.513394 1 U dzz + 108 1.034489 -1.116206 1 U dxy 114 -0.996319 1.075020 1 U dxy + 35 -1.254880 -0.754778 1 U dxz 41 1.208577 0.726928 1 U dxz + 107 -0.790362 -0.596422 1 U dxx 113 0.761199 0.574416 1 U dxx + 110 0.325844 0.438067 1 U dyy 116 -0.313821 -0.421903 1 U dyy + 112 0.464518 0.158355 1 U dzz 118 -0.447378 -0.152512 1 U dzz Vector 76 Occ=0.000000D+00 E=-6.634921D-01 - MO Center= 1.7D-11, -6.3D-12, -6.7D-12, r^2= 4.7D+00 + MO Center= -2.5D-12, -1.6D-12, -1.7D-12, r^2= 4.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -1.189207 0.432433 1 U dyz 43 1.145328 -0.416477 1 U dyz - 34 0.717446 0.831046 1 U dxy 40 -0.690974 -0.800382 1 U dxy - 109 0.891683 -0.351779 1 U dxz 115 -0.858782 0.338799 1 U dxz - 35 -0.268452 -0.708223 1 U dxz 41 0.258546 0.682091 1 U dxz - 33 -0.574243 0.356408 1 U dxx 112 0.233628 0.632477 1 U dzz + 34 -0.051510 1.537254 1 U dxy 40 0.049610 -1.480533 1 U dxy + 109 1.378688 0.409508 1 U dxz 115 -1.327817 -0.394398 1 U dxz + 33 -0.971981 -0.153673 1 U dxx 39 0.936117 0.148003 1 U dxx + 36 0.565274 -0.102162 1 U dyy 42 -0.544416 0.098393 1 U dyy + 38 0.406707 0.255835 1 U dzz 44 -0.391700 -0.246395 1 U dzz Vector 77 Occ=0.000000D+00 E=-6.493321D-01 - MO Center= 3.0D-13, -7.6D-14, -1.4D-13, r^2= 1.8D-01 + MO Center= -2.8D-13, -4.2D-13, -2.7D-13, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.011550 1.174184 1 U dyz 109 -1.151020 0.148044 1 U dxz - 108 -1.148281 0.126592 1 U dxy 117 0.010460 -1.063384 1 U dyz - 115 1.042405 -0.134074 1 U dxz 114 1.039925 -0.114646 1 U dxy - 107 -0.193652 -0.981436 1 U dxx 34 0.145287 0.986947 1 U dxy - 113 0.175378 0.888824 1 U dxx 40 -0.131577 -0.893815 1 U dxy + 35 1.030786 -0.524360 1 U dxz 37 0.143461 -1.135627 1 U dyz + 108 -0.569891 -0.990097 1 U dxy 112 1.083206 -0.190450 1 U dzz + 110 -1.062862 0.213215 1 U dyy 41 -0.933517 0.474880 1 U dxz + 43 -0.129923 1.028465 1 U dyz 114 0.516114 0.896667 1 U dxy + 118 -0.980991 0.172478 1 U dzz 116 0.962566 -0.193095 1 U dyy Vector 78 Occ=0.000000D+00 E=-6.493321D-01 - MO Center= 7.8D-12, -2.4D-12, -2.7D-12, r^2= 5.0D+00 + MO Center= -9.5D-13, -6.2D-13, -5.4D-13, r^2= 3.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 -0.354850 -1.350515 1 U dxz 37 1.250132 -0.580231 1 U dyz - 41 0.321365 1.223075 1 U dxz 43 -1.132165 0.525478 1 U dyz - 108 -1.164639 0.272945 1 U dxy 114 1.054739 -0.247188 1 U dxy - 34 -0.260806 -0.899733 1 U dxy 40 0.236196 0.814831 1 U dxy - 33 -0.803751 0.168650 1 U dxx 39 0.727906 -0.152736 1 U dxx + 109 -1.343251 0.260412 1 U dxz 34 0.220794 1.254139 1 U dxy + 115 1.216496 -0.235838 1 U dxz 40 -0.199959 -1.135793 1 U dxy + 111 -1.061510 -0.182546 1 U dyz 38 0.762899 -0.660961 1 U dzz + 117 0.961342 0.165321 1 U dyz 36 -0.718342 0.641152 1 U dyy + 44 -0.690908 0.598590 1 U dzz 42 0.650557 -0.580651 1 U dyy Vector 79 Occ=0.000000D+00 E=-6.493321D-01 - MO Center= 1.1D-11, -3.9D-12, -3.2D-12, r^2= 4.9D+00 + MO Center= -1.1D-12, -7.0D-13, -8.5D-13, r^2= 3.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 -1.196729 -0.043751 1 U dxz 34 -0.286645 1.154919 1 U dxy - 115 1.083801 0.039622 1 U dxz 40 0.259596 -1.045937 1 U dxy - 38 0.954486 -0.222648 1 U dzz 36 -0.933582 0.101201 1 U dyy - 44 -0.864417 0.201638 1 U dzz 111 -0.489046 -0.712244 1 U dyz - 42 0.845485 -0.091651 1 U dyy 117 0.442898 0.645034 1 U dyz + 111 -0.918692 1.662687 1 U dyz 117 0.832000 -1.505790 1 U dyz + 109 -0.831680 -1.167352 1 U dxz 115 0.753200 1.057196 1 U dxz + 34 -1.101552 0.452831 1 U dxy 40 0.997605 -0.410100 1 U dxy + 36 0.604928 -0.091430 1 U dyy 105 0.280511 -0.507682 1 U dyz + 37 0.426085 -0.361415 1 U dyz 42 -0.547845 0.082803 1 U dyy Vector 80 Occ=0.000000D+00 E=-6.493321D-01 - MO Center= 3.8D-12, -1.0D-12, -1.8D-12, r^2= 2.3D+00 + MO Center= -8.4D-13, -6.1D-13, -7.2D-13, r^2= 3.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -0.531346 -0.877121 1 U dyz 112 0.820136 -0.577705 1 U dzz - 35 0.763151 -0.624064 1 U dxz 108 -0.811553 -0.557914 1 U dxy - 110 -0.717518 0.671449 1 U dyy 43 0.481206 0.794352 1 U dyz - 118 -0.742745 0.523190 1 U dzz 41 -0.691137 0.565175 1 U dxz - 114 0.734972 0.505267 1 U dxy 116 0.649810 -0.608089 1 U dyy + 37 -1.473324 -1.153548 1 U dyz 43 1.334296 1.044695 1 U dyz + 35 -0.692027 1.314002 1 U dxz 108 1.343663 0.438537 1 U dxy + 41 0.626725 -1.190008 1 U dxz 114 -1.216870 -0.397155 1 U dxy + 111 -0.605843 -0.146616 1 U dyz 31 0.449862 0.352222 1 U dyz + 117 0.548673 0.132781 1 U dyz 29 0.211302 -0.401215 1 U dxz Vector 81 Occ=0.000000D+00 E=-6.493321D-01 - MO Center= 1.2D-12, -7.5D-13, -5.1D-13, r^2= 7.3D-01 + MO Center= -4.4D-13, -7.3D-13, -4.2D-13, r^2= 2.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -1.522107 -0.684777 1 U dyz 117 1.378475 0.620159 1 U dyz - 109 0.733874 -0.600257 1 U dxz 34 -0.531980 -0.677254 1 U dxy - 35 0.433957 0.742559 1 U dxz 115 -0.664623 0.543614 1 U dxz - 108 -0.024425 0.838927 1 U dxy 40 0.481780 0.613346 1 U dxy - 41 -0.393008 -0.672488 1 U dxz 114 0.022120 -0.759763 1 U dxy + 108 0.454305 1.309214 1 U dxy 107 -1.286217 0.291132 1 U dxx + 35 1.263221 -0.127959 1 U dxz 114 -0.411435 -1.185671 1 U dxy + 113 1.164845 -0.263660 1 U dxx 41 -1.144018 0.115884 1 U dxz + 112 0.653394 -0.120441 1 U dzz 110 0.632824 -0.170691 1 U dyy + 118 -0.591737 0.109076 1 U dzz 116 -0.573108 0.154584 1 U dyy Vector 82 Occ=0.000000D+00 E=-6.493321D-01 - MO Center= 9.8D-12, -5.0D-12, -4.8D-12, r^2= 6.5D+00 + MO Center= -1.2D-12, -2.0D-12, -2.0D-12, r^2= 7.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -1.402332 -0.378090 1 U dyz 43 1.270003 0.342412 1 U dyz - 34 0.496733 -0.919904 1 U dxy 40 -0.449859 0.833098 1 U dxy - 33 -0.921969 -0.172230 1 U dxx 109 -0.924034 0.152273 1 U dxz - 35 0.119397 0.869225 1 U dxz 39 0.834968 0.155978 1 U dxx - 115 0.836839 -0.137904 1 U dxz 41 -0.108130 -0.787201 1 U dxz + 34 -0.148987 1.492822 1 U dxy 40 0.134928 -1.351954 1 U dxy + 33 1.311057 -0.010262 1 U dxx 39 -1.187341 0.009294 1 U dxx + 109 1.129293 -0.169512 1 U dxz 115 -1.022728 0.153517 1 U dxz + 38 -0.681143 0.045424 1 U dzz 36 -0.629914 -0.035162 1 U dyy + 44 0.616868 -0.041138 1 U dzz 42 0.570473 0.031844 1 U dyy Vector 83 Occ=0.000000D+00 E=-6.442696D-01 - MO Center= 9.7D-11, -2.4D-11, -3.7D-11, r^2= 1.3D+01 + MO Center= 6.2D-15, -6.2D-18, -6.2D-15, r^2= 2.3D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -5.297714 -2.189250 1 U s 5 1.577531 0.651906 1 U s - 32 0.829347 0.342723 1 U dzz 27 0.829347 0.342723 1 U dxx - 30 0.829347 0.342723 1 U dyy 3 0.692085 0.286000 1 U s - 36 0.475587 0.196534 1 U dyy 33 0.475587 0.196534 1 U dxx - 38 0.475587 0.196534 1 U dzz 44 0.445984 0.184301 1 U dzz + 78 5.732303 0.000097 1 U s 79 -1.706941 -0.000029 1 U s + 106 -0.897381 -0.000015 1 U dzz 104 -0.897381 -0.000015 1 U dyy + 101 -0.897381 -0.000015 1 U dxx 77 -0.748859 -0.000013 1 U s + 107 -0.514601 -0.000009 1 U dxx 110 -0.514601 -0.000009 1 U dyy + 112 -0.514601 -0.000009 1 U dzz 118 -0.482570 -0.000008 1 U dzz Vector 84 Occ=0.000000D+00 E=-6.442696D-01 - MO Center= -6.9D-14, -5.7D-16, -1.7D-13, r^2= 3.2D-04 + MO Center= -9.8D-12, -4.5D-12, -7.1D-12, r^2= 7.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 -5.732241 -0.000506 1 U s 79 1.706923 0.000151 1 U s - 106 0.897372 0.000079 1 U dzz 101 0.897372 0.000079 1 U dxx - 104 0.897372 0.000079 1 U dyy 77 0.748851 0.000066 1 U s - 110 0.514595 0.000045 1 U dyy 107 0.514595 0.000045 1 U dxx - 112 0.514595 0.000045 1 U dzz 118 0.482565 0.000043 1 U dzz + 4 4.036359 -4.070270 1 U s 5 -1.201930 1.212028 1 U s + 32 -0.631884 0.637193 1 U dzz 30 -0.631884 0.637193 1 U dyy + 27 -0.631884 0.637193 1 U dxx 3 -0.527304 0.531734 1 U s + 33 -0.362353 0.365397 1 U dxx 36 -0.362353 0.365397 1 U dyy + 38 -0.362353 0.365397 1 U dzz 44 -0.339798 0.342653 1 U dzz Vector 85 Occ=0.000000D+00 E=-6.129691D-01 - MO Center= -6.5D-12, 1.7D-12, 3.4D-12, r^2= 1.1D+00 + MO Center= 2.6D-12, 1.7D-12, 5.2D-13, r^2= 2.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 1.361137 -1.218507 1 U fxyz 133 -1.305995 1.169144 1 U fxyz - 140 -0.972635 -1.211606 1 U fxxy 130 0.933232 1.162522 1 U fxxy - 67 -1.050712 0.626668 1 U fxxz 142 0.947248 -0.764550 1 U fxyy - 57 1.008146 -0.601281 1 U fxxz 132 -0.908874 0.733577 1 U fxyy - 144 0.749490 -0.434928 1 U fxzz 141 -0.615969 -0.574470 1 U fxxz + 66 -0.056491 2.005911 1 U fxxy 56 0.054202 -1.924648 1 U fxxy + 143 0.166795 -1.578055 1 U fxyz 68 1.578571 0.056491 1 U fxyy + 133 -0.160038 1.514126 1 U fxyz 58 -1.514621 -0.054202 1 U fxyy + 141 1.019436 -0.054961 1 U fxxz 73 0.055343 -1.018920 1 U fyzz + 131 -0.978137 0.052734 1 U fxxz 63 -0.053101 0.977642 1 U fyzz Vector 86 Occ=0.000000D+00 E=-6.129691D-01 - MO Center= -1.7D-11, 8.9D-12, 5.4D-12, r^2= 2.7D+00 + MO Center= 6.0D-13, 7.5D-14, 2.6D-13, r^2= 5.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 -2.179924 0.002209 1 U fxyz 59 2.091612 -0.002119 1 U fxyz - 66 -0.110506 -1.400390 1 U fxxy 56 0.106029 1.343658 1 U fxxy - 68 -1.158545 0.110506 1 U fxyy 58 1.111611 -0.106029 1 U fxyy - 141 -1.023126 0.200159 1 U fxxz 72 -0.108391 0.996768 1 U fyyz - 131 0.981677 -0.192050 1 U fxxz 67 0.091373 -0.977151 1 U fxxz + 143 -0.312485 2.296229 1 U fxyz 133 0.299826 -2.203205 1 U fxyz + 146 -1.938354 -0.096744 1 U fyyz 136 1.859828 0.092825 1 U fyyz + 73 -0.101195 1.578253 1 U fyzz 63 0.097095 -1.514316 1 U fyzz + 141 1.201927 0.096744 1 U fxxz 131 -1.153235 -0.092825 1 U fxxz + 71 -0.004451 -0.605576 1 U fyyy 70 0.596351 0.101195 1 U fxzz Vector 87 Occ=0.000000D+00 E=-6.129691D-01 - MO Center= -7.3D-13, 1.5D-12, 1.6D-12, r^2= 5.1D-01 + MO Center= 6.4D-13, 8.3D-13, 4.4D-13, r^2= 9.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 147 1.382849 0.597726 1 U fyzz 72 -0.673989 1.309112 1 U fyyz - 137 -1.326828 -0.573511 1 U fyzz 62 0.646685 -1.256078 1 U fyyz - 144 0.692637 -1.212540 1 U fxzz 142 -0.921425 0.991327 1 U fxyy - 134 -0.664577 1.163418 1 U fxzz 132 0.884097 -0.951167 1 U fxyy - 74 0.322591 -0.648847 1 U fzzz 67 -0.293783 0.637430 1 U fxxz + 144 -0.146538 -2.044582 1 U fxzz 134 0.140602 1.961753 1 U fxzz + 69 1.859750 0.377637 1 U fxyz 67 0.090077 1.859263 1 U fxxz + 59 -1.784409 -0.362338 1 U fxyz 57 -0.086428 -1.783941 1 U fxxz + 147 0.609496 -0.384989 1 U fyzz 137 -0.584804 0.369393 1 U fyzz + 74 -0.132882 -0.663519 1 U fzzz 64 0.127499 0.636639 1 U fzzz Vector 88 Occ=0.000000D+00 E=-6.129691D-01 - MO Center= -8.5D-12, 8.5D-13, 6.0D-13, r^2= 2.1D+00 + MO Center= 3.6D-13, 2.2D-12, 2.2D-12, r^2= 2.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 73 0.146949 -1.415130 1 U fyzz 68 -1.283994 0.595329 1 U fxyy - 146 1.395104 -0.002510 1 U fyyz 63 -0.140996 1.357801 1 U fyzz - 58 1.231978 -0.571211 1 U fxyy 70 1.344073 -0.146949 1 U fxzz - 136 -1.338586 0.002409 1 U fyyz 60 -1.289622 0.140996 1 U fxzz - 143 0.739768 0.543163 1 U fxyz 133 -0.709799 -0.521158 1 U fxyz + 69 0.145817 -2.478441 1 U fxyz 59 -0.139910 2.378036 1 U fxyz + 147 0.296865 1.943462 1 U fyzz 137 -0.284838 -1.864730 1 U fyzz + 72 -1.867260 0.218794 1 U fyyz 62 1.791614 -0.209930 1 U fyyz + 140 -0.019983 -0.670205 1 U fxxy 130 0.019173 0.643054 1 U fxxy + 49 0.035288 -0.599779 1 U fxyz 74 0.500621 -0.170365 1 U fzzz Vector 89 Occ=0.000000D+00 E=-6.129691D-01 - MO Center= -1.1D-11, 2.2D-12, 4.5D-12, r^2= 1.8D+00 + MO Center= 1.4D-12, 9.2D-13, 1.9D-12, r^2= 2.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 0.960981 1.586491 1 U fxyz 133 -0.922051 -1.522220 1 U fxyz - 69 -1.709521 -0.009752 1 U fxyz 59 1.640266 0.009357 1 U fxyz - 141 1.220404 -0.471188 1 U fxxz 131 -1.170964 0.452099 1 U fxxz - 140 -1.160440 0.230454 1 U fxxy 130 1.113429 -0.221118 1 U fxxy - 70 0.965021 -0.380671 1 U fxzz 142 0.053056 -0.998453 1 U fxyy + 70 -1.775900 -0.090494 1 U fxzz 60 1.703956 0.086828 1 U fxzz + 143 0.262212 -1.620523 1 U fxyz 133 -0.251590 1.554874 1 U fxyz + 141 -1.272310 -0.095130 1 U fxxz 68 1.266231 0.076588 1 U fxyy + 131 1.220767 0.091276 1 U fxxz 58 -1.214934 -0.073485 1 U fxyy + 73 0.090494 0.918018 1 U fyzz 63 -0.086828 -0.880828 1 U fyzz Vector 90 Occ=0.000000D+00 E=-6.129691D-01 - MO Center= -1.3D-11, 1.2D-12, 1.1D-12, r^2= 1.8D+00 + MO Center= 1.3D-13, 2.1D-13, 2.5D-13, r^2= 5.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 1.467656 1.017136 1 U fxyz 133 -1.408199 -0.975931 1 U fxyz - 69 1.411600 -0.664583 1 U fxyz 59 -1.354414 0.637660 1 U fxyz - 66 -0.873401 -0.927506 1 U fxxy 56 0.838018 0.889932 1 U fxxy - 73 0.379452 1.136684 1 U fyzz 63 -0.364080 -1.090635 1 U fyzz - 67 0.595662 0.886975 1 U fxxz 57 -0.571531 -0.851042 1 U fxxz + 142 -0.763775 1.754557 1 U fxyy 140 1.749509 0.729319 1 U fxxy + 132 0.732833 -1.683478 1 U fxyy 130 -1.678634 -0.699773 1 U fxxy + 69 0.827868 0.367156 1 U fxyz 72 -0.375129 0.785957 1 U fyyz + 59 -0.794330 -0.352282 1 U fxyz 62 0.359932 -0.754117 1 U fyyz + 67 0.271760 -0.770813 1 U fxxz 57 -0.260751 0.739586 1 U fxxz Vector 91 Occ=0.000000D+00 E=-6.020854D-01 - MO Center= -1.9D-12, 6.3D-13, 6.6D-13, r^2= 2.7D-01 + MO Center= 2.8D-12, 1.7D-12, 4.8D-13, r^2= 2.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 -0.105639 1.985173 1 U fxyz 133 0.103553 -1.945969 1 U fxyz - 140 -1.427923 -0.018650 1 U fxxy 130 1.399724 0.018281 1 U fxxy - 141 -1.258947 -0.077980 1 U fxxz 131 1.234085 0.076440 1 U fxxz - 142 0.028255 1.176914 1 U fxyy 132 -0.027697 -1.153672 1 U fxyy - 144 0.004921 1.024041 1 U fxzz 134 -0.004823 -1.003818 1 U fxzz + 66 0.235037 -1.849187 1 U fxxy 56 -0.230396 1.812669 1 U fxxy + 68 1.648132 0.198101 1 U fxyy 58 -1.615584 -0.194189 1 U fxyy + 73 -0.156255 1.398670 1 U fyzz 63 0.153169 -1.371048 1 U fyzz + 146 1.197614 0.119319 1 U fyyz 136 -1.173964 -0.116963 1 U fyyz + 65 -0.807951 -0.118119 1 U fxxx 55 0.791996 0.115786 1 U fxxx Vector 92 Occ=0.000000D+00 E=-6.020854D-01 - MO Center= -1.8D-11, 8.7D-12, 6.7D-12, r^2= 3.0D+00 + MO Center= 5.3D-13, 3.3D-13, 2.7D-13, r^2= 5.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 -2.171863 0.560096 1 U fxyz 59 2.128972 -0.549035 1 U fxyz - 67 0.324471 1.427155 1 U fxxz 57 -0.318063 -1.398971 1 U fxxz - 66 0.205595 1.271676 1 U fxxy 56 -0.201535 -1.246563 1 U fxxy - 68 -1.142763 0.112717 1 U fxyy 58 1.120195 -0.110491 1 U fxyy - 70 -0.830059 0.185743 1 U fxzz 60 0.813667 -0.182075 1 U fxzz + 143 -0.484349 3.076392 1 U fxyz 133 0.474784 -3.015639 1 U fxyz + 141 -1.811446 -0.193101 1 U fxxz 131 1.775673 0.189288 1 U fxxz + 73 0.049073 -0.927751 1 U fyzz 63 -0.048104 0.909429 1 U fyzz + 66 -0.119080 0.883584 1 U fxxy 56 0.116729 -0.866135 1 U fxxy + 123 -0.124466 0.790557 1 U fxyz 144 -0.540280 0.564402 1 U fxzz Vector 93 Occ=0.000000D+00 E=-6.020854D-01 - MO Center= -2.2D-12, 7.5D-13, 2.2D-12, r^2= 1.3D+00 + MO Center= 6.5D-13, -1.2D-13, 8.9D-13, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 144 -0.346115 -1.426707 1 U fxzz 134 0.339280 1.398532 1 U fxzz - 142 0.131371 1.240565 1 U fxyy 132 -0.128776 -1.216067 1 U fxyy - 67 -0.359807 -1.000121 1 U fxxz 57 0.352701 0.980370 1 U fxxz - 72 -0.829965 -0.516218 1 U fyyz 62 0.813575 0.506024 1 U fyyz - 73 0.202376 0.909123 1 U fyzz 63 -0.198380 -0.891170 1 U fyzz + 144 1.761933 -1.296787 1 U fxzz 134 -1.727138 1.271177 1 U fxzz + 67 1.136336 -1.072001 1 U fxxz 57 -1.113896 1.050831 1 U fxxz + 69 -0.449572 -1.251193 1 U fxyz 59 0.440694 1.226484 1 U fxyz + 143 -0.326335 0.951099 1 U fxyz 133 0.319891 -0.932316 1 U fxyz + 142 -0.733980 0.574857 1 U fxyy 132 0.719485 -0.563505 1 U fxyy Vector 94 Occ=0.000000D+00 E=-6.020854D-01 - MO Center= -3.0D-12, 4.5D-12, -2.8D-13, r^2= 1.6D+00 + MO Center= 1.3D-12, 9.4D-13, 9.8D-13, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 147 1.249857 -0.771857 1 U fyzz 137 -1.225175 0.756614 1 U fyzz - 142 -0.465552 -1.092322 1 U fxyy 132 0.456358 1.070751 1 U fxyy - 72 -0.684663 -0.806880 1 U fyyz 62 0.671142 0.790946 1 U fyyz - 70 0.827420 -0.586538 1 U fxzz 60 -0.811080 0.574955 1 U fxzz - 69 0.885954 -0.174387 1 U fxyz 68 -0.612747 0.641653 1 U fxyy + 146 -1.661934 -0.270869 1 U fyyz 136 1.629114 0.265520 1 U fyyz + 73 0.190524 -1.488912 1 U fyzz 63 -0.186762 1.459508 1 U fyzz + 66 0.329793 -1.030556 1 U fxxy 56 -0.323280 1.010204 1 U fxxy + 69 0.672864 -0.674593 1 U fxyz 59 -0.659577 0.661271 1 U fxyz + 68 0.857533 0.249448 1 U fxyy 58 -0.840598 -0.244522 1 U fxyy Vector 95 Occ=0.000000D+00 E=-6.020854D-01 - MO Center= -5.1D-12, 1.9D-13, -3.0D-13, r^2= 1.3D+00 + MO Center= 2.2D-13, 2.6D-12, 1.8D-12, r^2= 2.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 72 -0.215135 1.310328 1 U fyyz 62 0.210887 -1.284451 1 U fyyz - 73 0.226612 1.198403 1 U fyzz 63 -0.222137 -1.174737 1 U fyzz - 68 -1.069827 -0.499334 1 U fxyy 58 1.048700 0.489473 1 U fxyy - 69 0.986101 0.367899 1 U fxyz 59 -0.966628 -0.360634 1 U fxyz - 144 0.235547 0.911887 1 U fxzz 134 -0.230895 -0.893879 1 U fxzz + 72 2.074209 0.066038 1 U fyyz 62 -2.033247 -0.064734 1 U fyyz + 147 -0.063506 1.675643 1 U fyzz 137 0.062252 -1.642552 1 U fyzz + 142 -1.015967 0.051619 1 U fxyy 132 0.995904 -0.050600 1 U fxyy + 69 0.005064 -0.797132 1 U fxyz 59 -0.004964 0.781390 1 U fxyz + 67 -0.700744 -0.183240 1 U fxxz 57 0.686906 0.179622 1 U fxxz Vector 96 Occ=0.000000D+00 E=-6.020854D-01 - MO Center= -7.0D-12, -5.2D-13, 8.2D-13, r^2= 1.6D+00 + MO Center= 7.6D-13, -3.1D-13, 1.3D-12, r^2= 1.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 146 -1.376640 0.512128 1 U fyyz 136 1.349454 -0.502015 1 U fyyz - 70 1.325184 -0.003287 1 U fxzz 60 -1.299014 0.003223 1 U fxzz - 143 -1.030832 -0.624389 1 U fxyz 133 1.010475 0.612058 1 U fxyz - 141 -1.012990 -0.512128 1 U fxxz 131 0.992985 0.502015 1 U fxxz - 73 0.003287 -1.064445 1 U fyzz 63 -0.003223 1.043425 1 U fyzz + 69 1.763675 -2.779105 1 U fxyz 59 -1.728845 2.724223 1 U fxyz + 147 0.719857 -1.403809 1 U fyzz 137 -0.705641 1.376087 1 U fyzz + 67 -1.272501 -0.541304 1 U fxxz 57 1.247371 0.530614 1 U fxxz + 140 -0.335027 0.929522 1 U fxxy 130 0.328411 -0.911166 1 U fxxy + 49 0.453221 -0.714162 1 U fxyz 142 -0.460030 -0.546810 1 U fxyy Vector 97 Occ=0.000000D+00 E=-6.020854D-01 - MO Center= -3.0D-12, 1.0D-12, 1.3D-12, r^2= 4.4D-01 + MO Center= 1.9D-12, 7.5D-13, 2.8D-12, r^2= 3.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 143 2.151245 0.197820 1 U fxyz 133 -2.108762 -0.193913 1 U fxyz - 69 -0.820581 1.412433 1 U fxyz 59 0.804376 -1.384540 1 U fxyz - 141 -0.482802 1.164413 1 U fxxz 131 0.473267 -1.141418 1 U fxxz - 146 -0.382972 -1.164413 1 U fyyz 140 -0.070149 -1.201551 1 U fxxy - 136 0.375409 1.141418 1 U fyyz 130 0.068764 1.177823 1 U fxxy + 70 -2.248995 -0.192635 1 U fxzz 60 2.204582 0.188831 1 U fxzz + 143 -0.301073 1.879703 1 U fxyz 133 0.295128 -1.842582 1 U fxyz + 141 1.309144 0.042098 1 U fxxz 131 -1.283291 -0.041267 1 U fxxz + 68 1.265846 0.142994 1 U fxyy 58 -1.240848 -0.140170 1 U fxyy + 146 0.707230 -0.042098 1 U fyyz 136 -0.693264 0.041267 1 U fyyz Vector 98 Occ=0.000000D+00 E=-6.020854D-01 - MO Center= -1.7D-11, 4.7D-12, 4.2D-12, r^2= 2.8D+00 + MO Center= -8.8D-14, 1.5D-13, 2.2D-13, r^2= 3.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 69 0.418112 -1.925497 1 U fxyz 59 -0.409855 1.887472 1 U fxyz - 143 1.735937 -0.181869 1 U fxyz 133 -1.701655 0.178277 1 U fxyz - 66 1.247462 0.510568 1 U fxxy 56 -1.222827 -0.500486 1 U fxxy - 70 0.379554 1.131387 1 U fxzz 67 -1.190210 -0.084539 1 U fxxz - 60 -0.372058 -1.109044 1 U fxzz 57 1.166705 0.082869 1 U fxxz + 140 1.594381 1.355054 1 U fxxy 130 -1.562895 -1.328294 1 U fxxy + 142 1.188560 -1.323902 1 U fxyy 132 -1.165088 1.297757 1 U fxyy + 145 -0.641399 -0.596068 1 U fyyy 135 0.628733 0.584297 1 U fyyy + 72 0.599644 -0.600297 1 U fyyz 62 -0.587802 0.588442 1 U fyyz + 139 -0.459231 0.514515 1 U fxxx 129 0.450162 -0.504354 1 U fxxx Vector 99 Occ=0.000000D+00 E=-5.927307D-01 - MO Center= -2.5D-14, 8.8D-16, 1.3D-14, r^2= 2.0D-03 + MO Center= 6.5D-13, 6.2D-13, 7.3D-12, r^2= 4.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 20 -0.010074 1.139795 1 U pz 93 -1.139795 -0.010074 1 U py - 92 -0.010074 1.139795 1 U px 67 0.008573 -0.969958 1 U fxxz - 144 0.008573 -0.969958 1 U fxzz 74 0.008573 -0.969958 1 U fzzz - 140 0.969958 0.008573 1 U fxxy 145 0.969958 0.008573 1 U fyyy - 139 0.008573 -0.969958 1 U fxxx 142 0.008573 -0.969958 1 U fxyy + 20 0.989675 0.565803 1 U pz 92 0.989675 0.565803 1 U px + 93 -0.565803 0.989675 1 U py 142 -0.842207 -0.481495 1 U fxyy + 74 -0.842207 -0.481495 1 U fzzz 72 -0.842207 -0.481495 1 U fyyz + 147 0.481495 -0.842207 1 U fyzz 140 0.481495 -0.842207 1 U fxxy + 67 -0.842207 -0.481495 1 U fxxz 139 -0.842207 -0.481495 1 U fxxx Vector 100 Occ=0.000000D+00 E=-5.927307D-01 - MO Center= -7.2D-11, 2.5D-12, 2.5D-12, r^2= 5.6D+00 + MO Center= 9.7D-12, 8.2D-13, 7.9D-13, r^2= 5.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 18 -1.139840 0.000000 1 U px 19 0.000000 1.139840 1 U py - 94 1.139840 0.000000 1 U pz 70 0.969996 0.000000 1 U fxzz - 146 -0.969996 0.000000 1 U fyyz 73 0.000000 -0.969996 1 U fyzz - 71 0.000000 -0.969996 1 U fyyy 65 0.969996 0.000000 1 U fxxx - 148 -0.969996 0.000000 1 U fzzz 68 0.969996 0.000000 1 U fxyy + 18 -1.139996 0.000000 1 U px 94 1.139996 0.000000 1 U pz + 19 0.000000 1.139996 1 U py 148 -0.970128 0.000000 1 U fzzz + 146 -0.970128 0.000000 1 U fyyz 70 0.970128 0.000000 1 U fxzz + 141 -0.970128 0.000000 1 U fxxz 65 0.970128 0.000000 1 U fxxx + 66 0.000000 -0.970128 1 U fxxy 68 0.970128 0.000000 1 U fxyy Vector 101 Occ=0.000000D+00 E=-5.442641D-01 - MO Center= -1.6D-11, -2.4D-12, -6.0D-12, r^2= 5.1D+00 + MO Center= 7.0D-12, 2.0D-13, 3.5D-12, r^2= 9.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 0.659172 2.239779 1 U pz 15 2.046844 -0.222013 1 U px - 67 -0.547534 -1.860449 1 U fxxz 74 -0.547534 -1.860449 1 U fzzz - 72 -0.547534 -1.860449 1 U fyyz 70 -1.700189 0.184412 1 U fxzz - 68 -1.700189 0.184412 1 U fxyy 65 -1.700189 0.184412 1 U fxxx - 90 1.442332 -0.788787 1 U py 140 -1.198058 0.655197 1 U fxxy + 15 -2.631410 0.202307 1 U px 91 -2.290268 0.000000 1 U pz + 65 2.185753 -0.168044 1 U fxxx 70 2.185753 -0.168044 1 U fxzz + 68 2.185753 -0.168044 1 U fxyy 141 1.902388 0.000000 1 U fxxz + 148 1.902388 0.000000 1 U fzzz 146 1.902388 0.000000 1 U fyyz + 18 -1.405823 0.108082 1 U px 17 -1.375203 -0.167641 1 U pz Vector 102 Occ=0.000000D+00 E=-5.442641D-01 - MO Center= -4.0D-12, -3.2D-12, 1.6D-12, r^2= 1.8D+00 + MO Center= -1.6D-12, -4.7D-13, 2.3D-12, r^2= 1.0D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 -0.208731 -2.579964 1 U px 144 0.173380 2.143020 1 U fxzz - 139 0.173380 2.143020 1 U fxxx 142 0.173380 2.143020 1 U fxyy - 91 -1.634678 0.000000 1 U pz 90 -1.469253 -0.210191 1 U py - 92 -0.111514 -1.378338 1 U px 148 1.357829 0.000000 1 U fzzz - 146 1.357829 0.000000 1 U fyyz 141 1.357829 0.000000 1 U fxxz + 17 -2.786904 -0.349942 1 U pz 74 2.314913 0.290676 1 U fzzz + 72 2.314913 0.290676 1 U fyyz 67 2.314913 0.290676 1 U fxxz + 89 1.854255 0.410063 1 U px 142 -1.540217 -0.340614 1 U fxyy + 139 -1.540217 -0.340614 1 U fxxx 144 -1.540217 -0.340614 1 U fxzz + 20 -1.488895 -0.186955 1 U pz 15 1.256300 -0.091304 1 U px Vector 103 Occ=0.000000D+00 E=-5.442641D-01 - MO Center= -2.0D-11, 7.4D-12, -2.7D-14, r^2= 4.7D+00 + MO Center= -4.4D-14, -2.1D-14, 7.9D-14, r^2= 3.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 1.887630 0.864815 1 U py 15 -1.940106 -0.712453 1 U px - 17 0.041860 1.779847 1 U pz 140 -1.567940 -0.718350 1 U fxxy - 147 -1.567940 -0.718350 1 U fyzz 145 -1.567940 -0.718350 1 U fyyy - 70 1.611529 0.591792 1 U fxzz 68 1.611529 0.591792 1 U fxyy - 65 1.611529 0.591792 1 U fxxx 16 0.712453 -1.384271 1 U py + 90 -0.970457 -2.838607 1 U py 147 0.806100 2.357859 1 U fyzz + 140 0.806100 2.357859 1 U fxxy 145 0.806100 2.357859 1 U fyyy + 89 2.333242 -0.586938 1 U px 142 -1.938084 0.487534 1 U fxyy + 139 -1.938084 0.487534 1 U fxxx 144 -1.938084 0.487534 1 U fxzz + 93 -0.518464 -1.516517 1 U py 92 1.246528 -0.313570 1 U px Vector 104 Occ=0.000000D+00 E=-5.442641D-01 - MO Center= -5.6D-13, 6.9D-13, -1.7D-13, r^2= 2.4D-01 + MO Center= 1.2D-12, 2.4D-13, -8.5D-14, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 -2.576799 0.000000 1 U pz 16 0.343130 2.267818 1 U py - 146 2.140391 0.000000 1 U fyyz 148 2.140391 0.000000 1 U fzzz - 141 2.140391 0.000000 1 U fxxz 73 -0.285017 -1.883740 1 U fyzz - 71 -0.285017 -1.883740 1 U fyyy 66 -0.285017 -1.883740 1 U fxxy - 89 0.366676 1.375437 1 U px 94 -1.376647 0.000000 1 U pz + 16 -0.294888 -3.141288 1 U py 66 0.244946 2.609278 1 U fxxy + 71 0.244946 2.609278 1 U fyyy 73 0.244946 2.609278 1 U fyzz + 91 1.899501 0.000000 1 U pz 19 -0.157543 -1.678223 1 U py + 141 -1.577801 0.000000 1 U fxxz 148 -1.577801 0.000000 1 U fzzz + 146 -1.577801 0.000000 1 U fyyz 15 -1.241787 0.294888 1 U px Vector 105 Occ=0.000000D+00 E=-4.493874D-01 - MO Center= 2.6D-11, -9.0D-12, -1.1D-11, r^2= 2.2D+01 + MO Center= -2.4D-12, -1.8D-12, -2.1D-12, r^2= 1.3D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -12.253374 -5.147935 1 U s 5 -10.091991 -4.239886 1 U s - 44 4.876455 2.048715 1 U dzz 39 4.876455 2.048715 1 U dxx - 42 4.876455 2.048715 1 U dyy 3 4.264351 1.791556 1 U s - 36 3.269299 1.373510 1 U dyy 33 3.269299 1.373510 1 U dxx - 38 3.269299 1.373510 1 U dzz 27 1.682867 0.707013 1 U dxx + 4 9.412680 -9.383017 1 U s 5 7.752368 -7.727938 1 U s + 44 -3.745948 3.734143 1 U dzz 39 -3.745948 3.734143 1 U dxx + 42 -3.745948 3.734143 1 U dyy 3 -3.275748 3.265425 1 U s + 36 -2.511378 2.503464 1 U dyy 38 -2.511378 2.503464 1 U dzz + 33 -2.511378 2.503464 1 U dxx 27 -1.292729 1.288655 1 U dxx Vector 106 Occ=0.000000D+00 E=-4.493874D-01 - MO Center= 3.8D-15, -2.2D-17, 8.8D-15, r^2= 8.5D-05 + MO Center= -3.8D-15, -1.3D-16, 3.6D-15, r^2= 7.9D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 13.290839 -0.000025 1 U s 79 10.946457 -0.000021 1 U s - 118 -5.289333 0.000010 1 U dzz 116 -5.289333 0.000010 1 U dyy - 113 -5.289333 0.000010 1 U dxx 77 -4.625404 0.000009 1 U s - 107 -3.546103 0.000007 1 U dxx 110 -3.546103 0.000007 1 U dyy - 112 -3.546103 0.000007 1 U dzz 101 -1.825352 0.000003 1 U dxx + 78 -13.290580 0.004973 1 U s 79 -10.946242 0.004096 1 U s + 113 5.289229 -0.001979 1 U dxx 118 5.289229 -0.001979 1 U dzz + 116 5.289229 -0.001979 1 U dyy 77 4.625314 -0.001731 1 U s + 110 3.546033 -0.001327 1 U dyy 112 3.546033 -0.001327 1 U dzz + 107 3.546033 -0.001327 1 U dxx 101 1.825316 -0.000683 1 U dxx Vector 107 Occ=0.000000D+00 E=-2.155755D-01 - MO Center= 3.3D-13, 5.7D-16, -1.6D-13, r^2= 1.4D-02 + MO Center= 9.4D-14, 4.7D-14, -1.1D-11, r^2= 3.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 -0.446399 16.616243 1 U px 90 -16.616243 -0.446399 1 U py - 17 -0.446399 16.616243 1 U pz 142 0.206084 -7.671053 1 U fxyy - 139 0.206084 -7.671053 1 U fxxx 144 0.206084 -7.671053 1 U fxzz - 140 7.671053 0.206084 1 U fxxy 147 7.671053 0.206084 1 U fyzz - 145 7.671053 0.206084 1 U fyyy 74 0.206084 -7.671053 1 U fzzz + 17 -16.633884 -0.719321 1 U pz 89 -16.633884 -0.719321 1 U px + 90 0.719321 -16.633884 1 U py 74 7.679197 0.332082 1 U fzzz + 72 7.679197 0.332082 1 U fyyz 67 7.679197 0.332082 1 U fxxz + 139 7.679197 0.332082 1 U fxxx 142 7.679197 0.332082 1 U fxyy + 144 7.679197 0.332082 1 U fxzz 147 -0.332082 7.679197 1 U fyzz Vector 108 Occ=0.000000D+00 E=-2.155755D-01 - MO Center= 8.5D-11, 1.4D-13, 2.7D-13, r^2= 3.5D+00 + MO Center= -1.2D-11, 4.7D-14, -6.4D-15, r^2= 3.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 16.622238 0.000000 1 U px 16 0.000000 -16.622238 1 U py - 91 -16.622238 0.000000 1 U pz 68 -7.673821 0.000000 1 U fxyy - 70 -7.673821 0.000000 1 U fxzz 65 -7.673821 0.000000 1 U fxxx - 73 0.000000 7.673821 1 U fyzz 66 0.000000 7.673821 1 U fxxy - 71 0.000000 7.673821 1 U fyyy 146 7.673821 0.000000 1 U fyyz + 91 -16.649430 0.000000 1 U pz 15 16.649430 0.000000 1 U px + 16 0.000000 -16.649430 1 U py 141 7.686374 0.000000 1 U fxxz + 148 7.686374 0.000000 1 U fzzz 146 7.686374 0.000000 1 U fyyz + 65 -7.686374 0.000000 1 U fxxx 70 -7.686374 0.000000 1 U fxzz + 68 -7.686374 0.000000 1 U fxyy 66 0.000000 7.686374 1 U fxxy Vector 109 Occ=0.000000D+00 E=-1.972752D-01 - MO Center= -7.8D-11, -1.1D-11, 2.6D-11, r^2= 1.8D+01 + MO Center= 1.2D-11, -2.0D-12, 5.6D-12, r^2= 1.2D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -73.524919 -29.145861 1 U s 3 22.385982 8.873981 1 U s - 36 20.528767 8.137766 1 U dyy 38 20.528767 8.137766 1 U dzz - 33 20.528767 8.137766 1 U dxx 5 -12.446292 -4.933809 1 U s - 44 10.174884 4.033405 1 U dzz 42 10.174884 4.033405 1 U dyy - 39 10.174884 4.033405 1 U dxx 27 4.528157 1.794997 1 U dxx + 4 -60.493292 50.950530 1 U s 3 18.418269 -15.512804 1 U s + 38 16.890229 -14.225811 1 U dzz 36 16.890229 -14.225811 1 U dyy + 33 16.890229 -14.225811 1 U dxx 5 -10.240299 8.624901 1 U s + 42 8.371478 -7.050885 1 U dyy 39 8.371478 -7.050885 1 U dxx + 44 8.371478 -7.050885 1 U dzz 27 3.725582 -3.137875 1 U dxx Vector 110 Occ=0.000000D+00 E=-1.972752D-01 - MO Center= 2.9D-15, 8.8D-20, 7.0D-15, r^2= 9.3D-08 + MO Center= -6.0D-16, 2.7D-20, 6.8D-16, r^2= 4.0D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 79.091055 -0.001050 1 U s 77 -24.080692 0.000320 1 U s - 110 -22.082878 0.000293 1 U dyy 112 -22.082878 0.000293 1 U dzz - 107 -22.082878 0.000293 1 U dxx 79 13.388527 -0.000178 1 U s - 118 -10.945164 0.000145 1 U dzz 116 -10.945164 0.000145 1 U dyy - 113 -10.945164 0.000145 1 U dxx 101 -4.870957 0.000065 1 U dxx + 78 79.091055 -0.001418 1 U s 77 -24.080692 0.000432 1 U s + 112 -22.082878 0.000396 1 U dzz 110 -22.082878 0.000396 1 U dyy + 107 -22.082878 0.000396 1 U dxx 79 13.388527 -0.000240 1 U s + 116 -10.945164 0.000196 1 U dyy 113 -10.945164 0.000196 1 U dxx + 118 -10.945164 0.000196 1 U dzz 101 -4.870957 0.000087 1 U dxx - Vector 111 Occ=0.000000D+00 E=-9.570876D-02 - MO Center= -2.8D-11, -2.7D-12, -6.1D-13, r^2= 5.8D+00 + Vector 111 Occ=0.000000D+00 E=-9.570875D-02 + MO Center= -9.8D-14, -7.1D-14, 3.3D-12, r^2= 5.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 -29.033388 2.477453 1 U px 16 -2.477453 -19.881828 1 U py - 68 12.776913 -1.090269 1 U fxyy 65 12.776913 -1.090269 1 U fxxx - 70 12.776913 -1.090269 1 U fxzz 91 -9.151561 0.000000 1 U pz - 73 1.090269 8.749526 1 U fyzz 66 1.090269 8.749526 1 U fxxy - 71 1.090269 8.749526 1 U fyyy 12 5.900956 -0.503535 1 U px + 17 -27.486097 8.306536 1 U pz 89 20.650571 -5.957258 1 U px + 74 12.095987 -3.655512 1 U fzzz 72 12.095987 -3.655512 1 U fyyz + 67 12.095987 -3.655512 1 U fxxz 139 -9.087832 2.621649 1 U fxxx + 142 -9.087832 2.621649 1 U fxyy 144 -9.087832 2.621649 1 U fxzz + 90 2.349278 6.835527 1 U py 14 5.586474 -1.688281 1 U pz - Vector 112 Occ=0.000000D+00 E=-9.570876D-02 - MO Center= 1.2D-15, -5.6D-15, 8.2D-14, r^2= 3.6D-02 + Vector 112 Occ=0.000000D+00 E=-9.570875D-02 + MO Center= 2.7D-12, -9.7D-15, -2.1D-14, r^2= 3.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 -4.569886 -28.747926 1 U px 90 -20.001939 2.282842 1 U py - 142 2.011100 12.651288 1 U fxyy 139 2.011100 12.651288 1 U fxxx - 144 2.011100 12.651288 1 U fxzz 17 2.287045 8.745988 1 U pz - 147 8.802384 -1.004625 1 U fyzz 140 8.802384 -1.004625 1 U fxxy - 145 8.802384 -1.004625 1 U fyyy 86 0.928817 5.842937 1 U px + 91 -28.079100 0.000000 1 U pz 15 -22.863896 0.367322 1 U px + 141 12.356953 0.000000 1 U fxxz 148 12.356953 0.000000 1 U fzzz + 146 12.356953 0.000000 1 U fyyz 65 10.061865 -0.161650 1 U fxxx + 70 10.061865 -0.161650 1 U fxzz 68 10.061865 -0.161650 1 U fxyy + 88 5.707000 0.000000 1 U pz 136 5.623616 0.000000 1 U fyyz - Vector 113 Occ=0.000000D+00 E=-9.570876D-02 - MO Center= 5.7D-13, -8.5D-13, 1.1D-11, r^2= 5.4D+00 + Vector 113 Occ=0.000000D+00 E=-9.570875D-02 + MO Center= -5.9D-15, -4.9D-15, 2.4D-13, r^2= 3.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 -27.984615 5.020890 1 U pz 90 2.977200 21.769226 1 U py - 72 12.315373 -2.209576 1 U fyyz 74 12.315373 -2.209576 1 U fzzz - 67 12.315373 -2.209576 1 U fxxz 147 -1.310196 -9.580126 1 U fyzz - 140 -1.310196 -9.580126 1 U fxxy 145 -1.310196 -9.580126 1 U fyyy - 89 6.215389 -2.043690 1 U px 14 5.687796 -1.020482 1 U pz + 90 12.163940 26.311426 1 U py 89 -18.945068 8.462481 1 U px + 147 -5.353065 -11.579042 1 U fyzz 145 -5.353065 -11.579042 1 U fyyy + 140 -5.353065 -11.579042 1 U fxxy 139 8.337280 -3.724139 1 U fxxx + 142 8.337280 -3.724139 1 U fxyy 144 8.337280 -3.724139 1 U fxzz + 17 -7.366358 3.701460 1 U pz 87 -2.472287 -5.347725 1 U py - Vector 114 Occ=0.000000D+00 E=-9.570876D-02 - MO Center= -1.5D-12, 1.8D-13, -2.4D-14, r^2= 2.8D-01 + Vector 114 Occ=0.000000D+00 E=-9.570875D-02 + MO Center= 1.9D-12, 7.0D-14, -3.6D-14, r^2= 2.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 28.396895 0.000000 1 U pz 16 -0.805453 -22.044888 1 U py - 146 -12.496807 0.000000 1 U fyyz 148 -12.496807 0.000000 1 U fzzz - 141 -12.496807 0.000000 1 U fxxz 73 0.354461 9.701438 1 U fyzz - 66 0.354461 9.701438 1 U fxxy 71 0.354461 9.701438 1 U fyyy - 15 6.352007 0.805453 1 U px 88 -5.771591 0.000000 1 U pz + 16 -1.011007 -29.396303 1 U py 15 -19.197509 1.011007 1 U px + 66 0.444921 12.936623 1 U fxxy 73 0.444921 12.936623 1 U fyzz + 71 0.444921 12.936623 1 U fyyy 91 10.198794 0.000000 1 U pz + 65 8.448373 -0.444921 1 U fxxx 70 8.448373 -0.444921 1 U fxzz + 68 8.448373 -0.444921 1 U fxyy 13 0.205484 5.974718 1 U py Vector 115 Occ=0.000000D+00 E= 7.105704D-01 - MO Center= 6.0D-11, -1.6D-12, -8.2D-12, r^2= 1.7D+00 + MO Center= -6.1D-13, -5.1D-13, -7.1D-12, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 -29.037294 1 U py 15 29.037294 0.000000 1 U px - 91 -29.037294 0.000000 1 U pz 73 0.000000 11.709974 1 U fyzz - 71 0.000000 11.709974 1 U fyyy 66 0.000000 11.709974 1 U fxxy - 68 -11.709974 0.000000 1 U fxyy 70 -11.709974 0.000000 1 U fxzz - 65 -11.709974 0.000000 1 U fxxx 146 11.709974 0.000000 1 U fyyz + 17 28.586168 6.292699 1 U pz 89 28.586168 6.292699 1 U px + 90 -6.292699 28.586168 1 U py 67 -11.528046 -2.537679 1 U fxxz + 74 -11.528046 -2.537679 1 U fzzz 72 -11.528046 -2.537679 1 U fyyz + 144 -11.528046 -2.537679 1 U fxzz 142 -11.528046 -2.537679 1 U fxyy + 139 -11.528046 -2.537679 1 U fxxx 147 2.537679 -11.528046 1 U fyzz --------------------------------------------- @@ -13945,17 +13950,17 @@ task sodft energy alpha 21 22 23 24 25 26 27 28 29 30 - beta 2 10 11 2 10 2 2 10 11 2 + beta 2 10 11 2 10 2 2 9 9 2 overlap 0.043 0.000 0.000 0.043 0.000 0.043 0.018 0.000 0.000 0.018 alpha 31 32 33 34 35 36 37 38 39 40 - beta 10 2 2 10 11 2 2 2 2 10 + beta 10 2 2 2 2 2 2 2 2 2 overlap 0.000 0.018 0.006 0.000 0.000 0.006 0.000 0.006 0.002 0.000 alpha 41 42 43 44 45 46 47 48 49 50 - beta 11 2 2 2 9 10 11 9 9 9 + beta 2 2 2 2 9 10 11 9 9 9 overlap 0.000 0.002 0.000 0.002 0.033 0.033 0.033 0.033 0.000 0.033 @@ -13979,7 +13984,7 @@ task sodft energy = 0.0914 (Exact = 0.0000) - Task times cpu: 120.3s wall: 120.4s + Task times cpu: 81.0s wall: 96.5s NWChem Input Module @@ -14092,42 +14097,42 @@ task sodft energy Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 U 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - Time prior to 1st pass: 371.2 + Time prior to 1st pass: 186.7 - Grid_pts file = ./u_sodft_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/u_sodft_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 68 Max. recs in file = 560267 + Max. records in memory = 18 Max. recs in file = 111194 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.26 12258450 - Stack Space remaining (MW): 13.06 13061188 + Heap Space remaining (MW): 16.15 16149700 + Stack Space remaining (MW): 16.34 16337988 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -43.7255075729 -4.37D+01 7.39D-02 7.27D+00 379.1 + d= 0,ls=0.0,diis 1 -43.7255075730 -4.37D+01 7.39D-02 7.27D+00 188.9 7.39D-02 7.27D+00 - d= 0,ls=0.0,diis 2 -44.6116650481 -8.86D-01 6.42D-03 2.88D-02 391.9 + d= 0,ls=0.0,diis 2 -44.6116650482 -8.86D-01 6.42D-03 2.88D-02 192.3 6.42D-03 2.88D-02 - d= 0,ls=0.0,diis 3 -44.6151901538 -3.53D-03 5.72D-04 1.70D-04 404.7 + d= 0,ls=0.0,diis 3 -44.6151901540 -3.53D-03 5.72D-04 1.70D-04 195.7 5.72D-04 1.70D-04 - d= 0,ls=0.0,diis 4 -44.6152269118 -3.68D-05 2.54D-05 6.32D-07 417.5 + d= 0,ls=0.0,diis 4 -44.6152269120 -3.68D-05 2.54D-05 6.32D-07 199.1 2.54D-05 6.32D-07 - d= 0,ls=0.0,diis 5 -44.6152270605 -1.49D-07 1.38D-05 8.70D-09 431.9 + d= 0,ls=0.0,diis 5 -44.6152270605 -1.49D-07 1.38D-05 8.70D-09 202.7 1.38D-05 8.70D-09 - d= 0,ls=0.0,diis 6 -44.6152270619 -1.38D-09 8.99D-07 4.51D-11 447.4 - 8.99D-07 4.51D-11 + d= 0,ls=0.0,diis 6 -44.6152270619 -1.38D-09 8.92D-07 4.50D-11 206.8 + 8.92D-07 4.50D-11 Total DFT energy = -44.615227061864 - One electron energy = -58.805446420449 - Coulomb energy = 17.945914152245 - Exchange-Corr. energy = -3.755694793659 + One electron energy = -58.805446420441 + Coulomb energy = 17.945914152234 + Exchange-Corr. energy = -3.755694793656 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 7.999999999999 - Total iterative time = 91.3s + Total iterative time = 24.1s @@ -14135,1137 +14140,1133 @@ task sodft energy ------------------------------------ Vector 2 Occ=1.000000D+00 E=-4.546312D+00 - MO Center= 3.0D-11, 8.3D-13, -4.5D-12, r^2= 1.8D-02 + MO Center= -5.6D-13, -7.5D-16, 3.3D-13, r^2= 2.2D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 2 -0.212094 -1.237509 1 U s 1 -0.151081 -0.881511 1 U s - 3 -0.076207 -0.444643 1 U s + 76 1.255978 0.000412 1 U s 75 0.894667 0.000294 1 U s + 77 0.451279 0.000148 1 U s Vector 3 Occ=1.000000D+00 E=-3.820813D+00 - MO Center= -1.1D-10, -4.7D-12, -4.5D-12, r^2= 2.3D-01 + MO Center= -2.8D-13, 1.1D-13, -5.1D-12, r^2= 2.6D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 0.687179 0.000000 1 U px 16 0.000000 -0.687179 1 U py - 91 -0.687179 0.000000 1 U pz 9 -0.626047 0.000000 1 U px - 10 0.000000 0.626047 1 U py 85 0.626047 0.000000 1 U pz - 65 -0.272049 0.000000 1 U fxxx 71 0.000000 0.272049 1 U fyyy - 148 0.272049 0.000000 1 U fzzz 70 -0.272049 0.000000 1 U fxzz + 17 -0.073062 0.683350 1 U pz 90 -0.683350 -0.073062 1 U py + 89 -0.073062 0.683350 1 U px 11 0.066562 -0.622559 1 U pz + 84 0.622559 0.066562 1 U py 83 0.066562 -0.622559 1 U px + 74 0.028925 -0.270533 1 U fzzz 145 0.270533 0.028925 1 U fyyy + 139 0.028925 -0.270533 1 U fxxx 67 0.028925 -0.270533 1 U fxxz Vector 4 Occ=1.000000D+00 E=-3.820813D+00 - MO Center= 3.0D-13, -6.3D-14, 1.6D-12, r^2= 3.3D-03 + MO Center= -2.9D-10, 1.4D-12, 6.1D-12, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 -0.081267 -0.682357 1 U px 90 0.682357 -0.081267 1 U py - 17 -0.081267 -0.682357 1 U pz 83 0.074037 0.621654 1 U px - 11 0.074037 0.621654 1 U pz 84 -0.621654 0.074037 1 U py - 139 0.032173 0.270140 1 U fxxx 145 -0.270140 0.032173 1 U fyyy - 74 0.032173 0.270140 1 U fzzz 142 0.032173 0.270140 1 U fxyy + 91 0.687245 0.000000 1 U pz 16 0.000000 0.687245 1 U py + 15 -0.687245 0.000000 1 U px 85 -0.626107 0.000000 1 U pz + 10 0.000000 -0.626107 1 U py 9 0.626107 0.000000 1 U px + 148 -0.272075 0.000000 1 U fzzz 71 0.000000 -0.272075 1 U fyyy + 65 0.272075 0.000000 1 U fxxx 141 -0.272075 0.000000 1 U fxxz Vector 5 Occ=1.000000D+00 E=-3.146996D+00 - MO Center= -1.8D-11, 1.4D-12, 1.5D-12, r^2= 3.4D-02 + MO Center= -1.9D-12, -7.3D-13, 2.0D-11, r^2= 1.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 85 -0.412899 0.000000 1 U pz 83 0.017397 0.376503 1 U px - 84 0.314235 -0.028274 1 U py 88 -0.300531 0.000000 1 U pz - 10 0.007628 0.276359 1 U py 86 0.012663 0.274040 1 U px - 91 -0.274022 0.000000 1 U pz 89 0.011546 0.249868 1 U px - 87 0.228718 -0.020580 1 U py 90 0.208543 -0.018764 1 U py + 83 -0.059389 -0.502948 1 U px 84 -0.343077 -0.203149 1 U py + 86 -0.043227 -0.366074 1 U px 89 -0.039414 -0.333783 1 U px + 11 0.262538 0.159871 1 U pz 87 -0.249711 -0.147863 1 U py + 90 -0.227684 -0.134820 1 U py 14 0.191090 0.116363 1 U pz + 80 -0.024013 -0.203358 1 U px 17 0.174234 0.106099 1 U pz Vector 6 Occ=1.000000D+00 E=-3.146996D+00 - MO Center= -1.1D-10, 2.9D-11, -2.3D-11, r^2= 2.7D-01 + MO Center= 5.6D-12, 1.4D-11, 4.1D-12, r^2= 2.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 11 0.069737 -0.403636 1 U pz 9 0.371127 0.082509 1 U px - 10 -0.082509 0.307157 1 U py 14 0.050758 -0.293789 1 U pz - 12 0.270127 0.060055 1 U px 84 -0.268813 -0.054526 1 U py - 17 0.046281 -0.267875 1 U pz 15 0.246299 0.054758 1 U px - 13 -0.060055 0.223566 1 U py 16 -0.054758 0.203846 1 U py + 10 0.360539 -0.274444 1 U py 85 0.398918 0.000000 1 U pz + 9 0.124474 -0.360539 1 U px 13 0.262421 -0.199756 1 U py + 16 0.239273 -0.182136 1 U py 88 0.290355 0.000000 1 U pz + 12 0.090599 -0.262421 1 U px 91 0.264743 0.000000 1 U pz + 15 0.082608 -0.239273 1 U px 7 0.145777 -0.110967 1 U py Vector 7 Occ=1.000000D+00 E=-3.146996D+00 - MO Center= -8.6D-12, -6.3D-12, -3.6D-12, r^2= 3.7D-02 + MO Center= 4.8D-13, 9.5D-13, 6.8D-11, r^2= 3.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 83 -0.010956 0.402393 1 U px 85 0.390097 0.000000 1 U pz - 84 0.291981 -0.034343 1 U py 86 -0.007974 0.292884 1 U px - 88 0.283935 0.000000 1 U pz 10 0.064601 -0.272154 1 U py - 89 -0.007271 0.267049 1 U px 91 0.258889 0.000000 1 U pz - 87 0.212520 -0.024997 1 U py 13 0.047020 -0.198089 1 U py + 11 0.416120 -0.270120 1 U pz 84 0.018964 -0.424783 1 U py + 14 0.302876 -0.196609 1 U pz 17 0.276159 -0.179266 1 U pz + 87 0.013803 -0.309181 1 U py 83 0.008663 0.289084 1 U px + 90 0.012585 -0.281908 1 U py 86 0.006305 0.210412 1 U px + 8 0.168250 -0.109218 1 U pz 89 0.005749 0.191851 1 U px Vector 8 Occ=1.000000D+00 E=-3.146996D+00 - MO Center= -1.3D-10, 5.8D-11, 6.1D-11, r^2= 3.3D-01 + MO Center= -1.1D-10, 1.3D-10, 7.9D-12, r^2= 3.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 9 -0.373456 -0.141468 1 U px 11 0.148789 -0.364209 1 U pz - 10 0.141468 -0.254894 1 U py 12 -0.271823 -0.102968 1 U px - 14 0.108297 -0.265092 1 U pz 84 -0.278693 -0.043950 1 U py - 15 -0.247845 -0.093885 1 U px 17 0.098744 -0.241709 1 U pz - 13 0.102968 -0.185526 1 U py 87 -0.202849 -0.031989 1 U py + 9 0.283652 0.337949 1 U px 85 0.425967 0.000000 1 U pz + 10 -0.337949 -0.142315 1 U py 12 0.206458 0.245979 1 U px + 88 0.310043 0.000000 1 U pz 15 0.188246 0.224281 1 U px + 91 0.282694 0.000000 1 U pz 13 -0.245979 -0.103585 1 U py + 16 -0.224281 -0.094448 1 U py 6 0.114689 0.136644 1 U px Vector 9 Occ=0.000000D+00 E=-2.589941D+00 - MO Center= 7.8D-12, -5.2D-12, -3.0D-12, r^2= 1.0D-01 + MO Center= -4.0D-13, -1.0D-12, 2.8D-11, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 2.209647 -0.603940 1 U fxyz 49 -0.725611 0.494211 1 U fxyz - 126 0.170018 0.800713 1 U fyyz 121 -0.104188 -0.800713 1 U fxxz - 53 0.762215 -0.219516 1 U fyzz 50 -0.131742 -0.762215 1 U fxzz - 46 -0.646719 0.302179 1 U fxxy 48 0.280236 0.646719 1 U fxyy - 120 -0.161054 0.514563 1 U fxxy 122 -0.422907 -0.188749 1 U fxyy + 49 2.482335 0.563405 1 U fxyz 120 0.827336 0.193075 1 U fxxy + 122 -0.180042 0.830074 1 U fxyy 127 -0.821608 -0.214223 1 U fyzz + 52 0.208240 -0.822438 1 U fyyz 124 0.162091 -0.832562 1 U fxzz + 47 -0.169140 0.830652 1 U fxxz 123 -0.289453 0.110242 1 U fxyz Vector 10 Occ=0.000000D+00 E=-2.589941D+00 - MO Center= 1.6D-11, -2.9D-12, -3.2D-12, r^2= 2.2D-01 + MO Center= -1.6D-13, 5.9D-13, 1.2D-11, r^2= 1.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 2.290501 -0.060875 1 U fxyz 123 0.836919 0.262955 1 U fxyz - 52 -0.069075 -0.815679 1 U fyyz 47 0.132840 0.797589 1 U fxxz - 127 -0.792814 0.010048 1 U fyzz 124 -0.095068 -0.768694 1 U fxzz - 120 0.706128 0.103267 1 U fxxy 122 -0.082012 0.700098 1 U fxyy - 46 -0.302360 -0.444952 1 U fxxy 48 -0.349450 0.302360 1 U fxyy + 123 -2.544892 0.054527 1 U fxyz 46 0.849858 -0.024976 1 U fxxy + 48 -0.011759 -0.849858 1 U fxyy 53 -0.847852 0.044554 1 U fyzz + 126 -0.037864 -0.847183 1 U fyyz 50 -0.008312 0.847852 1 U fxzz + 121 -0.001786 0.847183 1 U fxxz 49 -0.261488 -0.166033 1 U fxyz Vector 11 Occ=0.000000D+00 E=-2.589941D+00 - MO Center= 4.5D-12, -2.2D-12, -4.5D-13, r^2= 4.4D-02 + MO Center= -4.3D-13, -8.0D-13, 1.0D-11, r^2= 9.3D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 127 1.109337 -0.040698 1 U fyzz 124 -0.002856 -1.068114 1 U fxzz - 52 0.037575 1.035472 1 U fyyz 122 -0.006512 0.846517 1 U fxyy - 48 0.621932 -0.009056 1 U fxyy 47 -0.004910 0.597616 1 U fxxz - 46 0.009056 0.593501 1 U fxxy 54 -0.010889 -0.544363 1 U fzzz - 125 -0.470497 0.007766 1 U fyyy 126 -0.416401 0.024724 1 U fyyz + 122 -1.070354 0.344461 1 U fxyy 120 -0.016520 1.116256 1 U fxxy + 52 -0.729134 0.659239 1 U fyyz 47 0.866840 0.423704 1 U fxxz + 127 0.769295 0.233360 1 U fyzz 124 -0.416968 -0.674629 1 U fxzz + 125 -0.250925 -0.449872 1 U fyyy 119 0.495774 0.110056 1 U fxxx + 54 -0.045902 -0.360981 1 U fzzz Vector 12 Occ=0.000000D+00 E=-2.589941D+00 - MO Center= 9.2D-12, -2.6D-12, -4.3D-12, r^2= 1.3D-01 + MO Center= -6.9D-13, 1.1D-13, 1.5D-11, r^2= 1.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 53 0.018106 -1.104074 1 U fyzz 50 1.060605 -0.018106 1 U fxzz - 126 1.035042 0.015298 1 U fyyz 48 -0.853510 0.026532 1 U fxyy - 122 0.004812 0.626493 1 U fxyy 120 0.597270 -0.003816 1 U fxxy - 121 0.588467 -0.015298 1 U fxxz 128 -0.541170 0.000000 1 U fzzz - 51 0.002808 0.472138 1 U fyyy 52 -0.013852 0.424265 1 U fyyz + 46 -1.025766 0.316311 1 U fxxy 48 -0.097449 1.025766 1 U fxyy + 121 0.699089 0.752320 1 U fxxz 126 0.542192 -0.752320 1 U fyyz + 50 0.858999 0.307798 1 U fxzz 53 -0.307798 -0.796042 1 U fyzz + 45 -0.253850 -0.444521 1 U fxxx 51 0.444521 0.159910 1 U fyyy + 128 -0.413760 0.000000 1 U fzzz Vector 13 Occ=0.000000D+00 E=-2.589941D+00 - MO Center= 6.3D-12, -1.4D-12, -1.7D-12, r^2= 5.5D-02 + MO Center= 6.2D-13, -2.2D-13, 6.1D-12, r^2= 4.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 120 1.040102 0.152891 1 U fxxy 47 0.139709 -0.962577 1 U fxxz - 124 -0.124885 0.816431 1 U fxzz 126 -0.786798 -0.119037 1 U fyyz - 122 -0.094566 0.685579 1 U fxyy 121 0.637269 0.119037 1 U fxxz - 127 -0.601662 -0.108417 1 U fyzz 48 0.570467 0.106888 1 U fxyy - 123 -0.074705 0.564126 1 U fxyz 46 -0.106888 0.520624 1 U fxxy + 124 -0.086466 -1.117590 1 U fxzz 127 1.011642 -0.464833 1 U fyzz + 47 -0.286479 0.936476 1 U fxxz 52 0.699953 0.660448 1 U fyyz + 120 -0.468302 -0.654001 1 U fxxy 122 0.791826 0.064006 1 U fxyy + 54 -0.137825 -0.532308 1 U fzzz 119 -0.235120 0.351194 1 U fxxx + 125 -0.181114 0.372945 1 U fyyy Vector 14 Occ=0.000000D+00 E=-2.589941D+00 - MO Center= 1.8D-11, -3.5D-12, -4.6D-12, r^2= 1.5D-01 + MO Center= -3.2D-13, 4.3D-14, 1.9D-11, r^2= 1.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 46 -0.014811 1.048324 1 U fxxy 121 0.978033 0.016555 1 U fxxz - 50 0.835831 0.008713 1 U fxzz 52 0.005101 -0.791848 1 U fyyz - 48 0.683937 0.014811 1 U fxyy 47 0.017098 0.643842 1 U fxxz - 53 -0.008713 -0.621718 1 U fyzz 122 -0.016617 -0.575757 1 U fxyy - 49 0.567367 0.014899 1 U fxyz 120 -0.526421 0.024017 1 U fxxy + 53 0.224168 -1.053661 1 U fyzz 50 1.003668 -0.224168 1 U fxzz + 126 0.834524 0.579429 1 U fyyz 121 0.708473 -0.579429 1 U fxxz + 48 -0.346258 -0.841613 1 U fxyy 46 0.841613 0.168074 1 U fxxy + 128 -0.514332 0.000000 1 U fzzz 51 -0.355260 0.295195 1 U fyyy + 45 -0.219137 0.355260 1 U fxxx Vector 15 Occ=0.000000D+00 E=-2.318581D+00 - MO Center= 3.0D-11, -2.8D-12, -2.7D-12, r^2= 1.9D-01 + MO Center= -3.2D-12, -1.3D-12, 1.7D-11, r^2= 1.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 46 -0.004979 0.869961 1 U fxxy 48 -0.869617 0.003877 1 U fxyy - 50 -0.865781 -0.000939 1 U fxzz 121 0.865437 -0.007917 1 U fxxz - 126 0.854273 0.007917 1 U fyyz 53 0.000939 0.853930 1 U fyzz - 45 0.578466 -0.000979 1 U fxxx 51 0.001347 -0.574630 1 U fyyy - 128 -0.573237 0.000000 1 U fzzz 49 0.228856 -0.013127 1 U fxyz + 46 -0.003228 -0.870470 1 U fxxy 48 0.870215 0.002805 1 U fxyy + 50 0.864064 -0.002506 1 U fxzz 121 -0.863809 -0.003527 1 U fxxz + 126 -0.863349 0.003527 1 U fyyz 53 0.002506 -0.863094 1 U fyzz + 45 -0.578093 -0.000100 1 U fxxx 51 0.000241 0.577855 1 U fyyy + 128 0.575719 0.000000 1 U fzzz Vector 16 Occ=0.000000D+00 E=-2.318581D+00 - MO Center= 9.4D-12, -3.0D-12, -9.6D-12, r^2= 1.7D-01 + MO Center= 8.4D-14, -1.8D-13, 2.0D-12, r^2= 7.5D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 120 0.232334 0.838896 1 U fxxy 122 0.840373 -0.225179 1 U fxyy - 124 0.834597 -0.232027 1 U fxzz 47 0.836074 -0.224872 1 U fxxz - 52 0.820169 -0.236389 1 U fyyz 127 0.229234 0.821646 1 U fyzz - 119 -0.558323 0.152402 1 U fxxx 125 -0.153856 -0.553514 1 U fyyy - 54 -0.552081 0.153754 1 U fzzz 123 -0.224053 0.047309 1 U fxyz + 122 -0.175726 -0.848839 1 U fxyy 120 0.849887 -0.169804 1 U fxxy + 47 -0.175253 -0.847719 1 U fxxz 124 -0.169330 -0.848767 1 U fxzz + 127 0.847561 -0.174165 1 U fyzz 52 -0.168243 -0.848609 1 U fyyz + 119 0.115019 0.565869 1 U fxxx 125 -0.565816 0.114656 1 U fyyy + 54 0.114498 0.565443 1 U fzzz Vector 17 Occ=0.000000D+00 E=-2.318581D+00 - MO Center= 6.1D-12, -1.0D-13, -6.1D-12, r^2= 9.4D-02 + MO Center= -2.9D-12, -2.2D-12, 2.8D-11, r^2= 1.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 127 1.006124 -0.338536 1 U fyzz 52 -0.295994 -0.979576 1 U fyyz - 121 0.860240 -0.397106 1 U fxxz 50 -0.715908 0.342039 1 U fxzz - 120 -0.558400 0.502085 1 U fxxy 46 -0.030080 -0.734634 1 U fxxy - 122 0.459543 0.531852 1 U fxyy 48 0.590302 0.024986 1 U fxyy - 124 -0.168605 0.430213 1 U fxzz 47 -0.211146 0.403665 1 U fxxz + 53 1.051663 -0.463537 1 U fyzz 126 -0.463130 -1.046182 1 U fyyz + 50 0.350996 -1.051663 1 U fxzz 121 -0.351403 1.046182 1 U fxxz + 46 -0.002042 0.809445 1 U fxxy 48 -0.809037 0.003439 1 U fxyy + 45 0.152681 0.349408 1 U fxxx 51 -0.349874 -0.115303 1 U fyyy + 128 0.271511 0.000000 1 U fzzz Vector 18 Occ=0.000000D+00 E=-2.318581D+00 - MO Center= 1.1D-11, -4.6D-12, -2.1D-12, r^2= 9.3D-02 + MO Center= -3.1D-13, -1.3D-13, 2.0D-11, r^2= 7.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 53 -0.406129 -0.975342 1 U fyzz 126 -0.927873 0.419786 1 U fyyz - 47 -0.268656 -0.913155 1 U fxxz 124 -0.214332 -0.769909 1 U fxzz - 46 -0.015419 0.746425 1 U fxxy 120 -0.580930 0.460132 1 U fxxy - 48 -0.698955 -0.001762 1 U fxyy 122 0.405808 0.437684 1 U fxyy - 50 -0.212647 0.406129 1 U fxzz 121 0.165177 -0.419786 1 U fxxz + 122 1.082995 -0.116434 1 U fxyy 120 0.126801 1.080319 1 U fxxy + 127 -0.905084 -0.475591 1 U fyzz 52 -0.478267 0.894717 1 U fyyz + 124 -0.608000 -0.783591 1 U fxzz 47 -0.605324 -0.773224 1 U fxxz + 54 0.361197 -0.040498 1 U fzzz 119 -0.158332 0.300008 1 U fxxx + 125 0.259428 -0.201576 1 U fyyy Vector 19 Occ=0.000000D+00 E=-2.318581D+00 - MO Center= 1.3D-11, -5.4D-12, -4.9D-13, r^2= 1.4D-01 + MO Center= 9.8D-13, -2.6D-12, 2.0D-11, r^2= 2.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 48 1.143542 -0.010949 1 U fxyy 46 0.001189 -0.989698 1 U fxxy - 124 -0.040495 -0.887240 1 U fxzz 127 -0.870746 0.065740 1 U fyzz - 47 -0.048500 -0.804276 1 U fxxz 52 0.073745 0.787783 1 U fyyz - 50 -0.718316 0.087784 1 U fxzz 121 0.564472 -0.075647 1 U fxxz - 126 0.517577 0.075647 1 U fyyz 53 -0.087784 0.363733 1 U fyzz + 46 0.006456 -1.214648 1 U fxxy 48 1.214150 -0.006152 1 U fxyy + 121 0.642718 0.708249 1 U fxxz 50 -0.642219 -0.695641 1 U fxzz + 126 0.577655 -0.708249 1 U fyyz 53 0.695641 0.578153 1 U fyzz + 128 -0.406791 0.000000 1 U fzzz 51 -0.234032 0.212165 1 U fyyy + 45 -0.190643 0.233931 1 U fxxx Vector 20 Occ=0.000000D+00 E=-2.318581D+00 - MO Center= 7.4D-12, -8.4D-12, -8.3D-12, r^2= 1.3D-01 + MO Center= -1.7D-13, -8.9D-13, 1.6D-11, r^2= 6.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 122 0.963255 -0.604845 1 U fxyy 120 0.533178 0.824282 1 U fxxy - 50 -0.450577 -0.772175 1 U fxzz 53 0.772175 -0.420795 1 U fyzz - 121 0.398430 0.706661 1 U fxxz 126 -0.368647 -0.706661 1 U fyyz - 124 -0.651733 0.311398 1 U fxzz 47 -0.512760 0.239731 1 U fxxz - 52 -0.394389 0.340700 1 U fyyz 127 -0.269033 -0.255416 1 U fyzz + 47 0.416090 -0.994460 1 U fxxz 124 0.418131 -0.984578 1 U fxzz + 52 0.555372 0.893897 1 U fyyz 127 -0.884015 0.553331 1 U fyzz + 122 -0.972264 0.096514 1 U fxyy 120 -0.106396 -0.970224 1 U fxxy + 125 0.330137 0.138964 1 U fyyy 119 0.184711 0.296021 1 U fxxx + 54 -0.323821 0.033521 1 U fzzz Vector 21 Occ=0.000000D+00 E=-2.318581D+00 - MO Center= 2.6D-11, -1.1D-11, -1.2D-11, r^2= 2.9D-01 + MO Center= -1.4D-12, -2.1D-12, 1.2D-11, r^2= 8.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 -2.684908 0.588941 1 U fxyz 123 -0.409441 0.753301 1 U fxyz - 47 0.118939 0.744665 1 U fxxz 52 -0.126838 -0.714328 1 U fyyz - 122 0.122038 0.696440 1 U fxyy 120 0.646014 -0.172433 1 U fxxy - 127 -0.628126 0.167632 1 U fyzz 124 -0.175531 -0.597789 1 U fxzz - 46 -0.074540 0.371278 1 U fxxy 50 -0.350283 -0.053874 1 U fxzz + 49 -0.095004 -2.925643 1 U fxyz 120 0.034884 0.732943 1 U fxxy + 127 -0.034757 -0.732173 1 U fyzz 47 -0.731581 0.034519 1 U fxxz + 124 0.731241 -0.012983 1 U fxzz 52 0.730649 -0.012745 1 U fyyz + 122 -0.729879 0.012618 1 U fxyy Vector 22 Occ=0.000000D+00 E=-2.318581D+00 - MO Center= 9.6D-12, -8.1D-12, -1.5D-12, r^2= 9.8D-02 + MO Center= 1.3D-13, -3.8D-13, 1.2D-11, r^2= 8.1D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 -1.556290 2.266014 1 U fxyz 49 0.852125 -0.096168 1 U fxyz - 121 -0.646788 -0.388116 1 U fxxz 126 0.613477 0.388116 1 U fyyz - 48 0.597384 0.377614 1 U fxyy 46 -0.400531 0.535624 1 U fxxy - 53 0.390029 -0.519530 1 U fyzz 50 -0.486219 -0.390029 1 U fxzz - 120 -0.372106 -0.070676 1 U fxxy 124 -0.080980 0.344099 1 U fxzz + 123 -2.926775 0.050137 1 U fxyz 50 -0.023193 -0.733799 1 U fxzz + 53 0.733799 -0.002462 1 U fyzz 48 0.022526 0.732329 1 U fxyy + 46 -0.731058 0.002543 1 U fxxy 126 0.022607 0.729588 1 U fyyz + 121 -0.001876 -0.729588 1 U fxxz Vector 23 Occ=0.000000D+00 E=-1.953129D+00 - MO Center= 7.6D-11, 1.8D-11, -7.5D-12, r^2= 3.7D-01 + MO Center= -2.5D-12, -4.1D-12, -3.8D-11, r^2= 2.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 103 -0.417835 -0.125140 1 U dxz 102 0.417917 0.124783 1 U dxy - 31 0.297191 0.155278 1 U dyz 105 0.057372 -0.323272 1 U dyz - 97 -0.314195 -0.094100 1 U dxz 96 0.314257 0.093832 1 U dxy - 104 -0.093354 0.238369 1 U dyy 32 -0.247036 -0.060837 1 U dzz - 25 0.223476 0.116763 1 U dyz 99 0.043141 -0.243088 1 U dyz + 102 0.483112 -0.011303 1 U dxy 31 0.242153 -0.368275 1 U dyz + 29 0.356972 -0.240959 1 U dxz 96 0.363281 -0.008499 1 U dxy + 25 0.182089 -0.276928 1 U dyz 23 0.268429 -0.181192 1 U dxz + 104 0.126526 0.241755 1 U dyy 101 0.115223 -0.241357 1 U dxx + 106 -0.241749 -0.000398 1 U dzz 98 0.095142 0.181790 1 U dyy Vector 24 Occ=0.000000D+00 E=-1.953129D+00 - MO Center= 1.1D-10, -5.8D-11, -2.1D-11, r^2= 4.3D-01 + MO Center= -1.6D-11, -6.2D-12, -2.7D-11, r^2= 3.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 0.208841 -0.383625 1 U dxz 28 -0.211510 0.381479 1 U dxy - 105 0.104076 -0.317580 1 U dyz 23 0.157040 -0.288471 1 U dxz - 22 -0.159047 0.286857 1 U dxy 31 -0.267512 -0.189651 1 U dyz - 30 0.233020 0.105195 1 U dyy 106 -0.132831 0.217046 1 U dzz - 99 0.078261 -0.238808 1 U dyz 25 -0.201158 -0.142610 1 U dyz + 28 0.246862 -0.412463 1 U dxy 103 -0.410000 0.179739 1 U dxz + 105 -0.426600 0.002464 1 U dyz 22 0.185630 -0.310156 1 U dxy + 97 -0.308303 0.135156 1 U dxz 99 -0.320786 0.001853 1 U dyz + 27 0.274154 0.022374 1 U dxx 30 -0.138309 -0.224487 1 U dyy + 32 -0.135845 0.202113 1 U dzz 21 0.206153 0.016825 1 U dxx Vector 25 Occ=0.000000D+00 E=-1.953129D+00 - MO Center= 7.7D-11, -2.5D-12, 1.2D-11, r^2= 3.6D-01 + MO Center= -4.9D-13, -1.1D-12, -4.1D-11, r^2= 3.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 102 -0.424240 -0.159894 1 U dxy 103 -0.385639 -0.062690 1 U dxz - 105 0.152157 -0.335717 1 U dyz 96 -0.319012 -0.120234 1 U dxy - 97 -0.289985 -0.047141 1 U dxz 99 0.114416 -0.252446 1 U dyz - 31 -0.252803 0.017802 1 U dyz 32 -0.240452 -0.071616 1 U dzz - 29 -0.177696 0.171437 1 U dxz 104 0.047364 -0.225681 1 U dyy + 29 -0.429761 -0.211075 1 U dxz 31 0.211635 0.419652 1 U dyz + 102 0.422711 -0.010109 1 U dxy 23 -0.323163 -0.158720 1 U dxz + 25 0.159141 0.315562 1 U dyz 96 0.317862 -0.007601 1 U dxy + 106 0.283138 -0.000187 1 U dzz 101 -0.146623 -0.211262 1 U dxx + 104 -0.136515 0.211449 1 U dyy 100 0.212908 -0.000140 1 U dzz Vector 26 Occ=0.000000D+00 E=-1.953129D+00 - MO Center= 1.2D-10, 1.8D-11, -5.2D-12, r^2= 4.2D-01 + MO Center= 4.7D-15, 1.5D-12, -1.8D-11, r^2= 2.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 28 0.286942 0.350995 1 U dxy 29 0.184954 0.344042 1 U dxz - 31 0.268525 -0.252055 1 U dyz 22 0.215769 0.263934 1 U dxy - 23 0.139078 0.258706 1 U dxz 25 0.201920 -0.189535 1 U dyz - 105 -0.062661 -0.246084 1 U dyz 106 -0.145670 -0.204189 1 U dzz - 103 0.104910 -0.224281 1 U dxz 30 0.199026 -0.116534 1 U dyy + 105 0.315093 0.366664 1 U dyz 103 -0.032507 -0.461671 1 U dxz + 28 0.146579 -0.399171 1 U dxy 99 0.236937 0.275716 1 U dyz + 97 -0.024444 -0.347158 1 U dxz 22 0.110221 -0.300160 1 U dxy + 32 0.111386 -0.258921 1 U dzz 30 -0.255278 0.056171 1 U dyy + 27 0.143893 0.202750 1 U dxx 26 0.083757 -0.194699 1 U dzz Vector 27 Occ=0.000000D+00 E=-1.845292D+00 - MO Center= 1.0D-10, 2.9D-12, -9.6D-11, r^2= 4.2D-01 + MO Center= 1.3D-11, 7.1D-12, -6.9D-11, r^2= 4.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 0.062676 -0.403538 1 U dyz 29 -0.121056 0.343504 1 U dxz - 101 0.073093 -0.338702 1 U dxx 102 -0.333900 -0.025129 1 U dxy - 30 -0.287906 -0.075314 1 U dyy 32 0.268948 0.005210 1 U dzz - 99 0.035481 -0.228440 1 U dyz 106 -0.115156 0.179998 1 U dzz - 23 -0.068529 0.194455 1 U dxz 95 0.041377 -0.191736 1 U dxx + 103 0.103434 0.419092 1 U dxz 28 -0.183758 0.367361 1 U dxy + 27 0.235397 0.301425 1 U dxx 105 -0.235663 -0.262090 1 U dyz + 32 0.079328 -0.327377 1 U dzz 30 -0.314725 0.025952 1 U dyy + 97 0.058553 0.237244 1 U dxz 22 -0.104024 0.207960 1 U dxy + 21 0.133257 0.170634 1 U dxx 99 -0.133407 -0.148367 1 U dyz Vector 28 Occ=0.000000D+00 E=-1.845292D+00 - MO Center= 4.9D-10, -1.2D-10, -1.0D-10, r^2= 5.7D-01 + MO Center= 4.7D-12, 5.1D-12, -1.2D-10, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 0.344953 0.224432 1 U dyz 103 0.334478 0.135140 1 U dxz - 27 0.298328 0.169979 1 U dxx 28 -0.204818 0.262179 1 U dxy - 104 0.138845 -0.266151 1 U dyy 106 -0.175738 0.206670 1 U dzz - 25 0.195275 0.127049 1 U dyz 32 -0.210748 -0.030856 1 U dzz - 97 0.189345 0.076501 1 U dxz 102 0.187349 0.053259 1 U dxy + 31 0.125078 0.461833 1 U dyz 106 -0.432877 -0.000495 1 U dzz + 29 -0.403921 -0.126069 1 U dxz 104 0.259907 -0.189386 1 U dyy + 25 0.070806 0.261440 1 U dyz 102 0.253695 0.057981 1 U dxy + 101 0.172970 0.189882 1 U dxx 100 -0.245048 -0.000280 1 U dzz + 23 -0.228657 -0.071367 1 U dxz 98 0.147131 -0.107210 1 U dyy Vector 29 Occ=0.000000D+00 E=-1.845292D+00 - MO Center= 1.2D-10, -9.9D-11, -8.2D-11, r^2= 3.9D-01 + MO Center= 8.8D-12, 4.8D-12, -2.2D-10, r^2= 5.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 0.098577 0.321508 1 U dxz 105 0.006046 0.321900 1 U dyz - 102 -0.274244 -0.142120 1 U dxy 101 0.021772 -0.297876 1 U dxx - 30 0.274472 -0.079682 1 U dyy 28 -0.153319 -0.227044 1 U dxy - 32 -0.249922 -0.072817 1 U dzz 103 0.177944 0.151680 1 U dxz - 106 0.147226 0.179722 1 U dzz 104 -0.168998 0.118154 1 U dyy + 105 0.376161 0.227906 1 U dyz 28 -0.360991 0.134954 1 U dxy + 30 0.046476 -0.368576 1 U dyy 103 0.364261 -0.013192 1 U dxz + 32 -0.296083 0.194676 1 U dzz 27 0.249608 0.173900 1 U dxx + 99 0.212942 0.129016 1 U dyz 22 -0.204354 0.076397 1 U dxy + 24 0.026310 -0.208648 1 U dyy 97 0.206205 -0.007468 1 U dxz Vector 30 Occ=0.000000D+00 E=-1.845292D+00 - MO Center= 4.0D-10, 1.3D-10, -1.1D-10, r^2= 5.3D-01 + MO Center= 1.2D-12, -5.8D-12, -9.3D-11, r^2= 1.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 103 -0.327655 0.087656 1 U dxz 31 0.273155 -0.161093 1 U dyz - 28 -0.266274 -0.163495 1 U dxy 27 -0.245575 0.176965 1 U dxx - 104 -0.073390 -0.273198 1 U dyy 102 0.273242 0.014313 1 U dxy - 106 0.192301 0.171468 1 U dzz 29 0.223510 0.069782 1 U dxz - 32 0.230917 0.028282 1 U dzz 30 0.014658 -0.205247 1 U dyy + 102 0.486361 0.114330 1 U dxy 101 -0.199323 0.365108 1 U dxx + 29 0.284317 -0.243854 1 U dxz 104 -0.027731 -0.365308 1 U dyy + 31 0.244254 -0.169791 1 U dyz 96 0.275325 0.064721 1 U dxy + 95 -0.112835 0.206685 1 U dxx 106 0.227054 0.000200 1 U dzz + 23 0.160949 -0.138044 1 U dxz 98 -0.015698 -0.206798 1 U dyy Vector 31 Occ=0.000000D+00 E=-1.845292D+00 - MO Center= 1.1D-10, -9.2D-11, -5.4D-11, r^2= 5.0D-01 + MO Center= 7.4D-12, -4.7D-12, -2.6D-10, r^2= 5.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 29 0.081162 0.625931 1 U dxz 31 -0.623644 0.084392 1 U dyz - 102 0.621883 -0.081630 1 U dxy 23 0.045945 0.354334 1 U dxz - 25 -0.353040 0.047774 1 U dyz 96 0.352043 -0.046210 1 U dxy + 102 0.606696 0.176835 1 U dxy 31 -0.606320 -0.177571 1 U dyz + 29 -0.176036 0.606693 1 U dxz 96 0.343446 0.100105 1 U dxy + 25 -0.343233 -0.100521 1 U dyz 23 -0.099653 0.343444 1 U dxz Vector 32 Occ=0.000000D+00 E=-1.845292D+00 - MO Center= 9.7D-12, -1.2D-12, 3.1D-12, r^2= 1.3D-02 + MO Center= -4.4D-12, 1.4D-11, -3.5D-11, r^2= 2.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 103 -0.624877 0.093011 1 U dxz 105 0.089251 0.622764 1 U dyz - 28 0.091142 0.620176 1 U dxy 97 -0.353738 0.052653 1 U dxz - 99 0.050524 0.352542 1 U dyz 22 0.051595 0.351077 1 U dxy + 28 0.454620 -0.438905 1 U dxy 105 0.453978 -0.439402 1 U dyz + 103 0.438223 0.455022 1 U dxz 22 0.257357 -0.248460 1 U dxy + 99 0.256993 -0.248742 1 U dyz 97 0.248075 0.257585 1 U dxz Vector 33 Occ=0.000000D+00 E=-1.690996D+00 - MO Center= 4.6D-09, 1.8D-10, -4.9D-10, r^2= 4.1D-01 + MO Center= -8.4D-10, -2.5D-10, -2.0D-09, r^2= 6.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 2 -0.371803 -0.819770 1 U s 1 -0.325419 -0.717500 1 U s - 3 -0.245188 -0.540604 1 U s 27 0.207000 0.456403 1 U dxx - 32 0.207000 0.456403 1 U dzz 30 0.207000 0.456403 1 U dyy - 4 -0.189350 -0.417490 1 U s 36 0.112238 0.247468 1 U dyy - 38 0.112238 0.247468 1 U dzz 33 0.112238 0.247468 1 U dxx + 2 -0.484240 0.758872 1 U s 1 -0.423830 0.664200 1 U s + 3 -0.319336 0.500444 1 U s 32 0.269599 -0.422499 1 U dzz + 27 0.269599 -0.422499 1 U dxx 30 0.269599 -0.422499 1 U dyy + 4 -0.246612 0.386475 1 U s 36 0.146180 -0.229085 1 U dyy + 33 0.146180 -0.229085 1 U dxx 38 0.146180 -0.229085 1 U dzz Vector 34 Occ=0.000000D+00 E=-1.690996D+00 - MO Center= -2.8D-12, -1.5D-14, -5.8D-12, r^2= 2.4D-05 + MO Center= 6.3D-13, -8.6D-16, 3.1D-13, r^2= 1.8D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 76 -0.900023 -0.014806 1 U s 75 -0.787741 -0.012959 1 U s - 77 -0.593527 -0.009764 1 U s 101 0.501084 0.008243 1 U dxx - 106 0.501084 0.008243 1 U dzz 104 0.501084 0.008243 1 U dyy - 78 -0.458360 -0.007540 1 U s 110 0.271695 0.004469 1 U dyy - 112 0.271695 0.004469 1 U dzz 107 0.271695 0.004469 1 U dxx + 76 0.900208 0.000648 1 U s 75 0.787904 0.000567 1 U s + 77 0.593650 0.000427 1 U s 106 -0.501187 -0.000361 1 U dzz + 104 -0.501187 -0.000361 1 U dyy 101 -0.501187 -0.000361 1 U dxx + 78 0.458455 0.000330 1 U s 107 -0.271751 -0.000196 1 U dxx + 110 -0.271751 -0.000196 1 U dyy 112 -0.271751 -0.000196 1 U dzz Vector 35 Occ=0.000000D+00 E=-1.479772D+00 - MO Center= 6.3D-09, -4.4D-10, 5.1D-10, r^2= 7.8D-01 + MO Center= 1.7D-09, 1.2D-10, -4.3D-09, r^2= 9.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 1.318674 0.590801 1 U pz 90 -0.590801 1.318674 1 U py - 89 1.318674 0.590801 1 U px 84 0.248772 -0.555261 1 U py - 11 -0.555261 -0.248772 1 U pz 83 -0.555261 -0.248772 1 U px - 72 -0.455700 -0.204166 1 U fyyz 67 -0.455700 -0.204166 1 U fxxz - 140 0.204166 -0.455700 1 U fxxy 147 0.204166 -0.455700 1 U fyzz + 16 0.000000 -1.444958 1 U py 15 1.444958 0.000000 1 U px + 91 -1.444958 0.000000 1 U pz 10 0.000000 0.608436 1 U py + 9 -0.608436 0.000000 1 U px 85 0.608436 0.000000 1 U pz + 66 0.000000 0.499341 1 U fxxy 73 0.000000 0.499341 1 U fyzz + 68 -0.499341 0.000000 1 U fxyy 70 -0.499341 0.000000 1 U fxzz Vector 36 Occ=0.000000D+00 E=-1.479772D+00 - MO Center= 9.7D-09, -5.3D-10, -5.3D-10, r^2= 9.4D-01 + MO Center= 2.0D-10, 1.5D-10, -1.1D-08, r^2= 9.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 -1.444973 0.000000 1 U pz 16 0.000000 -1.444973 1 U py - 15 1.444973 0.000000 1 U px 10 0.000000 0.608442 1 U py - 85 0.608442 0.000000 1 U pz 9 -0.608442 0.000000 1 U px - 146 0.499346 0.000000 1 U fyyz 141 0.499346 0.000000 1 U fxxz - 66 0.000000 0.499346 1 U fxxy 73 0.000000 0.499346 1 U fyzz + 90 -0.211906 -1.429335 1 U py 89 -1.429335 0.211906 1 U px + 17 -1.429335 0.211906 1 U pz 84 0.089229 0.601858 1 U py + 83 0.601858 -0.089229 1 U px 11 0.601858 -0.089229 1 U pz + 140 0.073229 0.493942 1 U fxxy 142 0.493942 -0.073229 1 U fxyy + 147 0.073229 0.493942 1 U fyzz 144 0.493942 -0.073229 1 U fxzz Vector 37 Occ=0.000000D+00 E=-1.312098D+00 - MO Center= 7.8D-08, -3.1D-09, -3.6D-09, r^2= 1.0D+00 + MO Center= 8.3D-10, 3.6D-11, -1.7D-08, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 0.024282 0.760469 1 U pz 15 -0.720731 -0.017355 1 U px - 16 0.017355 -0.614697 1 U py 90 0.463365 0.017360 1 U py - 11 -0.012774 -0.400054 1 U pz 9 0.379150 0.009130 1 U px - 10 -0.009130 0.323369 1 U py 89 -0.041642 -0.297104 1 U px - 84 -0.243759 -0.009132 1 U py 67 -0.005345 -0.167409 1 U fxxz + 91 -0.891330 0.000000 1 U pz 15 -0.462708 -0.547652 1 U px + 16 0.547652 0.428623 1 U py 85 0.468896 0.000000 1 U pz + 9 0.243413 0.288099 1 U px 10 -0.288099 -0.225482 1 U py + 146 0.196217 0.000000 1 U fyyz 141 0.196217 0.000000 1 U fxxz + 148 0.196217 0.000000 1 U fzzz 68 0.101860 0.120560 1 U fxyy Vector 38 Occ=0.000000D+00 E=-1.312098D+00 - MO Center= 1.3D-08, -1.2D-09, -2.2D-10, r^2= 1.8D-01 + MO Center= 6.3D-11, -1.1D-10, -2.4D-08, r^2= 5.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 -0.757754 0.000000 1 U pz 89 0.040544 0.722645 1 U px - 90 0.616247 -0.037144 1 U py 16 0.032288 0.460619 1 U py - 85 0.398626 0.000000 1 U pz 83 -0.021328 -0.380157 1 U px - 84 -0.324184 0.019540 1 U py 15 -0.297135 -0.032288 1 U px - 10 -0.016985 -0.242314 1 U py 141 0.166811 0.000000 1 U fxxz + 17 -0.525978 0.742111 1 U pz 90 0.074088 0.695671 1 U py + 89 -0.169693 -0.668024 1 U px 11 0.276698 -0.390397 1 U pz + 84 -0.038975 -0.365966 1 U py 83 0.089269 0.351422 1 U px + 67 0.115788 -0.163368 1 U fxxz 72 0.115788 -0.163368 1 U fyyz + 74 0.115788 -0.163368 1 U fzzz 14 0.091580 -0.129212 1 U pz Vector 39 Occ=0.000000D+00 E=-1.312098D+00 - MO Center= 7.5D-08, -4.0D-10, 1.9D-09, r^2= 1.0D+00 + MO Center= 1.4D-09, 2.7D-09, -2.3D-08, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 -0.060007 -0.768823 1 U pz 15 -0.708214 0.022256 1 U px - 16 -0.022256 -0.605555 1 U py 90 -0.479907 0.068734 1 U py - 11 0.031568 0.404449 1 U pz 9 0.372565 -0.011708 1 U px - 10 0.011708 0.318560 1 U py 89 -0.008727 0.288916 1 U px - 84 0.252461 -0.036158 1 U py 72 0.013210 0.169248 1 U fyyz + 16 0.771727 -0.339951 1 U py 15 0.292355 -0.771727 1 U px + 91 0.632306 0.000000 1 U pz 10 -0.405977 0.178836 1 U py + 9 -0.153797 0.405977 1 U px 85 -0.332633 0.000000 1 U pz + 73 -0.169887 0.074837 1 U fyzz 66 -0.169887 0.074837 1 U fxxy + 71 -0.169887 0.074837 1 U fyyy 70 -0.064359 0.169887 1 U fxzz Vector 40 Occ=0.000000D+00 E=-1.312098D+00 - MO Center= 1.2D-08, 4.5D-10, -5.1D-10, r^2= 1.7D-01 + MO Center= -7.3D-11, 2.9D-10, -1.8D-08, r^2= 4.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 0.774212 0.000000 1 U pz 89 0.032821 0.704902 1 U px - 90 0.602973 -0.024863 1 U py 16 0.031027 -0.485652 1 U py - 85 -0.407284 0.000000 1 U pz 83 -0.017266 -0.370823 1 U px - 84 -0.317201 0.013080 1 U py 15 0.288560 -0.031027 1 U px - 10 -0.016322 0.255483 1 U py 146 -0.170434 0.000000 1 U fyyz + 89 0.761091 0.375175 1 U px 90 0.780237 -0.310778 1 U py + 17 -0.450313 0.405061 1 U pz 83 -0.400382 -0.197366 1 U px + 84 -0.410453 0.163489 1 U py 11 0.236893 -0.213088 1 U pz + 144 -0.167546 -0.082591 1 U fxzz 142 -0.167546 -0.082591 1 U fxyy + 139 -0.167546 -0.082591 1 U fxxx 147 -0.171761 0.068414 1 U fyzz Vector 41 Occ=0.000000D+00 E=-1.024499D+00 - MO Center= 1.3D-06, 2.3D-08, -9.6D-08, r^2= 1.0D+00 + MO Center= -2.6D-08, 2.2D-09, -2.5D-07, r^2= 3.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 130 0.157996 -0.877758 1 U fxxy 57 -0.864119 -0.089409 1 U fxxz - 132 0.658102 0.196842 1 U fxyy 134 0.648305 -0.011288 1 U fxzz - 140 0.096911 -0.538396 1 U fxxy 67 -0.530030 -0.054841 1 U fxxz - 129 -0.435469 -0.061851 1 U fxxx 142 0.403664 0.120738 1 U fxyy - 120 -0.071750 0.398614 1 U fxxy 144 0.397656 -0.006924 1 U fxzz + 137 -0.805052 0.259852 1 U fyzz 134 0.271077 0.784570 1 U fxzz + 62 -0.196362 -0.617810 1 U fyyz 57 -0.201834 -0.574407 1 U fxxz + 147 -0.493801 0.159387 1 U fyzz 144 0.166272 0.481237 1 U fxzz + 64 0.132732 0.397406 1 U fzzz 60 0.416519 0.013269 1 U fxzz + 72 -0.120444 -0.378950 1 U fyyz 127 0.365597 -0.118006 1 U fyzz Vector 42 Occ=0.000000D+00 E=-1.024499D+00 - MO Center= 2.0D-06, -2.2D-07, -1.7D-07, r^2= 1.6D+00 + MO Center= 1.2D-08, 4.0D-09, -6.6D-07, r^2= 9.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 56 -0.308957 -0.836786 1 U fxxy 131 -0.834907 0.238890 1 U fxxz - 58 -0.614088 0.308957 1 U fxyy 60 -0.639683 0.101928 1 U fxzz - 66 -0.189507 -0.513266 1 U fxxy 141 -0.512113 0.146529 1 U fxxz - 55 0.417923 -0.136962 1 U fxxx 68 -0.376667 0.189507 1 U fxyy - 46 0.140306 0.380008 1 U fxxy 70 -0.392367 0.062520 1 U fxzz + 63 -0.008065 -0.845549 1 U fyzz 60 0.830790 0.008065 1 U fxzz + 136 0.646920 -0.008214 1 U fyyz 131 0.610334 0.008214 1 U fxxz + 73 -0.004947 -0.518641 1 U fyzz 70 0.509588 0.004947 1 U fxzz + 138 -0.419085 0.000000 1 U fzzz 134 -0.144771 -0.389910 1 U fxzz + 146 0.396806 -0.005038 1 U fyyz 137 0.369125 -0.109206 1 U fyzz Vector 43 Occ=0.000000D+00 E=-1.024499D+00 - MO Center= 5.3D-07, 4.8D-08, 1.2D-07, r^2= 9.4D-01 + MO Center= -5.5D-09, 6.5D-09, -5.5D-08, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 63 0.035167 0.906028 1 U fyzz 136 -0.891867 0.104395 1 U fyyz - 60 -0.678671 -0.035167 1 U fxzz 58 0.636188 -0.172515 1 U fxyy - 73 0.021571 0.555737 1 U fyzz 146 -0.547051 0.064033 1 U fyyz - 70 -0.416281 -0.021571 1 U fxzz 53 -0.015970 -0.411453 1 U fyzz - 126 0.405022 -0.047409 1 U fyyz 68 0.390223 -0.105817 1 U fxyy + 56 0.924285 0.076044 1 U fxxy 58 0.073613 -0.924285 1 U fxyy + 131 0.057292 -0.662724 1 U fxxz 136 -0.049997 0.662724 1 U fyyz + 66 0.566935 0.046644 1 U fxxy 68 0.045152 -0.566935 1 U fxyy + 46 -0.419743 -0.034534 1 U fxxy 48 -0.033430 0.419743 1 U fxyy + 141 0.035142 -0.406500 1 U fxxz 146 -0.030667 0.406500 1 U fyyz Vector 44 Occ=0.000000D+00 E=-1.024499D+00 - MO Center= 1.0D-07, -2.1D-07, -6.9D-08, r^2= 1.1D+00 + MO Center= 5.6D-08, 3.0D-08, -1.4D-07, r^2= 4.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 137 0.412145 0.807282 1 U fyzz 62 -0.829178 0.345058 1 U fyyz - 134 0.574251 -0.362097 1 U fxzz 132 -0.639938 0.160835 1 U fxyy - 147 0.252800 0.495168 1 U fyzz 72 -0.508599 0.211650 1 U fyyz - 144 0.352232 -0.222102 1 U fxzz 127 -0.187166 -0.366609 1 U fyzz - 52 0.376553 -0.156700 1 U fyyz 142 -0.392523 0.098652 1 U fxyy + 130 -0.660827 0.651925 1 U fxxy 132 -0.648384 -0.661920 1 U fxyy + 57 0.471497 0.472532 1 U fxxz 62 -0.460874 -0.475812 1 U fyyz + 140 -0.405336 0.399876 1 U fxxy 142 -0.397704 -0.406006 1 U fxyy + 120 0.300100 -0.296057 1 U fxxy 122 0.294449 0.300596 1 U fxyy + 67 0.289205 0.289840 1 U fxxz 72 -0.282689 -0.291852 1 U fyyz Vector 45 Occ=0.000000D+00 E=-1.024499D+00 - MO Center= 1.0D-06, 2.2D-10, -9.5D-09, r^2= 1.3D+00 + MO Center= 1.7D-08, 2.0D-08, -5.9D-07, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 1.491567 -0.116152 1 U fxyz 133 0.782523 0.568579 1 U fxyz - 69 0.914893 -0.071245 1 U fxyz 49 -0.677362 0.052748 1 U fxyz - 143 0.479982 0.348753 1 U fxyz 130 0.545227 -0.099238 1 U fxxy - 132 0.085378 0.533539 1 U fxyy 137 -0.508510 0.051126 1 U fyzz - 62 -0.021229 -0.484583 1 U fyyz 134 0.004315 -0.461757 1 U fxzz + 59 -1.470212 -1.043391 1 U fxyz 69 -0.901794 -0.639992 1 U fxyz + 49 0.667664 0.473833 1 U fxyz 130 -0.490139 -0.352042 1 U fxxy + 132 0.346429 -0.494091 1 U fxyy 137 0.481583 0.358612 1 U fyzz + 134 -0.336160 0.497391 1 U fxzz 62 -0.355189 0.482683 1 U fyyz + 57 0.338350 -0.494539 1 U fxxz 140 -0.300640 -0.215934 1 U fxxy Vector 46 Occ=0.000000D+00 E=-1.024499D+00 - MO Center= 7.4D-07, 2.6D-07, -1.1D-07, r^2= 9.8D-01 + MO Center= 6.9D-09, -3.7D-10, -2.5D-07, r^2= 7.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 1.065403 1.050312 1 U fxyz 59 -0.964750 -0.069783 1 U fxyz - 143 0.653494 0.644237 1 U fxyz 123 -0.483829 -0.476976 1 U fxyz - 69 -0.591755 -0.042803 1 U fxyz 56 -0.352871 -0.427363 1 U fxxy - 58 -0.409232 0.352871 1 U fxyy 63 0.355781 0.366883 1 U fyzz - 136 -0.328592 0.356751 1 U fyyz 60 0.294357 -0.355781 1 U fxzz + 133 -1.802828 0.000333 1 U fxyz 143 -1.105813 0.000204 1 U fxyz + 123 0.818714 -0.000151 1 U fxyz 56 0.603432 -0.003534 1 U fxxy + 58 0.003330 -0.603432 1 U fxyy 63 -0.600231 0.013841 1 U fyzz + 60 -0.013615 0.600231 1 U fxzz 136 -0.010413 -0.599165 1 U fyyz + 131 -0.010179 0.599165 1 U fxxz 66 0.370131 -0.002168 1 U fxxy Vector 47 Occ=0.000000D+00 E=-1.013223D+00 - MO Center= -1.2D-06, 6.5D-08, 8.8D-08, r^2= 1.9D+00 + MO Center= -4.2D-09, 7.0D-10, 4.7D-07, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 -0.860032 -0.002351 1 U dxz 37 0.733797 0.013478 1 U dyz - 108 0.708578 0.069466 1 U dxy 34 -0.085907 -0.478439 1 U dxy - 110 -0.027648 0.480792 1 U dyy 33 0.446157 -0.027852 1 U dxx - 38 -0.413875 -0.030203 1 U dzz 103 0.394960 0.001080 1 U dxz - 111 0.088258 -0.381593 1 U dyz 31 -0.336988 -0.006189 1 U dyz + 37 -0.352447 -0.840474 1 U dyz 35 0.839185 0.350848 1 U dxz + 108 -0.703295 -0.001288 1 U dxy 112 -0.559886 0.000533 1 U dzz + 110 0.280587 -0.351914 1 U dyy 107 0.279299 0.351381 1 U dxx + 31 0.161857 0.385978 1 U dyz 29 -0.385386 -0.161123 1 U dxz + 102 0.322980 0.000592 1 U dxy 106 0.257121 -0.000245 1 U dzz Vector 48 Occ=0.000000D+00 E=-1.013223D+00 - MO Center= -8.6D-07, -3.5D-08, 1.8D-08, r^2= 1.4D+00 + MO Center= -1.4D-08, -1.6D-08, 2.4D-07, r^2= 8.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 -0.500651 -0.699171 1 U dxz 111 -0.436686 -0.589979 1 U dyz - 34 0.467657 0.536959 1 U dxy 108 0.439544 -0.207467 1 U dxy - 36 0.375646 -0.301448 1 U dyy 107 -0.236039 -0.379572 1 U dxx - 112 0.264612 0.319599 1 U dzz 29 0.229918 0.321086 1 U dxz - 37 -0.259627 0.293184 1 U dyz 105 0.200543 0.270941 1 U dyz + 111 -0.748933 -0.518310 1 U dyz 109 0.170891 0.893298 1 U dxz + 34 -0.144365 0.689200 1 U dxy 38 -0.115806 0.547410 1 U dzz + 36 0.402503 -0.201523 1 U dyy 33 -0.286697 -0.345887 1 U dxx + 105 0.343939 0.238028 1 U dyz 103 -0.078479 -0.410237 1 U dxz + 28 0.066298 -0.316507 1 U dxy 32 0.053183 -0.251392 1 U dzz Vector 49 Occ=0.000000D+00 E=-1.013223D+00 - MO Center= -6.2D-07, 4.7D-08, 3.7D-08, r^2= 1.1D+00 + MO Center= -2.2D-08, -2.5D-08, 6.8D-07, r^2= 2.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.002284 0.870215 1 U dyz 35 0.047276 -0.743475 1 U dxz - 108 0.692016 0.028686 1 U dxy 107 0.025320 -0.478497 1 U dxx - 34 -0.024269 -0.478481 1 U dxy 36 -0.449565 0.007328 1 U dyy - 38 0.420650 0.009612 1 U dzz 105 0.001049 -0.399636 1 U dyz - 109 0.391734 0.026553 1 U dxz 29 -0.021711 0.341432 1 U dxz + 34 0.904467 0.359242 1 U dxy 111 -0.225970 -0.750583 1 U dyz + 109 -0.391341 -0.678497 1 U dxz 36 0.369942 -0.376812 1 U dyy + 33 0.010700 0.527655 1 U dxx 28 -0.415366 -0.164978 1 U dxy + 38 -0.380641 -0.150842 1 U dzz 105 0.103774 0.344697 1 U dyz + 103 0.179719 0.311592 1 U dxz 22 -0.254385 -0.101038 1 U dxy Vector 50 Occ=0.000000D+00 E=-1.013223D+00 - MO Center= -1.3D-06, 1.0D-07, 1.1D-07, r^2= 2.1D+00 + MO Center= -9.4D-09, -8.5D-09, 3.6D-07, r^2= 9.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -0.864315 -0.102010 1 U dyz 109 -0.743686 -0.042225 1 U dxz - 34 0.054488 -0.690383 1 U dxy 108 -0.472184 -0.081404 1 U dxy - 33 0.478023 0.032238 1 U dxx 110 0.061138 -0.445500 1 U dyy - 112 -0.040872 0.418816 1 U dzz 31 0.396927 0.046847 1 U dyz - 35 0.020606 -0.392132 1 U dxz 103 0.341529 0.019391 1 U dxz + 108 0.973830 -0.000190 1 U dxy 35 0.613315 -0.487038 1 U dxz + 37 0.486792 -0.613504 1 U dyz 107 0.204375 -0.486956 1 U dxx + 110 0.204565 0.486874 1 U dyy 102 -0.447220 0.000087 1 U dxy + 112 -0.408940 0.000082 1 U dzz 29 -0.281658 0.223667 1 U dxz + 31 -0.223553 0.281745 1 U dyz 96 -0.273894 0.000053 1 U dxy Vector 51 Occ=0.000000D+00 E=-1.012689D+00 - MO Center= 8.0D-07, -1.1D-08, -1.1D-08, r^2= 1.3D+00 + MO Center= 1.4D-08, 4.0D-09, -1.5D-07, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 131 0.599669 -0.005807 1 U fxxz 58 -0.585533 0.000275 1 U fxyy - 60 -0.585362 0.003684 1 U fxzz 56 -0.001849 0.571226 1 U fxxy - 63 -0.003684 0.557948 1 U fyzz 136 0.543642 0.005807 1 U fyyz - 141 0.415170 -0.004021 1 U fxxz 68 -0.405383 0.000190 1 U fxyy - 70 -0.405265 0.002551 1 U fxzz 66 -0.001280 0.395478 1 U fxxy + 60 -0.589930 -0.007372 1 U fxzz 63 0.007372 0.589888 1 U fyzz + 131 0.589917 0.000228 1 U fxxz 136 0.589900 -0.000228 1 U fyyz + 56 -0.003557 0.580030 1 U fxxy 58 -0.580017 0.003586 1 U fxyy + 70 -0.408427 -0.005104 1 U fxzz 73 0.005104 0.408398 1 U fyzz + 141 0.408419 0.000158 1 U fxxz 146 0.408407 -0.000158 1 U fyyz Vector 52 Occ=0.000000D+00 E=-1.012689D+00 - MO Center= 3.1D-08, -1.5D-09, -1.9D-09, r^2= 5.4D-02 + MO Center= 7.6D-10, 3.4D-09, -4.3D-07, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 57 0.032625 0.598833 1 U fxxz 132 0.037256 0.584366 1 U fxyy - 134 0.033824 0.584410 1 U fxzz 130 -0.569943 0.038455 1 U fxxy - 137 -0.556535 0.039419 1 U fyzz 62 0.040618 0.542112 1 U fyyz - 67 0.022587 0.414591 1 U fxxz 142 0.025793 0.404575 1 U fxyy - 144 0.023418 0.404606 1 U fxzz 140 -0.394590 0.026624 1 U fxxy + 137 -0.112960 -0.579134 1 U fyzz 62 -0.577695 0.119960 1 U fyyz + 134 -0.576057 0.127386 1 U fxzz 57 -0.577496 0.120387 1 U fxxz + 130 -0.121609 -0.567035 1 U fxxy 132 -0.568474 0.114609 1 U fxyy + 147 -0.078206 -0.400953 1 U fyzz 72 -0.399957 0.083052 1 U fyyz + 144 -0.398823 0.088194 1 U fxzz 67 -0.399819 0.083348 1 U fxxz Vector 53 Occ=0.000000D+00 E=-1.012689D+00 - MO Center= 1.0D-07, -6.7D-08, 5.9D-08, r^2= 8.9D-01 + MO Center= -1.1D-08, -8.1D-10, -2.4D-07, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 130 -0.409569 -0.567430 1 U fxxy 132 -0.506770 0.384965 1 U fxyy - 131 0.331571 0.542695 1 U fxxz 136 -0.305275 -0.542695 1 U fyyz - 60 -0.308070 -0.500701 1 U fxzz 63 0.500701 -0.281774 1 U fyzz - 140 -0.283557 -0.392850 1 U fxxy 137 0.239643 0.413565 1 U fyzz - 142 -0.350853 0.266523 1 U fxyy 141 0.229557 0.375725 1 U fxxz + 60 -0.304405 -0.675624 1 U fxzz 63 0.675624 0.304100 1 U fyzz + 131 0.304409 0.666374 1 U fxxz 136 0.304096 -0.666374 1 U fyyz + 56 -0.004601 -0.621973 1 U fxxy 58 0.621969 0.004649 1 U fxyy + 70 -0.210750 -0.467756 1 U fxzz 73 0.467756 0.210538 1 U fyzz + 141 0.210752 0.461352 1 U fxxz 146 0.210535 -0.461352 1 U fyyz Vector 54 Occ=0.000000D+00 E=-1.012689D+00 - MO Center= 2.6D-07, -3.6D-08, -4.4D-08, r^2= 6.0D-01 + MO Center= -6.6D-09, 5.0D-09, -1.4D-07, r^2= 5.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 56 -0.001718 -0.700217 1 U fxxy 58 0.636713 0.013998 1 U fxyy - 57 0.050376 0.633603 1 U fxxz 62 -0.071675 -0.618202 1 U fyyz - 134 0.044738 0.585792 1 U fxzz 137 0.570392 -0.066037 1 U fyzz - 66 -0.001189 -0.484783 1 U fxxy 63 0.048888 0.475631 1 U fyzz - 68 0.440817 0.009691 1 U fxyy 67 0.034877 0.438663 1 U fxxz + 134 0.123431 0.733266 1 U fxzz 137 0.389513 -0.626403 1 U fyzz + 57 0.118223 0.725575 1 U fxxz 62 -0.621196 -0.381822 1 U fyyz + 132 0.511674 -0.355156 1 U fxyy 130 0.347464 0.516882 1 U fxxy + 144 0.085455 0.507663 1 U fxzz 147 0.269672 -0.433679 1 U fyzz + 67 0.081850 0.502339 1 U fxxz 72 -0.430074 -0.264348 1 U fyyz Vector 55 Occ=0.000000D+00 E=-1.012689D+00 - MO Center= 2.5D-07, 9.5D-08, 1.1D-08, r^2= 7.7D-01 + MO Center= -9.4D-09, 1.1D-08, -1.3D-07, r^2= 6.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 132 0.406509 0.627062 1 U fxyy 130 -0.559679 0.366418 1 U fxxy - 60 0.586151 -0.295016 1 U fxzz 131 -0.542572 0.266879 1 U fxxz - 63 0.295016 0.505295 1 U fyzz 136 0.461716 -0.266879 1 U fyyz - 142 0.281439 0.434135 1 U fxyy 140 -0.387484 0.253683 1 U fxxy - 70 0.405811 -0.204249 1 U fxzz 141 -0.375640 0.184769 1 U fxxz + 130 0.754566 -0.176401 1 U fxxy 132 -0.185488 -0.752381 1 U fxyy + 62 0.609951 0.252179 1 U fyyz 57 -0.430121 0.496868 1 U fxxz + 137 -0.254364 0.600864 1 U fyzz 134 -0.421034 0.494683 1 U fxzz + 140 0.522410 -0.122128 1 U fxxy 142 -0.128419 -0.520898 1 U fxyy + 72 0.422289 0.174592 1 U fyyz 67 -0.297787 0.343997 1 U fxxz Vector 56 Occ=0.000000D+00 E=-1.012689D+00 - MO Center= 3.3D-07, -1.4D-08, 3.3D-08, r^2= 8.5D-01 + MO Center= 4.1D-08, 4.5D-09, -1.9D-07, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 58 0.746872 -0.009262 1 U fxyy 56 -0.005254 -0.668514 1 U fxxy - 134 -0.079487 -0.651737 1 U fxzz 57 -0.078751 -0.599865 1 U fxxz - 137 -0.584435 0.034670 1 U fyzz 62 0.033934 0.532563 1 U fyyz - 68 0.517083 -0.006413 1 U fxyy 66 -0.003637 -0.462834 1 U fxxy - 144 -0.055031 -0.451218 1 U fxzz 67 -0.054522 -0.415306 1 U fxxz + 56 0.004762 0.775467 1 U fxxy 58 -0.775458 -0.004614 1 U fxyy + 131 -0.388499 0.533546 1 U fxxz 136 -0.382541 -0.533546 1 U fyyz + 60 0.388490 -0.524171 1 U fxzz 63 0.524171 -0.382549 1 U fyzz + 66 0.003297 0.536881 1 U fxxy 68 -0.536875 -0.003194 1 U fxyy + 141 -0.268970 0.369391 1 U fxxz 146 -0.264845 -0.369391 1 U fyyz Vector 57 Occ=0.000000D+00 E=-1.012689D+00 - MO Center= 2.7D-07, -1.3D-07, 3.6D-09, r^2= 7.7D-01 + MO Center= 7.4D-09, 2.0D-09, -2.0D-07, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 -1.129139 1.431973 1 U fxyz 143 -0.781739 0.991400 1 U fxyz - 123 0.562632 -0.713530 1 U fxyz 59 -0.725597 -0.049464 1 U fxyz - 69 -0.502354 -0.034245 1 U fxyz 56 -0.287735 0.406414 1 U fxxy - 63 0.280338 -0.390747 1 U fyzz 60 -0.388304 -0.280338 1 U fxzz - 131 -0.327682 -0.284231 1 U fxxz 136 0.325239 0.284231 1 U fyyz + 59 -1.060587 -1.676583 1 U fxyz 69 -0.734278 -1.160752 1 U fxyz + 49 0.528474 0.835415 1 U fxyz 57 -0.425947 0.256739 1 U fxxz + 62 0.414396 -0.274907 1 U fyyz 130 0.257538 0.423981 1 U fxxy + 132 -0.414311 0.272755 1 U fxyy 137 -0.255386 -0.423896 1 U fyzz + 134 0.412345 -0.273555 1 U fxzz 67 -0.294897 0.177748 1 U fxxz Vector 58 Occ=0.000000D+00 E=-1.012689D+00 - MO Center= 6.9D-07, -6.1D-08, -4.3D-08, r^2= 2.0D+00 + MO Center= 3.1D-09, 4.1D-09, -1.1D-07, r^2= 5.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 -1.819614 -0.120457 1 U fxyz 69 -1.259777 -0.083396 1 U fxyz - 49 0.906686 0.060022 1 U fxyz 133 0.449197 -0.571984 1 U fxyz - 143 0.310993 -0.396003 1 U fxyz 130 0.494504 0.058493 1 U fxxy - 137 -0.477895 -0.053500 1 U fyzz 134 0.051864 -0.476099 1 U fxzz - 57 -0.008365 0.433708 1 U fxxz 62 0.006728 -0.431912 1 U fyyz + 133 1.983879 -0.001038 1 U fxyz 143 1.373503 -0.000719 1 U fxyz + 123 -0.988536 0.000517 1 U fxyz 131 0.011014 0.497167 1 U fxxz + 136 0.010513 -0.497167 1 U fyyz 58 0.008754 -0.495985 1 U fxyy + 56 0.495954 -0.009273 1 U fxxy 63 -0.494772 0.011032 1 U fyzz + 60 -0.010495 0.494772 1 U fxzz 141 0.007625 0.344205 1 U fxxz Vector 59 Occ=0.000000D+00 E=-9.838437D-01 - MO Center= -6.5D-07, 4.9D-08, 4.2D-08, r^2= 2.9D+00 + MO Center= -1.3D-10, 1.1D-10, 5.1D-09, r^2= 3.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 0.234415 -0.729067 1 U dxy 33 -0.733825 -0.131821 1 U dxx - 109 -0.738583 -0.029227 1 U dxz 28 -0.132169 0.411066 1 U dxy - 27 0.413749 0.074324 1 U dxx 38 0.410098 -0.082895 1 U dzz - 103 0.416432 0.016479 1 U dxz 36 0.323727 0.214716 1 U dyy - 35 0.049605 0.257330 1 U dxz 32 -0.231224 0.046738 1 U dzz + 109 0.057005 0.792716 1 U dxz 38 -0.029135 -0.788069 1 U dzz + 111 -0.783422 0.001266 1 U dyz 103 -0.032141 -0.446953 1 U dxz + 32 0.016427 0.444333 1 U dzz 105 0.441713 -0.000714 1 U dyz + 33 0.040431 0.401520 1 U dxx 36 -0.011296 0.386549 1 U dyy + 27 -0.022796 -0.226387 1 U dxx 115 0.016221 0.225574 1 U dxz Vector 60 Occ=0.000000D+00 E=-9.838437D-01 - MO Center= -8.9D-08, 3.8D-09, -9.8D-10, r^2= 4.0D-01 + MO Center= -3.3D-09, -2.6D-09, 1.4D-07, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 0.598687 -0.477929 1 U dxy 107 0.383574 0.639294 1 U dxx - 35 -0.289219 -0.679903 1 U dxz 102 -0.337554 0.269468 1 U dxy - 101 -0.216269 -0.360450 1 U dxx 112 -0.067811 -0.412466 1 U dzz - 29 0.163069 0.383346 1 U dxz 110 -0.315763 -0.226828 1 U dyy - 109 -0.258287 0.044899 1 U dxz 106 0.038234 0.232559 1 U dzz + 35 -0.793556 -0.032115 1 U dxz 112 -0.788622 -0.004497 1 U dzz + 37 0.023121 0.783689 1 U dyz 29 0.447427 0.018107 1 U dxz + 106 0.444645 0.002535 1 U dzz 31 -0.013036 -0.441863 1 U dyz + 107 0.401731 0.027727 1 U dxx 110 0.386892 -0.023230 1 U dyy + 101 -0.226506 -0.015633 1 U dxx 41 -0.225813 -0.009139 1 U dxz Vector 61 Occ=0.000000D+00 E=-9.838437D-01 - MO Center= -5.3D-07, 5.4D-08, 1.7D-08, r^2= 2.7D+00 + MO Center= -3.3D-09, -1.4D-08, 2.5D-07, r^2= 2.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.268528 0.792755 1 U dyz 38 -0.650700 -0.151107 1 U dzz - 36 0.552721 0.271690 1 U dyy 109 0.508645 0.033687 1 U dxz - 105 0.151403 -0.446975 1 U dyz 34 0.274853 -0.312687 1 U dxy - 32 0.366881 0.085198 1 U dzz 30 -0.311638 -0.153186 1 U dyy - 108 -0.156084 -0.250825 1 U dxy 110 -0.257883 0.140351 1 U dyy + 34 0.645982 -0.635951 1 U dxy 36 0.476567 0.486538 1 U dyy + 33 -0.478956 -0.484073 1 U dxx 28 -0.364221 0.358565 1 U dxy + 111 -0.327093 0.317183 1 U dyz 109 -0.321962 -0.322163 1 U dxz + 30 -0.268700 -0.274322 1 U dyy 27 0.270048 0.272932 1 U dxx + 40 0.183820 -0.180965 1 U dxy 105 0.184423 -0.178836 1 U dyz Vector 62 Occ=0.000000D+00 E=-9.838437D-01 - MO Center= -1.9D-07, 3.1D-08, 2.6D-08, r^2= 9.4D-01 + MO Center= -8.1D-09, 3.3D-09, 5.4D-08, r^2= 4.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -0.258136 -0.796222 1 U dyz 112 0.652871 -0.142639 1 U dzz - 110 -0.556009 0.264364 1 U dyy 35 0.509520 -0.027143 1 U dxz - 31 0.145543 0.448930 1 U dyz 108 -0.270592 -0.315795 1 U dxy - 106 -0.368105 0.080424 1 U dzz 104 0.313492 -0.149055 1 U dyy - 34 -0.159347 0.248640 1 U dxy 36 -0.255908 -0.143642 1 U dyy + 108 -0.904981 -0.052017 1 U dxy 107 0.040728 -0.680205 1 U dxx + 110 -0.037438 0.679558 1 U dyy 102 0.510251 0.029329 1 U dxy + 35 -0.029439 0.455429 1 U dxz 37 -0.454134 -0.022858 1 U dyz + 101 -0.022963 0.383517 1 U dxx 104 0.021108 -0.383152 1 U dyy + 114 -0.257520 -0.014802 1 U dxy 29 0.016598 -0.256783 1 U dxz Vector 63 Occ=0.000000D+00 E=-9.838437D-01 - MO Center= -4.0D-07, 3.5D-08, 2.8D-08, r^2= 1.9D+00 + MO Center= -8.8D-09, 3.7D-10, 2.1D-07, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 -1.009933 -0.252051 1 U dxz 37 0.246223 -1.007150 1 U dyz - 108 -0.249526 0.999494 1 U dxy 29 0.569425 0.142113 1 U dxz - 31 -0.138827 0.567857 1 U dyz 102 0.140689 -0.563540 1 U dxy - 41 -0.287385 -0.071723 1 U dxz 43 0.070065 -0.286594 1 U dyz - 114 -0.071005 0.284415 1 U dxy 23 0.263065 0.065654 1 U dxz + 108 -0.997360 0.088328 1 U dxy 37 0.994595 -0.096153 1 U dyz + 35 -0.080136 -0.996009 1 U dxz 102 0.562337 -0.049802 1 U dxy + 31 -0.560778 0.054213 1 U dyz 29 0.045183 0.561575 1 U dxz + 34 -0.192216 0.228328 1 U dxy 111 -0.193164 0.226017 1 U dyz + 109 -0.228864 -0.189781 1 U dxz 114 -0.283808 0.025135 1 U dxy Vector 64 Occ=0.000000D+00 E=-9.838437D-01 - MO Center= -3.7D-09, 3.1D-09, -1.1D-09, r^2= 1.9D-02 + MO Center= 1.4D-09, -8.3D-09, 1.2D-07, r^2= 9.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 1.038968 -0.063568 1 U dxz 111 -0.058345 -1.035168 1 U dyz - 34 -0.062989 -1.028242 1 U dxy 103 -0.585796 0.035841 1 U dxz - 105 0.032896 0.583654 1 U dyz 28 0.035515 0.579748 1 U dxy - 115 0.295648 -0.018089 1 U dxz 117 -0.016602 -0.294566 1 U dyz - 40 -0.017924 -0.292595 1 U dxy 97 -0.270628 0.016558 1 U dxz + 34 0.700468 -0.715450 1 U dxy 111 0.704771 -0.708354 1 U dyz + 109 0.719600 0.693279 1 U dxz 28 -0.394942 0.403388 1 U dxy + 105 -0.397367 0.399388 1 U dyz 103 -0.405729 -0.390888 1 U dxz + 108 -0.298439 0.003955 1 U dxy 37 0.297251 -0.006152 1 U dyz + 35 -0.001732 -0.297308 1 U dxz 40 0.199324 -0.203588 1 U dxy Vector 65 Occ=0.000000D+00 E=-9.631507D-01 - MO Center= 3.3D-06, -1.5D-07, -2.1D-07, r^2= 7.0D+00 + MO Center= 2.0D-10, -1.3D-14, 2.5D-13, r^2= 1.2D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 3.317691 0.271478 1 U s 32 -0.808820 -0.066184 1 U dzz - 30 -0.808820 -0.066184 1 U dyy 27 -0.808820 -0.066184 1 U dxx - 1 0.548831 0.044909 1 U s 33 -0.534664 -0.043750 1 U dxx - 36 -0.534664 -0.043750 1 U dyy 38 -0.534664 -0.043750 1 U dzz - 2 0.393194 0.032174 1 U s 3 -0.182850 -0.014962 1 U s + 78 -3.329045 0.000388 1 U s 104 0.811588 -0.000095 1 U dyy + 101 0.811588 -0.000095 1 U dxx 106 0.811588 -0.000095 1 U dzz + 75 -0.550709 0.000064 1 U s 112 0.536494 -0.000062 1 U dzz + 107 0.536494 -0.000062 1 U dxx 110 0.536494 -0.000062 1 U dyy + 76 -0.394540 0.000046 1 U s 77 0.183475 -0.000021 1 U s Vector 66 Occ=0.000000D+00 E=-9.631507D-01 - MO Center= -2.0D-10, -2.4D-11, -1.1D-08, r^2= 1.1D-03 + MO Center= 1.4D-09, 3.5D-08, -1.0D-06, r^2= 3.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 -3.328779 -0.000282 1 U s 106 0.811523 0.000069 1 U dzz - 104 0.811523 0.000069 1 U dyy 101 0.811523 0.000069 1 U dxx - 75 -0.550665 -0.000047 1 U s 107 0.536451 0.000045 1 U dxx - 110 0.536451 0.000045 1 U dyy 112 0.536451 0.000045 1 U dzz - 76 -0.394509 -0.000033 1 U s 77 0.183461 0.000016 1 U s + 4 2.426724 -2.278937 1 U s 27 -0.591611 0.555582 1 U dxx + 30 -0.591611 0.555582 1 U dyy 32 -0.591611 0.555582 1 U dzz + 1 0.401442 -0.376994 1 U s 38 -0.391080 0.367263 1 U dzz + 36 -0.391080 0.367263 1 U dyy 33 -0.391080 0.367263 1 U dxx + 2 0.287602 -0.270087 1 U s 3 -0.133745 0.125600 1 U s Vector 67 Occ=0.000000D+00 E=-8.710402D-01 - MO Center= -1.7D-06, 2.6D-09, -6.9D-09, r^2= 2.7D+00 + MO Center= 7.9D-09, -4.5D-10, 2.6D-08, r^2= 2.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 -1.499206 0.000000 1 U px 16 0.000000 1.499206 1 U py - 91 1.499206 0.000000 1 U pz 65 0.928385 0.000000 1 U fxxx - 71 0.000000 -0.928385 1 U fyyy 148 -0.928385 0.000000 1 U fzzz - 68 0.928385 0.000000 1 U fxyy 70 0.928385 0.000000 1 U fxzz - 66 0.000000 -0.928385 1 U fxxy 141 -0.928385 0.000000 1 U fxxz + 91 -1.499215 0.000000 1 U pz 16 0.000000 -1.499215 1 U py + 15 1.499215 0.000000 1 U px 148 0.928390 0.000000 1 U fzzz + 71 0.000000 0.928390 1 U fyyy 65 -0.928390 0.000000 1 U fxxx + 141 0.928390 0.000000 1 U fxxz 146 0.928390 0.000000 1 U fyyz + 73 0.000000 0.928390 1 U fyzz 70 -0.928390 0.000000 1 U fxzz Vector 68 Occ=0.000000D+00 E=-8.710402D-01 - MO Center= -2.1D-08, 1.2D-09, 6.1D-08, r^2= 1.2D+00 + MO Center= -7.2D-09, -2.6D-10, 8.3D-07, r^2= 2.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 -1.013890 -1.104376 1 U px 90 1.104376 -1.013890 1 U py - 17 -1.013890 -1.104376 1 U pz 139 0.627852 0.683886 1 U fxxx - 145 -0.683886 0.627852 1 U fyyy 74 0.627852 0.683886 1 U fzzz - 142 0.627852 0.683886 1 U fxyy 144 0.627852 0.683886 1 U fxzz - 140 -0.683886 0.627852 1 U fxxy 67 0.627852 0.683886 1 U fxxz + 17 -1.404510 0.524403 1 U pz 90 -0.524403 -1.404510 1 U py + 89 -1.404510 0.524403 1 U px 74 0.869744 -0.324737 1 U fzzz + 145 0.324737 0.869744 1 U fyyy 139 0.869744 -0.324737 1 U fxxx + 72 0.869744 -0.324737 1 U fyyz 67 0.869744 -0.324737 1 U fxxz + 147 0.324737 0.869744 1 U fyzz 144 0.869744 -0.324737 1 U fxzz Vector 69 Occ=0.000000D+00 E=-7.963672D-01 - MO Center= -1.9D-07, 2.4D-08, -4.8D-09, r^2= 1.0D+00 + MO Center= 1.7D-08, -2.0D-08, -8.1D-08, r^2= 3.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 1.672276 0.000000 1 U pz 89 -0.106441 -1.549814 1 U px - 90 -1.501421 0.089790 1 U py 15 0.949132 0.106795 1 U px - 148 -0.885577 0.000000 1 U fzzz 146 -0.885576 0.000000 1 U fyyz - 141 -0.885576 0.000000 1 U fxxz 139 0.056367 0.820725 1 U fxxx - 144 0.056367 0.820725 1 U fxzz 142 0.056367 0.820725 1 U fxyy + 91 -1.871737 0.000000 1 U pz 15 -0.941202 -1.340199 1 U px + 16 1.340199 0.930535 1 U py 148 0.991204 0.000000 1 U fzzz + 146 0.991204 0.000000 1 U fyyz 141 0.991204 0.000000 1 U fxxz + 65 0.498426 0.709721 1 U fxxx 68 0.498426 0.709721 1 U fxyy + 70 0.498426 0.709721 1 U fxzz 71 -0.709721 -0.492778 1 U fyyy Vector 70 Occ=0.000000D+00 E=-7.963672D-01 - MO Center= -4.5D-07, -1.5D-07, 2.0D-07, r^2= 3.0D+00 + MO Center= 3.3D-09, -2.2D-09, 9.5D-09, r^2= 9.0D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 0.544183 1.580746 1 U pz 15 -1.500433 0.403951 1 U px - 16 -0.403951 -1.449247 1 U py 89 -0.409881 -0.862486 1 U px - 74 -0.288179 -0.837106 1 U fzzz 72 -0.288179 -0.837106 1 U fyyz - 67 -0.288179 -0.837106 1 U fxxz 65 0.794575 -0.213918 1 U fxxx - 70 0.794575 -0.213918 1 U fxzz 68 0.794575 -0.213918 1 U fxyy + 17 0.270262 -1.852596 1 U pz 89 1.189812 1.124727 1 U px + 90 -0.727869 -1.460074 1 U py 74 -0.143121 0.981067 1 U fzzz + 72 -0.143121 0.981067 1 U fyyz 67 -0.143121 0.981067 1 U fxxz + 139 -0.630081 -0.595614 1 U fxxx 142 -0.630081 -0.595614 1 U fxyy + 144 -0.630081 -0.595614 1 U fxzz 145 0.385453 0.773202 1 U fyyy Vector 71 Occ=0.000000D+00 E=-7.963672D-01 - MO Center= -8.5D-08, -2.1D-08, -6.5D-10, r^2= 4.7D-01 + MO Center= -3.0D-08, -6.2D-08, -9.5D-08, r^2= 3.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 -1.770900 0.000000 1 U pz 89 -0.080387 -1.478793 1 U px - 90 -1.367892 0.086094 1 U py 16 -0.098960 1.123591 1 U py - 148 0.937804 0.000000 1 U fzzz 141 0.937804 0.000000 1 U fxxz - 146 0.937804 0.000000 1 U fyyz 139 0.042570 0.783115 1 U fxxx - 144 0.042570 0.783115 1 U fxzz 142 0.042570 0.783115 1 U fxyy + 15 -0.779655 1.620043 1 U px 16 -1.620043 0.760335 1 U py + 91 -1.539990 0.000000 1 U pz 65 0.412877 -0.857916 1 U fxxx + 70 0.412877 -0.857916 1 U fxzz 68 0.412877 -0.857916 1 U fxyy + 71 0.857916 -0.402646 1 U fyyy 73 0.857916 -0.402646 1 U fyzz + 66 0.857916 -0.402646 1 U fxxy 148 0.815523 0.000000 1 U fzzz Vector 72 Occ=0.000000D+00 E=-7.963672D-01 - MO Center= -4.5D-07, 5.1D-08, 2.7D-08, r^2= 2.4D+00 + MO Center= 2.2D-09, 3.5D-08, 2.5D-07, r^2= 2.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 0.090951 -1.769016 1 U pz 15 -1.472284 -0.156149 1 U px - 16 0.156149 -1.361274 1 U py 90 -1.127405 0.041113 1 U py - 74 -0.048164 0.936807 1 U fzzz 67 -0.048164 0.936807 1 U fxxz - 72 -0.048164 0.936807 1 U fyyz 65 0.779668 0.082691 1 U fxxx - 70 0.779668 0.082691 1 U fxzz 68 0.779668 0.082691 1 U fxyy + 89 -0.142836 -1.792575 1 U px 90 -1.237425 -1.293001 1 U py + 17 1.435837 0.555151 1 U pz 139 0.075641 0.949283 1 U fxxx + 144 0.075641 0.949283 1 U fxzz 142 0.075641 0.949283 1 U fxyy + 145 0.655295 0.684727 1 U fyyy 147 0.655295 0.684727 1 U fyzz + 140 0.655295 0.684727 1 U fxxy 74 -0.760367 -0.293988 1 U fzzz Vector 73 Occ=0.000000D+00 E=-6.456808D-01 - MO Center= 9.4D-08, 4.0D-08, -9.7D-08, r^2= 3.8D+00 + MO Center= 2.8D-08, 3.6D-08, 8.7D-08, r^2= 2.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 1.159211 -0.305409 1 U dxz 108 -1.073924 0.485577 1 U dxy - 115 -1.064158 0.280366 1 U dxz 114 0.985865 -0.445761 1 U dxy - 37 -0.986622 -0.055002 1 U dyz 43 0.905721 0.050492 1 U dyz - 111 0.565703 0.629268 1 U dyz 117 -0.519316 -0.577669 1 U dyz - 110 -0.143525 -0.686849 1 U dyy 38 0.596160 -0.290371 1 U dzz + 37 -0.629667 -1.171335 1 U dyz 35 1.169904 0.629579 1 U dxz + 108 -1.259246 -0.001430 1 U dxy 43 0.578036 1.075287 1 U dyz + 41 -1.073975 -0.577955 1 U dxz 114 1.155990 0.001313 1 U dxy + 112 -0.780413 0.000029 1 U dzz 110 0.390922 -0.629638 1 U dyy + 107 0.389492 0.629609 1 U dxx 118 0.716421 -0.000027 1 U dzz Vector 74 Occ=0.000000D+00 E=-6.456808D-01 - MO Center= -2.0D-07, 5.2D-08, 1.4D-07, r^2= 4.4D+00 + MO Center= -1.2D-08, -1.6D-08, -1.6D-07, r^2= 2.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 1.192938 -0.117368 1 U dxz 34 -1.175871 -0.081353 1 U dxy - 41 -1.095119 0.107744 1 U dxz 40 1.079452 0.074683 1 U dxy - 111 0.905758 -0.395209 1 U dyz 117 -0.831487 0.362802 1 U dyz - 37 0.310984 -0.786806 1 U dyz 43 -0.285484 0.722290 1 U dyz - 36 0.104618 0.693877 1 U dyy 112 -0.659915 -0.064539 1 U dzz + 111 0.760316 1.090641 1 U dyz 109 -0.034059 -1.327924 1 U dxz + 34 0.567608 -1.124701 1 U dxy 117 -0.697972 -1.001211 1 U dyz + 115 0.031266 1.219037 1 U dxz 40 -0.521065 1.032478 1 U dxy + 38 0.352194 -0.696080 1 U dzz 36 -0.738448 0.064236 1 U dyy + 33 0.386253 0.631844 1 U dxx 44 -0.323315 0.639003 1 U dzz Vector 75 Occ=0.000000D+00 E=-6.456808D-01 - MO Center= 1.3D-07, -6.2D-08, -9.0D-08, r^2= 3.6D+00 + MO Center= -3.3D-08, -1.5D-08, 7.8D-08, r^2= 2.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 -1.031710 -0.625735 1 U dxy 109 -1.099007 -0.326553 1 U dxz - 114 0.947112 0.574426 1 U dxy 115 1.008890 0.299776 1 U dxz - 111 0.648872 -0.715391 1 U dyz 37 -0.905113 -0.011446 1 U dyz - 117 -0.595666 0.656731 1 U dyz 43 0.830896 0.010507 1 U dyz - 38 -0.604799 -0.325142 1 U dzz 110 0.212394 -0.645608 1 U dyy + 108 -1.340291 0.001994 1 U dxy 37 -0.670231 1.096734 1 U dyz + 35 -1.094741 0.670060 1 U dxz 114 1.230390 -0.001830 1 U dxy + 43 0.615274 -1.006804 1 U dyz 41 1.004974 -0.615116 1 U dxz + 110 -0.366243 -0.670174 1 U dyy 107 -0.364249 0.670117 1 U dxx + 112 0.730492 0.000057 1 U dzz 116 0.336212 0.615221 1 U dyy Vector 76 Occ=0.000000D+00 E=-6.456808D-01 - MO Center= -1.9D-07, -7.2D-08, 1.6D-07, r^2= 4.4D+00 + MO Center= 6.5D-09, -3.9D-09, -9.4D-08, r^2= 4.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 -1.189177 0.203986 1 U dxy 35 -1.142282 -0.098881 1 U dxz - 40 1.091667 -0.187259 1 U dxy 41 1.048617 0.090773 1 U dxz - 37 0.341767 0.903492 1 U dyz 111 0.846325 0.320961 1 U dyz - 43 -0.313743 -0.829407 1 U dyz 117 -0.776928 -0.294643 1 U dyz - 112 0.681925 -0.080962 1 U dzz 36 -0.038992 0.678501 1 U dyy + 34 1.164263 -0.662913 1 U dxy 111 -1.126168 -0.620244 1 U dyz + 109 -1.283157 -0.038094 1 U dxz 40 -1.068795 0.608556 1 U dxy + 117 1.033825 0.569385 1 U dyz 115 1.177941 0.034971 1 U dxz + 36 -0.014223 -0.763477 1 U dyy 33 0.648690 0.400786 1 U dxx + 38 -0.634467 0.362691 1 U dzz 42 0.013057 0.700874 1 U dyy Vector 77 Occ=0.000000D+00 E=-6.327891D-01 - MO Center= -2.3D-08, 1.5D-09, 1.2D-07, r^2= 9.0D-02 + MO Center= -1.6D-07, -6.2D-08, 3.4D-06, r^2= 1.1D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 7.238540 -0.014677 1 U s 79 -1.738415 0.003525 1 U s - 77 -1.074894 0.002179 1 U s 104 -0.994116 0.002016 1 U dyy - 106 -0.994116 0.002016 1 U dzz 101 -0.994116 0.002016 1 U dxx - 107 -0.926734 0.001879 1 U dxx 112 -0.926734 0.001879 1 U dzz - 110 -0.926734 0.001879 1 U dyy 116 -0.568361 0.001152 1 U dyy + 4 -6.053100 4.006920 1 U s 5 1.453719 -0.962306 1 U s + 3 0.898861 -0.595012 1 U s 30 0.831311 -0.550296 1 U dyy + 27 0.831311 -0.550296 1 U dxx 32 0.831311 -0.550296 1 U dzz + 38 0.774965 -0.512997 1 U dzz 33 0.774964 -0.512997 1 U dxx + 36 0.774965 -0.512997 1 U dyy 42 0.475281 -0.314618 1 U dyy Vector 78 Occ=0.000000D+00 E=-6.327891D-01 - MO Center= -5.9D-06, 2.3D-07, 3.3D-07, r^2= 1.6D+01 + MO Center= 7.0D-10, 2.2D-14, -1.8D-11, r^2= 5.7D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 7.168537 1.004368 1 U s 5 -1.721603 -0.241210 1 U s - 3 -1.064499 -0.149145 1 U s 30 -0.984502 -0.137936 1 U dyy - 32 -0.984502 -0.137936 1 U dzz 27 -0.984502 -0.137936 1 U dxx - 33 -0.917771 -0.128587 1 U dxx 38 -0.917771 -0.128587 1 U dzz - 36 -0.917771 -0.128587 1 U dyy 42 -0.562864 -0.078862 1 U dyy + 78 7.259162 0.001046 1 U s 79 -1.743368 -0.000251 1 U s + 77 -1.077957 -0.000155 1 U s 104 -0.996948 -0.000144 1 U dyy + 101 -0.996948 -0.000144 1 U dxx 106 -0.996948 -0.000144 1 U dzz + 112 -0.929374 -0.000134 1 U dzz 107 -0.929374 -0.000134 1 U dxx + 110 -0.929374 -0.000134 1 U dyy 116 -0.569980 -0.000082 1 U dyy Vector 79 Occ=0.000000D+00 E=-6.303749D-01 - MO Center= 9.9D-09, 2.4D-07, 2.9D-08, r^2= 2.2D+00 + MO Center= 1.3D-07, -3.9D-08, -4.5D-08, r^2= 2.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 0.622423 1.010693 1 U dxz 115 -0.537810 -0.873299 1 U dxz - 33 0.361753 0.955591 1 U dxx 34 -0.900489 0.101083 1 U dxy - 39 -0.312576 -0.825688 1 U dxx 37 0.101662 0.867584 1 U dyz - 110 0.814210 -0.113556 1 U dyy 38 -0.574197 -0.582304 1 U dzz - 40 0.778077 -0.087342 1 U dxy 108 0.125451 0.760837 1 U dxy + 37 0.169130 1.241162 1 U dyz 112 -1.185156 -0.000255 1 U dzz + 35 -1.129151 -0.169639 1 U dxz 43 -0.146138 -1.072439 1 U dyz + 118 1.024046 0.000220 1 U dzz 41 0.975654 0.146578 1 U dxz + 110 0.676258 -0.202540 1 U dyy 34 0.407174 -0.513463 1 U dxy + 109 -0.238023 -0.582634 1 U dxz 33 -0.375743 -0.494904 1 U dxx Vector 80 Occ=0.000000D+00 E=-6.303749D-01 - MO Center= -3.0D-08, -1.6D-07, 4.6D-08, r^2= 2.8D+00 + MO Center= -3.3D-08, -1.4D-08, -5.1D-09, r^2= 7.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 -1.173196 -0.173892 1 U dxz 41 1.013712 0.150253 1 U dxz - 107 1.020279 -0.044147 1 U dxx 108 -0.262185 -0.867362 1 U dxy - 113 -0.881582 0.038145 1 U dxx 111 0.838276 -0.248351 1 U dyz - 36 -0.216432 -0.793923 1 U dyy 112 -0.760537 -0.298496 1 U dzz - 114 0.226544 0.749453 1 U dxy 34 -0.749569 0.184514 1 U dxy + 111 -1.217323 -0.287639 1 U dyz 38 0.111964 -1.179108 1 U dzz + 109 0.063711 1.140893 1 U dxz 117 1.051840 0.248537 1 U dyz + 44 -0.096744 1.018820 1 U dzz 115 -0.055050 -0.985800 1 U dxz + 36 -0.268315 0.651427 1 U dyy 108 0.551547 -0.353346 1 U dxy + 35 -0.556951 -0.292740 1 U dxz 107 0.455149 0.422144 1 U dxx Vector 81 Occ=0.000000D+00 E=-6.303749D-01 - MO Center= 2.1D-07, -1.2D-07, 2.2D-08, r^2= 1.7D+00 + MO Center= -6.9D-08, -3.8D-08, -1.9D-07, r^2= 3.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 -0.260269 1.042100 1 U dxz 115 0.224888 -0.900437 1 U dxz - 38 0.447406 -0.802318 1 U dzz 37 0.468798 -0.771513 1 U dyz - 110 -0.741615 -0.509424 1 U dyy 108 0.550049 -0.711718 1 U dxy - 111 -0.562537 -0.634543 1 U dyz 44 -0.386586 0.693251 1 U dzz - 43 -0.405070 0.666634 1 U dyz 116 0.640800 0.440173 1 U dyy + 34 -1.009157 0.765910 1 U dxy 40 0.871973 -0.661793 1 U dxy + 33 0.808723 0.592656 1 U dxx 36 -0.328505 -0.903191 1 U dyy + 109 0.851537 0.176155 1 U dxz 39 -0.698786 -0.512090 1 U dxx + 42 0.283848 0.780411 1 U dyy 111 0.797225 0.108900 1 U dyz + 115 -0.735779 -0.152209 1 U dxz 108 0.656955 0.228925 1 U dxy Vector 82 Occ=0.000000D+00 E=-6.303749D-01 - MO Center= 1.5D-09, 8.7D-08, -3.0D-07, r^2= 3.1D+00 + MO Center= -4.4D-08, 6.4D-08, -6.3D-08, r^2= 2.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 1.072232 -0.079392 1 U dxz 41 -0.926473 0.068600 1 U dxz - 112 0.867422 -0.304388 1 U dzz 111 0.839316 -0.330321 1 U dyz - 36 -0.375471 -0.816833 1 U dyy 34 -0.794350 0.420621 1 U dxy - 37 -0.529385 -0.662613 1 U dyz 118 -0.749505 0.263010 1 U dzz - 117 -0.725220 0.285417 1 U dyz 42 0.324429 0.705793 1 U dyy + 108 -1.263694 -0.104714 1 U dxy 114 1.091907 0.090479 1 U dxy + 107 0.363167 -0.937130 1 U dxx 110 0.206131 0.937188 1 U dyy + 35 -0.621620 0.610568 1 U dxz 113 -0.313798 0.809737 1 U dxx + 116 -0.178109 -0.809787 1 U dyy 37 -0.610683 0.516975 1 U dyz + 41 0.537117 -0.527567 1 U dxz 34 -0.432633 0.545977 1 U dxy Vector 83 Occ=0.000000D+00 E=-6.303749D-01 - MO Center= 5.1D-07, 1.9D-07, 8.8D-09, r^2= 3.9D+00 + MO Center= -9.3D-10, -4.2D-10, -7.8D-09, r^2= 9.6D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 -0.452185 -1.742481 1 U dxz 108 -1.741256 0.453867 1 U dxy - 37 1.740493 -0.455154 1 U dyz 41 0.390715 1.505608 1 U dxz - 114 1.504550 -0.392168 1 U dxy 43 -1.503891 0.393280 1 U dyz - 29 0.147876 0.569836 1 U dxz 102 0.569436 -0.148426 1 U dxy - 31 -0.569186 0.148847 1 U dyz 23 0.057703 0.222357 1 U dxz + 34 -0.279514 1.779461 1 U dxy 111 -0.309240 1.772473 1 U dyz + 109 -1.781912 -0.249010 1 U dxz 40 0.241517 -1.537561 1 U dxy + 117 0.267202 -1.531523 1 U dyz 115 1.539678 0.215159 1 U dxz + 28 0.091408 -0.581930 1 U dxy 105 0.101129 -0.579645 1 U dyz + 103 0.582731 0.081433 1 U dxz 22 0.035669 -0.227076 1 U dxy Vector 84 Occ=0.000000D+00 E=-6.303749D-01 - MO Center= 1.4D-11, 1.5D-09, -1.1D-10, r^2= 4.1D-03 + MO Center= 5.4D-09, -3.5D-09, 7.6D-08, r^2= 3.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 1.799291 -0.057172 1 U dxz 34 -0.055215 -1.798587 1 U dxy - 111 -0.053765 -1.798219 1 U dyz 115 -1.554695 0.049400 1 U dxz - 40 0.047709 1.554087 1 U dxy 117 0.046456 1.553769 1 U dyz - 103 -0.588415 0.018697 1 U dxz 28 0.018057 0.588184 1 U dxy - 105 0.017582 0.588064 1 U dyz 97 -0.229606 0.007296 1 U dxz + 108 1.801284 -0.000359 1 U dxy 37 -1.798982 0.030808 1 U dyz + 35 -0.030157 1.798971 1 U dxz 114 -1.556418 0.000310 1 U dxy + 43 1.554429 -0.026620 1 U dyz 41 0.026058 -1.554419 1 U dxz + 102 -0.589066 0.000117 1 U dxy 31 0.588314 -0.010075 1 U dyz + 29 0.009862 -0.588310 1 U dxz 96 -0.229860 0.000046 1 U dxy Vector 85 Occ=0.000000D+00 E=-5.830872D-01 - MO Center= -8.5D-07, 4.3D-08, 1.8D-07, r^2= 1.6D+00 + MO Center= 1.4D-08, 1.2D-10, 5.3D-07, r^2= 1.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 130 0.977277 -1.109123 1 U fxxy 140 -0.976466 1.108203 1 U fxxy - 57 -1.237575 -0.800639 1 U fxxz 67 1.236548 0.799975 1 U fxxz - 134 1.044023 0.524534 1 U fxzz 144 -1.043157 -0.524099 1 U fxzz - 132 0.716001 0.808903 1 U fxyy 142 -0.715407 -0.808232 1 U fxyy - 131 -0.777530 0.151164 1 U fxxz 141 0.776885 -0.151039 1 U fxxz + 60 -1.702135 -0.029371 1 U fxzz 70 1.700724 0.029347 1 U fxzz + 63 0.029371 1.695200 1 U fyzz 73 -0.029347 -1.693794 1 U fyzz + 131 -1.282598 -0.044505 1 U fxxz 141 1.281535 0.044468 1 U fxxz + 136 -1.265404 0.044505 1 U fyyz 146 1.264354 -0.044468 1 U fyyz + 138 0.849334 0.000000 1 U fzzz 148 -0.848630 0.000000 1 U fzzz Vector 86 Occ=0.000000D+00 E=-5.830872D-01 - MO Center= -1.4D-06, 9.3D-08, -5.2D-08, r^2= 2.4D+00 + MO Center= -1.0D-08, -2.8D-09, 4.6D-07, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 56 -0.461557 -1.404418 1 U fxxy 66 0.461174 1.403254 1 U fxxy - 131 -1.452825 0.248649 1 U fxxz 141 1.451620 -0.248443 1 U fxxz - 60 -1.166095 0.071098 1 U fxzz 70 1.165128 -0.071039 1 U fxzz - 58 -0.976838 0.461557 1 U fxyy 68 0.976028 -0.461174 1 U fxyy - 57 0.655201 0.445132 1 U fxxz 67 -0.654658 -0.444763 1 U fxxz + 134 1.231559 1.174536 1 U fxzz 144 -1.230537 -1.173562 1 U fxzz + 137 -1.212199 1.186091 1 U fyzz 147 1.211194 -1.185108 1 U fyzz + 57 -0.943081 -0.868477 1 U fxxz 67 0.942298 0.867756 1 U fxxz + 62 -0.870157 -0.921575 1 U fyyz 72 0.869435 0.920811 1 U fyyz + 64 0.604412 0.596684 1 U fzzz 74 -0.603911 -0.596189 1 U fzzz Vector 87 Occ=0.000000D+00 E=-5.830872D-01 - MO Center= -1.3D-07, 5.8D-08, 7.2D-08, r^2= 1.8D+00 + MO Center= -1.8D-08, -6.9D-09, 5.1D-08, r^2= 2.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 137 -0.869768 1.443859 1 U fyzz 147 0.869046 -1.442662 1 U fyzz - 62 -1.377265 -0.959705 1 U fyyz 72 1.376123 0.958909 1 U fyyz - 134 1.112443 0.541348 1 U fxzz 144 -1.111520 -0.540899 1 U fxzz - 132 -0.912661 -0.811159 1 U fxyy 142 0.911905 0.810487 1 U fxyy - 64 0.639075 0.352779 1 U fzzz 74 -0.638546 -0.352487 1 U fzzz + 56 1.710695 0.036273 1 U fxxy 58 0.024665 -1.710695 1 U fxyy + 66 -1.709276 -0.036243 1 U fxxy 68 -0.024644 1.709276 1 U fxyy + 131 0.039247 -1.226773 1 U fxxz 136 -0.004421 1.226773 1 U fyyz + 141 -0.039215 1.225755 1 U fxxz 146 0.004418 -1.225755 1 U fyyz + 55 -0.018880 0.734367 1 U fxxx 61 -0.734367 -0.007271 1 U fyyy Vector 88 Occ=0.000000D+00 E=-5.830872D-01 - MO Center= -5.5D-07, 7.8D-09, -7.3D-08, r^2= 1.6D+00 + MO Center= -2.3D-08, -2.7D-08, 1.5D-07, r^2= 7.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 63 -0.063625 -1.684453 1 U fyzz 73 0.063573 1.683056 1 U fyzz - 136 1.669549 -0.174462 1 U fyyz 146 -1.668164 0.174317 1 U fyyz - 60 1.235664 0.063625 1 U fxzz 70 -1.234639 -0.063573 1 U fxzz - 58 -1.190950 0.268884 1 U fxyy 68 1.189963 -0.268661 1 U fxyy - 138 -0.730029 0.000000 1 U fzzz 148 0.729424 0.000000 1 U fzzz + 130 -1.210402 1.210101 1 U fxxy 132 -1.201108 -1.217790 1 U fxyy + 140 1.209398 -1.209098 1 U fxxy 142 1.200112 1.216780 1 U fxyy + 57 0.878074 0.859563 1 U fxxz 67 -0.877346 -0.858850 1 U fxxz + 62 -0.851093 -0.881727 1 U fyyz 72 0.850388 0.880995 1 U fyyz + 129 0.522044 0.517491 1 U fxxx 139 -0.521611 -0.517062 1 U fxxx Vector 89 Occ=0.000000D+00 E=-5.830872D-01 - MO Center= -4.2D-07, 1.5D-07, 2.3D-08, r^2= 1.2D+00 + MO Center= -6.3D-09, -1.9D-09, 2.4D-07, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 -3.193075 0.738153 1 U fxyz 143 3.190427 -0.737540 1 U fxyz - 136 -0.257477 -1.069941 1 U fyyz 131 0.254744 1.069941 1 U fxxz - 146 0.257263 1.069054 1 U fyyz 141 -0.254533 -1.069054 1 U fxxz - 63 -1.066591 0.251896 1 U fyzz 60 0.248253 1.066591 1 U fxzz - 73 1.065707 -0.251688 1 U fyzz 70 -0.248047 -1.065707 1 U fxzz + 133 -3.307759 -0.001492 1 U fxyz 143 3.305016 0.001491 1 U fxyz + 58 0.007984 -1.107606 1 U fxyy 56 1.107606 -0.006939 1 U fxxy + 68 -0.007977 1.106688 1 U fxyy 66 -1.106688 0.006933 1 U fxxy + 60 -0.030336 1.101152 1 U fxzz 63 -1.101152 0.029356 1 U fyzz + 70 0.030311 -1.100239 1 U fxzz 73 1.100239 -0.029331 1 U fyzz Vector 90 Occ=0.000000D+00 E=-5.830872D-01 - MO Center= -9.0D-07, 6.5D-08, 6.0D-08, r^2= 2.7D+00 + MO Center= -1.4D-08, -1.3D-08, 5.1D-07, r^2= 2.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 3.273737 -0.152453 1 U fxyz 69 -3.271022 0.152327 1 U fxyz - 62 -0.041325 -1.099694 1 U fyyz 57 0.043956 1.098982 1 U fxxz - 72 0.041290 1.098782 1 U fyyz 67 -0.043920 -1.098071 1 U fxxz - 137 -1.094957 0.045792 1 U fyzz 134 -0.049301 -1.094008 1 U fxzz - 147 1.094049 -0.045754 1 U fyzz 144 0.049260 1.093101 1 U fxzz + 59 -3.293900 0.302483 1 U fxyz 69 3.291169 -0.302233 1 U fxyz + 132 -0.108740 -1.102290 1 U fxyy 130 -1.103653 0.093879 1 U fxxy + 142 0.108649 1.101376 1 U fxyy 140 1.102738 -0.093801 1 U fxxy + 134 0.130411 1.093812 1 U fxzz 137 1.099262 -0.070969 1 U fyzz + 144 -0.130303 -1.092905 1 U fxzz 147 -1.098350 0.070911 1 U fyzz Vector 91 Occ=0.000000D+00 E=-5.823633D-01 - MO Center= 5.8D-07, -3.8D-08, -2.0D-07, r^2= 3.0D+00 + MO Center= 6.3D-08, 1.6D-08, -6.2D-07, r^2= 5.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 144 0.882746 0.826584 1 U fxzz 142 0.882746 0.826584 1 U fxyy - 72 0.882746 0.826584 1 U fyyz 147 -0.826584 0.882746 1 U fyzz - 140 -0.826584 0.882746 1 U fxxy 67 0.882746 0.826584 1 U fxxz - 145 -0.826584 0.882746 1 U fyyy 74 0.882746 0.826584 1 U fzzz - 139 0.882746 0.826584 1 U fxxx 93 0.792654 -0.846510 1 U py + 66 0.000000 -1.209346 1 U fxxy 141 -1.209346 0.000000 1 U fxxz + 146 -1.209346 0.000000 1 U fyyz 68 1.209346 0.000000 1 U fxyy + 70 1.209346 0.000000 1 U fxzz 73 0.000000 -1.209346 1 U fyzz + 65 1.209346 0.000000 1 U fxxx 71 0.000000 -1.209346 1 U fyyy + 148 -1.209346 0.000000 1 U fzzz 18 -1.159703 0.000000 1 U px Vector 92 Occ=0.000000D+00 E=-5.823633D-01 - MO Center= 4.8D-06, -7.1D-08, -5.7D-08, r^2= 5.6D+00 + MO Center= 1.5D-09, 3.9D-09, -8.5D-07, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 68 -1.209332 0.000000 1 U fxyy 70 -1.209332 0.000000 1 U fxzz - 146 1.209332 0.000000 1 U fyyz 73 0.000000 1.209332 1 U fyzz - 66 0.000000 1.209332 1 U fxxy 141 1.209332 0.000000 1 U fxxz - 71 0.000000 1.209332 1 U fyyy 148 1.209332 0.000000 1 U fzzz - 65 -1.209332 0.000000 1 U fxxx 19 0.000000 -1.159689 1 U py + 140 -1.048171 0.603205 1 U fxxy 67 0.603205 1.048171 1 U fxxz + 72 0.603205 1.048171 1 U fyyz 142 0.603205 1.048171 1 U fxyy + 147 -1.048171 0.603205 1 U fyzz 144 0.603205 1.048171 1 U fxzz + 139 0.603205 1.048171 1 U fxxx 145 -1.048171 0.603205 1 U fyyy + 74 0.603205 1.048171 1 U fzzz 93 1.005144 -0.578444 1 U py Vector 93 Occ=0.000000D+00 E=-5.710936D-01 - MO Center= -2.1D-08, 1.1D-09, 3.0D-09, r^2= 1.0D-01 + MO Center= -1.9D-08, -5.7D-09, 2.3D-07, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 57 -0.260609 1.132244 1 U fxxz 134 -0.258205 1.131736 1 U fxzz - 132 -0.254697 1.132492 1 U fxyy 130 -1.131983 -0.252293 1 U fxxy - 67 0.254555 -1.105944 1 U fxxz 144 0.252207 -1.105447 1 U fxzz - 142 0.248781 -1.106185 1 U fxyy 140 1.105689 0.246432 1 U fxxy - 137 -1.085069 -0.240584 1 U fyzz 62 -0.238180 1.084560 1 U fyyz + 60 1.152348 0.016004 1 U fxzz 63 -0.016004 -1.152300 1 U fyzz + 131 -1.152351 0.000096 1 U fxxz 136 -1.152296 -0.000096 1 U fyyz + 58 1.133138 -0.008057 1 U fxyy 56 0.008043 -1.133134 1 U fxxy + 70 -1.125580 -0.015633 1 U fxzz 73 0.015633 1.125533 1 U fyzz + 141 1.125584 -0.000094 1 U fxxz 146 1.125530 0.000094 1 U fyyz Vector 94 Occ=0.000000D+00 E=-5.710936D-01 - MO Center= -1.2D-06, 2.2D-08, 2.2D-08, r^2= 2.2D+00 + MO Center= -4.9D-09, -5.7D-09, 6.8D-07, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 131 -1.161834 0.005708 1 U fxxz 58 1.160824 0.000115 1 U fxyy - 60 1.160811 -0.003474 1 U fxzz 56 0.002349 -1.159800 1 U fxxy - 141 1.134847 -0.005575 1 U fxxz 68 -1.133859 -0.000112 1 U fxyy - 70 -1.133847 0.003393 1 U fxzz 66 -0.002294 1.132860 1 U fxxy - 63 0.003474 -1.111368 1 U fyzz 136 -1.110345 -0.005708 1 U fyyz + 134 1.150101 -0.073673 1 U fxzz 137 0.041701 1.151685 1 U fyzz + 57 1.150906 -0.057593 1 U fxxz 62 1.150881 -0.057782 1 U fyyz + 130 0.064759 1.131284 1 U fxxy 132 1.132089 -0.048679 1 U fxyy + 144 -1.123386 0.071962 1 U fxzz 147 -0.040733 -1.124933 1 U fyzz + 67 -1.124172 0.056255 1 U fxxz 72 -1.124147 0.056439 1 U fyyz Vector 95 Occ=0.000000D+00 E=-5.710936D-01 - MO Center= -3.8D-07, 1.5D-08, 1.7D-08, r^2= 9.8D-01 + MO Center= 2.9D-08, 5.4D-09, 3.5D-07, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 131 1.348277 0.049217 1 U fxxz 141 -1.316959 -0.048074 1 U fxxz - 130 -1.306842 0.102639 1 U fxxy 140 1.276486 -0.100254 1 U fxxy - 60 -1.264163 -0.047989 1 U fxzz 132 0.119767 1.231800 1 U fxyy - 70 1.234798 0.046874 1 U fxzz 142 -0.116985 -1.203187 1 U fxyy - 137 1.079660 0.032846 1 U fyzz 147 -1.054581 -0.032083 1 U fyzz + 63 1.307054 0.605334 1 U fyzz 60 -0.597188 -1.307054 1 U fxzz + 136 0.605368 -1.284484 1 U fyyz 131 0.597154 1.284484 1 U fxxz + 73 -1.276693 -0.591273 1 U fyzz 70 0.583316 1.276693 1 U fxzz + 146 -0.591306 1.254647 1 U fyyz 141 -0.583283 -1.254647 1 U fxxz + 58 1.229832 0.011321 1 U fxyy 56 -0.011250 -1.229798 1 U fxxy Vector 96 Occ=0.000000D+00 E=-5.710936D-01 - MO Center= -4.0D-07, 5.7D-08, 6.2D-08, r^2= 9.5D-01 + MO Center= -1.3D-08, -5.1D-10, 2.2D-07, r^2= 8.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 57 0.157899 1.339903 1 U fxxz 67 -0.154231 -1.308780 1 U fxxz - 56 -0.003185 -1.310840 1 U fxxy 66 0.003111 1.280392 1 U fxxy - 134 0.149888 1.256179 1 U fxzz 58 1.237421 0.019943 1 U fxyy - 144 -0.146407 -1.227000 1 U fxzz 68 -1.208677 -0.019479 1 U fxyy - 63 0.119897 1.073505 1 U fyzz 73 -0.117112 -1.048570 1 U fyzz + 137 -1.424901 -0.210932 1 U fyzz 134 1.216247 -0.766949 1 U fxzz + 62 -0.198536 1.406044 1 U fyyz 57 1.203851 -0.748092 1 U fxxz + 147 1.391803 0.206032 1 U fyzz 144 -1.187995 0.749134 1 U fxzz + 72 0.193925 -1.373384 1 U fyyz 67 -1.175887 0.730715 1 U fxxz + 132 -1.034374 -0.663486 1 U fxyy 130 0.682343 -1.021978 1 U fxxy Vector 97 Occ=0.000000D+00 E=-5.710936D-01 - MO Center= -4.4D-07, -3.8D-08, -4.7D-08, r^2= 1.3D+00 + MO Center= 3.4D-09, -2.2D-08, 2.8D-07, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 60 -1.407901 0.133029 1 U fxzz 70 1.375198 -0.129939 1 U fxzz - 131 1.313476 -0.115163 1 U fxxz 141 -1.282966 0.112488 1 U fxxz - 132 -0.203039 -1.233711 1 U fxyy 142 0.198322 1.205054 1 U fxyy - 130 1.172059 -0.193350 1 U fxxy 62 0.261778 1.145608 1 U fyyz - 140 -1.144834 0.188859 1 U fxxy 72 -0.255697 -1.118997 1 U fyyz + 58 1.495309 0.011613 1 U fxyy 56 -0.011330 -1.495304 1 U fxxy + 68 -1.460575 -0.011344 1 U fxyy 66 0.011067 1.460571 1 U fxxy + 136 0.754545 1.062208 1 U fyyz 131 0.733248 -1.062208 1 U fxxz + 63 -1.039264 0.754540 1 U fyzz 146 -0.737018 -1.037535 1 U fyyz + 60 -0.733253 1.039264 1 U fxzz 141 -0.716216 1.037535 1 U fxxz Vector 98 Occ=0.000000D+00 E=-5.710936D-01 - MO Center= -4.4D-07, 1.2D-08, -2.5D-08, r^2= 9.8D-01 + MO Center= -5.3D-08, -2.6D-09, 2.1D-07, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 134 0.108524 1.410007 1 U fxzz 144 -0.106003 -1.377255 1 U fxzz - 57 0.110058 1.313904 1 U fxxz 67 -0.107501 -1.283384 1 U fxxz - 58 -1.250249 0.009885 1 U fxyy 68 1.221208 -0.009655 1 U fxyy - 56 0.008943 1.187847 1 U fxxy 136 -1.173469 -0.062985 1 U fyyz - 66 -0.008735 -1.160256 1 U fxxy 146 1.146212 0.061522 1 U fyyz + 132 -0.474501 -1.418969 1 U fxyy 130 1.426052 -0.452671 1 U fxxy + 142 0.463479 1.386009 1 U fxyy 140 -1.392927 0.442157 1 U fxxy + 62 1.243229 0.389823 1 U fyyz 57 -0.782152 1.025542 1 U fxxz + 137 -0.396907 1.221399 1 U fyzz 72 -1.214351 -0.380768 1 U fyyz + 134 -0.760322 1.018459 1 U fxzz 67 0.763984 -1.001720 1 U fxxz Vector 99 Occ=0.000000D+00 E=-5.710936D-01 - MO Center= -4.6D-07, 6.2D-08, 3.0D-08, r^2= 1.5D+00 + MO Center= -1.8D-08, -1.6D-08, 6.3D-07, r^2= 3.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 3.345870 -0.383289 1 U fxyz 143 -3.268151 0.374386 1 U fxyz - 59 -1.834367 -0.407830 1 U fxyz 69 1.791757 0.398356 1 U fxyz - 123 -0.902114 0.103343 1 U fxyz 58 -0.151002 -0.854158 1 U fxyy - 131 0.165269 0.845924 1 U fxxz 136 -0.143855 -0.845924 1 U fyyz - 68 0.147494 0.834317 1 U fxyy 141 -0.161430 -0.826274 1 U fxxz + 59 3.840814 -0.469097 1 U fxyz 69 -3.751598 0.458201 1 U fxyz + 49 -1.035561 0.126478 1 U fxyz 62 0.142819 0.959582 1 U fyyz + 57 -0.092217 -0.965754 1 U fxxz 132 -0.139942 -0.957455 1 U fxyy + 130 -0.962952 0.094606 1 U fxxy 134 0.142331 0.954652 1 U fxzz + 137 0.960825 -0.091730 1 U fyzz 72 -0.139501 -0.937293 1 U fyyz Vector 100 Occ=0.000000D+00 E=-5.710936D-01 - MO Center= -9.4D-07, 9.3D-08, 6.0D-08, r^2= 2.9D+00 + MO Center= -4.5D-09, -3.7D-09, 1.6D-07, r^2= 9.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 3.366562 0.089497 1 U fxyz 69 -3.288363 -0.087419 1 U fxyz - 133 1.791720 -0.566535 1 U fxyz 143 -1.750102 0.553376 1 U fxyz - 49 -0.907693 -0.024130 1 U fxyz 132 0.075797 -0.864074 1 U fxyy - 57 0.090731 -0.857149 1 U fxxz 62 -0.069398 0.855269 1 U fyyz - 142 -0.074036 0.844003 1 U fxyy 67 -0.088624 0.837239 1 U fxxz + 133 3.869353 0.002874 1 U fxyz 143 -3.779475 -0.002807 1 U fxyz + 123 -1.043256 -0.000775 1 U fxyz 136 0.026158 -0.969802 1 U fyyz + 131 0.024819 0.969802 1 U fxxz 58 0.023552 -0.967363 1 U fxyy + 56 0.967314 -0.022115 1 U fxxy 60 -0.026256 0.964875 1 U fxzz + 63 -0.964875 0.024721 1 U fyzz 146 -0.025551 0.947275 1 U fyyz Vector 101 Occ=0.000000D+00 E=-5.322481D-01 - MO Center= 6.3D-07, -4.5D-08, -1.5D-09, r^2= 1.1D+00 + MO Center= 2.2D-08, -3.2D-08, -6.4D-07, r^2= 8.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 -2.934270 0.000000 1 U pz 90 2.393909 -0.050329 1 U py - 89 0.075589 2.269651 1 U px 141 2.217425 0.000000 1 U fxxz - 146 2.217425 0.000000 1 U fyyz 148 2.217425 0.000000 1 U fzzz - 140 -1.809075 0.038034 1 U fxxy 147 -1.809075 0.038034 1 U fyzz - 145 -1.809075 0.038034 1 U fyyy 142 -0.057123 -1.715173 1 U fxyy + 15 0.282396 3.441951 1 U px 16 -3.441951 -0.026456 1 U py + 68 -0.213406 -2.601079 1 U fxyy 70 -0.213406 -2.601079 1 U fxzz + 65 -0.213406 -2.601079 1 U fxxx 66 2.601079 0.019993 1 U fxxy + 73 2.601079 0.019993 1 U fyzz 71 2.601079 0.019993 1 U fyyy + 18 0.120737 1.471593 1 U px 19 -1.471593 -0.011311 1 U py Vector 102 Occ=0.000000D+00 E=-5.322481D-01 - MO Center= 2.1D-06, -3.9D-07, 3.7D-07, r^2= 3.8D+00 + MO Center= -9.6D-10, 5.7D-09, -1.6D-08, r^2= 4.7D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 -0.585290 2.874166 1 U pz 16 0.527257 -2.336709 1 U py - 15 -2.209953 -0.527257 1 U px 67 0.442303 -2.172005 1 U fxxz - 72 0.442303 -2.172005 1 U fyyz 74 0.442303 -2.172005 1 U fzzz - 66 -0.398448 1.765848 1 U fxxy 73 -0.398448 1.765848 1 U fyzz - 71 -0.398448 1.765848 1 U fyyy 68 1.670060 0.398448 1 U fxyy + 90 2.258139 -2.613898 1 U py 89 2.391186 2.474332 1 U px + 140 -1.706473 1.975320 1 U fxxy 147 -1.706473 1.975320 1 U fyzz + 145 -1.706473 1.975320 1 U fyyy 142 -1.807017 -1.869850 1 U fxyy + 144 -1.807017 -1.869850 1 U fxzz 139 -1.807017 -1.869850 1 U fxxx + 93 0.965458 -1.117562 1 U py 92 1.022342 1.057891 1 U px Vector 103 Occ=0.000000D+00 E=-5.322481D-01 - MO Center= 3.5D-06, 9.9D-08, 9.8D-08, r^2= 5.9D+00 + MO Center= 9.8D-08, 1.9D-08, -2.3D-07, r^2= 2.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 -2.905135 0.169529 1 U px 90 -2.579919 0.167364 1 U py - 70 2.195408 -0.128113 1 U fxzz 68 2.195408 -0.128113 1 U fxyy - 65 2.195408 -0.128113 1 U fxxx 91 -2.107097 0.000000 1 U pz - 147 1.949642 -0.126477 1 U fyzz 140 1.949642 -0.126477 1 U fxxy - 145 1.949642 -0.126477 1 U fyyy 17 -0.170820 -1.693701 1 U pz + 91 3.978279 0.000000 1 U pz 146 -3.006381 0.000000 1 U fyyz + 141 -3.006381 0.000000 1 U fxxz 148 -3.006381 0.000000 1 U fzzz + 16 0.272363 -1.993639 1 U py 15 1.984640 -0.272363 1 U px + 94 1.700897 0.000000 1 U pz 73 -0.205824 1.506591 1 U fyzz + 66 -0.205824 1.506591 1 U fxxy 71 -0.205824 1.506591 1 U fyyy Vector 104 Occ=0.000000D+00 E=-5.322481D-01 - MO Center= 3.2D-07, 1.8D-08, 5.4D-08, r^2= 5.8D-01 + MO Center= 6.1D-08, 1.8D-08, -3.1D-06, r^2= 7.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 -0.122861 -2.908485 1 U px 16 0.092269 2.582492 1 U py - 144 0.092846 2.197940 1 U fxzz 142 0.092846 2.197940 1 U fxyy - 139 0.092846 2.197940 1 U fxxx 17 0.211505 2.097329 1 U pz - 73 -0.069728 -1.951587 1 U fyzz 66 -0.069728 -1.951587 1 U fxxy - 71 -0.069728 -1.951587 1 U fyyy 91 -1.701451 0.000000 1 U pz + 17 3.192221 2.374089 1 U pz 67 -2.412358 -1.794097 1 U fxxz + 72 -2.412358 -1.794097 1 U fyyz 74 -2.412358 -1.794097 1 U fzzz + 89 -1.446263 -1.416717 1 U px 90 0.957372 -1.745958 1 U py + 20 1.364821 1.015033 1 U pz 144 1.092939 1.070612 1 U fxzz + 142 1.092939 1.070612 1 U fxyy 139 1.092939 1.070612 1 U fxxx Vector 105 Occ=0.000000D+00 E=-4.384090D-01 - MO Center= -2.5D-09, 2.3D-10, -1.5D-08, r^2= 1.9D-02 + MO Center= 2.2D-07, -3.4D-07, 9.8D-07, r^2= 1.1D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 -17.425355 0.003220 1 U s 79 -11.545272 0.002134 1 U s - 118 5.843778 -0.001080 1 U dzz 116 5.843778 -0.001080 1 U dyy - 113 5.843778 -0.001080 1 U dxx 77 5.749640 -0.001063 1 U s - 107 4.654464 -0.000860 1 U dxx 110 4.654464 -0.000860 1 U dyy - 112 4.654464 -0.000860 1 U dzz 106 2.124584 -0.000393 1 U dzz + 4 -11.230702 13.331434 1 U s 5 -7.440968 8.832821 1 U s + 42 3.766336 -4.470838 1 U dyy 39 3.766336 -4.470838 1 U dxx + 44 3.766336 -4.470838 1 U dzz 3 3.705663 -4.398817 1 U s + 38 2.999818 -3.560942 1 U dzz 36 2.999818 -3.560942 1 U dyy + 33 2.999818 -3.560942 1 U dxx 27 1.369302 -1.625433 1 U dxx Vector 106 Occ=0.000000D+00 E=-4.384090D-01 - MO Center= -1.4D-06, 3.2D-07, 2.3D-07, r^2= 2.6D+01 + MO Center= -3.9D-10, -4.4D-12, -1.3D-10, r^2= 1.5D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 17.106424 3.318623 1 U s 5 11.333962 2.198773 1 U s - 44 -5.736821 -1.112936 1 U dzz 42 -5.736821 -1.112936 1 U dyy - 39 -5.736821 -1.112936 1 U dxx 3 -5.644407 -1.095007 1 U s - 33 -4.569275 -0.886433 1 U dxx 36 -4.569275 -0.886433 1 U dyy - 38 -4.569275 -0.886433 1 U dzz 32 -2.085699 -0.404623 1 U dzz + 78 -17.431460 -0.000236 1 U s 79 -11.549317 -0.000156 1 U s + 116 5.845826 0.000079 1 U dyy 113 5.845826 0.000079 1 U dxx + 118 5.845826 0.000079 1 U dzz 77 5.751655 0.000078 1 U s + 112 4.656095 0.000063 1 U dzz 110 4.656095 0.000063 1 U dyy + 107 4.656095 0.000063 1 U dxx 101 2.125329 0.000029 1 U dxx Vector 107 Occ=0.000000D+00 E=-1.844959D-01 - MO Center= 2.0D-04, 3.5D-09, 1.2D-06, r^2= 3.4D+00 + MO Center= 4.7D-06, -4.9D-10, -4.4D-05, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 16.993370 0.000000 1 U px 91 -16.993370 0.000000 1 U pz - 16 0.000000 -16.993370 1 U py 70 -7.794698 0.000000 1 U fxzz - 68 -7.794698 0.000000 1 U fxyy 65 -7.794698 0.000000 1 U fxxx - 146 7.794698 0.000000 1 U fyyz 73 0.000000 7.794698 1 U fyzz - 141 7.794698 0.000000 1 U fxxz 66 0.000000 7.794698 1 U fxxy + 17 11.367211 -12.576543 1 U pz 89 11.367211 -12.576543 1 U px + 90 12.576543 11.367211 1 U py 72 -5.214032 5.768742 1 U fyyz + 67 -5.214032 5.768742 1 U fxxz 142 -5.214032 5.768742 1 U fxyy + 140 -5.768742 -5.214032 1 U fxxy 144 -5.214032 5.768742 1 U fxzz + 147 -5.768742 -5.214032 1 U fyzz 74 -5.214032 5.768742 1 U fzzz Vector 108 Occ=0.000000D+00 E=-1.844959D-01 - MO Center= 8.1D-08, 6.8D-10, -3.0D-06, r^2= 6.6D-01 + MO Center= -4.8D-05, -9.0D-10, -2.3D-06, r^2= 3.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 7.519898 -15.238955 1 U px 17 7.519898 -15.238955 1 U pz - 90 15.238955 7.519898 1 U py 144 -3.449306 6.989965 1 U fxzz - 142 -3.449306 6.989965 1 U fxyy 139 -3.449306 6.989965 1 U fxxx - 72 -3.449306 6.989965 1 U fyyz 67 -3.449306 6.989965 1 U fxxz - 147 -6.989965 -3.449306 1 U fyzz 140 -6.989965 -3.449306 1 U fxxy + 91 -16.952372 0.000000 1 U pz 15 16.952372 0.000000 1 U px + 16 0.000000 -16.952372 1 U py 146 7.775893 0.000000 1 U fyyz + 141 7.775893 0.000000 1 U fxxz 68 -7.775893 0.000000 1 U fxyy + 66 0.000000 7.775893 1 U fxxy 70 -7.775893 0.000000 1 U fxzz + 73 0.000000 7.775893 1 U fyzz 148 7.775893 0.000000 1 U fzzz Vector 109 Occ=0.000000D+00 E=-1.824065D-01 - MO Center= 2.5D-09, -1.1D-13, 5.2D-08, r^2= 1.4D-06 + MO Center= 4.3D-05, 1.5D-06, 4.6D-05, r^2= 8.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 -78.474447 0.009643 1 U s 77 24.081623 -0.002959 1 U s - 112 21.964688 -0.002699 1 U dzz 110 21.964688 -0.002699 1 U dyy - 107 21.964688 -0.002699 1 U dxx 79 -12.892428 0.001584 1 U s - 113 10.682857 -0.001313 1 U dxx 118 10.682857 -0.001313 1 U dzz - 116 10.682857 -0.001313 1 U dyy 101 4.715480 -0.000579 1 U dxx + 4 -53.196630 57.691345 1 U s 3 16.324565 -17.703868 1 U s + 36 14.889527 -16.147580 1 U dyy 33 14.889527 -16.147580 1 U dxx + 38 14.889527 -16.147580 1 U dzz 5 -8.739580 9.478009 1 U s + 44 7.241746 -7.853619 1 U dzz 39 7.241746 -7.853619 1 U dxx + 42 7.241746 -7.853619 1 U dyy 32 3.196552 -3.466636 1 U dzz Vector 110 Occ=0.000000D+00 E=-1.824065D-01 - MO Center= -1.9D-04, -1.2D-06, 8.8D-06, r^2= 1.9D+01 + MO Center= -2.1D-07, 1.4D-11, 9.2D-08, r^2= 8.3D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -78.377035 -3.908866 1 U s 3 24.051730 1.199522 1 U s - 36 21.937423 1.094076 1 U dyy 38 21.937423 1.094076 1 U dzz - 33 21.937423 1.094076 1 U dxx 5 -12.876424 -0.642181 1 U s - 39 10.669596 0.532120 1 U dxx 44 10.669596 0.532120 1 U dzz - 42 10.669596 0.532120 1 U dyy 27 4.709627 0.234881 1 U dxx + 78 78.474012 -0.045677 1 U s 77 -24.081490 0.014017 1 U s + 110 -21.964567 0.012785 1 U dyy 107 -21.964567 0.012785 1 U dxx + 112 -21.964567 0.012785 1 U dzz 79 12.892356 -0.007504 1 U s + 118 -10.682798 0.006218 1 U dzz 113 -10.682798 0.006218 1 U dxx + 116 -10.682798 0.006218 1 U dyy 106 -4.715454 0.002745 1 U dzz Vector 111 Occ=0.000000D+00 E=-6.075373D-02 - MO Center= -5.9D-06, 5.1D-07, 2.9D-07, r^2= 5.9D+00 + MO Center= 2.4D-09, 5.6D-09, 2.2D-07, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 29.900127 2.595878 1 U px 91 15.429821 0.000000 1 U pz - 16 -2.595878 14.470306 1 U py 70 -13.106353 -1.137871 1 U fxzz - 68 -13.106353 -1.137871 1 U fxyy 65 -13.106353 -1.137871 1 U fxxx - 141 -6.763472 0.000000 1 U fxxz 146 -6.763472 0.000000 1 U fyyz - 148 -6.763472 0.000000 1 U fzzz 66 1.137871 -6.342881 1 U fxxy + 17 14.165966 -20.154956 1 U pz 90 -1.717977 -19.629661 1 U py + 89 5.463695 18.436978 1 U px 72 -6.209477 8.834677 1 U fyyz + 67 -6.209477 8.834677 1 U fxxz 74 -6.209477 8.834677 1 U fzzz + 147 0.753054 8.604421 1 U fyzz 140 0.753054 8.604421 1 U fxxy + 145 0.753054 8.604421 1 U fyyy 144 -2.394944 -8.081623 1 U fxzz Vector 112 Occ=0.000000D+00 E=-6.075373D-02 - MO Center= -8.0D-09, 7.7D-10, 2.2D-08, r^2= 6.2D-01 + MO Center= 5.8D-07, -7.3D-07, -1.2D-09, r^2= 2.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 -16.901107 24.795941 1 U px 17 9.755208 -11.952445 1 U pz - 90 12.843497 7.145899 1 U py 144 7.408392 -10.868996 1 U fxzz - 142 7.408392 -10.868996 1 U fxyy 139 7.408392 -10.868996 1 U fxxx - 67 -4.276075 5.239207 1 U fxxz 72 -4.276075 5.239207 1 U fyyz - 74 -4.276075 5.239207 1 U fzzz 140 -5.629789 -3.132317 1 U fxxy + 91 -24.664432 0.000000 1 U pz 16 15.035346 12.713749 1 U py + 15 -11.950683 -15.035346 1 U px 146 10.811351 0.000000 1 U fyyz + 141 10.811351 0.000000 1 U fxxz 148 10.811351 0.000000 1 U fzzz + 73 -6.590559 -5.572916 1 U fyzz 66 -6.590559 -5.572916 1 U fxxy + 71 -6.590559 -5.572916 1 U fyyy 70 5.238435 6.590559 1 U fxzz Vector 113 Occ=0.000000D+00 E=-6.075373D-02 - MO Center= -1.3D-09, 4.4D-09, -2.4D-09, r^2= 2.2D-02 + MO Center= 3.4D-09, -5.9D-09, 2.1D-07, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 -1.568035 26.151791 1 U py 91 -25.797050 0.000000 1 U pz - 73 0.687329 -11.463316 1 U fyzz 66 0.687329 -11.463316 1 U fxxy - 71 0.687329 -11.463316 1 U fyyy 146 11.307820 0.000000 1 U fyyz - 141 11.307820 0.000000 1 U fxxz 148 11.307820 0.000000 1 U fzzz - 61 0.317336 -5.292549 1 U fyyy 56 0.317336 -5.292549 1 U fxxy + 89 -20.696323 -10.591142 1 U px 90 -21.654834 7.262455 1 U py + 17 13.433868 -11.063692 1 U pz 142 9.071979 4.642497 1 U fxyy + 144 9.071979 4.642497 1 U fxzz 139 9.071978 4.642497 1 U fxxx + 140 9.492130 -3.183408 1 U fxxy 147 9.492130 -3.183408 1 U fyzz + 145 9.492130 -3.183408 1 U fyyy 67 -5.888571 4.849633 1 U fxxz Vector 114 Occ=0.000000D+00 E=-6.075373D-02 - MO Center= -4.0D-08, 4.2D-09, -8.3D-08, r^2= 2.2D+00 + MO Center= -2.5D-07, -5.8D-07, 4.0D-08, r^2= 3.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 19.724052 17.250676 1 U py 17 -18.113214 18.373933 1 U pz - 147 -8.645796 -7.561622 1 U fyzz 140 -8.645796 -7.561622 1 U fxxy - 145 -8.645796 -7.561622 1 U fyyy 72 7.939705 -8.053988 1 U fyyz - 67 7.939705 -8.053988 1 U fxxz 74 7.939705 -8.053988 1 U fzzz - 135 -3.991715 -3.491158 1 U fyyy 130 -3.991715 -3.491158 1 U fxxy + 15 -9.232506 21.358038 1 U px 16 -21.358038 8.129320 1 U py + 91 -17.361826 0.000000 1 U pz 68 4.046955 -9.362033 1 U fxyy + 70 4.046955 -9.362033 1 U fxzz 65 4.046955 -9.362033 1 U fxxx + 66 9.362033 -3.563387 1 U fxxy 73 9.362033 -3.563387 1 U fyzz + 71 9.362033 -3.563387 1 U fyyy 141 7.610343 0.000000 1 U fxxz Vector 115 Occ=0.000000D+00 E= 7.576765D-01 - MO Center= 5.5D-06, 1.3D-08, 2.9D-08, r^2= 1.6D+00 + MO Center= -5.3D-09, 5.5D-10, 3.3D-07, r^2= 3.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.000000 -29.041448 1 U py 91 -29.041448 0.000000 1 U pz - 15 29.041448 0.000000 1 U px 73 0.000000 11.703767 1 U fyzz - 146 11.703767 0.000000 1 U fyyz 66 0.000000 11.703767 1 U fxxy - 141 11.703767 0.000000 1 U fxxz 68 -11.703767 0.000000 1 U fxyy - 70 -11.703767 0.000000 1 U fxzz 71 0.000000 11.703767 1 U fyyy + 90 -25.760634 -13.407156 1 U py 17 -13.407156 25.760634 1 U pz + 89 -13.407156 25.760634 1 U px 140 10.381592 5.403113 1 U fxxy + 147 10.381592 5.403113 1 U fyzz 142 5.403113 -10.381592 1 U fxyy + 144 5.403113 -10.381592 1 U fxzz 67 5.403113 -10.381592 1 U fxxz + 72 5.403113 -10.381592 1 U fyyz 145 10.381592 5.403113 1 U fyyy --------------------------------------------- @@ -15299,27 +15300,27 @@ task sodft energy alpha 21 22 23 24 25 26 27 28 29 30 - beta 2 10 11 2 11 2 2 10 11 2 + beta 2 11 9 2 10 2 2 10 9 2 overlap 0.047 0.000 0.000 0.047 0.000 0.047 0.033 0.000 0.000 0.033 alpha 31 32 33 34 35 36 37 38 39 40 - beta 11 2 2 10 11 2 11 2 2 10 + beta 10 2 2 11 9 2 10 2 2 10 overlap 0.000 0.033 0.012 0.000 0.000 0.012 0.000 0.012 0.003 0.000 alpha 41 42 43 44 45 46 47 48 49 50 - beta 11 2 11 2 9 10 11 9 9 9 + beta 9 2 10 2 9 10 11 9 2 9 overlap 0.000 0.003 0.000 0.003 0.035 0.035 0.035 0.035 0.000 0.035 alpha 51 52 53 54 55 56 57 58 59 60 - beta 10 11 10 11 9 10 11 9 9 9 + beta 10 11 10 11 9 10 11 9 2 9 overlap 0.035 0.035 0.035 0.035 0.015 0.015 0.015 0.015 0.000 0.015 alpha 61 62 63 64 65 66 67 68 69 70 - beta 10 11 10 11 9 10 11 9 9 9 + beta 10 11 10 11 9 10 11 9 11 9 overlap 0.015 0.015 0.015 0.015 0.027 0.027 0.027 0.027 0.000 0.027 @@ -15333,7 +15334,7 @@ task sodft energy = 0.0904 (Exact = 0.0000) - Task times cpu: 91.6s wall: 91.6s + Task times cpu: 24.3s wall: 24.6s NWChem Input Module @@ -15446,42 +15447,42 @@ task sodft energy Atom Charge Shell Charges ----------- ------ ------------------------------------------------------- 1 U 14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 - Time prior to 1st pass: 462.8 + Time prior to 1st pass: 211.0 - Grid_pts file = ./u_sodft_dat.gridpts.0 + Grid_pts file = /home/d3y133/nwchem-releases/nwchem-merge/nwchem-dev/QA/scratchdir/u_sodft_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 68 Max. recs in file = 560267 + Max. records in memory = 18 Max. recs in file = 111194 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 12.26 12258450 - Stack Space remaining (MW): 13.06 13061188 + Heap Space remaining (MW): 16.15 16149700 + Stack Space remaining (MW): 16.34 16337988 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -43.7255075729 -4.37D+01 7.39D-02 7.27D+00 471.4 + d= 0,ls=0.0,diis 1 -43.7255075730 -4.37D+01 7.39D-02 7.27D+00 216.1 7.39D-02 7.27D+00 - d= 0,ls=0.0,diis 2 -44.6116650084 -8.86D-01 6.42D-03 2.88D-02 486.7 + d= 0,ls=0.0,diis 2 -44.6116650086 -8.86D-01 6.42D-03 2.88D-02 226.4 6.42D-03 2.88D-02 - d= 0,ls=0.0,diis 3 -44.6151901029 -3.53D-03 5.72D-04 1.70D-04 502.0 + d= 0,ls=0.0,diis 3 -44.6151901030 -3.53D-03 5.72D-04 1.70D-04 238.3 5.72D-04 1.70D-04 - d= 0,ls=0.0,diis 4 -44.6152268606 -3.68D-05 2.54D-05 6.32D-07 517.4 + d= 0,ls=0.0,diis 4 -44.6152268607 -3.68D-05 2.54D-05 6.32D-07 247.4 2.54D-05 6.32D-07 - d= 0,ls=0.0,diis 5 -44.6152270605 -2.00D-07 1.31D-05 8.46D-09 533.2 + d= 0,ls=0.0,diis 5 -44.6152270605 -2.00D-07 1.31D-05 8.46D-09 256.4 1.31D-05 8.46D-09 - d= 0,ls=0.0,diis 6 -44.6152270619 -1.35D-09 8.08D-07 4.28D-11 549.0 + d= 0,ls=0.0,diis 6 -44.6152270619 -1.35D-09 8.08D-07 4.28D-11 267.8 8.08D-07 4.28D-11 Total DFT energy = -44.615227061863 - One electron energy = -58.805446420615 - Coulomb energy = 17.945914152428 - Exchange-Corr. energy = -3.755694793677 + One electron energy = -58.805446420613 + Coulomb energy = 17.945914152426 + Exchange-Corr. energy = -3.755694793676 Nuclear repulsion energy = 0.000000000000 Numeric. integr. density = 7.999999999999 - Total iterative time = 102.0s + Total iterative time = 67.3s @@ -15489,1141 +15490,1140 @@ task sodft energy ------------------------------------ Vector 2 Occ=1.000000D+00 E=-4.546312D+00 - MO Center= 1.1D-16, 9.6D-19, 1.5D-15, r^2= 6.0D-05 + MO Center= 2.5D-16, -4.9D-17, -1.8D-16, r^2= 1.9D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 76 1.255900 -0.007621 1 U s 75 0.894612 -0.005429 1 U s - 77 0.451251 -0.002738 1 U s + 76 1.251840 0.001835 1 U s 75 0.891719 0.001307 1 U s + 77 0.449792 0.000659 1 U s Vector 3 Occ=1.000000D+00 E=-3.820813D+00 - MO Center= -1.1D-14, 2.8D-16, -1.8D-14, r^2= 9.1D-02 + MO Center= -7.2D-17, -1.4D-16, -6.3D-17, r^2= 5.7D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 -0.429683 0.536365 1 U px 17 -0.429683 0.536365 1 U pz - 90 -0.536365 -0.429683 1 U py 83 0.391458 -0.488650 1 U px - 11 0.391458 -0.488650 1 U pz 84 0.488650 0.391458 1 U py - 144 0.170108 -0.212343 1 U fxzz 142 0.170108 -0.212343 1 U fxyy - 67 0.170108 -0.212343 1 U fxxz 139 0.170108 -0.212343 1 U fxxx + 17 -0.107848 -0.678737 1 U pz 89 -0.107848 -0.678737 1 U px + 90 0.678737 -0.107848 1 U py 11 0.098253 0.618356 1 U pz + 83 0.098253 0.618356 1 U px 84 -0.618356 0.098253 1 U py + 67 0.042696 0.268707 1 U fxxz 72 0.042696 0.268707 1 U fyyz + 74 0.042696 0.268707 1 U fzzz 144 0.042696 0.268707 1 U fxzz Vector 4 Occ=1.000000D+00 E=-3.820813D+00 - MO Center= 3.5D-13, 1.3D-15, 1.3D-15, r^2= 2.3D-01 + MO Center= 2.9D-15, -1.0D-15, -1.1D-14, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ 91 0.687252 0.000000 1 U pz 15 -0.687252 0.000000 1 U px - 16 0.000000 0.687252 1 U py 9 0.626113 0.000000 1 U px - 85 -0.626113 0.000000 1 U pz 10 0.000000 -0.626113 1 U py + 16 0.000000 0.687252 1 U py 85 -0.626113 0.000000 1 U pz + 9 0.626113 0.000000 1 U px 10 0.000000 -0.626113 1 U py 141 -0.272078 0.000000 1 U fxxz 146 -0.272078 0.000000 1 U fyyz 148 -0.272078 0.000000 1 U fzzz 70 0.272078 0.000000 1 U fxzz Vector 5 Occ=1.000000D+00 E=-3.146996D+00 - MO Center= 2.5D-13, 2.2D-13, -2.3D-13, r^2= 4.3D-01 + MO Center= -8.1D-16, 5.2D-15, 5.8D-15, r^2= 2.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 11 0.323776 0.258621 1 U pz 9 -0.253933 0.259685 1 U px - 10 -0.259685 -0.208225 1 U py 14 0.235662 0.188239 1 U pz - 17 0.214875 0.171635 1 U pz 12 -0.184827 0.189013 1 U px - 84 0.195672 -0.165981 1 U py 13 -0.189013 -0.151558 1 U py - 15 -0.168524 0.172341 1 U px 16 -0.172341 -0.138189 1 U py + 10 0.383556 -0.258877 1 U py 9 0.099331 -0.383556 1 U px + 85 0.358208 0.000000 1 U pz 13 0.279174 -0.188425 1 U py + 16 0.254548 -0.171804 1 U py 12 0.072299 -0.279174 1 U px + 15 0.065921 -0.254548 1 U px 88 0.260724 0.000000 1 U pz + 91 0.237726 0.000000 1 U pz 7 0.155084 -0.104672 1 U py Vector 6 Occ=1.000000D+00 E=-3.146996D+00 - MO Center= 5.6D-14, -2.8D-14, 1.8D-14, r^2= 5.4D-02 + MO Center= 1.8D-16, -1.7D-15, 9.5D-15, r^2= 2.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 85 0.412092 0.000000 1 U pz 83 -0.037444 -0.363569 1 U px - 84 -0.334680 0.001269 1 U py 88 0.299944 0.000000 1 U pz - 91 0.273486 0.000000 1 U pz 86 -0.027254 -0.264626 1 U px - 10 -0.049121 -0.250319 1 U py 87 -0.243599 0.000923 1 U py - 89 -0.024850 -0.241284 1 U px 90 -0.222112 0.000842 1 U py + 84 -0.156091 -0.430329 1 U py 11 0.367616 0.185406 1 U pz + 83 0.062713 -0.341497 1 U px 87 -0.113612 -0.313218 1 U py + 90 -0.103590 -0.285589 1 U py 14 0.267572 0.134949 1 U pz + 17 0.243969 0.123045 1 U pz 86 0.045646 -0.248561 1 U px + 89 0.041620 -0.226636 1 U px 81 -0.063113 -0.173996 1 U py Vector 7 Occ=1.000000D+00 E=-3.146996D+00 - MO Center= -1.8D-14, 8.1D-14, 1.1D-13, r^2= 4.7D-01 + MO Center= -4.9D-16, -1.0D-15, 1.5D-14, r^2= 3.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 11 -0.377287 -0.146401 1 U pz 10 -0.322258 -0.172411 1 U py - 9 -0.115439 0.322258 1 U px 14 -0.274611 -0.106559 1 U pz - 17 -0.250388 -0.097159 1 U pz 13 -0.234558 -0.125491 1 U py - 83 0.201376 0.148117 1 U px 12 -0.084023 0.234558 1 U px - 16 -0.213868 -0.114421 1 U py 15 -0.076612 0.213868 1 U px + 85 -0.457944 0.000000 1 U pz 9 -0.289823 -0.306945 1 U px + 10 0.306945 0.168121 1 U py 88 -0.333317 0.000000 1 U pz + 12 -0.210950 -0.223412 1 U px 91 -0.303916 0.000000 1 U pz + 15 -0.192342 -0.203705 1 U px 13 0.223412 0.122368 1 U py + 16 0.203705 0.111574 1 U py 82 -0.185161 0.000000 1 U pz Vector 8 Occ=1.000000D+00 E=-3.146996D+00 - MO Center= 1.0D-13, 2.9D-14, 1.7D-14, r^2= 1.2D-01 + MO Center= -1.8D-16, 3.8D-16, 4.7D-16, r^2= 8.9D-03 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 85 -0.407008 0.000000 1 U pz 84 -0.360595 0.044548 1 U py - 83 0.007997 -0.340308 1 U px 88 -0.296244 0.000000 1 U pz - 91 -0.270112 0.000000 1 U pz 87 -0.262461 0.032425 1 U py - 9 -0.242525 0.065680 1 U px 86 0.005821 -0.247695 1 U px - 90 -0.239310 0.029565 1 U py 89 0.005307 -0.225846 1 U px + 83 0.287302 0.364205 1 U px 11 0.066763 -0.404458 1 U pz + 84 -0.040253 -0.354066 1 U py 86 0.209115 0.265089 1 U px + 89 0.190669 0.241706 1 U px 14 0.048594 -0.294388 1 U pz + 17 0.044308 -0.268420 1 U pz 87 -0.029299 -0.257709 1 U py + 90 -0.026714 -0.234977 1 U py 80 0.116166 0.147260 1 U px Vector 9 Occ=0.000000D+00 E=-2.589941D+00 - MO Center= -2.2D-13, 2.6D-14, 1.9D-14, r^2= 1.7D-01 + MO Center= -3.5D-15, -2.6D-15, 4.5D-15, r^2= 2.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 -1.525301 0.319388 1 U fxyz 46 0.189796 1.024715 1 U fxxy - 47 -0.012706 -0.910535 1 U fxxz 123 0.048867 -0.876601 1 U fxyz - 52 0.153933 0.808382 1 U fyyz 48 0.777060 -0.189796 1 U fxyy - 124 0.003054 0.716946 1 U fxzz 53 0.075170 -0.613600 1 U fyzz - 127 0.580741 -0.191357 1 U fyzz 121 0.514058 -0.163493 1 U fxxz + 49 1.683183 0.376600 1 U fxyz 127 -0.320123 -0.942108 1 U fyzz + 124 -0.712804 -0.674349 1 U fxzz 122 0.043246 0.828726 1 U fxyy + 120 0.740170 0.370482 1 U fxxy 52 0.718922 -0.268664 1 U fyyz + 47 0.522262 0.534333 1 U fxxz 123 0.592933 0.043709 1 U fxyz + 54 -0.413728 -0.088556 1 U fzzz 50 0.313762 -0.165762 1 U fxzz Vector 10 Occ=0.000000D+00 E=-2.589941D+00 - MO Center= -6.5D-14, -3.6D-15, -2.2D-14, r^2= 8.8D-02 + MO Center= -1.3D-15, -1.5D-15, 2.7D-15, r^2= 1.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 -1.421309 0.619881 1 U fxyz 120 -0.437310 -0.951255 1 U fxxy - 121 0.514847 0.747493 1 U fxxz 49 -0.548586 -0.688872 1 U fxyz - 126 -0.340277 -0.747493 1 U fyyz 122 0.747629 -0.296088 1 U fxyy - 50 0.411381 0.583259 1 U fxzz 127 0.412781 0.459784 1 U fyzz - 53 -0.583259 0.178621 1 U fyzz 47 -0.518541 0.160282 1 U fxxz + 123 -1.692251 0.039456 1 U fxyz 53 -0.494392 0.859565 1 U fyzz + 50 -0.855205 0.494392 1 U fxzz 46 0.808003 -0.265900 1 U fxxy + 48 0.162792 -0.808003 1 U fxyy 121 -0.657317 0.389855 1 U fxxz + 126 -0.628761 -0.389855 1 U fyyz 49 0.590649 0.075974 1 U fxyz + 128 0.428692 0.000000 1 U fzzz 124 -0.264444 -0.225641 1 U fxzz Vector 11 Occ=0.000000D+00 E=-2.589941D+00 - MO Center= -1.6D-13, 8.1D-15, 9.5D-16, r^2= 1.8D-01 + MO Center= -1.6D-15, 3.2D-16, 2.7D-15, r^2= 8.7D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 53 -0.007012 1.117293 1 U fyzz 126 -1.116960 0.023748 1 U fyyz - 48 1.109525 -0.099293 1 U fxyy 50 -1.110523 0.007012 1 U fxzz - 46 0.099293 0.552571 1 U fxxy 51 -0.030760 -0.556621 1 U fyyy - 128 0.556954 0.000000 1 U fzzz 121 -0.553902 -0.023748 1 U fxxz - 123 -0.082556 -0.546134 1 U fxyz + 120 -0.838190 0.715663 1 U fxxy 122 -0.655534 -0.862128 1 U fxyy + 47 0.739106 0.746326 1 U fxxz 52 -0.558719 -0.818141 1 U fyyz + 124 -0.435543 -0.326259 1 U fxzz 119 0.363692 0.396129 1 U fxxx + 125 0.420067 -0.303563 1 U fyyy 127 -0.422012 0.195027 1 U fyzz + 49 0.306210 -0.278599 1 U fxyz 121 -0.140936 -0.367740 1 U fxxz Vector 12 Occ=0.000000D+00 E=-2.589941D+00 - MO Center= -1.2D-14, -7.3D-15, -2.4D-15, r^2= 1.5D-02 + MO Center= -1.3D-15, -3.0D-15, 1.6D-15, r^2= 1.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 52 0.127399 1.112095 1 U fyyz 127 1.107390 -0.156966 1 U fyzz - 122 0.054948 1.113360 1 U fxyy 124 -0.143648 -1.099244 1 U fxzz - 120 0.561701 0.020206 1 U fxxy 125 -0.556364 0.045587 1 U fyyy - 54 -0.075153 -0.551658 1 U fzzz 47 0.098061 0.542881 1 U fxxz - 49 0.548851 0.003957 1 U fxyz + 126 -0.251084 -1.029059 1 U fyyz 48 0.234599 1.025835 1 U fxyy + 46 -1.025835 0.186296 1 U fxxy 121 0.106174 1.029059 1 U fxxz + 53 -0.515335 0.177966 1 U fyzz 51 0.513723 -0.121421 1 U fyyy + 123 -0.518559 0.049542 1 U fxyz 45 -0.073117 -0.513723 1 U fxxx + 50 -0.015247 0.515335 1 U fxzz 47 0.194335 0.368982 1 U fxxz Vector 13 Occ=0.000000D+00 E=-2.589941D+00 - MO Center= -2.6D-13, 2.8D-14, 1.2D-14, r^2= 2.3D-01 + MO Center= 5.9D-16, -2.7D-16, 1.2D-14, r^2= 2.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 -1.742561 0.095046 1 U fxyz 121 -0.947393 0.112019 1 U fxxz - 46 -0.031578 -0.947887 1 U fxxy 127 0.744174 -0.031808 1 U fyzz - 52 -0.001415 0.742568 1 U fyyz 50 -0.711435 0.076120 1 U fxzz - 48 -0.710026 0.031578 1 U fxyy 120 -0.537632 0.102838 1 U fxxy - 47 0.030054 -0.531209 1 U fxxz 122 -0.093292 -0.467178 1 U fxyy + 49 1.611315 -0.631939 1 U fxyz 127 -0.166786 1.116036 1 U fyzz + 124 0.689960 -0.847804 1 U fxzz 52 -0.893875 -0.207198 1 U fyyz + 47 -0.460623 0.717962 1 U fxxz 122 -0.023474 0.726567 1 U fxyy + 120 0.556312 -0.428025 1 U fxxy 54 0.451499 -0.170255 1 U fzzz + 125 -0.129842 -0.229337 1 U fyyy 119 -0.222162 0.040412 1 U fxxx Vector 14 Occ=0.000000D+00 E=-2.589941D+00 - MO Center= -3.0D-14, -6.9D-16, -9.6D-16, r^2= 3.3D-02 + MO Center= -5.0D-16, 5.4D-16, 2.6D-15, r^2= 1.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 -0.151655 -1.745678 1 U fxyz 47 0.019104 0.952153 1 U fxxz - 120 -0.937923 0.097374 1 U fxxy 53 -0.072833 -0.743876 1 U fyzz - 126 0.738118 -0.106255 1 U fyyz 124 -0.022176 -0.715560 1 U fxzz - 122 -0.065182 -0.701997 1 U fxyy 46 -0.027432 0.547949 1 U fxxy - 121 -0.524920 0.106255 1 U fxxz 48 0.476883 0.027432 1 U fxyy + 123 -1.737665 0.028807 1 U fxyz 50 0.963503 0.537661 1 U fxzz + 53 -0.537661 -0.954701 1 U fyzz 126 0.722728 -0.475320 1 U fyyz + 121 0.715926 0.475320 1 U fxxz 48 -0.267583 -0.724684 1 U fxyy + 46 0.724684 0.211968 1 U fxxy 128 -0.479551 0.000000 1 U fzzz + 51 -0.062341 0.247578 1 U fyyy 45 -0.231974 0.062341 1 U fxxx Vector 15 Occ=0.000000D+00 E=-2.318581D+00 - MO Center= -1.1D-13, 1.2D-14, 1.2D-15, r^2= 5.6D-02 + MO Center= -5.0D-16, -5.2D-16, 1.3D-15, r^2= 2.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 0.574184 1.617283 1 U fxyz 121 -1.051454 0.220374 1 U fxxz - 120 0.950729 -0.297942 1 U fxxy 49 -0.795757 -0.027722 1 U fxyz - 127 -0.762344 0.149428 1 U fyzz 124 -0.130010 -0.707585 1 U fxzz - 126 0.638380 -0.220374 1 U fyyz 122 -0.311804 -0.552851 1 U fxyy - 46 0.222581 0.438145 1 U fxxy 119 0.147271 0.420145 1 U fxxx + 49 -0.577641 -1.645666 1 U fxyz 127 0.394316 -1.139991 1 U fyzz + 124 0.727737 -0.875587 1 U fxzz 120 -0.512792 0.690456 1 U fxxy + 122 -0.132377 0.801613 1 U fxyy 52 -0.317158 -0.683136 1 U fyyz + 47 -0.095096 -0.586766 1 U fxxz 54 0.137418 0.423301 1 U fzzz + 123 0.238769 0.050877 1 U fxyz 119 -0.198453 0.024658 1 U fxxx Vector 16 Occ=0.000000D+00 E=-2.318581D+00 - MO Center= -4.7D-13, 1.4D-14, 3.0D-14, r^2= 2.3D-01 + MO Center= -2.0D-15, -1.8D-15, 4.5D-15, r^2= 1.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 -1.702131 0.084850 1 U fxyz 47 0.187926 1.046353 1 U fxxz - 46 -0.087613 -1.015940 1 U fxxy 123 -0.321343 -0.719361 1 U fxyz - 53 0.143623 0.755760 1 U fyzz 50 0.694158 -0.143623 1 U fxzz - 52 -0.044159 -0.675228 1 U fyyz 48 0.656259 0.073059 1 U fxyy - 120 0.491134 0.042773 1 U fxxy 45 -0.450139 0.023521 1 U fxxx + 123 1.882450 0.034126 1 U fxyz 50 -0.747240 0.880428 1 U fxzz + 53 -0.880428 0.625439 1 U fyzz 46 0.566116 -0.675802 1 U fxxy + 48 0.692865 -0.375109 1 U fxyy 121 0.730177 0.060797 1 U fxxz + 126 0.642502 -0.060797 1 U fyyz 128 -0.457560 0.000000 1 U fzzz + 49 0.136248 0.235782 1 U fxyz 45 0.018125 -0.168440 1 U fxxx Vector 17 Occ=0.000000D+00 E=-2.318581D+00 - MO Center= -1.2D-13, -4.4D-15, -2.6D-14, r^2= 7.6D-02 + MO Center= -2.7D-15, -2.6D-15, 1.4D-14, r^2= 2.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 126 -1.082084 0.128017 1 U fyyz 122 0.214016 0.968565 1 U fxyy - 53 -0.125775 -0.864467 1 U fyzz 49 -0.791709 0.087461 1 U fxyz - 50 0.708012 0.125775 1 U fxzz 124 -0.061511 -0.714986 1 U fxzz - 127 -0.687292 -0.050154 1 U fyzz 120 -0.572711 0.170285 1 U fxxy - 128 0.524160 0.000000 1 U fzzz 121 -0.490395 -0.128017 1 U fxxz + 49 -0.071707 -1.284064 1 U fxyz 47 -1.218621 -0.408439 1 U fxxz + 52 1.205525 -0.278404 1 U fyyz 122 -0.396272 -0.640023 1 U fxyy + 124 -0.576589 -0.444292 1 U fxzz 120 0.675877 0.245760 1 U fxxy + 127 0.242551 0.563493 1 U fyzz 119 0.324287 0.361439 1 U fxxx + 125 -0.306143 -0.269751 1 U fyyy 54 0.004365 0.228948 1 U fzzz Vector 18 Occ=0.000000D+00 E=-2.318581D+00 - MO Center= -9.1D-14, -3.9D-14, 8.0D-14, r^2= 2.7D-01 + MO Center= -2.4D-15, -1.5D-15, 4.4D-15, r^2= 1.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 52 -1.011797 -0.343318 1 U fyyz 48 0.408438 -0.909142 1 U fxyy - 127 0.307892 -0.817088 1 U fyzz 123 0.765323 0.252189 1 U fxyz - 50 -0.216082 0.694822 1 U fxzz 124 -0.715017 -0.026781 1 U fxzz - 53 -0.694822 -0.099751 1 U fyzz 46 -0.526481 -0.282343 1 U fxxy - 54 0.510702 0.111558 1 U fzzz 47 -0.520308 0.008644 1 U fxxz + 126 0.449920 -1.029514 1 U fyyz 48 -0.929034 -0.529263 1 U fxyy + 121 0.193789 1.029514 1 U fxxz 123 1.021672 0.092707 1 U fxyz + 46 -0.018427 0.975388 1 U fxxy 53 0.518678 0.403567 1 U fyzz + 50 -0.240143 -0.518678 1 U fxzz 45 0.389726 0.349314 1 U fxxx + 51 -0.166750 -0.459652 1 U fyyy 128 -0.214570 0.000000 1 U fzzz Vector 19 Occ=0.000000D+00 E=-2.318581D+00 - MO Center= -2.0D-13, 8.4D-14, 5.3D-14, r^2= 2.5D-01 + MO Center= -7.0D-16, -1.3D-15, 4.2D-15, r^2= 6.8D-02 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 48 0.346807 0.968141 1 U fxyy 52 -0.830919 0.447643 1 U fyyz - 124 -0.786708 0.261657 1 U fxzz 50 -0.270623 -0.688908 1 U fxzz - 53 0.688908 -0.244874 1 U fyzz 123 -0.649718 0.298372 1 U fxyz - 127 -0.380353 -0.594923 1 U fyzz 46 0.643282 -0.197621 1 U fxxy - 47 -0.550712 0.194367 1 U fxxz 54 0.460544 -0.214003 1 U fzzz + 120 -1.160358 -0.438599 1 U fxxy 122 -0.668585 0.994798 1 U fxyy + 52 0.346713 0.732822 1 U fyyz 47 -0.757199 -0.219697 1 U fxxz + 125 0.575873 0.107291 1 U fyyy 127 -0.567262 0.116727 1 U fyzz + 49 0.331121 -0.459972 1 U fxyz 124 -0.527213 -0.054137 1 U fxzz + 119 0.398600 -0.313554 1 U fxxx 121 -0.215429 -0.232340 1 U fxxz Vector 20 Occ=0.000000D+00 E=-2.318581D+00 - MO Center= -1.3D-13, 6.0D-15, -2.4D-15, r^2= 8.8D-02 + MO Center= -2.1D-16, -1.1D-15, -2.8D-15, r^2= 1.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 122 0.098702 1.034105 1 U fxyy 126 0.924617 0.058231 1 U fyyz - 50 -0.820312 0.094326 1 U fxzz 124 -0.049319 -0.744417 1 U fxzz - 127 -0.729665 0.074063 1 U fyzz 49 -0.718193 0.009771 1 U fxyz - 53 -0.094326 0.694103 1 U fyzz 120 -0.675009 0.093817 1 U fxxy - 121 0.589799 -0.058231 1 U fxxz 128 -0.504805 0.000000 1 U fzzz + 46 0.295932 -1.026276 1 U fxxy 48 1.003433 -0.013219 1 U fxyy + 126 -0.264057 -0.967331 1 U fyyz 121 -0.244981 0.967331 1 U fxxz + 50 0.267823 -0.658180 1 U fxzz 53 0.658180 -0.241214 1 U fyzz + 123 0.618302 -0.045685 1 U fxyz 51 -0.318037 0.422497 1 U fyyy + 45 -0.423752 0.223800 1 U fxxx 47 -0.128832 -0.314321 1 U fxxz Vector 21 Occ=0.000000D+00 E=-2.318581D+00 - MO Center= -1.3D-13, 8.2D-15, 8.2D-15, r^2= 7.3D-02 + MO Center= 1.4D-16, 3.3D-16, 1.3D-14, r^2= 1.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 123 -0.149245 1.595648 1 U fxyz 121 -1.113329 -0.011316 1 U fxxz - 120 -1.092785 0.014921 1 U fxxy 49 0.921930 -0.109683 1 U fxyz - 127 0.707933 0.041656 1 U fyzz 124 -0.039530 0.690876 1 U fxzz - 126 0.678643 0.011316 1 U fyyz 122 -0.039921 0.631820 1 U fxyy - 48 0.454224 -0.036665 1 U fxyy 119 0.026484 -0.440899 1 U fxxx + 49 -1.370711 1.242764 1 U fxyz 124 0.075846 -1.107890 1 U fxzz + 127 -0.090969 1.091493 1 U fyzz 47 0.697228 -0.422534 1 U fxxz + 122 -0.096879 0.802882 1 U fxyy 52 0.470111 -0.594386 1 U fyyz + 120 -0.117526 -0.718261 1 U fxxy 54 -0.389113 0.338973 1 U fzzz Vector 22 Occ=0.000000D+00 E=-2.318581D+00 - MO Center= -3.8D-13, 3.8D-14, 2.8D-14, r^2= 2.1D-01 + MO Center= 1.1D-16, -9.2D-17, 6.8D-15, r^2= 1.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 49 1.618995 0.061285 1 U fxyz 47 0.133585 -1.112849 1 U fxxz - 46 0.155653 -1.065486 1 U fxxy 123 0.227539 -0.905195 1 U fxyz - 53 -0.048403 0.708812 1 U fyzz 50 0.693757 0.048403 1 U fxzz - 52 -0.078431 0.683513 1 U fyyz 48 0.612889 0.041884 1 U fxyy - 122 0.095070 -0.449044 1 U fxyy 45 -0.435549 -0.030095 1 U fxxx + 123 -1.866210 -0.083231 1 U fxyz 53 0.765098 0.825206 1 U fyzz + 50 -0.766287 -0.765098 1 U fxzz 121 0.807902 -0.168007 1 U fxxz + 126 0.783591 0.168007 1 U fyyz 48 0.490314 0.538173 1 U fxyy + 46 -0.394932 -0.531930 1 U fxxy 128 -0.530498 0.000000 1 U fzzz + 51 -0.123389 -0.097759 1 U fyyy Vector 23 Occ=0.000000D+00 E=-1.953129D+00 - MO Center= -1.8D-13, 1.1D-13, 4.8D-14, r^2= 3.0D-01 + MO Center= 2.5D-16, 6.5D-17, 7.5D-15, r^2= 3.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 -0.014466 -0.454853 1 U dyz 29 0.019916 -0.431041 1 U dxz - 99 -0.010878 -0.342031 1 U dyz 23 0.014976 -0.324126 1 U dxz - 28 -0.016811 0.323222 1 U dxy 102 0.316245 0.010080 1 U dxy - 30 0.259358 0.000782 1 U dyy 101 0.009999 -0.249095 1 U dxx - 22 -0.012641 0.243050 1 U dxy 96 0.237803 0.007580 1 U dxy + 28 -0.159388 0.462556 1 U dxy 103 0.399202 -0.246749 1 U dxz + 105 0.406137 -0.063354 1 U dyz 22 -0.119854 0.347823 1 U dxy + 97 0.300184 -0.185545 1 U dxz 99 0.305399 -0.047640 1 U dyz + 27 -0.287252 0.029120 1 U dxx 30 0.175303 0.188508 1 U dyy + 32 0.111949 -0.217628 1 U dzz 21 -0.216002 0.021897 1 U dxx Vector 24 Occ=0.000000D+00 E=-1.953129D+00 - MO Center= -5.8D-13, 1.3D-13, -1.8D-13, r^2= 5.3D-01 + MO Center= 1.0D-15, 6.5D-16, 2.6D-14, r^2= 3.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 -0.450353 -0.074822 1 U dyz 103 0.428485 0.037502 1 U dxz - 25 -0.338647 -0.056263 1 U dyz 102 -0.323420 -0.026307 1 U dxy - 97 0.322203 0.028200 1 U dxz 28 -0.031931 0.313517 1 U dxy - 104 0.033710 -0.257924 1 U dyy 27 -0.247334 -0.023144 1 U dxx - 96 -0.243199 -0.019782 1 U dxy 22 -0.024011 0.235752 1 U dxy + 29 -0.470915 0.181520 1 U dxz 31 -0.179229 0.459586 1 U dyz + 23 -0.354109 0.136496 1 U dxz 25 -0.134773 0.345590 1 U dyz + 102 -0.360749 -0.011329 1 U dxy 106 0.310167 -0.000764 1 U dzz + 96 -0.271269 -0.008519 1 U dxy 101 -0.160748 0.180757 1 U dxx + 104 -0.149419 -0.179993 1 U dyy 100 0.233233 -0.000574 1 U dzz Vector 25 Occ=0.000000D+00 E=-1.953129D+00 - MO Center= -1.7D-13, -3.3D-14, -3.6D-15, r^2= 2.6D-01 + MO Center= 2.5D-15, 1.5D-15, 3.5D-16, r^2= 2.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 -0.008800 -0.446127 1 U dyz 102 -0.414357 -0.018498 1 U dxy - 29 -0.013992 0.395452 1 U dxz 99 -0.006617 -0.335470 1 U dyz - 96 -0.311580 -0.013910 1 U dxy 23 -0.010521 0.297364 1 U dxz - 101 -0.010830 0.269936 1 U dxx 103 -0.241628 -0.022071 1 U dxz - 32 -0.229252 -0.004423 1 U dzz 30 0.216876 -0.013224 1 U dyy + 105 -0.466216 -0.180832 1 U dyz 103 0.234799 0.379338 1 U dxz + 28 0.086877 0.415631 1 U dxy 99 -0.350576 -0.135978 1 U dyz + 97 0.176559 0.285247 1 U dxz 22 0.065328 0.312538 1 U dxy + 32 0.017989 0.281851 1 U dzz 30 0.198821 -0.184364 1 U dyy + 27 -0.216810 -0.097487 1 U dxx 26 0.013527 0.211941 1 U dzz Vector 26 Occ=0.000000D+00 E=-1.953129D+00 - MO Center= -1.3D-12, 5.8D-14, 2.0D-14, r^2= 5.5D-01 + MO Center= 4.8D-16, 7.7D-16, 2.8D-14, r^2= 2.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 0.443853 -0.027442 1 U dyz 28 0.052170 0.412632 1 U dxy - 103 0.394367 -0.046044 1 U dxz 25 0.333760 -0.020636 1 U dyz - 22 0.039230 0.310283 1 U dxy 97 0.296548 -0.034623 1 U dxz - 27 -0.269000 0.032738 1 U dxx 29 0.041590 0.238455 1 U dxz - 106 -0.023011 -0.227436 1 U dzz 104 0.004432 0.216417 1 U dyy + 102 -0.537498 -0.020892 1 U dxy 31 -0.266827 -0.323186 1 U dyz + 29 0.302294 0.270671 1 U dxz 96 -0.404177 -0.015710 1 U dxy + 25 -0.200643 -0.243023 1 U dyz 23 0.227313 0.203534 1 U dxz + 104 0.114693 -0.268108 1 U dyy 101 0.093801 0.269390 1 U dxx + 98 0.086244 -0.201607 1 U dyy 95 0.070535 0.202570 1 U dxx Vector 27 Occ=0.000000D+00 E=-1.845292D+00 - MO Center= -2.6D-13, -9.9D-14, 1.9D-13, r^2= 1.2D-01 + MO Center= 8.0D-15, 2.6D-14, 5.1D-14, r^2= 6.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 28 0.041392 -0.492445 1 U dxy 105 -0.011007 -0.485853 1 U dyz - 29 -0.023945 0.470442 1 U dxz 101 -0.001079 -0.319313 1 U dxx - 22 0.023432 -0.278769 1 U dxy 99 -0.006231 -0.275038 1 U dyz - 23 -0.013555 0.266313 1 U dxz 103 0.248440 0.022610 1 U dxz - 31 -0.194959 -0.011588 1 U dyz 104 0.007258 0.181571 1 U dyy + 28 -0.238072 -0.587314 1 U dxy 27 -0.392085 -0.043665 1 U dxx + 103 -0.196856 -0.325403 1 U dxz 22 -0.134771 -0.332474 1 U dxy + 30 0.215554 -0.152239 1 U dyy 32 0.176530 0.195904 1 U dzz + 21 -0.221956 -0.024719 1 U dxx 97 -0.111439 -0.184208 1 U dxz + 105 0.066405 -0.156205 1 U dyz Vector 28 Occ=0.000000D+00 E=-1.845292D+00 - MO Center= -1.3D-12, -2.6D-13, 2.1D-13, r^2= 6.7D-01 + MO Center= 4.6D-15, 2.4D-15, 2.2D-14, r^2= 3.0D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 102 -0.500910 -0.004619 1 U dxy 31 0.487228 0.057142 1 U dyz - 103 0.463609 0.018517 1 U dxz 27 0.313991 0.030583 1 U dxx - 96 -0.283561 -0.002615 1 U dxy 25 0.275816 0.032348 1 U dyz - 97 0.262446 0.010482 1 U dxz 29 0.000630 -0.252791 1 U dxz - 105 0.007354 -0.194286 1 U dyz 30 -0.179329 -0.025002 1 U dyy + 102 -0.608736 0.024344 1 U dxy 29 0.364554 -0.322973 1 U dxz + 31 0.324828 -0.281754 1 U dyz 96 -0.344601 0.013781 1 U dxy + 106 0.323154 0.000927 1 U dzz 23 0.206371 -0.182832 1 U dxz + 25 0.183882 -0.159498 1 U dyz 101 -0.194449 -0.142882 1 U dxx + 104 -0.128705 0.141954 1 U dyy 100 0.182935 0.000525 1 U dzz Vector 29 Occ=0.000000D+00 E=-1.845292D+00 - MO Center= -1.4D-12, -2.6D-13, -2.3D-13, r^2= 8.5D-01 + MO Center= 3.3D-15, -6.6D-16, 2.6D-14, r^2= 1.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 0.002726 -0.433563 1 U dyz 32 0.408335 -0.001359 1 U dzz - 30 -0.407596 -0.023913 1 U dyy 28 -0.045099 0.381630 1 U dxy - 103 -0.383107 0.005443 1 U dxz 99 0.001543 -0.245437 1 U dyz - 26 0.231155 -0.000769 1 U dzz 24 -0.230737 -0.013537 1 U dyy - 22 -0.025530 0.216038 1 U dxy 97 -0.216874 0.003081 1 U dxz + 105 0.589189 -0.011983 1 U dyz 103 0.364611 0.400971 1 U dxz + 30 0.112513 -0.323221 1 U dyy 99 0.333535 -0.006783 1 U dyz + 97 0.206404 0.226987 1 U dxz 28 -0.057254 -0.237009 1 U dxy + 27 0.063801 0.229112 1 U dxx 32 -0.176314 0.094109 1 U dzz + 24 0.063693 -0.182973 1 U dyy 31 -0.140970 0.062999 1 U dyz Vector 30 Occ=0.000000D+00 E=-1.845292D+00 - MO Center= -5.0D-13, -2.7D-13, 5.7D-13, r^2= 2.6D-01 + MO Center= 1.2D-14, -2.1D-14, 6.8D-14, r^2= 3.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 0.415647 -0.129571 1 U dyz 104 -0.142535 -0.383521 1 U dyy - 106 0.118568 0.390249 1 U dzz 102 0.351395 -0.155498 1 U dxy - 29 0.107564 0.364852 1 U dxz 25 0.235295 -0.073349 1 U dyz - 98 -0.080688 -0.217108 1 U dyy 100 0.067120 0.220917 1 U dzz - 96 0.198922 -0.088026 1 U dxy 23 0.060891 0.206540 1 U dxz + 29 0.066037 0.521258 1 U dxz 31 -0.499775 0.031836 1 U dyz + 101 -0.096208 -0.349457 1 U dxx 104 0.079108 0.338716 1 U dyy + 23 0.037383 0.295080 1 U dxz 25 -0.282919 0.018022 1 U dyz + 103 -0.105992 -0.233627 1 U dxz 102 -0.177656 0.126380 1 U dxy + 95 -0.054463 -0.197825 1 U dxx 98 0.044782 0.191744 1 U dyy Vector 31 Occ=0.000000D+00 E=-1.845292D+00 - MO Center= -2.3D-14, 3.1D-15, 7.0D-15, r^2= 1.2D-02 + MO Center= -1.0D-14, 1.3D-14, 3.7D-14, r^2= 4.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 105 0.004352 0.500926 1 U dyz 103 -0.415787 0.032461 1 U dxz - 28 0.003461 0.395992 1 U dxy 102 -0.361836 0.031887 1 U dxy - 101 -0.017303 -0.347830 1 U dxx 29 0.002720 0.333825 1 U dxz - 99 0.002463 0.283570 1 U dyz 97 -0.235373 0.018376 1 U dxz - 22 0.001959 0.224168 1 U dxy 96 -0.204832 0.018051 1 U dxy + 105 0.002424 -0.566757 1 U dyz 28 0.382412 -0.312649 1 U dxy + 103 0.029079 0.460419 1 U dxz 32 0.268839 -0.228997 1 U dzz + 99 0.001372 -0.320836 1 U dyz 22 0.216480 -0.176988 1 U dxy + 97 0.016461 0.260640 1 U dxz 30 -0.127054 0.189994 1 U dyy + 26 0.152188 -0.129634 1 U dzz Vector 32 Occ=0.000000D+00 E=-1.845292D+00 - MO Center= -3.8D-12, 2.6D-14, 3.4D-15, r^2= 7.7D-01 + MO Center= 4.2D-15, -2.6D-15, 6.5D-14, r^2= 2.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 31 -0.494258 0.017955 1 U dyz 29 -0.014035 0.411837 1 U dxz - 102 0.391551 -0.013645 1 U dxy 28 -0.016380 0.368038 1 U dxy - 27 0.352276 0.002103 1 U dxx 103 0.336514 -0.012173 1 U dxz - 25 -0.279796 0.010164 1 U dyz 23 -0.007945 0.233138 1 U dxz - 96 0.221654 -0.007724 1 U dxy 22 -0.009272 0.208344 1 U dxy + 102 -0.543707 0.033422 1 U dxy 31 0.270513 0.411535 1 U dyz + 29 -0.319726 -0.266818 1 U dxz 106 -0.365630 0.001847 1 U dzz + 96 -0.307788 0.018920 1 U dxy 25 0.153135 0.232967 1 U dyz + 104 0.222479 0.136597 1 U dyy 23 -0.180994 -0.151044 1 U dxz + 100 -0.206981 0.001046 1 U dzz 101 0.143152 -0.138444 1 U dxx Vector 33 Occ=0.000000D+00 E=-1.690996D+00 - MO Center= -1.2D-11, 3.2D-13, -3.9D-12, r^2= 2.3D-01 + MO Center= 5.2D-14, 5.9D-14, 2.4D-12, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 76 -0.855624 0.005550 1 U s 75 -0.748882 0.004857 1 U s - 77 -0.564249 0.003660 1 U s 101 0.476365 -0.003090 1 U dxx - 106 0.476365 -0.003090 1 U dzz 104 0.476365 -0.003090 1 U dyy - 78 -0.435747 0.002826 1 U s 2 -0.278810 -0.022738 1 U s - 110 0.258291 -0.001675 1 U dyy 112 0.258291 -0.001675 1 U dzz + 2 0.767471 -0.470493 1 U s 1 0.671726 -0.411797 1 U s + 3 0.506116 -0.310271 1 U s 27 -0.427286 0.261945 1 U dxx + 32 -0.427286 0.261945 1 U dzz 30 -0.427286 0.261945 1 U dyy + 4 0.390853 -0.239610 1 U s 36 -0.231680 0.142030 1 U dyy + 38 -0.231680 0.142030 1 U dzz 33 -0.231680 0.142030 1 U dxx Vector 34 Occ=0.000000D+00 E=-1.690996D+00 - MO Center= -1.1D-10, 4.5D-12, 8.4D-12, r^2= 2.2D+00 + MO Center= -1.4D-17, 1.7D-19, -7.0D-19, r^2= 3.0D-08 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 2 0.855231 -0.026513 1 U s 1 0.748538 -0.023206 1 U s - 3 0.563990 -0.017484 1 U s 27 -0.476146 0.014761 1 U dxx - 32 -0.476146 0.014761 1 U dzz 30 -0.476146 0.014761 1 U dyy - 4 0.435547 -0.013503 1 U s 76 -0.277762 0.033168 1 U s - 36 -0.258173 0.008004 1 U dyy 38 -0.258173 0.008004 1 U dzz + 76 0.900208 0.000001 1 U s 75 0.787904 0.000001 1 U s + 77 0.593651 0.000001 1 U s 101 -0.501187 -0.000001 1 U dxx + 106 -0.501187 -0.000001 1 U dzz 104 -0.501187 -0.000001 1 U dyy + 78 0.458453 0.000001 1 U s 110 -0.271750 0.000000 1 U dyy + 107 -0.271750 0.000000 1 U dxx 112 -0.271750 0.000000 1 U dzz Vector 35 Occ=0.000000D+00 E=-1.479772D+00 - MO Center= -2.7D-11, 2.3D-12, 2.7D-12, r^2= 9.4D-01 + MO Center= 3.6D-13, -2.0D-13, 2.0D-12, r^2= 8.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 -1.444933 0.000000 1 U px 16 0.000000 1.444933 1 U py - 91 1.444933 0.000000 1 U pz 10 0.000000 -0.608426 1 U py - 85 -0.608426 0.000000 1 U pz 9 0.608426 0.000000 1 U px - 66 0.000000 -0.499332 1 U fxxy 141 -0.499332 0.000000 1 U fxxz - 68 0.499332 0.000000 1 U fxyy 70 0.499332 0.000000 1 U fxzz + 90 0.415349 -1.364027 1 U py 17 -1.364027 -0.415349 1 U pz + 89 -1.364027 -0.415349 1 U px 84 -0.174894 0.574359 1 U py + 11 0.574359 0.174894 1 U pz 83 0.574359 0.174894 1 U px + 72 0.471373 0.143534 1 U fyyz 140 -0.143534 0.471373 1 U fxxy + 67 0.471373 0.143534 1 U fxxz 145 -0.143534 0.471373 1 U fyyy Vector 36 Occ=0.000000D+00 E=-1.479772D+00 - MO Center= -1.5D-11, 3.3D-13, 4.9D-13, r^2= 2.8D-01 + MO Center= -1.5D-13, 2.9D-13, 1.7D-12, r^2= 9.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 -0.789895 1.209917 1 U px 17 -0.789895 1.209917 1 U pz - 90 -1.209917 -0.789895 1 U py 84 0.509467 0.332606 1 U py - 11 0.332606 -0.509467 1 U pz 83 0.332606 -0.509467 1 U px - 67 0.272968 -0.418116 1 U fxxz 140 0.418116 0.272968 1 U fxxy - 142 0.272968 -0.418116 1 U fxyy 144 0.272968 -0.418116 1 U fxzz + 16 0.000000 1.425863 1 U py 15 -1.425863 0.000000 1 U px + 91 1.425863 0.000000 1 U pz 85 -0.600396 0.000000 1 U pz + 10 0.000000 -0.600396 1 U py 9 0.600396 0.000000 1 U px + 66 0.000000 -0.492742 1 U fxxy 71 0.000000 -0.492742 1 U fyyy + 68 0.492742 0.000000 1 U fxyy 73 0.000000 -0.492742 1 U fyzz Vector 37 Occ=0.000000D+00 E=-1.312098D+00 - MO Center= -9.2D-11, 5.5D-12, 2.1D-12, r^2= 5.0D-01 + MO Center= 4.8D-12, -5.0D-12, 8.6D-12, r^2= 6.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 0.763522 0.000000 1 U pz 90 -0.733227 0.029725 1 U py - 89 -0.015708 -0.568857 1 U px 15 0.500082 0.022766 1 U px - 85 -0.401662 0.000000 1 U pz 84 0.385725 -0.015637 1 U py - 83 0.008263 0.299256 1 U px 16 -0.022766 -0.263441 1 U py - 9 -0.263075 -0.011977 1 U px 148 -0.168080 0.000000 1 U fzzz + 89 0.308830 0.526677 1 U px 90 0.042288 -0.600677 1 U py + 17 0.291847 -0.484388 1 U pz 91 0.529960 0.000000 1 U pz + 16 -0.397683 -0.276975 1 U py 15 0.252985 0.397683 1 U px + 83 -0.162464 -0.277066 1 U px 84 -0.022246 0.315995 1 U py + 11 -0.153531 0.254820 1 U pz 85 -0.278793 0.000000 1 U pz Vector 38 Occ=0.000000D+00 E=-1.312098D+00 - MO Center= -1.2D-10, -1.8D-11, 2.7D-11, r^2= 6.6D-01 + MO Center= -5.0D-12, 6.5D-12, 1.2D-11, r^2= 8.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 -0.064829 -0.759057 1 U pz 16 0.032843 0.734789 1 U py - 15 0.569405 -0.032843 1 U px 89 0.065236 0.495056 1 U px - 11 0.034104 0.399313 1 U pz 10 -0.017277 -0.386547 1 U py - 9 -0.299544 0.017277 1 U px 90 -0.264002 -0.000407 1 U py - 83 -0.034318 -0.260431 1 U px 74 0.014271 0.167097 1 U fzzz + 91 0.595997 0.000000 1 U pz 15 0.300118 0.510982 1 U px + 16 -0.510982 -0.295879 1 U py 17 -0.262643 0.433977 1 U pz + 90 0.006292 0.494126 1 U py 89 -0.231483 -0.427686 1 U px + 85 -0.313533 0.000000 1 U pz 9 -0.157881 -0.268810 1 U px + 10 0.268810 0.155652 1 U py 11 0.138167 -0.228300 1 U pz Vector 39 Occ=0.000000D+00 E=-1.312098D+00 - MO Center= -1.1D-10, -7.0D-13, 8.9D-12, r^2= 5.7D-01 + MO Center= 4.0D-13, 2.0D-12, 1.1D-11, r^2= 7.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 0.749143 0.000000 1 U pz 90 0.733767 -0.034544 1 U py - 89 0.035857 0.579077 1 U px 15 0.532840 -0.022094 1 U px - 85 -0.394098 0.000000 1 U pz 84 -0.386009 0.018173 1 U py - 83 -0.018863 -0.304632 1 U px 9 -0.280309 0.011623 1 U px - 16 0.022094 -0.216302 1 U py 146 -0.164915 0.000000 1 U fyyz + 17 0.563552 -0.490983 1 U pz 90 -0.726701 0.136582 1 U py + 89 -0.700134 -0.235718 1 U px 11 -0.296465 0.258289 1 U pz + 84 0.382292 -0.071851 1 U py 83 0.368316 0.124003 1 U px + 91 0.235420 0.000000 1 U pz 16 0.171405 -0.118956 1 U py + 15 0.116463 -0.171405 1 U px 72 -0.124059 0.108084 1 U fyyz Vector 40 Occ=0.000000D+00 E=-1.312098D+00 - MO Center= -1.3D-10, 1.3D-11, -2.1D-12, r^2= 6.7D-01 + MO Center= 6.7D-13, -1.8D-12, 5.9D-12, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 -0.006246 0.750875 1 U pz 16 -0.040567 0.731801 1 U py - 15 0.577420 0.040567 1 U px 89 0.026426 -0.533733 1 U px - 11 0.003286 -0.395009 1 U pz 10 0.021341 -0.384975 1 U py - 9 -0.303760 -0.021341 1 U px 83 -0.013902 0.280778 1 U px - 90 0.217142 -0.020180 1 U py 72 0.001375 -0.165296 1 U fyyz + 15 -0.362510 0.669091 1 U px 16 -0.669091 0.347331 1 U py + 91 -0.709841 0.000000 1 U pz 9 0.190704 -0.351985 1 U px + 10 0.351985 -0.182719 1 U py 85 0.373422 0.000000 1 U pz + 17 0.184273 -0.160098 1 U pz 90 -0.204157 0.011717 1 U py + 89 -0.195989 -0.044059 1 U px 68 0.079802 -0.147292 1 U fxyy Vector 41 Occ=0.000000D+00 E=-1.024500D+00 - MO Center= -3.5D-09, 3.5D-10, 5.9D-11, r^2= 7.8D-01 + MO Center= 1.0D-11, 3.8D-11, 2.8D-10, r^2= 7.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 -0.005285 1.003154 1 U fxyz 59 0.748294 -0.214361 1 U fxyz - 57 0.052911 0.765120 1 U fxxz 56 -0.124842 -0.707892 1 U fxxy - 134 -0.058553 -0.627545 1 U fxzz 143 -0.003242 0.615312 1 U fxyz - 58 -0.593981 0.124842 1 U fxyy 69 0.458987 -0.131484 1 U fxyz - 63 -0.037934 0.471762 1 U fyzz 67 0.032454 0.469307 1 U fxxz + 59 -0.642587 -1.068783 1 U fxyz 134 -0.702166 -0.337156 1 U fxzz + 137 0.767915 0.027876 1 U fyzz 69 -0.394148 -0.655568 1 U fxyz + 57 0.631021 0.197246 1 U fxxz 62 -0.125303 0.631557 1 U fyyz + 49 0.291817 0.485364 1 U fxyz 144 -0.430693 -0.206804 1 U fxzz + 147 0.471022 0.017098 1 U fyzz 130 -0.348186 -0.241313 1 U fxxy Vector 42 Occ=0.000000D+00 E=-1.024500D+00 - MO Center= -4.9D-09, 4.1D-10, -3.0D-11, r^2= 1.1D+00 + MO Center= 1.5D-11, -8.2D-12, 2.6D-10, r^2= 8.8D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 -1.002551 -0.027108 1 U fxyz 133 -0.238466 0.741186 1 U fxyz - 131 0.763219 0.077559 1 U fxxz 130 -0.703409 -0.147596 1 U fxxy - 60 0.625461 0.078717 1 U fxzz 69 -0.614943 -0.016628 1 U fxyz - 132 0.143924 -0.589747 1 U fxyy 143 -0.146270 0.454627 1 U fxyz - 137 0.472253 -0.022684 1 U fyzz 141 0.468142 0.047573 1 U fxxz + 133 1.247538 -0.011045 1 U fxyz 60 -0.653290 -0.423732 1 U fxzz + 63 0.423732 0.640660 1 U fyzz 143 0.765212 -0.006775 1 U fxyz + 131 -0.495496 -0.435560 1 U fxxz 136 -0.474967 0.435560 1 U fyyz + 123 -0.566542 0.005016 1 U fxyz 70 -0.400714 -0.259908 1 U fxzz + 73 0.259908 0.392967 1 U fyzz 56 -0.388246 -0.167279 1 U fxxy Vector 43 Occ=0.000000D+00 E=-1.024500D+00 - MO Center= -2.2D-09, 4.9D-11, -6.2D-11, r^2= 9.5D-01 + MO Center= -3.8D-12, -3.5D-11, 7.4D-11, r^2= 5.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 63 -0.010745 0.921290 1 U fyzz 136 -0.920408 0.004719 1 U fyyz - 60 -0.687293 0.010745 1 U fxzz 58 0.684648 -0.057138 1 U fxyy - 73 -0.006591 0.565099 1 U fyzz 146 -0.564558 0.002895 1 U fyyz - 70 -0.421571 0.006591 1 U fxzz 68 0.419948 -0.035047 1 U fxyy - 53 0.004880 -0.418384 1 U fyzz 126 0.417983 -0.002143 1 U fyyz + 130 -0.643295 0.644838 1 U fxxy 132 -0.637274 -0.650251 1 U fxyy + 57 0.471110 0.455334 1 U fxxz 62 -0.448420 -0.476204 1 U fyyz + 140 -0.394583 0.395529 1 U fxxy 142 -0.390890 -0.398850 1 U fxyy + 120 0.292138 -0.292839 1 U fxxy 122 0.289404 0.295297 1 U fxyy + 67 0.288969 0.279292 1 U fxxz 72 -0.275051 -0.292093 1 U fyyz Vector 44 Occ=0.000000D+00 E=-1.024500D+00 - MO Center= -4.4D-10, 2.6D-10, 1.9D-10, r^2= 1.3D+00 + MO Center= -1.4D-11, 4.2D-11, 1.8D-11, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 137 -0.267238 -0.881782 1 U fyzz 62 0.885292 -0.252151 1 U fyyz - 134 -0.662914 0.181408 1 U fxzz 132 0.673443 -0.136146 1 U fxyy - 147 -0.163918 -0.540866 1 U fyzz 72 0.543018 -0.154664 1 U fyyz - 144 -0.406617 0.111272 1 U fxzz 142 0.413075 -0.083509 1 U fxyy - 127 0.121360 0.400442 1 U fyzz 52 -0.402036 0.114509 1 U fyyz + 56 0.910374 0.026874 1 U fxxy 58 0.017197 -0.910374 1 U fxyy + 131 0.033955 -0.654369 1 U fxxz 136 -0.004926 0.654369 1 U fyyz + 66 0.558403 0.016484 1 U fxxy 68 0.010549 -0.558403 1 U fxyy + 46 -0.413426 -0.012204 1 U fxxy 48 -0.007810 0.413426 1 U fxyy + 141 0.020828 -0.401375 1 U fxxz 146 -0.003022 0.401375 1 U fyyz Vector 45 Occ=0.000000D+00 E=-1.024500D+00 - MO Center= -2.3D-09, 2.0D-10, -4.9D-11, r^2= 9.3D-01 + MO Center= 1.7D-12, 5.8D-12, 7.9D-11, r^2= 3.5D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 -0.113352 0.949943 1 U fxyz 59 -0.844689 -0.035107 1 U fxyz - 57 0.071688 -0.771309 1 U fxxz 56 0.038613 -0.754097 1 U fxxy - 134 -0.057730 0.650628 1 U fxzz 58 -0.646808 -0.038613 1 U fxyy - 143 -0.069528 0.582674 1 U fxyz 69 -0.518113 -0.021534 1 U fxyz - 67 0.043972 -0.473104 1 U fxxz 66 0.023684 -0.462546 1 U fxxy + 59 0.103683 -1.275162 1 U fxyz 69 0.063597 -0.782156 1 U fxyz + 137 -0.687807 0.367421 1 U fyzz 134 -0.471561 0.618844 1 U fxzz + 62 -0.372094 -0.524357 1 U fyyz 57 0.450199 -0.455631 1 U fxxz + 49 -0.047085 0.579087 1 U fxyz 147 -0.421886 0.225368 1 U fyzz + 144 -0.289245 0.379585 1 U fxzz 132 0.457542 -0.128493 1 U fxyy Vector 46 Occ=0.000000D+00 E=-1.024500D+00 - MO Center= -2.7D-09, 7.7D-11, 1.5D-10, r^2= 1.1D+00 + MO Center= 1.5D-11, 4.3D-12, 1.8D-10, r^2= 9.1D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 0.956897 0.007517 1 U fxyz 133 -0.071846 0.842123 1 U fxyz - 131 0.773974 0.026289 1 U fxxz 130 0.753024 0.056912 1 U fxxy - 60 0.652511 0.024885 1 U fxzz 132 -0.043341 0.646390 1 U fxyy - 69 0.586940 0.004611 1 U fxyz 143 -0.044069 0.516540 1 U fxyz - 141 0.474738 0.016125 1 U fxxz 140 0.461888 0.034909 1 U fxxy + 133 -1.278800 0.005381 1 U fxyz 143 -0.784388 0.003301 1 U fxyz + 63 -0.420961 0.656899 1 U fyzz 60 -0.654523 0.420961 1 U fxzz + 136 -0.492063 -0.413003 1 U fyyz 131 -0.491504 0.413003 1 U fxxz + 123 0.580739 -0.002444 1 U fxyz 73 -0.258208 0.402928 1 U fyzz + 70 -0.401470 0.258208 1 U fxzz 56 0.444836 -0.167842 1 U fxxy Vector 47 Occ=0.000000D+00 E=-1.013223D+00 - MO Center= -7.5D-09, -1.4D-08, 1.7D-08, r^2= 1.3D+00 + MO Center= -1.6D-10, -2.5D-10, 2.1D-09, r^2= 2.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 0.139845 0.686794 1 U dxy 35 -0.319047 -0.618407 1 U dxz - 111 -0.513956 -0.389394 1 U dyz 37 -0.561640 -0.148259 1 U dyz - 109 0.297400 0.374112 1 U dxz 108 0.056767 -0.467306 1 U dxy - 36 0.358729 -0.217934 1 U dyy 112 0.056929 0.393349 1 U dzz - 107 -0.262118 -0.225058 1 U dxx 33 -0.328065 -0.078089 1 U dxx + 109 -0.612230 0.599175 1 U dxz 111 0.208467 -0.826120 1 U dyz + 34 -0.807641 0.213889 1 U dxy 38 -0.479450 0.130236 1 U dzz + 33 0.132780 -0.468939 1 U dxx 36 0.346670 0.338703 1 U dyy + 103 0.281160 -0.275164 1 U dxz 105 -0.095736 0.379386 1 U dyz + 28 0.370900 -0.098226 1 U dxy 97 0.172192 -0.168520 1 U dxz Vector 48 Occ=0.000000D+00 E=-1.013223D+00 - MO Center= -5.6D-09, 2.5D-08, -1.6D-08, r^2= 1.7D+00 + MO Center= 4.2D-10, -1.2D-11, -1.2D-09, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 0.623936 -0.319342 1 U dxy 109 -0.682286 0.136624 1 U dxz - 37 0.625025 0.158592 1 U dyz 111 -0.466327 -0.346319 1 U dyz - 35 -0.477934 0.001090 1 U dxz 34 0.329703 -0.335968 1 U dxy - 110 0.053583 0.416320 1 U dyy 38 -0.342868 0.200984 1 U dzz - 33 0.339418 0.064359 1 U dxx 107 -0.265759 -0.207615 1 U dxx + 35 0.746383 0.420251 1 U dxz 37 -0.413485 -0.746996 1 U dyz + 108 -0.833735 -0.000613 1 U dxy 112 -0.497793 -0.002255 1 U dzz + 107 0.248590 0.417995 1 U dxx 110 0.249203 -0.415740 1 U dyy + 29 -0.342768 -0.192995 1 U dxz 31 0.189888 0.343050 1 U dyz + 102 0.382883 0.000282 1 U dxy 23 -0.209924 -0.118197 1 U dxz Vector 49 Occ=0.000000D+00 E=-1.013223D+00 - MO Center= -1.0D-08, 2.0D-08, -1.3D-08, r^2= 1.4D+00 + MO Center= -2.5D-10, 2.0D-11, -1.0D-09, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 -0.311495 0.798563 1 U dxz 34 -0.271892 0.691435 1 U dxy - 111 0.201419 -0.681267 1 U dyz 36 0.457567 0.157770 1 U dyy - 37 0.371842 0.237251 1 U dyz 108 -0.426721 -0.074244 1 U dxy - 112 0.182916 -0.390135 1 U dzz 107 -0.128580 0.408428 1 U dxx - 29 0.143051 -0.366731 1 U dxz 28 0.124863 -0.317534 1 U dxy + 108 0.860765 -0.000777 1 U dxy 37 0.432721 -0.721823 1 U dyz + 35 0.721046 -0.428044 1 U dxz 110 0.240867 0.431162 1 U dyy + 107 0.240089 -0.429603 1 U dxx 112 -0.480956 -0.001559 1 U dzz + 102 -0.395296 0.000357 1 U dxy 31 -0.198722 0.331489 1 U dyz + 29 -0.331132 0.196574 1 U dxz 96 -0.242094 0.000219 1 U dxy Vector 50 Occ=0.000000D+00 E=-1.013223D+00 - MO Center= -4.9D-09, -3.6D-09, 6.6D-09, r^2= 1.8D+00 + MO Center= 1.3D-10, -1.1D-10, -3.7D-10, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 -0.856928 -0.021414 1 U dxz 108 -0.742760 -0.016529 1 U dxy - 37 -0.706143 -0.077590 1 U dyz 110 0.031373 -0.482968 1 U dyy - 111 -0.075070 -0.434667 1 U dyz 34 0.096483 -0.422261 1 U dxy - 38 -0.430532 0.017885 1 U dzz 33 0.426396 0.039299 1 U dxx - 103 0.393534 0.009834 1 U dxz 102 0.341104 0.007591 1 U dxy + 34 -0.839488 0.182464 1 U dxy 111 0.578010 0.614162 1 U dyz + 109 0.796626 0.261478 1 U dxz 36 -0.143899 0.472499 1 U dyy + 33 -0.326363 -0.366989 1 U dxx 38 0.470263 -0.105511 1 U dzz + 28 0.385525 -0.083794 1 U dxy 105 -0.265444 -0.282047 1 U dyz + 103 -0.365841 -0.120081 1 U dxz 22 0.236110 -0.051319 1 U dxy Vector 51 Occ=0.000000D+00 E=-1.012689D+00 - MO Center= 8.6D-09, -1.0D-08, 8.6D-09, r^2= 1.5D+00 + MO Center= 6.9D-11, 2.3D-11, 9.2D-10, r^2= 9.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 0.931795 0.449629 1 U fxyz 57 0.295591 -0.745568 1 U fxxz - 56 -0.329465 0.677322 1 U fxxy 69 0.645113 0.311293 1 U fxyz - 67 0.204647 -0.516182 1 U fxxz 66 -0.228100 0.468932 1 U fxxy - 49 -0.464299 -0.224043 1 U fxyz 133 -0.117530 0.498459 1 U fxyz - 58 -0.428092 -0.270700 1 U fxyy 60 -0.432429 -0.131535 1 U fxzz + 133 1.220998 -0.002819 1 U fxyz 143 0.845337 -0.001952 1 U fxyz + 60 0.539953 0.597476 1 U fxzz 63 -0.597476 -0.538109 1 U fyzz + 123 -0.608404 0.001405 1 U fxyz 70 0.373827 0.413652 1 U fxzz + 73 -0.413652 -0.372550 1 U fyzz 136 -0.539518 -0.013023 1 U fyyz + 131 -0.538543 0.013023 1 U fxxz 50 -0.269050 -0.297713 1 U fxzz Vector 52 Occ=0.000000D+00 E=-1.012689D+00 - MO Center= 5.7D-09, 5.0D-10, -3.3D-10, r^2= 3.7D-01 + MO Center= -4.1D-11, -7.9D-11, -1.1D-09, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 -0.193025 -1.016802 1 U fxyz 131 0.796954 -0.092373 1 U fxxz - 130 -0.739293 0.142758 1 U fxxy 143 -0.133637 -0.703966 1 U fxyz - 141 0.551757 -0.063953 1 U fxxz 140 -0.511837 0.098836 1 U fxxy - 123 0.096181 0.506657 1 U fxyz 59 0.511883 0.015610 1 U fxyz - 132 0.150563 0.483352 1 U fxyy 134 0.015038 0.451748 1 U fxzz + 59 -1.150173 0.404586 1 U fxyz 69 -0.796303 0.280108 1 U fxyz + 134 0.310432 -0.743547 1 U fxzz 137 -0.384655 0.707358 1 U fyzz + 49 0.573113 -0.201599 1 U fxyz 144 0.214922 -0.514782 1 U fxzz + 147 -0.266309 0.489727 1 U fyzz 62 0.505065 -0.190432 1 U fyyz + 57 0.512725 -0.168460 1 U fxxz 124 -0.154683 0.370498 1 U fxzz Vector 53 Occ=0.000000D+00 E=-1.012689D+00 - MO Center= 6.2D-09, 2.5D-10, -4.4D-09, r^2= 6.7D-01 + MO Center= 3.0D-11, -5.2D-10, -2.5D-11, r^2= 6.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 62 -0.031003 -0.721057 1 U fyyz 63 -0.045439 -0.695184 1 U fyzz - 133 0.026593 0.542325 1 U fxyz 58 0.542271 0.005926 1 U fxyy - 134 -0.109694 -0.514298 1 U fxzz 59 -0.510303 0.011585 1 U fxyz - 72 -0.021464 -0.499212 1 U fyyz 73 -0.031459 -0.481299 1 U fyzz - 137 0.465906 -0.025210 1 U fyzz 136 -0.424022 0.032143 1 U fyyz + 57 -0.481224 -0.562093 1 U fxxz 62 0.358534 0.637369 1 U fyyz + 132 -0.681635 0.241980 1 U fxyy 130 -0.536510 -0.480172 1 U fxxy + 59 0.589060 -0.402926 1 U fxyz 67 -0.333167 -0.389156 1 U fxxz + 72 0.248225 0.441272 1 U fyyz 142 -0.471918 0.167530 1 U fxyy + 140 -0.371443 -0.332439 1 U fxxy 69 0.407826 -0.278959 1 U fxyz Vector 54 Occ=0.000000D+00 E=-1.012689D+00 - MO Center= 5.2D-09, -2.2D-09, -2.2D-09, r^2= 6.5D-01 + MO Center= -7.5D-10, 8.3D-10, 5.8D-10, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 136 0.719163 -0.067624 1 U fyyz 137 0.694196 -0.049660 1 U fyzz - 59 0.540547 -0.047452 1 U fxyz 132 -0.079761 -0.535963 1 U fxyy - 60 -0.525197 -0.038476 1 U fxzz 133 0.058295 0.507960 1 U fxyz - 146 0.497901 -0.046818 1 U fyyz 147 0.480615 -0.034382 1 U fyzz - 63 0.038476 0.465184 1 U fyzz 62 -0.025935 -0.423923 1 U fyyz + 131 0.109477 -0.731604 1 U fxxz 136 0.032240 0.731604 1 U fyyz + 56 -0.221827 0.690689 1 U fxxy 133 -0.719024 -0.028971 1 U fxyz + 58 -0.705174 0.137685 1 U fxyy 141 0.075794 -0.506514 1 U fxxz + 146 0.022321 0.506514 1 U fyyz 66 -0.153578 0.478187 1 U fxxy + 143 -0.497804 -0.020057 1 U fxyz 68 -0.488215 0.095324 1 U fxyy Vector 55 Occ=0.000000D+00 E=-1.012689D+00 - MO Center= -3.9D-09, 3.2D-09, 1.3D-09, r^2= 8.2D-01 + MO Center= 1.4D-10, -3.5D-13, -2.1D-11, r^2= 3.3D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 63 0.117514 -0.645310 1 U fyzz 62 -0.044217 0.630562 1 U fyyz - 134 -0.111611 0.597642 1 U fxzz 59 0.591233 0.102584 1 U fxyz - 58 0.553717 0.136752 1 U fxyy 133 -0.104812 0.542683 1 U fxyz - 132 0.075294 -0.493921 1 U fxyy 73 0.081359 -0.446769 1 U fyzz - 60 -0.438162 -0.117514 1 U fxzz 72 -0.030613 0.436559 1 U fyyz + 132 -0.791039 0.310828 1 U fxyy 130 0.010114 -0.845234 1 U fxxy + 59 -0.641884 0.108391 1 U fxyz 57 0.012641 0.621306 1 U fxxz + 62 -0.180340 -0.591186 1 U fyyz 142 -0.547662 0.215197 1 U fxyy + 140 0.007002 -0.585184 1 U fxxy 69 -0.444398 0.075043 1 U fxyz + 67 0.008752 0.430151 1 U fxxz 72 -0.124856 -0.409298 1 U fyyz Vector 56 Occ=0.000000D+00 E=-1.012689D+00 - MO Center= -4.6D-09, -1.3D-09, -8.9D-11, r^2= 8.8D-01 + MO Center= 9.8D-11, 7.2D-11, -2.4D-10, r^2= 1.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 137 -0.655100 0.044928 1 U fyzz 136 0.630916 0.026352 1 U fyyz - 60 -0.605652 0.044404 1 U fxzz 133 0.036103 0.598462 1 U fxyz - 132 0.074251 0.565950 1 U fxyy 59 -0.551344 0.043790 1 U fxyz - 58 0.499046 -0.019849 1 U fxyy 147 -0.453547 0.031105 1 U fyzz - 134 -0.067972 -0.449025 1 U fxzz 146 0.436804 0.018244 1 U fyyz + 58 0.834673 0.186043 1 U fxyy 56 -0.134999 -0.829679 1 U fxxy + 133 -0.642085 0.009987 1 U fxyz 131 -0.098396 -0.613336 1 U fxxz + 136 -0.071528 0.613336 1 U fyyz 68 0.577872 0.128804 1 U fxyy + 66 -0.093464 -0.574414 1 U fxxy 143 -0.444537 0.006914 1 U fxyz + 141 -0.068123 -0.424633 1 U fxxz 146 -0.049521 0.424633 1 U fyyz Vector 57 Occ=0.000000D+00 E=-1.012689D+00 - MO Center= 2.4D-08, 2.9D-09, 3.0D-09, r^2= 1.8D+00 + MO Center= 1.1D-11, 1.2D-11, 9.0D-10, r^2= 9.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 -1.140992 -0.032437 1 U fxyz 69 -0.789946 -0.022457 1 U fxyz - 57 -0.016110 0.733537 1 U fxxz 56 -0.019670 0.672898 1 U fxxy - 49 0.568539 0.016163 1 U fxyz 58 -0.529618 -0.014731 1 U fxyy - 60 -0.513921 -0.024348 1 U fxzz 67 -0.011153 0.507852 1 U fxxz - 130 0.471634 0.001435 1 U fxxy 66 -0.013618 0.465869 1 U fxxy + 133 -1.209903 0.002098 1 U fxyz 143 -0.837656 0.001453 1 U fxyz + 63 0.607816 -0.533545 1 U fyzz 60 0.530409 -0.607816 1 U fxzz + 123 0.602876 -0.001046 1 U fxyz 73 0.420811 -0.369391 1 U fyzz + 70 0.367220 -0.420811 1 U fxzz 136 -0.532496 -0.002864 1 U fyyz + 131 -0.531459 0.002864 1 U fxxz 53 -0.302865 0.265857 1 U fyzz Vector 58 Occ=0.000000D+00 E=-1.012689D+00 - MO Center= 1.5D-09, 2.0D-10, 5.5D-11, r^2= 1.1D-01 + MO Center= 1.2D-11, 2.4D-11, -8.5D-10, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 0.041152 1.140270 1 U fxyz 143 0.028491 0.789447 1 U fxyz - 131 -0.733195 0.021691 1 U fxxz 130 -0.672969 0.024838 1 U fxxy - 123 -0.020506 -0.568179 1 U fxyz 132 0.018781 0.529757 1 U fxyy - 134 0.028323 0.513731 1 U fxzz 141 -0.507615 0.015017 1 U fxxz - 56 0.005024 0.471532 1 U fxxy 140 -0.465918 0.017196 1 U fxxy + 59 0.923514 -0.782059 1 U fxyz 69 0.639379 -0.541445 1 U fxyz + 137 0.808184 0.013965 1 U fyzz 134 0.797069 0.121736 1 U fxzz + 49 -0.460173 0.389688 1 U fxyz 147 0.559532 0.009669 1 U fyzz + 144 0.551837 0.084282 1 U fxzz 62 0.404995 -0.346427 1 U fyyz + 57 0.406040 -0.340021 1 U fxxz 132 -0.401586 -0.059623 1 U fxyy Vector 59 Occ=0.000000D+00 E=-9.838438D-01 - MO Center= 4.4D-11, 1.2D-11, 7.1D-12, r^2= 4.1D-02 + MO Center= 3.2D-12, -1.4D-11, -2.5D-10, r^2= 1.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 0.033744 0.768403 1 U dyz 109 -0.757174 -0.013681 1 U dxz - 34 -0.041845 0.646681 1 U dxy 108 0.638713 -0.059853 1 U dxy - 107 0.003539 0.572017 1 U dxx 35 0.052775 -0.505322 1 U dxz - 105 -0.019025 -0.433245 1 U dyz 103 0.426914 0.007713 1 U dxz - 28 0.023594 -0.364615 1 U dxy 102 -0.360122 0.033746 1 U dxy + 109 -0.882884 0.258045 1 U dxz 111 0.897404 -0.147729 1 U dyz + 34 0.551580 0.332645 1 U dxy 38 0.515306 0.319680 1 U dzz + 103 0.497792 -0.145492 1 U dxz 105 -0.505979 0.083293 1 U dyz + 28 -0.310995 -0.187553 1 U dxy 32 -0.290543 -0.180244 1 U dzz + 33 -0.275120 -0.146768 1 U dxx 36 -0.240187 -0.172912 1 U dyy Vector 60 Occ=0.000000D+00 E=-9.838438D-01 - MO Center= 4.2D-09, -1.5D-10, -4.5D-11, r^2= 2.7D+00 + MO Center= -1.2D-11, 1.0D-11, -1.8D-11, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -0.764052 -0.088410 1 U dyz 35 -0.040274 0.756221 1 U dxz - 108 0.648020 0.004308 1 U dxy 34 0.105193 -0.632963 1 U dxy - 33 -0.570313 -0.044275 1 U dxx 109 -0.507663 0.016643 1 U dxz - 31 0.430792 0.049848 1 U dyz 29 0.022708 -0.426377 1 U dxz - 102 -0.365370 -0.002429 1 U dxy 28 -0.059311 0.356880 1 U dxy + 35 -0.616011 -0.682489 1 U dxz 37 0.686358 0.597154 1 U dyz + 108 -0.643793 -0.004793 1 U dxy 112 -0.606583 0.001934 1 U dzz + 29 0.347323 0.384805 1 U dxz 31 -0.386986 -0.336691 1 U dyz + 102 0.362987 0.002703 1 U dxy 106 0.342007 -0.001091 1 U dzz + 107 0.310402 0.019348 1 U dxx 110 0.296180 -0.021282 1 U dyy Vector 61 Occ=0.000000D+00 E=-9.838438D-01 - MO Center= 1.7D-09, 1.2D-11, -1.1D-10, r^2= 2.0D+00 + MO Center= -2.3D-12, -3.0D-12, -1.5D-10, r^2= 2.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 0.685421 0.245519 1 U dyz 110 0.149349 -0.549380 1 U dyy - 112 -0.152388 0.526726 1 U dzz 111 0.056035 -0.531352 1 U dyz - 38 0.431060 0.022934 1 U dzz 108 0.413339 0.053180 1 U dxy - 31 -0.386458 -0.138430 1 U dyz 36 -0.400072 -0.053616 1 U dyy - 35 -0.059256 0.368030 1 U dxz 109 -0.330767 0.010167 1 U dxz + 34 0.779846 -0.508269 1 U dxy 33 -0.388826 -0.575748 1 U dxx + 36 0.366926 0.587423 1 U dyy 28 -0.439697 0.286575 1 U dxy + 109 -0.269384 -0.371650 1 U dxz 111 -0.394999 0.225584 1 U dyz + 27 0.219230 0.324621 1 U dxx 30 -0.206882 -0.331204 1 U dyy + 40 0.221913 -0.144633 1 U dxy 103 0.151886 0.209546 1 U dxz Vector 62 Occ=0.000000D+00 E=-9.838438D-01 - MO Center= 2.2D-09, -2.0D-10, -2.0D-11, r^2= 2.6D+00 + MO Center= 1.1D-12, -2.4D-12, -1.2D-11, r^2= 3.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 -0.129302 -0.716668 1 U dyz 36 -0.566436 0.056854 1 U dyy - 38 0.544682 -0.063560 1 U dzz 37 -0.533467 -0.032269 1 U dyz - 112 0.048365 -0.428924 1 U dzz 34 -0.015593 0.416203 1 U dxy - 105 0.072904 0.404076 1 U dyz 110 -0.013013 0.403475 1 U dyy - 109 -0.372697 -0.002183 1 U dxz 35 0.064462 -0.324381 1 U dxz + 108 -0.931022 -0.004484 1 U dxy 107 0.016024 -0.694658 1 U dxx + 110 0.008616 0.692478 1 U dyy 102 0.524934 0.002528 1 U dxy + 35 -0.027564 0.458294 1 U dxz 37 -0.453935 0.021716 1 U dyz + 101 -0.009035 0.391666 1 U dxx 104 -0.004858 -0.390437 1 U dyy + 114 -0.264931 -0.001276 1 U dxy 29 0.015541 -0.258398 1 U dxz Vector 63 Occ=0.000000D+00 E=-9.838438D-01 - MO Center= 6.9D-10, 3.4D-11, 1.2D-10, r^2= 2.4D+00 + MO Center= -8.2D-12, -5.1D-12, -4.2D-11, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 -0.180973 0.857877 1 U dxz 34 -0.215393 0.734922 1 U dxy - 37 -0.687610 -0.050210 1 U dyz 108 0.534690 -0.083181 1 U dxy - 33 0.523572 0.050308 1 U dxx 29 0.102037 -0.483692 1 U dxz - 28 0.121444 -0.414368 1 U dxy 31 0.387692 0.028310 1 U dyz - 109 0.312222 -0.114777 1 U dxz 102 -0.301472 0.046900 1 U dxy + 37 0.770796 -0.518698 1 U dyz 35 0.512239 -0.774349 1 U dxz + 108 -0.797818 0.001697 1 U dxy 31 -0.434594 0.292455 1 U dyz + 29 -0.288814 0.436598 1 U dxz 112 0.515469 -0.001777 1 U dzz + 102 0.449830 -0.000957 1 U dxy 106 -0.290634 0.001002 1 U dzz + 43 0.219337 -0.147601 1 U dyz 41 0.145763 -0.220349 1 U dxz Vector 64 Occ=0.000000D+00 E=-9.838438D-01 - MO Center= 2.6D-10, -1.2D-10, -1.6D-10, r^2= 8.4D-01 + MO Center= 3.4D-12, 2.8D-12, -5.6D-12, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 -0.717527 -0.503886 1 U dxz 108 -0.658804 -0.390500 1 U dxy - 111 -0.468534 0.505704 1 U dyz 34 -0.447735 0.303898 1 U dxy - 107 0.348545 -0.393929 1 U dxx 103 0.404560 0.284104 1 U dxz - 102 0.371450 0.220174 1 U dxy 105 0.264171 -0.285129 1 U dyz - 35 -0.306590 0.129054 1 U dxz 28 0.252444 -0.171346 1 U dxy + 111 -0.887810 0.273994 1 U dyz 109 -0.923972 -0.087038 1 U dxz + 34 -0.500983 0.620855 1 U dxy 105 0.500570 -0.154485 1 U dyz + 103 0.520959 0.049074 1 U dxz 38 0.324989 -0.400386 1 U dzz + 28 0.282467 -0.350054 1 U dxy 32 -0.183237 0.225748 1 U dzz + 117 -0.252635 0.077968 1 U dyz 115 -0.262925 -0.024767 1 U dxz Vector 65 Occ=0.000000D+00 E=-9.631510D-01 - MO Center= -1.8D-12, 3.2D-14, -2.2D-11, r^2= 1.1D-03 + MO Center= 1.4D-12, 8.6D-16, -2.1D-14, r^2= 1.7D-04 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 3.328835 0.005984 1 U s 101 -0.811528 -0.001459 1 U dxx - 106 -0.811528 -0.001459 1 U dzz 104 -0.811528 -0.001459 1 U dyy - 75 0.550667 0.000990 1 U s 110 -0.536466 -0.000964 1 U dyy - 112 -0.536466 -0.000964 1 U dzz 107 -0.536466 -0.000964 1 U dxx - 76 0.394509 0.000709 1 U s 77 -0.183477 -0.000330 1 U s + 78 -3.329005 -0.000015 1 U s 101 0.811569 0.000004 1 U dxx + 104 0.811569 0.000004 1 U dyy 106 0.811569 0.000004 1 U dzz + 75 -0.550695 -0.000003 1 U s 112 0.536493 0.000002 1 U dzz + 110 0.536493 0.000002 1 U dyy 107 0.536493 0.000002 1 U dxx + 76 -0.394529 -0.000002 1 U s 77 0.183487 0.000001 1 U s Vector 66 Occ=0.000000D+00 E=-9.631510D-01 - MO Center= -6.1D-09, 2.0D-10, 2.7D-10, r^2= 7.0D+00 + MO Center= 2.9D-11, 2.0D-11, 6.9D-10, r^2= 3.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 3.327941 0.077390 1 U s 27 -0.811310 -0.018867 1 U dxx - 32 -0.811310 -0.018867 1 U dzz 30 -0.811310 -0.018867 1 U dyy - 1 0.550519 0.012802 1 U s 36 -0.536321 -0.012472 1 U dyy - 38 -0.536321 -0.012472 1 U dzz 33 -0.536321 -0.012472 1 U dxx - 2 0.394403 0.009172 1 U s 3 -0.183428 -0.004266 1 U s + 4 2.427578 -2.277969 1 U s 27 -0.591813 0.555340 1 U dxx + 30 -0.591813 0.555340 1 U dyy 32 -0.591813 0.555340 1 U dzz + 1 0.401578 -0.376829 1 U s 38 -0.391221 0.367111 1 U dzz + 36 -0.391221 0.367111 1 U dyy 33 -0.391221 0.367111 1 U dxx + 2 0.287699 -0.269968 1 U s 3 -0.133802 0.125556 1 U s Vector 67 Occ=0.000000D+00 E=-8.710406D-01 - MO Center= 2.2D-10, 3.8D-11, -1.6D-10, r^2= 1.1D+00 + MO Center= -1.7D-11, 2.4D-12, 7.9D-11, r^2= 2.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 0.975603 -1.136669 1 U pz 90 1.136669 0.975603 1 U py - 89 0.975603 -1.136669 1 U px 72 -0.604141 0.703882 1 U fyyz - 74 -0.604141 0.703882 1 U fzzz 67 -0.604141 0.703882 1 U fxxz - 145 -0.703882 -0.604141 1 U fyyy 147 -0.703882 -0.604141 1 U fyzz - 140 -0.703882 -0.604141 1 U fxxy 139 -0.604141 0.703882 1 U fxxx + 91 -1.499238 0.000000 1 U pz 15 1.499238 0.000000 1 U px + 16 0.000000 -1.499238 1 U py 148 0.928402 0.000000 1 U fzzz + 141 0.928402 0.000000 1 U fxxz 146 0.928402 0.000000 1 U fyyz + 70 -0.928402 0.000000 1 U fxzz 65 -0.928402 0.000000 1 U fxxx + 73 0.000000 0.928402 1 U fyzz 71 0.000000 0.928402 1 U fyyy Vector 68 Occ=0.000000D+00 E=-8.710406D-01 - MO Center= 3.2D-09, -6.4D-11, 6.8D-11, r^2= 2.7D+00 + MO Center= 4.2D-12, 1.7D-12, -2.1D-10, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 -1.497938 0.000000 1 U pz 16 0.000000 -1.497938 1 U py - 15 1.497938 0.000000 1 U px 146 0.927597 0.000000 1 U fyyz - 148 0.927597 0.000000 1 U fzzz 141 0.927597 0.000000 1 U fxxz - 71 0.000000 0.927597 1 U fyyy 73 0.000000 0.927597 1 U fyzz - 66 0.000000 0.927597 1 U fxxy 65 -0.927597 0.000000 1 U fxxx + 17 1.098969 -1.019795 1 U pz 89 1.098969 -1.019795 1 U px + 90 1.019795 1.098969 1 U py 74 -0.680535 0.631507 1 U fzzz + 67 -0.680535 0.631507 1 U fxxz 72 -0.680535 0.631507 1 U fyyz + 144 -0.680535 0.631507 1 U fxzz 139 -0.680535 0.631507 1 U fxxx + 147 -0.631507 -0.680535 1 U fyzz 145 -0.631507 -0.680535 1 U fyyy Vector 69 Occ=0.000000D+00 E=-7.963675D-01 - MO Center= 1.3D-09, -2.6D-11, -4.1D-11, r^2= 3.1D+00 + MO Center= -5.6D-12, 3.4D-11, 5.5D-10, r^2= 3.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 15 1.678499 0.008525 1 U px 17 -0.090069 -1.607965 1 U pz - 90 -1.411899 0.011698 1 U py 16 -0.008525 1.017390 1 U py - 65 -0.888871 -0.004515 1 U fxxx 68 -0.888871 -0.004515 1 U fxyy - 70 -0.888871 -0.004515 1 U fxzz 72 0.047697 0.851519 1 U fyyz - 67 0.047697 0.851519 1 U fxxz 74 0.047697 0.851519 1 U fzzz + 91 -1.754734 0.000000 1 U pz 15 -0.880211 -1.463868 1 U px + 16 1.463868 0.874522 1 U py 148 0.929243 0.000000 1 U fzzz + 146 0.929243 0.000000 1 U fyyz 141 0.929243 0.000000 1 U fxxz + 68 0.466128 0.775211 1 U fxyy 70 0.466128 0.775211 1 U fxzz + 65 0.466128 0.775211 1 U fxxx 66 -0.775211 -0.463115 1 U fxxy Vector 70 Occ=0.000000D+00 E=-7.963675D-01 - MO Center= 1.7D-11, -1.2D-11, -6.8D-12, r^2= 5.1D-02 + MO Center= 5.7D-12, 2.0D-13, 3.2D-11, r^2= 1.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 89 0.102447 1.675928 1 U px 91 -1.610000 0.000000 1 U pz - 16 0.067307 1.409933 1 U py 90 1.015651 -0.065450 1 U py - 139 -0.054252 -0.887510 1 U fxxx 142 -0.054252 -0.887510 1 U fxyy - 144 -0.054252 -0.887510 1 U fxzz 146 0.852597 0.000000 1 U fyyz - 141 0.852597 0.000000 1 U fxxz 148 0.852597 0.000000 1 U fzzz + 17 -0.966076 1.466178 1 U pz 89 -0.736870 -1.540438 1 U px + 90 -0.074259 1.702946 1 U py 74 0.511598 -0.776434 1 U fzzz + 72 0.511598 -0.776434 1 U fyyz 67 0.511598 -0.776434 1 U fxxz + 142 0.390219 0.815759 1 U fxyy 144 0.390219 0.815759 1 U fxzz + 139 0.390219 0.815759 1 U fxxx 140 0.039325 -0.901818 1 U fxxy Vector 71 Occ=0.000000D+00 E=-7.963675D-01 - MO Center= 8.8D-10, -3.5D-12, -1.1D-11, r^2= 2.7D+00 + MO Center= -1.1D-12, 6.9D-13, 1.3D-10, r^2= 3.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 1.702629 -0.071362 1 U py 15 1.563138 0.016536 1 U px - 91 1.445126 0.000000 1 U pz 17 -0.042840 0.909807 1 U pz - 145 -0.901650 0.037791 1 U fyyy 140 -0.901650 0.037791 1 U fxxy - 147 -0.901650 0.037791 1 U fyzz 68 -0.827781 -0.008757 1 U fxyy - 65 -0.827781 -0.008757 1 U fxxx 70 -0.827781 -0.008757 1 U fxzz + 16 1.520795 -0.846934 1 U py 15 0.843117 -1.520795 1 U px + 91 1.690051 0.000000 1 U pz 71 -0.805357 0.448505 1 U fyyy + 73 -0.805357 0.448505 1 U fyzz 66 -0.805357 0.448505 1 U fxxy + 65 -0.446484 0.805357 1 U fxxx 70 -0.446484 0.805357 1 U fxzz + 68 -0.446484 0.805357 1 U fxyy 148 -0.894989 0.000000 1 U fzzz Vector 72 Occ=0.000000D+00 E=-7.963675D-01 - MO Center= 2.2D-10, -5.1D-11, -3.5D-11, r^2= 7.1D-01 + MO Center= 2.1D-11, -1.2D-12, 7.9D-11, r^2= 1.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 -0.151351 1.697928 1 U py 89 0.056972 -1.561728 1 U px - 17 -0.067927 1.443075 1 U pz 91 -0.911104 0.000000 1 U pz - 71 0.080150 -0.899160 1 U fyyy 66 0.080150 -0.899160 1 U fxxy - 73 0.080150 -0.899160 1 U fyzz 142 -0.030170 0.827034 1 U fxyy - 139 -0.030170 0.827034 1 U fxxx 144 -0.030170 0.827034 1 U fxzz + 90 1.637426 -0.592546 1 U py 89 1.701029 0.363200 1 U px + 17 -1.108483 1.274226 1 U pz 145 -0.867121 0.313790 1 U fyyy + 147 -0.867121 0.313790 1 U fyzz 140 -0.867121 0.313790 1 U fxxy + 139 -0.900803 -0.192338 1 U fxxx 144 -0.900803 -0.192338 1 U fxzz + 142 -0.900803 -0.192338 1 U fxyy 74 0.587012 -0.674783 1 U fzzz Vector 73 Occ=0.000000D+00 E=-6.456808D-01 - MO Center= -1.5D-09, 7.0D-11, -3.7D-11, r^2= 3.4D+00 + MO Center= 2.1D-11, -8.7D-12, 3.3D-10, r^2= 2.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 -1.285570 -0.053546 1 U dxy 109 1.220464 -0.018480 1 U dxz - 114 1.180156 0.049156 1 U dxy 115 -1.120388 0.016965 1 U dxz - 111 -0.030064 1.039868 1 U dyz 117 0.027599 -0.954601 1 U dyz - 37 -0.837861 -0.042789 1 U dyz 43 0.769157 0.039281 1 U dyz - 38 0.753444 0.003861 1 U dzz 110 0.032112 -0.707810 1 U dyy + 37 0.640383 1.151885 1 U dyz 35 -1.146301 -0.631382 1 U dxz + 108 1.271764 0.005585 1 U dxy 43 -0.587872 -1.057433 1 U dyz + 41 1.052306 0.579609 1 U dxz 114 -1.167482 -0.005127 1 U dxy + 112 0.766062 -0.003000 1 U dzz 110 -0.385823 0.637382 1 U dyy + 107 -0.380239 -0.634382 1 U dxx 118 -0.703246 0.002754 1 U dzz Vector 74 Occ=0.000000D+00 E=-6.456808D-01 - MO Center= -2.0D-09, 8.9D-11, 7.5D-11, r^2= 3.9D+00 + MO Center= -4.8D-12, 5.8D-11, 4.3D-10, r^2= 2.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 -0.155965 -1.277078 1 U dxy 35 0.078993 1.218138 1 U dxz - 40 0.143176 1.172360 1 U dxy 41 -0.072516 -1.118253 1 U dxz - 37 1.034258 -0.112971 1 U dyz 43 -0.949450 0.103707 1 U dyz - 111 0.109524 0.831728 1 U dyz 117 -0.100543 -0.763527 1 U dyz - 112 -0.063988 -0.750799 1 U dzz 36 -0.702935 0.088496 1 U dyy + 111 -1.314230 -0.093033 1 U dyz 109 1.057353 0.771474 1 U dxz + 34 0.542756 1.150386 1 U dxy 117 1.206466 0.085405 1 U dyz + 115 -0.970652 -0.708215 1 U dxz 40 -0.498251 -1.056057 1 U dxy + 38 0.321440 0.695235 1 U dzz 36 0.414473 -0.618995 1 U dyy + 33 -0.735913 -0.076240 1 U dxx 44 -0.295082 -0.638227 1 U dzz Vector 75 Occ=0.000000D+00 E=-6.456808D-01 - MO Center= -5.9D-10, 2.6D-10, -6.9D-11, r^2= 2.9D+00 + MO Center= 2.0D-11, 1.8D-12, 3.4D-10, r^2= 3.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 0.187825 -1.309046 1 U dxz 41 -0.172424 1.201707 1 U dxz - 111 -0.078938 1.130082 1 U dyz 34 0.143078 -1.097864 1 U dxy - 117 0.072466 -1.037417 1 U dyz 40 -0.131346 1.007841 1 U dxy - 36 -0.742649 -0.074006 1 U dyy 108 0.727016 -0.003449 1 U dxy - 42 0.681753 0.067937 1 U dyy 107 0.061459 -0.678687 1 U dxx + 34 -0.898464 0.988432 1 U dxy 111 1.268228 0.249401 1 U dyz + 109 1.237833 -0.369764 1 U dxz 40 0.824791 -0.907382 1 U dxy + 117 -1.164235 -0.228950 1 U dyz 115 -1.136333 0.339444 1 U dxz + 36 0.246344 0.722231 1 U dyy 33 -0.742088 -0.176233 1 U dxx + 38 0.495744 -0.545997 1 U dzz 42 -0.226144 -0.663009 1 U dyy Vector 76 Occ=0.000000D+00 E=-6.456808D-01 - MO Center= -5.2D-10, 2.6D-11, 2.1D-10, r^2= 4.3D+00 + MO Center= 2.3D-11, 2.8D-12, 2.9D-10, r^2= 2.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 -1.321918 -0.041258 1 U dxz 115 1.213523 0.037875 1 U dxz - 37 -1.126601 -0.117559 1 U dyz 108 -1.105991 -0.048829 1 U dxy - 43 1.034222 0.107919 1 U dyz 114 1.015302 0.044825 1 U dxy - 110 0.055463 -0.744198 1 U dyy 34 0.129061 -0.715563 1 U dxy - 116 -0.050915 0.683175 1 U dyy 33 0.679161 0.056773 1 U dxx + 108 1.335970 -0.000961 1 U dxy 37 0.667196 -1.106503 1 U dyz + 35 1.105542 -0.668773 1 U dxz 114 -1.226423 0.000882 1 U dxy + 43 -0.612488 1.015772 1 U dyz 41 -1.014890 0.613935 1 U dxz + 110 0.369154 0.667722 1 U dyy 107 0.368194 -0.668248 1 U dxx + 112 -0.737348 0.000526 1 U dzz 116 -0.338884 -0.612970 1 U dyy Vector 77 Occ=0.000000D+00 E=-6.327889D-01 - MO Center= -3.1D-09, 2.9D-11, 8.0D-11, r^2= 1.6D+01 + MO Center= 9.4D-14, 7.9D-19, -3.3D-15, r^2= 1.9D-07 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 7.254386 0.261134 1 U s 5 -1.742248 -0.062715 1 U s - 3 -1.077239 -0.038777 1 U s 30 -0.996296 -0.035863 1 U dyy - 32 -0.996296 -0.035863 1 U dzz 27 -0.996296 -0.035863 1 U dxx - 33 -0.928754 -0.033432 1 U dxx 38 -0.928754 -0.033432 1 U dzz - 36 -0.928754 -0.033432 1 U dyy 42 -0.569600 -0.020504 1 U dyy + 78 -7.259108 -0.000002 1 U s 79 1.743381 0.000000 1 U s + 77 1.077940 0.000000 1 U s 106 0.996944 0.000000 1 U dzz + 104 0.996944 0.000000 1 U dyy 101 0.996944 0.000000 1 U dxx + 107 0.929359 0.000000 1 U dxx 110 0.929359 0.000000 1 U dyy + 112 0.929359 0.000000 1 U dzz 118 0.569971 0.000000 1 U dzz Vector 78 Occ=0.000000D+00 E=-6.327889D-01 - MO Center= -1.2D-13, -2.2D-16, -3.4D-12, r^2= 1.0D-04 + MO Center= 2.2D-11, -7.3D-12, 2.5D-10, r^2= 9.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 7.259082 -0.005945 1 U s 79 -1.743375 0.001428 1 U s - 77 -1.077936 0.000883 1 U s 106 -0.996940 0.000816 1 U dzz - 104 -0.996940 0.000816 1 U dyy 101 -0.996940 0.000816 1 U dxx - 107 -0.929355 0.000761 1 U dxx 110 -0.929355 0.000761 1 U dyy - 112 -0.929355 0.000761 1 U dzz 118 -0.569969 0.000467 1 U dzz + 4 5.617041 -4.598206 1 U s 5 -1.349015 1.104327 1 U s + 3 -0.834102 0.682810 1 U s 32 -0.771427 0.631504 1 U dzz + 30 -0.771427 0.631504 1 U dyy 27 -0.771427 0.631504 1 U dxx + 33 -0.719130 0.588693 1 U dxx 36 -0.719130 0.588693 1 U dyy + 38 -0.719130 0.588693 1 U dzz 44 -0.441039 0.361042 1 U dzz Vector 79 Occ=0.000000D+00 E=-6.303749D-01 - MO Center= -5.6D-10, -3.2D-11, 3.3D-11, r^2= 1.8D+00 + MO Center= 1.4D-10, -9.5D-11, 3.5D-10, r^2= 2.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 108 -1.382630 0.126452 1 U dxy 114 1.194675 -0.109262 1 U dxy - 109 1.163403 0.056062 1 U dxz 107 -0.031019 -1.068062 1 U dxx - 115 -1.005249 -0.048441 1 U dxz 113 0.026802 0.922869 1 U dxx - 111 -0.072025 -0.900981 1 U dyz 117 0.062234 0.778502 1 U dyz - 35 -0.064414 0.753493 1 U dxz 41 0.055658 -0.651063 1 U dxz + 37 -0.674725 -1.258529 1 U dyz 35 1.129078 0.755802 1 U dxz + 43 0.583003 1.087444 1 U dyz 112 1.193803 0.040538 1 U dzz + 41 -0.975591 -0.653058 1 U dxz 118 -1.031518 -0.035027 1 U dzz + 110 -0.651684 0.076991 1 U dyy 109 0.508349 0.334129 1 U dxz + 116 0.563094 -0.066525 1 U dyy 107 -0.542119 -0.117530 1 U dxx Vector 80 Occ=0.000000D+00 E=-6.303749D-01 - MO Center= -1.6D-09, 2.1D-11, -5.6D-11, r^2= 5.2D+00 + MO Center= -1.2D-10, 6.2D-11, 1.1D-10, r^2= 3.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 34 0.178168 -1.376660 1 U dxy 40 -0.153948 1.189516 1 U dxy - 35 0.012526 1.164613 1 U dxz 33 -1.066092 -0.070998 1 U dxx - 41 -0.010823 -1.006295 1 U dxz 39 0.921167 0.061347 1 U dxx - 37 -0.897897 -0.105860 1 U dyz 43 0.775836 0.091469 1 U dyz - 109 -0.755524 0.036172 1 U dxz 115 0.652818 -0.031255 1 U dxz + 111 1.361729 -0.428519 1 U dyz 109 -1.335946 -0.249329 1 U dxz + 117 -1.176615 0.370266 1 U dyz 38 0.882233 0.805529 1 U dzz + 115 1.154337 0.215435 1 U dxz 44 -0.762302 -0.696025 1 U dzz + 36 -0.412184 -0.509768 1 U dyy 35 0.596793 0.116691 1 U dxz + 42 0.356152 0.440470 1 U dyy 33 -0.470048 -0.295761 1 U dxx Vector 81 Occ=0.000000D+00 E=-6.303749D-01 - MO Center= -5.3D-10, -1.5D-10, 1.2D-10, r^2= 3.1D+00 + MO Center= -4.6D-11, 6.8D-11, 4.9D-10, r^2= 3.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 37 -1.252599 -0.491945 1 U dyz 43 1.082320 0.425069 1 U dyz - 110 -0.312725 1.093506 1 U dyy 112 0.375553 -0.978211 1 U dzz - 116 0.270213 -0.944854 1 U dyy 108 -0.934412 -0.133505 1 U dxy - 118 -0.324500 0.845233 1 U dzz 114 0.807388 0.115356 1 U dxy - 35 0.259161 -0.703824 1 U dxz 41 -0.223931 0.608146 1 U dxz + 34 1.538507 -0.554321 1 U dxy 40 -1.329362 0.478966 1 U dxy + 33 -0.466645 -1.099065 1 U dxx 36 0.344442 1.127801 1 U dyy + 39 0.403209 0.949658 1 U dxx 42 -0.297619 -0.974487 1 U dyy + 109 -0.378968 -0.659624 1 U dxz 111 -0.717094 0.134564 1 U dyz + 115 0.327451 0.569954 1 U dxz 117 0.619612 -0.116271 1 U dyz Vector 82 Occ=0.000000D+00 E=-6.303749D-01 - MO Center= -1.6D-09, 3.8D-10, 3.3D-11, r^2= 6.2D+00 + MO Center= 1.4D-11, 2.4D-11, 2.3D-11, r^2= 7.9D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 111 0.172921 1.334669 1 U dyz 117 -0.149414 -1.153234 1 U dyz - 36 1.136831 -0.037733 1 U dyy 38 -1.040026 0.126750 1 U dzz - 42 -0.982290 0.032603 1 U dyy 34 0.097455 -0.938993 1 U dxy - 44 0.898645 -0.109519 1 U dzz 40 -0.084207 0.811346 1 U dxy - 109 0.745383 -0.080579 1 U dxz 115 -0.644055 0.069625 1 U dxz + 108 -1.635451 -0.018187 1 U dxy 114 1.413128 0.015715 1 U dxy + 107 0.080467 -1.191752 1 U dxx 110 0.044999 1.177934 1 U dyy + 113 -0.069528 1.029745 1 U dxx 116 -0.038882 -1.017805 1 U dyy + 35 -0.142746 0.748053 1 U dxz 37 -0.720416 0.108185 1 U dyz + 41 0.123341 -0.646362 1 U dxz 43 0.622483 -0.093478 1 U dyz Vector 83 Occ=0.000000D+00 E=-6.303749D-01 - MO Center= -3.7D-10, 2.1D-11, -1.6D-11, r^2= 3.3D+00 + MO Center= -6.1D-12, 2.9D-12, -1.0D-10, r^2= 3.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 35 0.069151 -1.693692 1 U dxz 41 -0.059751 1.463451 1 U dxz - 37 1.377661 -0.002999 1 U dyz 34 0.132554 -1.364015 1 U dxy - 43 -1.190381 0.002592 1 U dyz 40 -0.114534 1.178591 1 U dxy - 108 -1.053437 0.021131 1 U dxy 114 0.910233 -0.018259 1 U dxy - 111 0.105303 -0.845298 1 U dyz 117 -0.090988 0.730388 1 U dyz + 37 1.648164 -0.528384 1 U dyz 35 0.545215 -1.641372 1 U dxz + 108 -1.666745 -0.007407 1 U dxy 43 -1.424112 0.456555 1 U dyz + 41 -0.471099 1.418243 1 U dxz 114 1.440167 0.006401 1 U dxy + 31 -0.538992 0.172795 1 U dyz 29 -0.178299 0.536771 1 U dxz + 102 0.545068 0.002422 1 U dxy 112 0.536800 0.003396 1 U dzz Vector 84 Occ=0.000000D+00 E=-6.303749D-01 - MO Center= -1.3D-10, -1.9D-11, 2.0D-11, r^2= 1.3D+00 + MO Center= 5.6D-11, -6.0D-12, 4.3D-10, r^2= 4.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 109 -1.690574 -0.124757 1 U dxz 115 1.460757 0.107797 1 U dxz - 111 -0.160346 1.368324 1 U dyz 108 -1.370129 -0.024118 1 U dxy - 117 0.138548 -1.182313 1 U dyz 114 1.183874 0.020840 1 U dxy - 34 -0.141341 1.044243 1 U dxy 40 0.122127 -0.902289 1 U dxy - 37 0.851817 -0.008049 1 U dyz 43 -0.736021 0.006955 1 U dyz + 111 -1.405411 -1.010245 1 U dyz 109 -0.013139 -1.729554 1 U dxz + 34 -1.588038 -0.506097 1 U dxy 117 1.214359 0.872912 1 U dyz + 115 0.011353 1.494438 1 U dxz 40 1.372159 0.437298 1 U dxy + 105 0.459605 0.330376 1 U dyz 103 0.004297 0.565609 1 U dxz + 28 0.519329 0.165507 1 U dxy 38 0.511692 0.162072 1 U dzz Vector 85 Occ=0.000000D+00 E=-5.830876D-01 - MO Center= 2.0D-09, -1.5D-10, 7.2D-11, r^2= 2.2D+00 + MO Center= -1.5D-11, -3.4D-11, -3.3D-10, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 1.973048 -0.318088 1 U fxyz 69 -1.971412 0.317824 1 U fxyz - 56 -0.332047 -1.381472 1 U fxxy 66 0.331772 1.380326 1 U fxxy - 57 0.269534 1.231187 1 U fxxz 67 -0.269310 -1.230165 1 U fxxz - 133 0.393089 1.129500 1 U fxyz 143 -0.392763 -1.128563 1 U fxyz - 58 -1.100135 0.332047 1 U fxyy 68 1.099223 -0.331772 1 U fxyy + 133 2.317835 0.001251 1 U fxyz 143 -2.315913 -0.001250 1 U fxyz + 63 0.784810 1.207663 1 U fyzz 73 -0.784159 -1.206661 1 U fyzz + 60 -1.204302 -0.784810 1 U fxzz 70 1.203303 0.784159 1 U fxzz + 136 -0.908062 0.803108 1 U fyyz 146 0.907309 -0.802442 1 U fyyz + 131 -0.900911 -0.803108 1 U fxxz 141 0.900164 0.802442 1 U fxxz Vector 86 Occ=0.000000D+00 E=-5.830876D-01 - MO Center= 9.0D-10, -2.1D-11, -3.9D-11, r^2= 1.1D+00 + MO Center= -6.1D-12, 1.9D-12, -1.5D-10, r^2= 7.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 0.110576 1.995571 1 U fxyz 143 -0.110484 -1.993916 1 U fxyz - 130 -1.420486 -0.029387 1 U fxxy 140 1.419308 0.029362 1 U fxxy - 131 1.260416 0.000406 1 U fxxz 141 -1.259371 -0.000406 1 U fxxz - 59 -1.187342 -0.142843 1 U fxyz 69 1.186357 0.142724 1 U fxyz - 132 0.089470 -1.145718 1 U fxyy 142 -0.089396 1.144768 1 U fxyy + 59 -0.371868 2.288073 1 U fxyz 69 0.371560 -2.286176 1 U fxyz + 137 -1.065200 -0.969382 1 U fyzz 147 1.064317 0.968578 1 U fyzz + 134 0.580443 1.314957 1 U fxzz 144 -0.579961 -1.313866 1 U fxzz + 62 0.939096 -0.766298 1 U fyyz 72 -0.938317 0.765662 1 U fyyz + 57 -0.647392 -1.018820 1 U fxxz 67 0.646855 1.017975 1 U fxxz Vector 87 Occ=0.000000D+00 E=-5.830876D-01 - MO Center= 8.7D-11, 9.2D-11, -5.9D-11, r^2= 1.7D+00 + MO Center= -2.8D-11, 4.5D-11, -1.8D-10, r^2= 7.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 62 1.425173 0.923482 1 U fyyz 137 0.899427 -1.440096 1 U fyzz - 72 -1.423990 -0.922716 1 U fyyz 147 -0.898681 1.438901 1 U fyzz - 132 0.995217 0.765675 1 U fxyy 142 -0.994391 -0.765040 1 U fxyy - 134 -1.039987 -0.693510 1 U fxzz 144 1.039125 0.692935 1 U fxzz - 135 -0.422289 0.605097 1 U fyyy 145 0.421939 -0.604595 1 U fyyy + 130 -1.228987 1.191948 1 U fxxy 132 -1.174072 -1.244270 1 U fxyy + 140 1.227968 -1.190959 1 U fxxy 142 1.173098 1.243238 1 U fxyy + 57 0.870023 0.855662 1 U fxxz 67 -0.869302 -0.854952 1 U fxxz + 62 -0.816394 -0.901510 1 U fyyz 72 0.815717 0.900762 1 U fyyz + 129 0.515493 0.521162 1 U fxxx 139 -0.515065 -0.520730 1 U fxxx Vector 88 Occ=0.000000D+00 E=-5.830876D-01 - MO Center= 1.1D-09, -2.5D-11, -3.9D-11, r^2= 1.6D+00 + MO Center= 7.1D-11, -5.5D-11, -5.6D-12, r^2= 2.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 136 -1.698183 0.006819 1 U fyyz 63 -0.021487 1.697741 1 U fyzz - 146 1.696774 -0.006813 1 U fyyz 73 0.021469 -1.696333 1 U fyzz - 58 1.251168 -0.106405 1 U fxyy 68 -1.250131 0.106317 1 U fxyy - 60 -1.249843 0.021487 1 U fxzz 70 1.248807 -0.021469 1 U fxzz - 61 -0.028306 -0.737338 1 U fyyy 71 0.028282 0.736726 1 U fyyy + 56 -1.708644 -0.106670 1 U fxxy 58 -0.083127 1.708644 1 U fxyy + 66 1.707227 0.106581 1 U fxxy 68 0.083058 -1.707227 1 U fxyy + 131 -0.105912 1.215799 1 U fxxz 141 0.105824 -1.214791 1 U fxxz + 136 0.035284 -1.215799 1 U fyyz 146 -0.035255 1.214791 1 U fyyz + 55 0.053145 -0.731111 1 U fxxx 65 -0.053101 0.730504 1 U fxxx Vector 89 Occ=0.000000D+00 E=-5.830876D-01 - MO Center= 1.2D-09, 1.3D-11, 1.5D-11, r^2= 2.3D+00 + MO Center= -6.2D-12, -1.6D-11, -1.7D-10, r^2= 1.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 -2.104961 -0.066086 1 U fxyz 69 2.103215 0.066031 1 U fxyz - 56 0.018159 -1.428857 1 U fxxy 66 -0.018144 1.427672 1 U fxxy - 57 0.034413 -1.234934 1 U fxxz 67 -0.034384 1.233909 1 U fxxz - 58 -1.161239 -0.018159 1 U fxyy 68 1.160276 0.018144 1 U fxyy - 134 -0.033792 1.109420 1 U fxzz 144 0.033764 -1.108500 1 U fxzz + 133 -2.337904 -0.004401 1 U fxyz 143 2.335964 0.004397 1 U fxyz + 60 -1.200237 0.769878 1 U fxzz 70 1.199242 -0.769240 1 U fxzz + 63 -0.769878 1.197434 1 U fyzz 73 0.769240 -1.196441 1 U fyzz + 131 -0.900431 0.755744 1 U fxxz 141 0.899684 -0.755117 1 U fxxz + 136 -0.897823 -0.755744 1 U fyyz 146 0.897078 0.755117 1 U fyyz Vector 90 Occ=0.000000D+00 E=-5.830876D-01 - MO Center= 6.0D-10, -1.9D-11, -2.0D-11, r^2= 1.0D+00 + MO Center= -1.9D-11, -8.3D-13, -3.7D-10, r^2= 2.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 -0.007655 2.105881 1 U fxyz 143 0.007648 -2.104134 1 U fxyz - 130 1.428648 0.031851 1 U fxxy 140 -1.427463 -0.031825 1 U fxxy - 131 1.235313 0.008836 1 U fxxz 141 -1.234288 -0.008829 1 U fxxz - 132 -0.022482 1.161118 1 U fxyy 142 0.022463 -1.160155 1 U fxyy - 60 1.109849 0.005065 1 U fxzz 70 -1.108928 -0.005061 1 U fxzz + 59 1.885166 1.382326 1 U fxyz 69 -1.883602 -1.381179 1 U fxyz + 134 -0.509889 -1.331800 1 U fxzz 144 0.509466 1.330695 1 U fxzz + 137 0.090453 -1.420722 1 U fyzz 147 -0.090378 1.419544 1 U fyzz + 57 0.276601 1.142446 1 U fxxz 67 -0.276372 -1.141498 1 U fxxz + 62 1.171358 -0.075757 1 U fyyz 72 -1.170386 0.075694 1 U fyyz Vector 91 Occ=0.000000D+00 E=-5.823630D-01 - MO Center= 2.3D-09, -5.9D-12, -2.5D-11, r^2= 5.6D+00 + MO Center= -7.4D-11, 2.1D-11, -5.8D-10, r^2= 5.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 141 1.209283 0.000000 1 U fxxz 66 0.000000 1.209283 1 U fxxy - 65 -1.209283 0.000000 1 U fxxx 73 0.000000 1.209283 1 U fyzz - 146 1.209283 0.000000 1 U fyyz 148 1.209283 0.000000 1 U fzzz - 71 0.000000 1.209283 1 U fyyy 68 -1.209283 0.000000 1 U fxyy - 70 -1.209283 0.000000 1 U fxzz 94 -1.159642 0.000000 1 U pz + 73 0.000000 1.202605 1 U fyzz 70 -1.202605 0.000000 1 U fxzz + 68 -1.202605 0.000000 1 U fxyy 66 0.000000 1.202605 1 U fxxy + 148 1.202605 0.000000 1 U fzzz 141 1.202605 0.000000 1 U fxxz + 146 1.202605 0.000000 1 U fyyz 65 -1.202605 0.000000 1 U fxxx + 71 0.000000 1.202605 1 U fyyy 18 1.153238 0.000000 1 U px Vector 92 Occ=0.000000D+00 E=-5.823630D-01 - MO Center= 1.8D-10, -1.6D-12, -1.7D-11, r^2= 3.2D+00 + MO Center= 1.7D-11, -1.3D-11, -2.3D-11, r^2= 1.4D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 67 0.911747 0.794407 1 U fxxz 140 -0.794407 0.911747 1 U fxxy - 139 0.911747 0.794407 1 U fxxx 147 -0.794407 0.911747 1 U fyzz - 72 0.911747 0.794407 1 U fyyz 74 0.911747 0.794407 1 U fzzz - 145 -0.794407 0.911747 1 U fyyy 142 0.911747 0.794407 1 U fxyy - 144 0.911747 0.794407 1 U fxzz 20 -0.874320 -0.761797 1 U pz + 147 1.193925 0.144232 1 U fyzz 144 0.144232 -1.193925 1 U fxzz + 140 1.193925 0.144232 1 U fxxy 142 0.144232 -1.193925 1 U fxyy + 74 0.144232 -1.193925 1 U fzzz 67 0.144232 -1.193925 1 U fxxz + 72 0.144232 -1.193925 1 U fyyz 139 0.144232 -1.193925 1 U fxxx + 145 1.193925 0.144232 1 U fyyy 92 -0.138312 1.144914 1 U px Vector 93 Occ=0.000000D+00 E=-5.710939D-01 - MO Center= 9.4D-10, -3.1D-11, -1.3D-10, r^2= 1.5D+00 + MO Center= -1.1D-11, -2.0D-11, -4.1D-10, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 1.103207 1.554799 1 U fxyz 143 -1.077581 -1.518683 1 U fxyz - 56 1.017634 1.139594 1 U fxxy 66 -0.993996 -1.113123 1 U fxxy - 57 -1.043136 -0.954789 1 U fxxz 67 1.018905 0.932611 1 U fxxz - 59 0.377801 -1.095969 1 U fxyz 69 -0.369025 1.070512 1 U fxyz - 134 -0.495151 -0.765889 1 U fxzz 144 0.483650 0.748098 1 U fxzz + 133 -2.376416 0.003341 1 U fxyz 143 2.321215 -0.003264 1 U fxyz + 63 1.165122 1.057040 1 U fyzz 60 -1.048994 -1.165122 1 U fxzz + 73 -1.138058 -1.032486 1 U fyzz 70 1.024628 1.138058 1 U fxzz + 136 1.058710 0.023085 1 U fyyz 131 1.047324 -0.023085 1 U fxxz + 146 -1.034118 -0.022549 1 U fyyz 141 -1.022996 0.022549 1 U fxxz Vector 94 Occ=0.000000D+00 E=-5.710939D-01 - MO Center= 1.8D-09, 6.1D-11, -2.3D-10, r^2= 2.3D+00 + MO Center= -4.7D-11, -3.6D-11, -9.3D-10, r^2= 2.9D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 1.802657 -0.620287 1 U fxyz 69 -1.760784 0.605879 1 U fxyz - 130 -1.491096 0.332847 1 U fxxy 140 1.456460 -0.325115 1 U fxxy - 131 1.404154 -0.167794 1 U fxxz 141 -1.371537 0.163897 1 U fxxz - 133 0.331788 -1.110881 1 U fxyz 143 -0.324081 1.085076 1 U fxyz - 60 -0.848714 0.333688 1 U fxzz 70 0.828999 -0.325937 1 U fxzz + 59 -2.297372 -0.609962 1 U fxyz 69 2.244007 0.595793 1 U fxyz + 137 -1.396465 0.724237 1 U fyzz 134 1.311709 -0.858725 1 U fxzz + 147 1.364027 -0.707414 1 U fyzz 144 -1.281240 0.838778 1 U fxzz + 62 1.029218 0.247779 1 U fyyz 57 1.006728 0.289961 1 U fxxz + 72 -1.005311 -0.242023 1 U fyyz 67 -0.983343 -0.283226 1 U fxxz Vector 95 Occ=0.000000D+00 E=-5.710939D-01 - MO Center= 4.5D-10, -1.2D-10, -6.5D-12, r^2= 6.4D-01 + MO Center= 9.4D-11, -3.6D-11, -2.3D-10, r^2= 1.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 136 1.603255 -0.086320 1 U fyyz 146 -1.566014 0.084314 1 U fyyz - 63 -0.046583 1.534937 1 U fyzz 73 0.045501 -1.499282 1 U fyzz - 59 1.453398 0.010313 1 U fxyz 69 -1.419637 -0.010073 1 U fxyz - 132 -0.187189 -1.244018 1 U fxyy 142 0.182841 1.215121 1 U fxyy - 134 0.027189 1.214257 1 U fxzz 144 -0.026557 -1.186052 1 U fxzz + 57 -0.930557 -1.072452 1 U fxxz 132 -1.319954 0.482224 1 U fxyy + 62 0.693163 1.221606 1 U fyyz 130 -1.052474 -0.924688 1 U fxxy + 59 1.140501 -0.790532 1 U fxyz 67 0.908942 1.047540 1 U fxxz + 142 1.289293 -0.471022 1 U fxyy 72 -0.677062 -1.193229 1 U fyyz + 140 1.028027 0.903209 1 U fxxy 69 -1.114008 0.772169 1 U fxyz Vector 96 Occ=0.000000D+00 E=-5.710939D-01 - MO Center= 6.9D-10, -4.6D-10, 5.1D-10, r^2= 1.7D+00 + MO Center= -1.5D-10, 8.2D-11, 1.5D-11, r^2= 2.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 62 -0.562925 1.503778 1 U fyyz 72 0.549849 -1.468847 1 U fyyz - 137 -1.478484 -0.415665 1 U fyzz 147 1.444141 0.406009 1 U fyzz - 133 0.425631 -1.389456 1 U fxyz 143 -0.415745 1.357181 1 U fxyz - 58 -1.130488 -0.551301 1 U fxyy 68 1.104229 0.538495 1 U fxyy - 60 1.150343 0.389835 1 U fxzz 70 -1.123622 -0.380780 1 U fxzz + 131 -0.215594 1.403027 1 U fxxz 136 -0.064895 -1.403027 1 U fyyz + 58 1.373829 -0.290099 1 U fxyy 56 0.403312 -1.343603 1 U fxxy + 133 1.386823 0.060450 1 U fxyz 141 0.210586 -1.370436 1 U fxxz + 146 0.063387 1.370436 1 U fyyz 68 -1.341917 0.283360 1 U fxyy + 66 -0.393944 1.312393 1 U fxxy 143 -1.354609 -0.059046 1 U fxyz Vector 97 Occ=0.000000D+00 E=-5.710939D-01 - MO Center= 7.0D-10, -3.3D-10, 1.5D-10, r^2= 1.4D+00 + MO Center= 3.0D-11, -3.5D-11, -9.2D-11, r^2= 5.2D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 63 -0.405041 1.248935 1 U fyzz 73 0.395632 -1.219924 1 U fyzz - 59 -1.175959 -0.340249 1 U fxyz 62 0.306425 -1.174348 1 U fyyz - 134 0.357741 -1.147038 1 U fxzz 69 1.148643 0.332345 1 U fxyz - 72 -0.299307 1.147070 1 U fyyz 144 -0.349431 1.120394 1 U fxzz - 58 -0.977303 -0.464710 1 U fxyy 133 0.417733 -0.983322 1 U fxyz + 132 1.544960 -0.630691 1 U fxyy 130 -0.002910 1.660830 1 U fxxy + 142 -1.509073 0.616041 1 U fxyy 140 0.002843 -1.622251 1 U fxxy + 59 1.267203 -0.231740 1 U fxyz 69 -1.237768 0.226357 1 U fxyz + 57 -0.050215 -1.229453 1 U fxxz 62 0.378871 1.169958 1 U fyyz + 67 0.049049 1.200895 1 U fxxz 72 -0.370070 -1.142782 1 U fyyz Vector 98 Occ=0.000000D+00 E=-5.710939D-01 - MO Center= 8.4D-10, 7.1D-12, -6.2D-11, r^2= 1.5D+00 + MO Center= -3.4D-11, 2.0D-11, -1.5D-10, r^2= 2.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 137 1.312006 -0.047218 1 U fyzz 147 -1.281530 0.046121 1 U fyzz - 133 -0.004934 -1.224225 1 U fxyz 136 -1.213521 -0.027197 1 U fyyz - 60 1.201155 -0.029664 1 U fxzz 143 0.004819 1.195788 1 U fxyz - 146 1.185332 0.026566 1 U fyyz 70 -1.173254 0.028975 1 U fxzz - 132 -0.179067 -1.067069 1 U fxyy 59 1.059910 -0.132280 1 U fxyz + 58 1.632856 0.349962 1 U fxyy 56 -0.294063 -1.632937 1 U fxxy + 68 -1.594927 -0.341833 1 U fxyy 66 0.287232 1.595006 1 U fxxy + 133 -1.288050 -0.000163 1 U fxyz 143 1.258130 0.000159 1 U fxyz + 131 -0.171164 -1.219000 1 U fxxz 136 -0.162504 1.219000 1 U fyyz + 141 0.167188 1.190684 1 U fxxz 146 0.158729 -1.190684 1 U fyyz Vector 99 Occ=0.000000D+00 E=-5.710939D-01 - MO Center= 6.8D-10, 1.5D-10, 1.7D-10, r^2= 2.5D+00 + MO Center= -1.7D-11, -2.1D-11, -1.8D-10, r^2= 1.6D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 59 -1.202995 1.229942 1 U fxyz 69 1.175051 -1.201372 1 U fxyz - 57 1.175633 1.100645 1 U fxxz 56 1.145325 1.108975 1 U fxxy - 67 -1.148325 -1.075079 1 U fxxz 66 -1.118721 -1.083215 1 U fxxy - 133 1.089421 1.021921 1 U fxyz 143 -1.064115 -0.998184 1 U fxyz - 58 -0.598014 0.600615 1 U fxyy 68 0.584123 -0.586663 1 U fxyy + 133 -2.370229 0.000508 1 U fxyz 143 2.315172 -0.000496 1 U fxyz + 63 1.193073 -1.043662 1 U fyzz 60 1.042261 -1.193073 1 U fxzz + 73 -1.165359 1.019420 1 U fyzz 70 -1.018051 1.165359 1 U fxzz + 136 -1.043408 -0.007958 1 U fyyz 131 -1.042515 0.007958 1 U fxxz + 146 1.019172 0.007773 1 U fyyz 141 1.018299 -0.007773 1 U fxxz Vector 100 Occ=0.000000D+00 E=-5.710939D-01 - MO Center= 5.8D-10, 4.5D-12, -1.4D-12, r^2= 1.3D+00 + MO Center= -1.3D-12, -3.9D-13, -5.2D-10, r^2= 3.1D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 133 -0.062003 -1.719222 1 U fxyz 143 0.060563 1.679286 1 U fxyz - 131 1.610246 -0.022839 1 U fxxz 130 1.593535 -0.049408 1 U fxxy - 141 -1.572842 0.022308 1 U fxxz 140 -1.556520 0.048261 1 U fxxy - 59 -1.493509 0.022667 1 U fxyz 69 1.458817 -0.022141 1 U fxyz - 132 -0.038075 -0.846781 1 U fxyy 142 0.037190 0.827111 1 U fxyy + 59 -2.360943 0.205078 1 U fxyz 69 2.306102 -0.200315 1 U fxyz + 137 -1.278850 -0.936562 1 U fyzz 134 -1.141759 -1.098074 1 U fxzz + 147 1.249145 0.914807 1 U fyzz 144 1.115238 1.072567 1 U fxzz + 62 -1.039101 0.098379 1 U fyyz 57 -1.039220 0.082398 1 U fxxz + 72 1.014964 -0.096094 1 U fyyz 67 1.015080 -0.080484 1 U fxxz Vector 101 Occ=0.000000D+00 E=-5.322480D-01 - MO Center= 4.4D-10, -1.1D-11, -1.1D-11, r^2= 3.4D+00 + MO Center= 4.4D-12, -1.6D-11, -2.1D-10, r^2= 6.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 -2.822561 0.094277 1 U py 91 2.600712 0.000000 1 U pz - 15 2.222084 0.073027 1 U px 145 2.133003 -0.071245 1 U fyyy - 140 2.133003 -0.071245 1 U fxxy 147 2.133003 -0.071245 1 U fyzz - 148 -1.965352 0.000000 1 U fzzz 141 -1.965352 0.000000 1 U fxxz - 146 -1.965352 0.000000 1 U fyyz 65 -1.679223 -0.055187 1 U fxxx + 15 1.893530 2.488821 1 U px 91 2.700494 0.000000 1 U pz + 16 -2.488821 -0.806964 1 U py 65 -1.430936 -1.880796 1 U fxxx + 68 -1.430936 -1.880796 1 U fxyy 70 -1.430936 -1.880796 1 U fxzz + 148 -2.040757 0.000000 1 U fzzz 141 -2.040757 0.000000 1 U fxxz + 146 -2.040757 0.000000 1 U fyyz 71 1.880796 0.609821 1 U fyyy Vector 102 Occ=0.000000D+00 E=-5.322480D-01 - MO Center= 2.4D-10, 2.5D-12, -9.9D-12, r^2= 1.9D+00 + MO Center= -9.6D-12, -4.2D-12, -1.7D-10, r^2= 3.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.093603 2.822270 1 U py 17 -0.172870 -2.595264 1 U pz - 89 0.220633 2.212551 1 U px 71 -0.070735 -2.132783 1 U fyyy - 66 -0.070735 -2.132783 1 U fxxy 73 -0.070735 -2.132783 1 U fyzz - 74 0.130637 1.961235 1 U fzzz 67 0.130637 1.961235 1 U fxxz - 72 0.130637 1.961235 1 U fyyz 139 -0.166732 -1.672019 1 U fxxx + 89 -0.319635 3.211979 1 U px 17 2.194250 -1.566629 1 U pz + 90 1.645350 -1.874615 1 U py 139 0.241547 -2.427285 1 U fxxx + 142 0.241547 -2.427285 1 U fxyy 144 0.241547 -2.427285 1 U fxzz + 74 -1.658189 1.183898 1 U fzzz 67 -1.658189 1.183898 1 U fxxz + 72 -1.658189 1.183898 1 U fyyz 145 -1.243387 1.416642 1 U fyyy Vector 103 Occ=0.000000D+00 E=-5.322480D-01 - MO Center= 4.8D-10, 2.3D-11, 1.9D-11, r^2= 3.8D+00 + MO Center= -5.9D-13, -7.7D-12, -3.2D-11, r^2= 4.3D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 90 2.785372 -0.150873 1 U py 91 2.564439 0.000000 1 U pz - 15 2.340593 -0.072717 1 U px 147 -2.104899 0.114014 1 U fyzz - 140 -2.104899 0.114014 1 U fxxy 145 -2.104899 0.114014 1 U fyyy - 146 -1.937940 0.000000 1 U fyyz 141 -1.937940 0.000000 1 U fxxz - 148 -1.937940 0.000000 1 U fzzz 65 -1.768780 0.054952 1 U fxxx + 16 -2.283029 1.973656 1 U py 91 -2.941936 0.000000 1 U pz + 15 -0.968281 2.283029 1 U px 71 1.725280 -1.491487 1 U fyyy + 73 1.725280 -1.491487 1 U fyzz 66 1.725280 -1.491487 1 U fxxy + 148 2.223214 0.000000 1 U fzzz 146 2.223214 0.000000 1 U fyyz + 141 2.223214 0.000000 1 U fxxz 65 0.731727 -1.725280 1 U fxxx Vector 104 Occ=0.000000D+00 E=-5.322480D-01 - MO Center= 2.5D-10, -4.2D-12, 3.2D-12, r^2= 1.9D+00 + MO Center= 1.8D-12, -1.6D-12, -7.6D-12, r^2= 1.6D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 16 0.100646 -2.787965 1 U py 17 -0.046147 -2.563746 1 U pz - 89 -0.030514 2.341252 1 U px 73 -0.076058 2.106859 1 U fyzz - 66 -0.076058 2.106859 1 U fxxy 71 -0.076058 2.106859 1 U fyyy - 72 0.034873 1.937416 1 U fyyz 67 0.034873 1.937416 1 U fxxz - 74 0.034873 1.937416 1 U fzzz 139 0.023059 -1.769279 1 U fxxx + 90 -1.811336 2.540008 1 U py 17 -0.465160 -2.908952 1 U pz + 145 1.368822 -1.919478 1 U fyyy 147 1.368822 -1.919478 1 U fyzz + 140 1.368822 -1.919478 1 U fxxy 89 -2.074848 1.097616 1 U px + 74 0.351520 2.198288 1 U fzzz 72 0.351520 2.198288 1 U fyyz + 67 0.351520 2.198288 1 U fxxz 139 1.567958 -0.829466 1 U fxxx Vector 105 Occ=0.000000D+00 E=-4.384090D-01 - MO Center= -3.4D-10, -1.7D-13, 7.2D-12, r^2= 2.7D+01 + MO Center= 1.3D-11, 9.5D-12, 3.2D-10, r^2= 1.3D+01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 17.407391 0.902739 1 U s 5 11.533419 0.598118 1 U s - 39 -5.837774 -0.302744 1 U dxx 42 -5.837774 -0.302744 1 U dyy - 44 -5.837774 -0.302744 1 U dzz 3 -5.743714 -0.297866 1 U s - 38 -4.649664 -0.241129 1 U dzz 36 -4.649664 -0.241129 1 U dyy - 33 -4.649664 -0.241129 1 U dxx 27 -2.122401 -0.110067 1 U dxx + 4 -12.033968 12.611103 1 U s 5 -7.973211 8.355597 1 U s + 42 4.035733 -4.229282 1 U dyy 39 4.035733 -4.229282 1 U dxx + 44 4.035733 -4.229282 1 U dzz 3 3.970708 -4.161139 1 U s + 38 3.214376 -3.368534 1 U dzz 33 3.214376 -3.368534 1 U dxx + 36 3.214376 -3.368534 1 U dyy 30 1.467245 -1.537612 1 U dyy Vector 106 Occ=0.000000D+00 E=-4.384090D-01 - MO Center= 6.7D-14, 1.5D-16, 1.5D-12, r^2= 2.2D-03 + MO Center= 8.2D-14, 5.8D-17, -2.6D-15, r^2= 2.1D-05 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 17.430781 0.007230 1 U s 79 11.548917 0.004790 1 U s - 113 -5.845618 -0.002425 1 U dxx 116 -5.845618 -0.002425 1 U dyy - 118 -5.845618 -0.002425 1 U dzz 77 -5.751431 -0.002386 1 U s - 112 -4.655911 -0.001931 1 U dzz 110 -4.655911 -0.001931 1 U dyy - 107 -4.655911 -0.001931 1 U dxx 101 -2.125253 -0.000882 1 U dxx + 78 17.431474 -0.000036 1 U s 79 11.549376 -0.000024 1 U s + 116 -5.845851 0.000012 1 U dyy 113 -5.845851 0.000012 1 U dxx + 118 -5.845851 0.000012 1 U dzz 77 -5.751660 0.000012 1 U s + 112 -4.656097 0.000010 1 U dzz 107 -4.656097 0.000010 1 U dxx + 110 -4.656097 0.000010 1 U dyy 101 -2.125337 0.000004 1 U dxx Vector 107 Occ=0.000000D+00 E=-1.844965D-01 - MO Center= -1.9D-08, -1.9D-12, -6.0D-11, r^2= 3.4D+00 + MO Center= 1.7D-09, 3.6D-12, 9.8D-09, r^2= 2.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 16.994714 0.000000 1 U pz 15 -16.994714 0.000000 1 U px - 16 0.000000 16.994714 1 U py 141 -7.795314 0.000000 1 U fxxz - 148 -7.795314 0.000000 1 U fzzz 146 -7.795314 0.000000 1 U fyyz - 65 7.795314 0.000000 1 U fxxx 66 0.000000 -7.795314 1 U fxxy - 71 0.000000 -7.795314 1 U fyyy 70 7.795314 0.000000 1 U fxzz + 17 15.345013 -6.779306 1 U pz 89 15.345013 -6.779306 1 U px + 90 6.779306 15.345013 1 U py 74 -7.038612 3.109603 1 U fzzz + 72 -7.038612 3.109603 1 U fyyz 67 -7.038612 3.109603 1 U fxxz + 139 -7.038612 3.109603 1 U fxxx 142 -7.038612 3.109603 1 U fxyy + 144 -7.038612 3.109603 1 U fxzz 145 -3.109603 -7.038612 1 U fyyy Vector 108 Occ=0.000000D+00 E=-1.844965D-01 - MO Center= 8.0D-12, 1.0D-13, 5.7D-10, r^2= 1.5D+00 + MO Center= -1.3D-09, -4.7D-12, 1.6D-10, r^2= 3.4D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 -11.422299 -12.583775 1 U pz 89 -11.422299 -12.583775 1 U px - 90 12.583775 -11.422299 1 U py 67 5.239300 5.772058 1 U fxxz - 74 5.239300 5.772058 1 U fzzz 72 5.239300 5.772058 1 U fyyz - 139 5.239300 5.772058 1 U fxxx 144 5.239300 5.772058 1 U fxzz - 142 5.239300 5.772058 1 U fxyy 145 -5.772058 5.239300 1 U fyyy + 91 -16.775828 0.000000 1 U pz 15 16.775828 0.000000 1 U px + 16 0.000000 -16.775828 1 U py 148 7.694913 0.000000 1 U fzzz + 146 7.694913 0.000000 1 U fyyz 141 7.694913 0.000000 1 U fxxz + 65 -7.694913 0.000000 1 U fxxx 68 -7.694913 0.000000 1 U fxyy + 70 -7.694913 0.000000 1 U fxzz 71 0.000000 7.694913 1 U fyyy Vector 109 Occ=0.000000D+00 E=-1.824070D-01 - MO Center= 1.9D-08, 1.1D-11, -1.1D-09, r^2= 1.9D+01 + MO Center= -4.5D-10, 1.0D-11, -5.8D-09, r^2= 9.5D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 4 -78.334074 -4.692225 1 U s 3 24.038553 1.439914 1 U s - 33 21.925398 1.313335 1 U dxx 36 21.925398 1.313335 1 U dyy - 38 21.925398 1.313335 1 U dzz 5 -12.869375 -0.770878 1 U s - 44 10.663752 0.638761 1 U dzz 42 10.663752 0.638761 1 U dyy - 39 10.663752 0.638761 1 U dxx 30 4.707045 0.281953 1 U dyy + 4 -55.232534 55.745951 1 U s 3 16.949331 -17.106885 1 U s + 33 15.459368 -15.603072 1 U dxx 36 15.459368 -15.603072 1 U dyy + 38 15.459368 -15.603072 1 U dzz 5 -9.074061 9.158410 1 U s + 44 7.518900 -7.588792 1 U dzz 39 7.518900 -7.588792 1 U dxx + 42 7.518900 -7.588792 1 U dyy 32 3.318888 -3.349739 1 U dzz Vector 110 Occ=0.000000D+00 E=-1.824070D-01 - MO Center= 5.4D-13, 4.7D-18, 9.1D-12, r^2= 4.3D-06 + MO Center= -4.2D-12, -5.1D-18, 1.6D-13, r^2= 2.3D-06 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 78 -78.474480 0.010622 1 U s 77 24.081639 -0.003260 1 U s - 107 21.964697 -0.002973 1 U dxx 110 21.964697 -0.002973 1 U dyy - 112 21.964697 -0.002973 1 U dzz 79 -12.892442 0.001745 1 U s - 118 10.682866 -0.001446 1 U dzz 116 10.682866 -0.001446 1 U dyy - 113 10.682866 -0.001446 1 U dxx 106 4.715482 -0.000638 1 U dzz + 78 -78.474479 -0.000089 1 U s 77 24.081639 0.000027 1 U s + 110 21.964697 0.000025 1 U dyy 107 21.964697 0.000025 1 U dxx + 112 21.964697 0.000025 1 U dzz 79 -12.892442 -0.000015 1 U s + 118 10.682866 0.000012 1 U dzz 113 10.682866 0.000012 1 U dxx + 116 10.682866 0.000012 1 U dyy 106 4.715482 0.000005 1 U dzz Vector 111 Occ=0.000000D+00 E=-6.075427D-02 - MO Center= 1.1D-10, 3.1D-11, 4.9D-11, r^2= 2.7D+00 + MO Center= 3.5D-11, -5.2D-11, -4.2D-11, r^2= 2.8D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 8.790410 20.301220 1 U pz 15 17.121804 -6.487842 1 U px - 16 6.487842 15.889208 1 U py 90 10.576116 -4.721241 1 U py - 89 -4.069169 -9.725103 1 U px 72 -3.853168 -8.898789 1 U fyyz - 67 -3.853168 -8.898789 1 U fxxz 74 -3.853168 -8.898789 1 U fzzz - 65 -7.505132 2.843865 1 U fxxx 70 -7.505132 2.843865 1 U fxzz + 91 -20.969164 0.000000 1 U pz 15 -11.010186 -17.058154 1 U px + 16 17.058154 9.958978 1 U py 148 9.191575 0.000000 1 U fzzz + 141 9.191575 0.000000 1 U fxxz 146 9.191575 0.000000 1 U fyyz + 65 4.826179 7.477231 1 U fxxx 70 4.826179 7.477231 1 U fxzz + 68 4.826179 7.477231 1 U fxyy 71 -7.477231 -4.365395 1 U fyyy Vector 112 Occ=0.000000D+00 E=-6.075427D-02 - MO Center= 4.7D-11, 7.0D-13, -2.8D-12, r^2= 7.5D-01 + MO Center= -3.1D-11, 3.8D-11, -9.6D-11, r^2= 1.2D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 -22.407376 0.000000 1 U pz 89 -0.838773 -18.025307 1 U px - 90 -16.882541 0.324871 1 U py 16 -0.145292 11.717808 1 U py - 15 -10.689568 0.145292 1 U px 146 9.821997 0.000000 1 U fyyz - 141 9.821997 0.000000 1 U fxxz 148 9.821997 0.000000 1 U fzzz - 139 0.367666 7.901171 1 U fxxx 144 0.367666 7.901171 1 U fxzz + 17 -11.962239 17.368522 1 U pz 89 -7.704733 -18.692146 1 U px + 90 -1.323624 19.666972 1 U py 74 5.243500 -7.613278 1 U fzzz + 67 5.243500 -7.613278 1 U fxxz 72 5.243500 -7.613278 1 U fyyz + 139 3.377275 8.193472 1 U fxxx 144 3.377275 8.193472 1 U fxzz + 142 3.377275 8.193472 1 U fxyy 145 0.580194 -8.620775 1 U fyyy Vector 113 Occ=0.000000D+00 E=-6.075427D-02 - MO Center= 9.2D-11, -8.8D-11, 8.6D-11, r^2= 4.2D+00 + MO Center= 5.0D-12, 1.3D-11, -1.3D-11, r^2= 3.0D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 17 16.624509 -11.960410 1 U pz 15 10.891452 15.958210 1 U px - 16 -15.958210 10.369420 1 U py 90 -6.280043 -9.001150 1 U py - 89 -7.623359 5.680367 1 U px 74 -7.287148 5.242698 1 U fzzz - 67 -7.287148 5.242698 1 U fxxz 72 -7.287148 5.242698 1 U fyyz - 65 -4.774134 -6.995085 1 U fxxx 68 -4.774134 -6.995085 1 U fxyy + 16 -19.179244 10.617387 1 U py 15 -9.638080 19.179244 1 U px + 91 -20.255467 0.000000 1 U pz 66 8.406985 -4.654001 1 U fxxy + 73 8.406985 -4.654001 1 U fyzz 71 8.406985 -4.654001 1 U fyyy + 68 4.224734 -8.406985 1 U fxyy 70 4.224734 -8.406985 1 U fxzz + 65 4.224734 -8.406985 1 U fxxx 148 8.878734 0.000000 1 U fzzz Vector 114 Occ=0.000000D+00 E=-6.075427D-02 - MO Center= 3.6D-11, -5.6D-13, -1.7D-12, r^2= 5.7D-01 + MO Center= -1.1D-11, -1.3D-11, -1.7D-10, r^2= 1.7D+00 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 -20.169186 0.000000 1 U pz 89 0.485862 19.578283 1 U px - 90 19.239802 -0.882424 1 U py 16 0.144865 10.797263 1 U py - 15 -9.371923 -0.144865 1 U px 148 8.840914 0.000000 1 U fzzz - 141 8.840914 0.000000 1 U fxxz 146 8.840914 0.000000 1 U fyyz - 139 -0.212971 -8.581899 1 U fxxx 142 -0.212971 -8.581899 1 U fxyy + 90 -21.782038 2.803601 1 U py 89 -19.100322 -9.982274 1 U px + 17 16.296720 -11.799764 1 U pz 140 9.547888 -1.228924 1 U fxxy + 147 9.547888 -1.228924 1 U fyzz 145 9.547888 -1.228924 1 U fyyy + 142 8.372390 4.375607 1 U fxyy 144 8.372390 4.375607 1 U fxzz + 139 8.372390 4.375607 1 U fxxx 74 -7.143466 5.172281 1 U fzzz Vector 115 Occ=0.000000D+00 E= 7.576764D-01 - MO Center= -3.8D-10, 5.3D-12, 6.7D-12, r^2= 1.6D+00 + MO Center= 1.3D-12, 1.1D-13, 3.9D-11, r^2= 2.7D-01 Bfn. Coefficient Function Bfn. Coefficient Function ---- ------------------- ------------ ---- ------------------- ------------ - 91 29.040985 0.000000 1 U pz 16 0.000000 29.040985 1 U py - 15 -29.040985 0.000000 1 U px 148 -11.703580 0.000000 1 U fzzz - 71 0.000000 -11.703580 1 U fyyy 146 -11.703580 0.000000 1 U fyyz - 73 0.000000 -11.703580 1 U fyzz 141 -11.703580 0.000000 1 U fxxz - 66 0.000000 -11.703580 1 U fxxy 65 11.703580 0.000000 1 U fxxx + 17 -11.753528 26.554710 1 U pz 89 -11.753528 26.554710 1 U px + 90 -26.554710 -11.753528 1 U py 74 4.736697 -10.701606 1 U fzzz + 67 4.736697 -10.701606 1 U fxxz 72 4.736697 -10.701606 1 U fyyz + 139 4.736697 -10.701606 1 U fxxx 142 4.736697 -10.701606 1 U fxyy + 144 4.736697 -10.701606 1 U fxzz 145 10.701606 4.736697 1 U fyyy --------------------------------------------- @@ -16657,27 +16657,27 @@ task sodft energy alpha 21 22 23 24 25 26 27 28 29 30 - beta 2 10 11 2 9 2 2 10 11 2 + beta 2 11 9 2 10 2 2 11 9 2 overlap 0.047 0.000 0.000 0.047 0.000 0.047 0.033 0.000 0.000 0.033 alpha 31 32 33 34 35 36 37 38 39 40 - beta 9 2 2 10 11 2 9 2 2 10 + beta 10 2 2 11 9 2 10 2 2 11 overlap 0.000 0.033 0.012 0.000 0.000 0.012 0.000 0.012 0.003 0.000 alpha 41 42 43 44 45 46 47 48 49 50 - beta 11 2 9 2 9 10 11 9 9 9 + beta 9 2 10 2 9 10 11 9 11 9 overlap 0.000 0.003 0.000 0.003 0.035 0.035 0.035 0.035 0.000 0.035 alpha 51 52 53 54 55 56 57 58 59 60 - beta 10 11 10 11 9 10 11 9 9 9 + beta 10 11 10 11 9 10 11 9 11 9 overlap 0.035 0.035 0.035 0.035 0.015 0.015 0.015 0.015 0.000 0.015 alpha 61 62 63 64 65 66 67 68 69 70 - beta 10 11 10 11 9 10 11 9 9 9 + beta 10 11 10 11 9 10 11 9 11 9 overlap 0.015 0.015 0.015 0.015 0.027 0.027 0.027 0.027 0.000 0.027 @@ -16691,10 +16691,33 @@ task sodft energy = 0.0904 (Exact = 0.0000) - Task times cpu: 102.2s wall: 102.3s + Task times cpu: 67.5s wall: 83.3s Summary of allocated global arrays ----------------------------------- - No active global arrays + array 0 => double precision Movecs Re(74,74), handle: -987 + array 1 => double precision Movecs Re(74,74), handle: -986 + array 2 => double precision Movecs Im(74,74), handle: -985 + array 3 => double precision Movecs Re(74,74), handle: -984 + array 4 => double precision Movecs Im(74,74), handle: -983 + array 5 => double precision Movecs Re(74,74), handle: -982 + array 6 => double precision Movecs Im(74,74), handle: -981 + array 7 => double precision Movecs Re(74,74), handle: -980 + array 8 => double precision Movecs Im(74,74), handle: -979 + array 9 => double precision Movecs Re(74,74), handle: -978 + array 10 => double precision Movecs Im(74,74), handle: -977 + array 11 => double precision Movecs Re(74,74), handle: -976 + array 12 => double precision Movecs Im(74,74), handle: -975 + array 13 => double precision Movecs Re(74,74), handle: -974 + array 14 => double precision Movecs Im(74,74), handle: -973 + array 15 => double precision Movecs Re(74,74), handle: -972 + array 16 => double precision Movecs Im(74,74), handle: -971 + array 17 => double precision Movecs Re(74,74), handle: -970 + array 18 => double precision Movecs Im(74,74), handle: -969 + array 19 => double precision Movecs Re(74,74), handle: -968 + array 20 => double precision Movecs Im(74,74), handle: -967 + array 21 => double precision Movecs Re(74,74), handle: -966 + array 22 => double precision Movecs Im(74,74), handle: -965 + array 23 => double precision Movecs Im(74,74), handle: -963 @@ -16702,11 +16725,11 @@ task sodft energy ------------------------------ create destroy get put acc scatter gather read&inc -calls: 7566 7566 1.39e+05 1.10e+05 7.42e+04 0 0 1.48e+04 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 9.25e+08 5.78e+08 2.96e+08 0.00e+00 0.00e+00 1.18e+05 -bytes remote: 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 -Max memory consumed for GA by this process: 13449056 bytes +calls: 8100 8076 8.02e+04 5.24e+04 1.93e+04 0 0 5742 +number of processes/call 1.58e+00 1.62e+00 1.13e+00 0.00e+00 0.00e+00 +bytes total: 4.39e+08 3.06e+08 9.88e+07 0.00e+00 0.00e+00 4.59e+04 +bytes remote: 1.62e+08 1.50e+08 1.91e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 4019384 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -16717,9 +16740,9 @@ MA usage statistics: current number of blocks 0 0 maximum number of blocks 42 53 current total bytes 0 0 - maximum total bytes 64084248 21269464 - maximum total K-bytes 64085 21270 - maximum total M-bytes 65 22 + maximum total bytes 16898328 21269464 + maximum total K-bytes 16899 21270 + maximum total M-bytes 17 22 NWChem Input Module @@ -16745,7 +16768,7 @@ MA usage statistics: AUTHORS & CONTRIBUTORS ---------------------- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, - M. Valiev, H. J. J. Van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, + M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, @@ -16758,4 +16781,4 @@ MA usage statistics: X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. - Total times cpu: 564.9s wall: 565.5s + Total times cpu: 278.4s wall: 321.0s diff --git a/QA/tests/xe_zora_sf/xe_zora_sf.nw b/QA/tests/xe_zora_sf/xe_zora_sf.nw index d2a457690c..a0275adf49 100644 --- a/QA/tests/xe_zora_sf/xe_zora_sf.nw +++ b/QA/tests/xe_zora_sf/xe_zora_sf.nw @@ -1,3 +1,4 @@ +echo start geometry noautoz units au